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CH2DZ6T.OPT-GEOM
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CH2DZ6T.OPT-GEOM
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**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 18:42
THIS PROGRAM COMPUTES INTEGRALS OVER SYMMETRY ORBITALS.
THE ATOMIC ORBITALS ARE CONTRACTED GAUSSIAN ORBITALS.
THE POINT GROUPS ARE LIMITED TO D2H AND ITS SUBGROUPS.
R. M. PITZER
H. F. SCHAEFER
INTEGRAL LABEL: INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
NUCLEAR REPULSION ENERGY 6.101572237724
IRREDUCIBLE REPRESENTATION 1 2
DEGENERACY 1 1
LABEL A' A"
**********************
** CARBON ATOMS **
**********************
NUCLEAR CHARGE 6.00
CENTER X Y Z
1 0.00000000 0.00000000 0.00000000
1S ORBITALS
ORBITAL EXPONENTS 4232.610 634.8820 146.0970 42.49740 14.18920 1.966600
CONTRACTION COEFFICIENTS 2.0290005E-03 1.5535004E-02 7.5411019E-02 0.2571211 0.5965551 0.2425171
SYMMETRY ORBITALS
Center AO 1A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 5.147700
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 2A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 0.4962000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 3A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 0.1533000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 4A' 1
1 1S 1.0000
2P ORBITALS
ORBITAL EXPONENTS 18.15570 3.986400 1.142900 0.3594000
CONTRACTION COEFFICIENTS 1.8534003E-02 0.1154420 0.3862061 0.6400891
SYMMETRY ORBITALS
Center AO 5A' 1 6A' 1 1A" 1
1 X 0.0000 0.0000 1.0000
1 Y 1.0000 0.0000 0.0000
1 Z 0.0000 1.0000 0.0000
2P ORBITALS
ORBITAL EXPONENTS 0.1146000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 7A' 1 8A' 1 2A" 1
1 X 0.0000 0.0000 1.0000
1 Y 1.0000 0.0000 0.0000
1 Z 0.0000 1.0000 0.0000
**********************
** HYDROGEN ATOMS **
**********************
NUCLEAR CHARGE 1.00
CENTER X Y Z
1 0.00000000 -1.86649874 0.86458101
1S ORBITALS
ORBITAL EXPONENTS 19.24060 2.899200 0.6534000
CONTRACTION COEFFICIENTS 3.2828077E-02 0.2312085 0.8172399
SYMMETRY ORBITALS
Center AO 9A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 0.1776000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 10A' 1
1 1S 1.0000
**********************
** HYDROGEN ATOMS **
**********************
NUCLEAR CHARGE 1.00
CENTER X Y Z
1 0.00000000 1.86649874 0.86458101
1S ORBITALS
ORBITAL EXPONENTS 19.24060 2.899200 0.6534000
CONTRACTION COEFFICIENTS 3.2828077E-02 0.2312085 0.8172399
SYMMETRY ORBITALS
Center AO 11A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 0.1776000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 12A' 1
1 1S 1.0000
INTERNUCLEAR DISTANCES ( A.U.)
------------------------------
1 2 3
1 0.0000000 2.0570167 2.0570167
2 2.0570167 0.0000000 3.7329975
3 2.0570167 3.7329975 0.0000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 2 3
1 0.0000000 1.0885261 1.0885261
2 1.0885261 0.0000000 1.9754166
3 1.0885261 1.9754166 0.0000000
61 S INTEGRALS IN 9 SECTORS
61 T INTEGRALS IN 9 SECTORS
69 V INTEGRALS IN 9 SECTORS
3009 INTEGRALS IN 18 SECTORS 0 ACTUALLY
TOTAL OF 3200 INTEGRALS IN 56 SECTORS ARE WRITTEN ON TAPE 34
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 18:43
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 13.8500 SEC OR 0 HOUR(S) 0 MINUTE(S) 13.8500 SECONDS
PROGRAM TOTAL CPU TIME = 15.6500 SEC OR 0 HOUR(S) 0 MINUTE(S) 15.6500 SECONDS
PROGRAM TOTAL CONNECT TIME = 26.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 26.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 18:43
******* THE GVBSCF PROGRAM ******
WRITTEN BY M.D.P. FROM UAB AT UCB
*********************************
BLABEL = INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
ENUC = 6.10157224
NST = 2
NDEG = 12 2
SCF LABEL = SCF INPUT FOR CS-SYMMETRY CH2 (DZ) OPE
INPUT OPTIONS FOR GVBSCF:
0 12 10 1 0 0 0 0 6 150
================================
GENERAL PAIR-EXCITATION MCSCF
OCBSE METHOD IS ALWAYS USED FOR GRADIENT PART
================================
CONV CRITERION = 0.100D-11 MAX ITER = 150
SUPERMATRIX APPROACH
NBASIS = 14
NTRI = 105
NSYM = 2
NBFAO = 0
NBFSO = 0
NBATRI = 0
IPRNT = 0
TAPE = TAPE36
3009 TWO-ELECTRON INTEGRALS READ
2789 P AND Q INTEGRALS WRITTEN
0 Q INTEGRALS ARE ZERO
***** GVBSCF INFORMATION *****
SCF OCCUPATION INPUT
CLSD OPEN GVB1 GVB2 GVB3 YPEX YELPEX
SYMMETRY 1 1 1 0 0 0 4 4
SYMMETRY 2 0 1 0 0 0 0 0
ELECTRONS IN SYSTEM = 8
COUPLING CONSTANTS FOR OPEN SHELL :
0.00000 -1.00000
0.00000 -1.00000
0.00000 -1.00000
LEVEL SHIFT = 0.000000000000000000E+00
HIGH-SPIN OPEN SHELL
NCONF= 6
MOTYPE 1 2 3 4 5 6 14 14 14 14 14 14 2 14
NOMO 1 2 1 1 1 1
ISHT 1 2 5 5 5 5
IBEGIN 1 2 3 4 5 6
ISPOS 2 13 3 4 5 6
MOPOS 0 1 3 4 5 6 0 0 0 0 0 0 2 0
NDOCC,NSOCC,NSHL= 1 6 6
MOPEX 3 4 5 6
GUESS FROM PREVIOUS CALCULATION
ITER ETOT ESCF EONE ETWO SQDIF
1 -38.94048636203 -63.75326656 18.71120796 0.191D-01 0.466D-13
2 -38.94048636203 -63.75326656 18.71120796 0.394D-15 0.462D-13
CALCULATION CONVERGED IN 2 ITERATIONS
TIME: TOT 2.65 INIT 1.30 SCF 1.35HCJK 0.46 %HCJK/SCF 34.07
TOTAL ENERGY = -38.94048636203
SCF ENERGY = -45.04205859976
O-E ENERGY = -63.75326656251
T-E ENERGY = 18.71120796275
KIN ENERGY = 38.96450582158
POT ENERGY = -77.90499218361
VIR THEOREM = 1.99938355539
D.M. CONVERG = 0.39385841D-15
INTRASHL MAX = 0.00000000D+00
INTERS MX DF = 0.46210377D-13
***** PEMCSCF **
NUMBER OF CORRELATED ORBITALS = 4
NUMBER OF CONFIGURATIONS = 6
CONFIGURATION 1 COEF = 0.9930549 IS 1 1 0 0
CONFIGURATION 2 COEF = -0.0071678 IS 1 0 1 0
CONFIGURATION 3 COEF = -0.0827366 IS 1 0 0 1
CONFIGURATION 4 COEF = -0.0827366 IS 0 1 1 0
CONFIGURATION 5 COEF = -0.0071678 IS 0 1 0 1
CONFIGURATION 6 COEF = 0.0069609 IS 0 0 1 1
CORRESPONDING ORBITALS ARE 3 4 5 6
EIGENVALUES,EIGENVECTORS AND OCCUPATIONS
1 2 3 4 5 6 7 8 9 10
------------------------------------------------------------------------------------------------------------------------------
1 -0.6015474 -0.0579919 0.0796585 0.0796585 0.0909574 0.0909574 0.0145104 -0.0007859 0.1016224 -0.0312011
2 -0.4384307 -0.0802875 0.1088844 0.1088844 0.1273031 0.1273031 0.0128754 -0.0003828 0.1835334 -0.0692390
3 -0.0017973 0.2398057 -0.3112559 -0.3112559 -0.6793717 -0.6793717 -0.0064410 0.0071816 -1.5097226 0.6602095
4 0.0020077 0.3742468 -0.2162348 -0.2162348 -0.0358614 -0.0358614 -0.3012691 -0.0121669 2.3862596 -2.8837999
5 0.0000000 0.0000000 -0.3710973 0.3710973 -0.7896901 0.7896901 -0.0007849 0.1242413 0.0005087 0.0000902
6 -0.0000539 -0.6701444 -0.1226467 -0.1226467 -0.3542523 -0.3542523 0.7960616 0.0041746 0.2875857 0.0802172
7 0.0000000 0.0000000 -0.0465531 0.0465531 -0.0008973 0.0008973 -0.0042534 0.4492410 0.0035970 0.0004552
8 0.0000458 -0.2648773 -0.0267292 -0.0267292 -0.0577651 -0.0577651 -1.1977140 -0.0088656 0.1862569 -0.8937251
9 0.0004221 -0.0823334 0.0341286 -0.3146820 -0.0028230 0.8056234 0.2084451 -0.8877244 -0.3880554 -0.6913664
10 0.0002483 -0.1144823 0.0763516 -0.2026712 -0.0489520 0.3942267 0.0733644 1.5290685 -0.4594337 2.0991192
11 0.0004221 -0.0823334 -0.3146820 0.0341286 0.8056234 -0.0028230 0.1953846 0.8957520 -0.3785255 -0.6899083
12 0.0002483 -0.1144823 -0.2026712 0.0763516 0.3942267 -0.0489520 0.0970013 -1.5264097 -0.4773268 2.0965061
13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
14 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-11.2427596 -0.2383157 -0.7293822 -0.7293822 -0.0118040 -0.0118040 0.4888560 1.0310070 0.7411561 0.8860204
2.0000000 1.0000000 1.9861097 1.9861097 0.0138903 0.0138903 0.0000000 0.0000000 0.0000000 0.0000000
11 12 13 14
------------------------------------------------------
1 0.0000368 -1.7617654 0.0000000 0.0000000
2 0.0000763 1.9194483 0.0000000 0.0000000
3 -0.0006431 -0.3811615 0.0000000 0.0000000
4 0.0010673 0.3455730 0.0000000 0.0000000
5 0.3100798 -0.0000277 0.0000000 0.0000000
6 -0.0001534 -0.0068695 0.0000000 0.0000000
7 -2.8606717 -0.0000957 0.0000000 0.0000000
8 0.0004790 0.0449544 0.0000000 0.0000000
9 0.2976594 0.0475210 0.0000000 0.0000000
10 -2.2847438 -0.1166937 0.0000000 0.0000000
11 -0.2981860 0.0471293 0.0000000 0.0000000
12 2.2844056 -0.1160266 0.0000000 0.0000000
13 0.0000000 0.0000000 -0.7508461 -0.9193890
14 0.0000000 0.0000000 -0.3699752 1.1279026
0.4841200 23.8174362 -0.2019776 0.5095193
0.0000000 0.0000000 1.0000000 0.0000000
CARTESIAN COORDINATES
NO. X Y Z NUC
1 0.0000000 0.0000000 0.0000000 6.0000000
2 0.0000000 -1.8664987 0.8645810 1.0000000
3 0.0000000 1.8664987 0.8645810 1.0000000
CENTER OF MASS
CMX CMY CMZ
0.0000000 0.0000000 0.1243391
CARTESIAN COORDINATES W.R.T. CENTER OF MASS
NO. X Y Z W
1 0.0000000 0.0000000 -0.1243391 12.0000000
2 0.0000000 -1.8664987 0.7402419 1.0078250
3 0.0000000 1.8664987 0.7402419 1.0078250
DIPOLE MOMENTS W.R.T. CENTER OF MASS = IN DEBYE
DEX = 0.00000000 DNX = 0.00000000 DTX = 0.00000000
DEY = 0.00000000 DNY = 0.00000000 DTY = 0.00000000
DEZ = -1.21975054 DNZ = 1.86679853 DTZ = 0.64704799
TOTAL DIPOLE MOMENT W.R.T. CENTER OF MASS = 0.64704799 DEBYE
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 18:43
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 2.6800 SEC OR 0 HOUR(S) 0 MINUTE(S) 2.6800 SECONDS
PROGRAM TOTAL CPU TIME = 3.4100 SEC OR 0 HOUR(S) 0 MINUTE(S) 3.4100 SECONDS
PROGRAM TOTAL CONNECT TIME = 17.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 17.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 18:44
THE DERIVATIVE PROGRAM (VERSION OF 9/17/1986)
GVBSCF SCF FIRST
INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
NUCLEAR REPULSION ENERGY: 6.1015722377
SCF ENERGY: -38.9404863620
NUCLEAR CONTRIBUTION TO FIRST DERIVATIVES
CENTER X Y Z
1 0.000000000000 0.000000000000 1.191992332416
2 0.000000000000 1.358425326466 -0.595996166208
3 0.000000000000 -1.358425326466 -0.595996166208
ONE-ELECTRON CONTRIBUTION TO FIRST DERIVATIVES
CENTER X Y Z
1 0.000000000000 0.000000000000 -2.802737586829
2 0.000000000000 -3.201359364989 1.401368793415
3 0.000000000000 3.201359364988 1.401368793414
OVERLAP CONTRIBUTION TO FIRST DERIVATIVES
CENTER X Y Z
1 0.000000000000 0.000000000000 0.178350090357
2 0.000000000000 0.187498814626 -0.089175045178
3 0.000000000000 -0.187498814626 -0.089175045178
TWO-ELECTRON CONTRIBUTION TO FIRST DERIVATIVES
CENTER X Y Z
1 0.000000000000 0.000000000000 1.432395164101
2 0.000000000000 1.655435223992 -0.716197582050
3 0.000000000000 -1.655435223992 -0.716197582050
-----TOTAL SCF FIRST DERIVATIVES-----
CENTER X Y Z
1 0.000000000000 0.000000000000 0.000000000044
2 0.000000000000 0.000000000095 -0.000000000022
3 0.000000000000 -0.000000000095 -0.000000000022
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 18:45
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 29.4000 SEC OR 0 HOUR(S) 0 MINUTE(S) 29.4000 SECONDS
PROGRAM TOTAL CPU TIME = 30.6600 SEC OR 0 HOUR(S) 0 MINUTE(S) 30.6600 SECONDS
PROGRAM TOTAL CONNECT TIME = 51.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 51.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 18:45
THE INTERNAL ENERGY GRADIENT PROGRAM
INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
NATOM = 3
SCF ENERGY = -38.9404863620
MOLECULAR GEOMETRY
NO. CHARGE X Y Z
1 6.0000000000 0.0000000000 0.0000000000 0.0000000000
2 1.0000000000 0.0000000000 -1.8664987355 0.8645810056
3 1.0000000000 0.0000000000 1.8664987355 0.8645810056
CARTESIAN ENERGY GRADIENTS
NO. CHARGE X Y Z
1 6.0000000000 0.0000000000 0.0000000000 0.0000000000
2 1.0000000000 0.0000000000 0.0000000001 0.0000000000
3 1.0000000000 0.0000000000 -0.0000000001 0.0000000000
PARAMETERS FOR THE CALCULATION
NST = 2
NBND = 1
NLIB = 0
NDEF = 0
NTORS = 0
IFORCE = 0
IGRAD = 0
IATOM = 0
ICOOD = 0
IPRNT = 0
NINT = 3
NATOM = 3
N3N = 9
INTERNAL COORDINATES COORDINATE
NO.
BOND LENGTH
R K-L K L
2.05702 1 2 ( 1)
2.05702 1 3 ( 2)
BOND ANGLE
ANG-KLM K L M
130.29191 2 1 3 ( 3)
DETERM OF B MATRIX = 0.3752990D+01
INTERNAL ENERGY GRADIENTS
NO. COORD. GRAD.
1 2.0570167342 -0.0000000001
2 2.0570167342 -0.0000000001
3 2.2740227444 0.0000000000
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 18:45
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 0.2800 SEC OR 0 HOUR(S) 0 MINUTE(S) 0.2800 SECONDS
PROGRAM TOTAL CPU TIME = 0.4600 SEC OR 0 HOUR(S) 0 MINUTE(S) 0.4600 SECONDS
PROGRAM TOTAL CONNECT TIME = 2.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 2.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 18:45
THE GEOMETRY OPTIMIZATION PROGRAM
NCOOD = 2
NSORT = 1
IHESS = 0
IMETR = 0
IAGHES = 0
NVAR = 4
NROOT = 1
IPRNT = 0
NATOM = 3
N3N = 9
NINT = 3
IFORCE = 0
NSTORE = 0
NCASE = 3
NPLUS = 1
NDIF = -2
NCHNG = -1
NCONV = 7
NUNIQ = 2
GRADIENTS NORMS AND ENERGIES
NO. GNORM SNORM ENERGY
1 0.0000001414 0.0000001000 -38.9404863620
SORTED INTERNAL COORDINATE MATRIX
1
------------------
1 2.0570167
2 2.2740227
SORTED GRADIENT MATRIX
1
------------------
1 -0.0000001
2 0.0000000
:::::::::::::::::::::::::::
:::GEOMETRY IS OPTIMIZED:::
:::::::::::::::::::::::::::
GNORM = 0.0000000001 GCONV = 0.0000001000
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 18:45
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 0.2200 SEC OR 0 HOUR(S) 0 MINUTE(S) 0.2200 SECONDS
PROGRAM TOTAL CPU TIME = 0.3800 SEC OR 0 HOUR(S) 0 MINUTE(S) 0.3800 SECONDS
PROGRAM TOTAL CONNECT TIME = 2.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 2.0000 SECONDS