第1章 はじめに
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- ひろみ ももき
- 6 years ago
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1 Gaussian
2
3 ... 2 Gaussian ab initio Born-Oppenheimer Hartree-Fock SCF Møller-Plesset Gaussian Gaussian Z-matrix Gaussian Gaussian i
4 Q Q Q-3. SCF Q Q-5. Non-optimized Parameters... 4 Q-6. L03 4 Optimized Parameters Q Q Q Q-0. A Q-. MaxDisk Q-2. Z-matrix A-.... A- A A-2 ii
5 Gaussian Gaussian Gaussian John Pople (Gaussian 70) 998 Gaussian 98 Gaussian 3 Gaussian User s Reference [] [2] 2 Gaussian ab initio Gaussian 98 3 Gaussian 98 4 Gaussian 98 UNIX (Revision A..3) 3.2. Gaussian
6 2 Gaussian 98 ab initio Gaussian 98 (Molecular Mechanics) 2 3 ab initio 3 Schrödinger (2-) Gaussian 98 ab initio 2.. ab initio Gaussian ab initio [3-5] [6] [6,7] [2] 2... Born-Oppenheimer (time-independent) Schrödinger H ψ = Eψ (2-) n m n m n m n n m m 2 2 Z A Z AZ B H = + + i A (2-2) 2 2M r r R i= A= A i= A= ia i= j> i ij A= B> A M A A Z A A Born-Oppenheimer (2-2) 2 (2-2) m n n n m n n 2 Z A H elec = + i (2-3) 2 r r i= i= A= ia i= j> i ij AB 2
7 Schrödinger H elec Φ = ε Φ (2-4) elec elec elec E tot (2-5) m m Z AZ B Etot = ε elec + (2-5) R A= B> A AB Hartree-Fock SCF (2-4) Schrödinger Hartree-Fock χ φ i (r) α β χ = φ ( r) α( i) or χ = φ ( r) β ( i) (2-6) i i i i Pauli n Slater Ψ= φ ( r ) α() φ( r2 ) α(2) n! M φ ( r ) α( n) n φ ( r ) β () φ ( r ) β (2) 2 φ ( r ) β ( n) n M L L L φ ( r ) α() n n n 2 n φ ( r ) α(2) M M φ ( r ) α( n) φ ( r ) β () n φ ( r ) β (2) n 2 φ ( r ) α( n) n n (2-7) φ i (r) (2-3) h H elec = n i= h + i n n i= j> i r ij i 2 i = 2 A r ia (2-8) h i (2-8) i v Fock f(i) f ( i) = h + i v( i) (2-9) φ i (r) Hartree-Fock f φ ( r) = ε φ ( r) (2-0) i i i i (2-0) (SCF : Self-Consistent-Field Method) (2-0) ε i 3
8 n / 2 ε = H + (2J K ) (2-) i ii j= ij ij H ii J ij K ij H J K * ii = i ( ) hi () φi ()d r ij ij φ (2-2) = φ (2-3) * * i ( ) φ j (2) φi () φ j (2)drdr 2 r2 = φ (2-4) * * i ( ) φ j (2) φi (2) φ j ()d rdr 2 r2 E elec H ii ε i / 2 ( E = ε + ) (2-5) elec n i= i H ii (2-0) (Molecular Orbital) φ i (r) (Basis Function) (Roothaan SCF ) l φ = C (2-6) i µ = µ iφ µ φ µ (LCAO: Linear Combination of Atomic Orbitals) (Basis Set) 2..4 (2-6) l l m φ i = Cµ iφ µ = Cµ i dµ pg p (2-7) µ = µ = p= (2-6) (2-0) φ µ * * = νi µ ) f () φv ()d r ε i Cν i φµ () φv ν C ( ()d r (2-8) φ ν * S µν = φ µ ( ) φ v ( ) dr (2-9) (2-8) FC = SCe (2-20) Hartree-Fock (2-20) C F Fock n / 2 P * = 2 C µν µ ν (2-2) a a C a 4
9 5 ] ) ( ) ( ) ( ) ( ) ( ) ( ) ( ) ( [ ) ( ) ( ) ( ) ( )] ( ) ( )[ ( ) ( ) ( ) ( ) ( ) ( ) ( * * / * * * / * * * + = + = = d d d d 2 2 d d 2 d d r r r r r r r r v n a v a v n a v a a v v r r P h K J h f F φ φ φ φ φ φ φ φ φ φ φ φ φ φ φ φ σ λ µ λ σ λ µ ν µ µ µ µ µν (2-22) SCF-MO ab initio MO (Restricted) Hartree-Fock RHF 2 (n) n/2 (Unrestricted) Hartree-Fock UHF Møller-Plesset Schrödinger (2-4) Hartree-Fock Hartree-Fock Hartree-Fock (E corr ) Gaussian 98 (2-20) F S P Fock (2-20) C ε C P' P P' P=P'
10 Møller-Plesset Configuration Interaction, CI Coupled Cluster (CC) Møller-Plesset H = H 0 + λv (2-23) H 0 Hartree-Fock 2 3 ϕ ϕ + λϕ + λ ϕ + λ +L (2-24) = 0 2 ϕ3 E λ E + λ E + λ +L (2-25) = E0 2 E3 Hartree-Fock 0 E 0 +E E corr MP MP3 MP4 MP5 Coupled Cluster [,2] (2-7) Slater (STO) Gauss Gaussian Gauss (GTO) Slater 3 STO-3G 970 [8] 6-3G 6-3G 6-3G 6 Gauss 3 Gauss 6-3G 3 (Polarization Function) Li F d (6-3G* 6-3G(d)) p (6-3G** 6-3G(d,p)) Diffuse 6-3+G Gaussian 98 Dunning-Hujinaga [,2] GTO 6
11 Gaussian 98 Gaussian n n: 2 Gaussian 98 NMR [,2] 7
12 3 Gaussian98 Gaussian Gaussian 98. UNIX vi Emacs 2. PC EmEditor MS-WORD Windows Gaussian 98 UNIX 2 FTP PC UNIX FTP $rungauss ; 0 %chk=/shome/rikou/sophia/g98/hf ; 02 #P SP HF/6-3G(d) ; 03 ; 04 Single-Point Calculation for HF ; 05 ; 06 0 ; 07 H ; 08 F ; 09 9 (;) 02 8
13 : 02 : 03 : 04 : 05 : 06 : 07 : 08, 09 : Z-matrix 02 /shome/rikou/sophia/g98 hf.chk chk 03 Gaussian 98 #P ( ) )/( SP Hartree-Fock HF 2..2 Hartree-Fock (RHF) (UHF) 2 HF RHF 2 UHF Hartree-Fock UHF 6-3G(d) Gaussian Gaussian 98 User's Reference [] Z-matrix Z-matrix
14 H F Å $rungauss ; 0 %chk=/shome/rikou/sophia/g98/hf ; 02 #P Opt=Z-matrix HF/6-3G(d) ; 03 ; 04 Geometry Optimization for HF ; 05 ; 06 0 ; 07 H ; 08 F2 rhf ; 09 ; 0 rhf=0.90 ; ; 2 --Link-- ; 3 %chk=/shome/rikou/sophia/g98/hf ; 4 #P Freq HF/6-3G(d) Geom=check ; 5 ; 6 Frequency Calculation for HF ; 7 ; 8 0 ; 9 02, ( 3-) 03 Opt Opt=Z-matrix Z-matrix (Å) rhf H F 0
15 3-3 0~ Link-- 5 Freq Geom=check Hartree-Fock (HF) Møller-Plesset MPn ( 3-4) 3-4. HF MP2 MP3 MP4 MP5 SP Opt Freq SP Opt Freq MPn 2 5 (MP2 MP5) MP2 MP4 MP2 MP GTO Gaussian 98
16 Gaussian 98 GTO Diffuse STO-3G * H Xe 3-2G * or ** + H Xe 6-2G (d) H Cl 4-3G (d) or (d,p) H Ne 6-3G (3df,3pd) ++ H Kr 6-3G (3df,3pd) ++ H Kr 6-3G 6-3G Diffuse STO-3G Z-matrix Gaussian98 Z-matrix Z-matrix Z-matrix 3-6 Z-matrix 3-6. Z-matrix Ar ; 0 Gaussian Z-matrix 3-7 Z-matrix 3-7. Z-matrix H ; 0 2
17 F2 rhf ; 02 ; 03 rhf=0.90 ; 04 H F H F H (0 ) F F2 (H) rhf Z-matrix Z-matrix Z-matrix O ; 0 H2 roh ; 02 H3 roh2 2 ahoh ; 03 ; 04 roh=0.960 ; 05 roh2=0.96 ; 06 ahoh=00.0 ; (H3) Z-matrix 03 H3 roh2 3,, 2 ahoh Gaussian 98 a 0º < a < 80º Z-matrix Z-matrix Z-matrix C ; 0 Cl2 r2 ; 02 H3 r3 2 a3 ; 03 H4 r4 2 a4 3 d4 ; 04 H5 r5 2 a5 3 d5 ; 05 ; 06 r2=.760 ; 07 r3=.090 ; 08 3
18 r4=.09 ; 09 r5=.092 ; 0 a3=09.5 ; a4=09.6 ; 2 a5=09.7 ; 3 d4=20. ; 4 d5=-20.2 ; α Cl2 β H3 C C d 04 H4 H3 H4 H5 r4 4,, 2 d a4 4,, 2, 3 H4 d , 2, 3 α 4,, 2 β 3-2, 2 3,, 4 Gaussian 98 d -360º < d < 360º Z-matrix 3 (roh, roh2, ahoh) 2 OH, Z-matrix O ; 0 H2 roh ; 02 H3 roh 2 ahoh ; 03 ; 04 roh=0.960 ; 05 ahoh=00.0 ; Z-matrix 4
19 3-8 roh roh2 Gaussian 98 roh roh Z-matrix Gaussian 98 (X) X2 N H3 H4 H (NH 3 ) 3-. Z-matrix N ; 0 X2.0 ; 02 H3 rnh 2 axnh ; 03 H4 rnh 2 axnh ; 04 H5 rnh 2 axnh ; 05 ; 06 rnh=.000 ; 07 axnh=70.0 ; 08 3N-6 Z-matrix Z-matrix Gaussian 98 a 0º < a < 80º 80º Z-matrix Z-matrix C ; 0 N2 rcn ; 02 5
20 X ; 03 H3 rch ; 04 ; 05 rcn=.090 ; 06 rch=.450 ; [6] H Li Be B C N O F Na Mg Al Si P S Cl H Li Be B C N O F Na Mg Al Si P S Cl Z-matrix $rungauss ; 0 %chk=/shome/rikou/sophia/g98/h2o ; 02 #P Opt=z-matrix HF/6-3G(d) ; 03 ; 04 Full Optimization for H2O ; 05 ; 06 0 ; 07 6
21 O ; 08 H2 roh ; 09 H3 roh 2 ahoh ; 0 ; roh=0.960 ; 2 ahoh=00.0 ; OH HOH Z-matrix $rungauss ; 0 %chk=/shome/rikou/sophia/g98/h2o ; 02 #P Opt=z-matrix HF/6-3G(d) ; 03 ; 04 Partial Optimization for H2O ; 05 ; 06 0 ; 07 O ; 08 H2 roh ; 09 H3 roh 2 ahoh ; 0 ; ahoh=00.0 ; 2 ; 3 roh=0.960 ; 4 Z-matrix (0 ) (2 ) (4 ) 09, 0 roh Z-matrix Opt Z-matrix
22 $rungauss ; 0 %chk=/shome/rikou/sophia/g98/ch3cl ; 02 #P Opt=z-matrix HF/6-3G(d) ; 03 ; 04 Geometry Optimization for CH3Cl ; 05 ; 06 0 ; 07 C ; 08 Cl2 r2 ; 09 H3 r3 2 a3 ; 0 H4 r3 2 a ; H5 r3 2 a ; 2 ; 3 r2=.760 ; 4 r3=.090 ; 5 a3=09.5 ; 6 ; 7 --Link-- ; 8 %chk=/shome/rikou/sophia/g98/ch3cl ; 9 #P Freq HF/6-3G(d) Geom=check ; 20 ; 2 Frequency Calculation for CH3Cl ; 22 ; 23 0 ; 24 ; 25 --Link-- ; 26 %chk=/shome/rikou/sophia/g98/ch3cl ; 27 #P SP MP2/6-3+G(2d,p) Geom=check ; 28 ; 29 High Accuracy Single-Point Calculation for CH3Cl ; 30 ; 3 0 ; 32 HF/6-3G(d) MP2/6-3+G(2d,p) 8
23 MP2/6-3+G(2d,p)//HF/6-3G(d) 3.2. Gaussian 98 ),2) Gaussian 98 Gaussian Gaussian 98 UNIX PC PC PC telnet FTP UNIX UNIX [9,0] sophia g h2o.dat Gaussian 98 UNIX Gaussian 98 sagami biwa G98 G sophia@sagami [] => nohup G98 h2o.dat h2o.out & G98 ) Gaussian 98 UNIX (Revision A..3) 2) Gaussian 98 LSF LSF 9
24 Gaussian 98 dat, out nohup & UNIX Gaussian 98 nohup & Ctrl+C Ctrl+Z G Link (go.sh) #!/bin/csh ; 0 G98 h2o.dat h2o.out ; 02 G98 hf.dat hf.out ; 03 G98 ch3cl.dat ch3cl.out ; go.sh g98 chmod go.sh sophia@sagami [2] => chmod 755 go.sh sophia@sagami [3] => nohup./go.sh & 20
25 ps ux [5] =>ps ux USER PID %CPU %MEM VSZ RSS TTY S STARTED TIME COMMAND sophia M 20M ttyp3 R 8:6:30 3:06.39 /usr/local/g98/l502.exe sophia M 384K ttyp3 S 8:5:48 0: tcsh (csh) sophia M 440K ttyp3 I 8:6:28 0:00.02 csh -f /usr/local/bin/g98 sophia M 84K ttyp3 I 8:6:30 0:00.00 sh -c /usr/local/g98/l.exe sophia M 904K ttyp3 S 8:6:29 0:00.03 /usr/local/g98/g98 sophia@sagami [6] => ps USER : PID : ID %CPU : CPU %MEM : VSZ : RSS : TTY : S : (R:, S:, I: ) STARTED : TIME : CPU COMMAND : ID(PID) (S) (COMMAND) CPU (TIME) Gaussian 98 ID 584 3:06.39 sophia@sagami [6] => kill 584 kill PID Ctrl+C 2
26 3.3. Gaussian Gaussian 98 Gaussian 3-9 Gaussian L0 L L0 L02 L03 L05 L06 L07 L08 L09 L0 L L3 L4 L Gaussian 98 [] Fletcher-Powell Berny Murtagh-Sargent Linear-Synchronous-Transit (LST) Newton-Raphson 2 2 EF EF Intrinsic Reaction Coordinate (IRC) 22
27 L6 L7 L8 L20 L202 L30 L302 L303 L308 L309 L30 L3 L34 L36 L39 L40 L402 L405 L502 L503 L506 L508 L50 L60 L602 L604 L607 L608 L609 L70 L702 L703 L Self-Consistent Reaction Field (SCRF) Post-SCF SCRF Trajectory ONIOM Dipole Velocity Effective Core Potential (ECP) 2 (spdf, in a primitive fashion) 2 (sp) 2 (spdf) 2 (for approximate spin orbital coupling) (MO) MCSCF SCF SCF Direct Minimization ROHF GVB-PP SCF MC-SCF Population Natural Bond Orbital (NBO) DFT Atoms in Molecules (AIM) (sp) 2 2 (spdf) ECP 23
28 L76 L80 L802 L803 L804 L8 L90 L902 L903 L905 L906 L908 L909 L93 L94 L95 L98 L002 L003 L04 L0 L02 L0 L L2 L (N3 in-core) Complete Basis Set (CBS) MP2 2 2 Hartree-Fock Old In-Core MP2 MP2 Semi-Direct MP2 Outer Valence Green s Function (OVGF) OVGF Post-SCF CI-Singles, RPA, Zindo SCF 5 (MP5, QCISD(TQ) BD(TQ)) CPHF NMR CP-MCSCF CI-Singles 2 2 Fx 2 PDM Post-SCF MP HF/6-3G(d) 3-20 (H3) Z-matrix (0 ) Z-matrix 24
29 3-20. $rungauss %chk=/shome/rikou/sophia/g98/h2o #P SP HF/6-3G(d) Single-Point Calculation for H2O 0 O H2 roh H3 roh 2 ahoh roh=0.960 ahoh= kb Entering Gaussian System, Link 0=/usr/local/g98/g98 Initial command: /usr/local/g98/l.exe/home/work/sophia/sagami.752/gau-758.inp -scrdir=/home/work/sophia/sagami.752/ Entering Link = /usr/local/g98/l.exe PID= 775. Copyright (c) 988,990,992,993,995,998 Gaussian, Inc. All Rights Reserved. Gaussian 98 Gaussian Cite this work as: Gaussian 98, Revision A..3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, Gaussian 98 25
30 *************************************************** Gaussian 98: DEC-AXP-OSF/-G98RevA..3 5-Feb Aug-2002 *************************************************** %chk=/shome/rikou/sophia/g98/h2o Default route: MaxDisk=2GB #P SP HF/6-3G(d) /38=/; 2/7=6,8=5,40=/2; 3/5=,6=6,7=,=9,25=,30=/,2,3; 4//; 5/5=2,32=,38=4/2; 6/7=2,8=2,9=2,0=2,28=/; 99/5=,9=/99; Leave Link at Wed Aug 28 20:00: , MaxMem= 0 cpu: 0. (Enter /usr/local/g98/l0.exe) Single-Point Calculation for H2O Symbolic Z-matrix: Charge = 0 Multiplicity = O H2 roh H3 roh 2 ahoh Variables: Constants: roh 0.96 ahoh 00. Leave Link 0 at Wed Aug 28 20:00: , MaxMem= cpu: 0. 4 Z-matrix Z-matrix orientation Standard orientation 2 (Enter /usr/local/g98/l202.exe) Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N Length/X N2 Alpha/Y N3 Beta/Z J O 2 2 H ( ) 3 3 H ( 2) ( 3) Z-Matrix orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z Distance matrix (angstroms): 2 3 O
31 2 H H Interatomic angles: H2-O-H3=00. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z Rotational constants (GHZ): Isotopes: O-6,H-,H- Leave Link 202 at Wed Aug 28 20:00: , MaxMem= cpu: 0.2 (L30) (L302) (L303) (L40) SCF (L502) (Enter /usr/local/g98/l502.exe) Warning! Cutoffs for single-point calculations used. IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX=.0000 ScaDFX= IRadAn= 0 IRanWt= - IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=.00d-04 within 64 cycles. Requested convergence on MAX density matrix=.00d-02. Requested convergence on energy=5.00d-05. Integral symmetry usage will be decided dynamically. Keep R integrals in memory in canonical form, NReq= IEnd= 6096 IEndB= 6096 NGot= MDV= LenX= Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth=. IRaf= 0 NMat= IRICut= DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle Pass IDiag : E= D+02 DIIS: error= 2.74D-0 at cycle. T= Gap= NK=0 IS= IE= 9 NO(<0.9)= 0 NV(>0.)= e < EF 0.00e >EF Err=2.3D-3 RMSDP=2.60D-02 MaxDP=.98D-0 SCF 6 SCF Cycle 6 Pass IDiag : E= D+02 Delta-E= DIIS: error= 9.67D-05 at cycle 6. Coeff: 0.99D D D D-0 0.2D D+0 RMSDP=2.90D-05 MaxDP=2.06D-04 SCF Done: E(RHF) = A.U. after 6 cycles Convg = D-04 -V/T = S**2 = KE= D+0 PE= D+02 EE= D+0 Leave Link 502 at Wed Aug 28 20:0: , MaxMem= cpu:
32 SCF Done Hartree-Fock Hartrees (Hartree) Hartree kj mol - A- Mulliken Population (L60) (Enter /usr/local/g98/l60.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A) (A) (B2) (A) (B) Virtual (A) (B2) (B2) (A) (B) (A) (B2) (A) (A) (A2) (B) (A) (B2) (A) The electronic state is -A. Alpha occ. eigenvalues Alpha virt. eigenvalues Alpha virt. eigenvalues Alpha virt. eigenvalues Condensed to atoms (all electrons): 2 3 O H H Total atomic charges: O H H Total atomic charge Sum of Mulliken charges= Atomic charges with hydrogens summed into heavy atoms: O H H Sum of Mulliken charges= Electronic spatial extent (au): <R**2>= Charge= electrons Dipole moment Standard orientation Dipole moment (Debye): X= Y= Z= Tot= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang**2): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang**3): 28
33 XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= N-N= D+00 E-N= D+02 KE= D+0 Symmetry A KE= D+0 Symmetry A2 KE= D-35 Symmetry B KE= D+00 Symmetry B2 KE= D+00 Leave Link 60 at Thu Aug 22 3:5: , MaxMem= cpu: 0.4 (L9999) (Enter /usr/local/g98/l9999.exe) GINC-SAGAMI SP RHF 6-3G(d) H2O SOPHIA 28-Aug #P SP HF/6-3G(D) Single-Point Calculation for H2O 0, O H,,0.96 H,,0.96,2,0 0. Version=DEC-AXP-OSF/-G98RevA..3 State=-A HF= RMSD= 2.897e-05 Dipole= ,0., PG=C02V HF= (CPU ) WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 979 Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= Int= 0 D2E= 0 Chk= 8 Scr= Normal termination of Gaussian 98. Normal termination of Gaussian HF/6-3G(d) 3-2 (H3) Z-matrix (0 ) 3-2. $rungauss %chk=/shome/rikou/sophia/g98/h2o #P Opt=Z-matrix HF/6-3G(d) Full Optimization for H2O 0 29
34 O H2 roh H3 roh 2 ahoh roh=0.960 ahoh= L0 L03 Initial Parameters (Enter /usr/local/g98/l0.exe) Full Optimization for H2O Symbolic Z-matrix: Charge = 0 Multiplicity = O H2 roh H3 roh 2 ahoh Variables: roh 0.96 ahoh 00. Leave Link 0 at Wed Aug 28 20:0:4 2002, MaxMem= cpu: 0. (Enter /usr/local/g98/l03.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass ! Initial Parameters!! (Angstroms and Degrees)! ! Name Value Derivative information (Atomic Units)! ! roh 0.96 estimate D2E/DX2!! ahoh 00. estimate D2E/DX2! Trust Radius=3.00D-0 FncErr=.00D-07 GrdErr=.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 03 at Wed Aug 28 20:0: , MaxMem= cpu: 0.0 (Enter /usr/local/g98/l202.exe) Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N Length/X N2 Alpha/Y N3 Beta/Z J O 2 2 H ( ) 3 3 H ( 2) ( 3) SCF (L502) Population (L60) L70, L702, L703, L76 L03 (Enter /usr/local/g98/l03.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 30
35 Berny optimization. Search for a local minimum. Step number out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: roh ahoh roh.0947 ahoh Eigenvalues RFO step: Lambda= D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) roh ahoh Item Value Threshold Converged? Maximum Force NO RMS Force NO Maximum Displacement NO RMS Displacement NO Predicted change in Energy= D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 03 at Wed Aug 28 20:02:6 2002, MaxMem= cpu: 0.2 Gaussian 98 4 Maximum Force ( ) RMS Force Maximum Displacements RMS Displacements (Threshold) (Value) Threshold Gaussian 98 Converged? NO L202 SCF (Enter /usr/local/g98/l202.exe) Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N Length/X N2 Alpha/Y N3 Beta/Z J O 2 2 H ( ) 3 3 H ( 2) ( 3) L03 Item Value Threshold Converged? Maximum Force NO RMS Force NO Maximum Displacement NO RMS Displacement NO 2 3
36 L202 L03 2 Population 4 SCF Done: E(RHF) = A.U. after cycles 2 SCF Done: E(RHF) = A.U. after 9 cycles 3 SCF Done: E(RHF) = A.U. after 7 cycles 4 SCF Done: E(RHF) = A.U. after 7 cycles Optimized Parameters Item Value Threshold Converged? Maximum Force YES RMS Force YES Maximum Displacement YES RMS Displacement YES Predicted change in Energy= D-0 Optimization completed. -- Stationary point found ! Optimized Parameters!! (Angstroms and Degrees)! ! Name Value Derivative information (Atomic Units)! ! roh DE/DX = 0.!! ahoh DE/DX = 0.! GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 03 at Wed Aug 28 20:03: , MaxMem= cpu: 0. (Enter /usr/local/g98/l202.exe) Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N Length/X N2 Alpha/Y N3 Beta/Z J O 2 2 H ( ) 3 3 H ( 2) ( 3) Z-Matrix orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z Distance matrix (angstroms): 2 3 O H H Interatomic angles: H2-O-H3= Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation:
37 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z Rotational constants (GHZ): Isotopes: O-6,H-,H- Leave Link 202 at Wed Aug 28 20:03: , MaxMem= cpu: 0.2 Population (L60) (L9999) (Enter /usr/local/g98/l9999.exe) GINC-SAGAMI FOpt RHF 6-3G(d) H2O SOPHIA 28-Aug-2002 #P OPT=Z- MATRIX HF/6-3G(D) Full Optimization for H2O 0, O H,,rOH H,,rOH,2,aHOH roh= ahoh= Version=DEC-AXP-OSF/-G98RevA..3 State=-A HF= RMSD=2.788e-09 RMSF=6.6e-06 Dipole= ,0., PG=C02V WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= Int= 0 D2E= 0 Chk= 8 Scr= Normal termination of Gaussian 98. L HF/6-3G(d) $rungauss %chk=/shome/rikou/sophia/g98/h2o #P Opt=Z-matrix HF/6-3G(d) Geometry Optimization for H2O 0 O H2 roh H3 roh 2 ahoh roh=0.960 ahoh= link-- %chk=/shome/rikou/sophia/g98/h2o #P Freq HF/6-3G(d) Geom=check 33
38 Frequency Calculation for H2O Optimized Parameters Optimization completed. -- Stationary point found ! Optimized Parameters!! (Angstroms and Degrees)! ! Name Value Derivative information (Atomic Units)! ! roh DE/DX = 0.!! ahoh DE/DX = 0.! GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad *************************************************** Gaussian 98: DEC-AXP-OSF/-G98RevA..3 5-Feb Aug-2002 *************************************************** %chk=/shome/rikou/sophia/g98/h2o Default route: MaxDisk=2GB #P Freq HF/6-3G(d) Geom=check /0=4,29=2,30=,38=/,3; 2/40=/2; 3/5=,6=6,7=,=9,25=,30=/,2,3; 4//; 5/5=2,38=4/2; 8/6=4,=,23=2,27= /; 0/3=0/2; /6=2,8=,9=,5=,6=/,2,0; 0/6=/2; 6/7=2,8=2,9=2,0=2,8=,28=/; 7/8=,0=,25=/,2,3,6; /0=4,30=/3; 99//99; Leave Link at Thu Aug 29 3:4: 2002, MaxMem= 0 cpu: 0. (Enter /usr/local/g98/l0.exe) Frequency Calculation for H2O Z-Matrix taken from the checkpoint file: /shome/rikou/sophia/g98/h2o.chk Charge = 0 Multiplicity = O H,,rOH H,,rOH,2,aHOH Variables: 34
39 roh= ahoh= Recover connectivity data from disk. Leave Link 0 at Thu Aug 29 3:4:3 2002, MaxMem= cpu: 0. (Enter /usr/local/g98/l03.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass ! Initial Parameters!! (Angstroms and Degrees)! ! Name Value Derivative information (Atomic Units)! ! roh calculate D2E/DX2 analytically!! ahoh calculate D2E/DX2 analytically! Trust Radius=3.00D-0 FncErr=.00D-07 GrdErr=.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 03 at Thu Aug 29 3:4:5 2002, MaxMem= cpu: 0.0 (Enter /usr/local/g98/l202.exe) Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N Length/X N2 Alpha/Y N3 Beta/Z J O 2 2 H ( ) 3 3 H ( 2) ( 3) Z-Matrix orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z Distance matrix (angstroms): 2 3 O H H Interatomic angles: H2-O-H3= Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z Rotational constants (GHZ): Isotopes: O-6,H-,H- Leave Link 202 at Thu Aug 29 3:4:6 2002, MaxMem= cpu: 0.2 Initial Parameters SCF (L502) 2 (L76) 35
40 , 2, 3, 3 (A, B 2 ) Frequencies IR Inten Raman Activ Harmonic frequencies (cm**-), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mdyne/a) and normal coordinates: 2 3 A A B2 Frequencies Red. masses Frc consts IR Inten Raman Activ Depolar Atom AN X Y Z X Y Z X Y Z X Y Z Standard Orientation K atm Thermochemistry Temperature Kelvin. Pressure Atm. Atom has atomic number 8 and mass Atom 2 has atomic number and mass Atom 3 has atomic number and mass Molecular mass: amu. Principal axes and moments of inertia in atomic units: 2 3 EIGENVALUES X Y Z THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) ROTATIONAL CONSTANTS (GHZ) Zero-point vibrational energy (Joules/Mol) (Kcal/Mol) VIBRATIONAL TEMPERATURES: (KELVIN) Zero-point correction= (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy=
41 Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL ELECTRONIC TRANSLATIONAL ROTATIONAL VIBRATIONAL Q LOG0(Q) LN(Q) TOTAL BOT D TOTAL V= D VIB (BOT) D VIB (V=0) D ELECTRONIC D TRANSLATIONAL D ROTATIONAL D GaussView Gaussian UNIX Windows Z-matrix Gaussian 98 Gaussian 37
42 FreeWheel GaussView Gaussian (MM3 ) MOPAC, HONDO Gaussian MOLDEN Gaussian MOPAC, GAMESS Z-matrix UNIX (Xwindows) Mac OS X Normal termination of Gaussian L9999 HF= MP2=
43 2. Normal termination of Gaussian L Optimized Parameters Optimized Parameters 3. Link Frequencies 5. Zero-point 6. Z-matrix orientation 4 Q-. A-. Link0 2 2 #P 0 ( ) O ( ) 39
44 Geom=check Geom=check FTP PC UNIX 3.2. Q-2. A-2. Z-matrix 3..6 Q-3. SCF A-3. SCF SCF=(MaxCycle=N) N (N ) STO-3G SCF MO Guess=Read 40
45 SCF SCF=QC SCF SCF Q-4. A-4. #P Opt=Restart ( )/( ) Q-5. Non-optimized Parameters A Item Value Threshold Converged? Maximum Force NO RMS Force NO Maximum Displacement NO RMS Displacement NO MaxCycle=N (N ) A-4 #P Opt=(Restart, MaxCyle=N) )/( n 4
46 #P Opt=(Z-matrix,CalcFC,MaxCyle=N) Geom=(Check, Step=n)... CalcFC 3..7 Q-6. L03 4 Optimized Parameters A-6. 4 (Value) (Threshold) /00 Q-7. A-7. Q-8. Leave Link 60 at Mon Aug 26 6:05: , MaxMem= cpu: 0. (Enter /usr/local/g98/l70.exe) 42
47 Compute integral second derivatives.... and contract with generalized density number 0. Insufficient memory in PRISM at phase 22 IEnd= limit= Error termination via Lnke in /usr/local/g98/l70.exe. Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= Int= 0 D2E= 0 Chk= 8 Scr= forrtl: severe (74): SIGSEGV, segmentation fault occurred 0: _call_remove_gp_range [0x3ff8a6de38] : _call_remove_gp_range [0x3ff8a7744] 2: _call_remove_gp_range [0x3ff800d8d70] 3: _call_remove_gp_range [0x3ff800e9b74] 4: _call_remove_gp_range [0x3ffbf909964] 5: _call_remove_gp_range [0x3ffbf9c2730] 6: _call_remove_gp_range [0x3ffbfcd4b48] 7: _call_remove_gp_range [0x3ffbf980958] 8: _call_remove_gp_range [0x3ffbfdf9b28] 9: _call_remove_gp_range [0x3ffbfe8d30] 0: _call_remove_gp_range [0x3ffbfa57420] : de_ [de.f: 62, 0x200094] 2: ml70_ [ml70.f: 4, 0x2000d554] 3: main [for_main.c: 203, 0x2000d5e4] 4: start [0x2000d438] A-8. Gaussian 98 64MB $RUNGAUSS %mem=28mb 28MB GB Q-9. Leave Link 80 at Wed Aug 7 5:05: , MaxMem= cpu: 0.0 (Enter /usr/local/g98/l804.exe) Closed-shell transformation, MDV= ITran=4 ISComp=. Semi-Direct transformation. ModeAB= 4 MOrb= 3 LenV= LASXX= LTotXX= LenRXX= LTotAB= MaxLAS= LenRXY= 0 NonZer= LenScr= LnRSAI= LnScr= LExtra= Total= MaxDsk= SrtSym= T ITran= 4 JobTyp=0 Pass : I= to 3. Complete sort for first half transformation. Erroneous write. Write instead of fd = 4 Erroneous write. Write instead of fd = 4 g_write g_write: Not a typewriter forrtl: severe (74): SIGSEGV, segmentation fault occurred 0: _call_remove_gp_range [0x3ff8a6de38] : _call_remove_gp_range [0x3ff8a7744] 2: _call_remove_gp_range [0x3ff800d8d70] 3: _call_remove_gp_range [0x3ff800e9b74] 4: _call_remove_gp_range [0x3ffbf909964] 43
48 5: _call_remove_gp_range [0x3ffbf90ad7c] 6: _call_remove_gp_range [0x3ffbf9089f8] 7: _call_remove_gp_range [0x3ffbf908f88] 8: _call_remove_gp_range [0x3ffbfdadf20] 9: _call_remove_gp_range [0x3ffbfb86f8] 0: _call_remove_gp_range [0x3ffbf97270] : dosdtr_ [dosdtr.f: 536, 0x200bee0] 2: trnds_ [trnds.f: 47, 0x ] 3: trndsk_ [trndsk.f: 8, 0x200604] 4: dirtrn_ [dirtrn.f: 43, 0x2000f984] 5: ml804_ [ml804.f: 4, 0x2000d834] 6: main [for_main.c: 203, 0x2000d8c4] 7: start [0x2000d78] A-9. Gaussian 98 (Read-Write File) Read-Write File 00GB 30GB Read-Write File SCF=Direct Read-Write File Q-0. A A Hartree 0-6 Hartree 0-4 Å
49 Q-. MaxDisk A-. MPn, QCI, CC SCF SCF MaxDisk MaxDisk 2GB Gaussian 98 MaxDisk SCF MaxDisk MaxDisk=5GB 5GB MaxDisk Q-2. Z-matrix A-2. Z-matrix
50 . Æ. Frisch and M. J. Frisch, Gaussian 98 User s Reference, 2nd Ed., Gaussian Inc., Pittsburg (999). 2. J. B. Foresman and Æ. Frish, Exploring Chemistry with Electronic Structure Methods, 2nd Ed., Gaussian Inc., Pittsburg (996). : B. Foresman, Æ. Frish,,, 2, Gaussian Inc., Pittsburg (998). 3. A. Szabo, N. S. Ostlund,,,, (99). 4.,,, (995). 5., 3,, (983). 6. T. Clark,, 3,, (992). 7.,, MOPAC, 2,, (992). 8. D. A. McQuarrie, J. D. Simon,,,, (999). 9., UNIX, 5. (200). 0., UNIX,, (2002). IVN 46
51 A-. Gaussian Å (amu) kg ESU C J s mol - (cal) 4.84 J J cm s J K (atm, 273.5K) m 3 Electron Mass = kg Proton Mass = Electron Mass Atomic Mass Unit (amu) = Electron Mass Electron Volt (ev) = kcal mol - Hartree = = kcal mol ev Bohr Electron = Debye Debye 2 Å -2 amu - = = km mol cm -2 atm - at STP Hartree -/2 Bohr - amu -/2 = cm - A- 47
52 A 水素ヘリウム 2 H He 本表の値は, IUPAC Inorganic Chemistry Division, CAWIA: Atomic Weights of Elements 200 の資料による 安定な同位体がなく, 天然同位体組 成を示さない元素では, その元素の最もよく知られた放射性同位体の質量数 () 内 2 3 Li 4 Be に表示した したがって, それらの値を他の元素の原子量と同等に取り扱うことはで 5 B 6 C 7 N 8 O 9 F 0 Ne きない 原子番号 0 から 6 までの元素名は暫定的なものである 原子量は Ar( 2 C)=2 に対する相対値である リチウムベリリウムホウ素炭素窒素酸素フッ素ネオン ナトリウムマグネシウムアルミニウムケイ素リン硫黄塩素アルゴン 3 Na 2 Mg 3 Al 4 Si 5 P 6 S 7 Cl 8 Ar カリウムカルシウムスカンジウムチタンバナジウムクロムマンガン鉄コバルトニッケル銅亜鉛ガリウムゲルマニウムヒ素セレン臭素クリプトン 4 9 K 20 Ca 2 Sc 22 Ti 23 V 24 Cr 25 Mn 26 Fe 27 Co 28 Ni 29 Cu 30 Zn 3 Ga 32 Ge 33 As 34 Se 35 Br 36 Kr ルビジウム ストロン イットリウムジルコニウム ニオブ モリブデンテクネチウムルテニウム ロジウム パラジウム 銀 カドミウム インジウム スズ アンチモン テルル ヨウ素 キセノン チウム 5 37 Rb 38 Sr 39 Y 40 Zr 4 Nb 42 Mo 43 Tc 44 Ru 45 Rh 46 Pd 47 Ag 48 Cd 49 In 50 Sn 5 Sb 52 Te 53 I 54 Xe (99) セシウムバリウムハフニウムタンタルタングステンレニウムオスミウムイリジウム白金金水銀タリウム鉛ビスマスポロニウムアスタチンラドン 6 55 Cs 56 Ba 72 Hf 73 Ta 74 W 75 Re 76 Os 77 Ir 78 Pt 79 Au 80 Hg 8 Tl 82 Pb 83 Bi 84 Po 85 At 86 Rn フランシウムラジウム ランタノイド (20) (20) (222) ラザホージウム ドブニウム シーボーギウム ボーリウムハッシウム 7 87 Fr 88 Ra 04 Rf 05 Db 06 Sg 07 Bh 08 Hs 09 Mt 0 Uun Uuu 2 Uub 4 UUq 6 Uuh (223) (226) アクチノイド マイトネリウム ウンウンニリウム ウンウンウニウム ウンウンビウム ウンウンクワジウム (26) (262) (263) (264) (269) (268) (269) (272) (277) (289) (292) ウンウンヘキシウム ランタノイド アクチノイド ランタン セリウム プラセオジム ネオジム プロメチウムサマリウム ユウロピウムガドリニウムテルビウムジスプロ シウム ホルミウムエルビウムツリウム 57 La 58 Ce 59 Pr 60 Nd 6 Pm 62 Sm 63 Eu 64 Gd 65 Tb 66 Dy 67 Ho 68 Er 69 Tm 70 Yb 7 Lu (45) アクチニウムトリウム プロトアクチニウム ウランネプツニウムプルトニウムアメリシウムキュリウムバークリウム カリホルニウム アインスタイ フェルミウム メンデレ ニウムフェルミウム ビウム イッテルビウム ルテチウム ノーベリウムローレンシウム 89 Ac 90 Th 9 Pa 92 U 93 Np 94 Pu 95 Am 96 Cm 97 Bk 98 Cf 99 Es 00 Fm, 0 Md 02 No 03 Lr (227) (237) (239) (243) (247) (247) (252) (252) (257) (258) (259) (262) A-2
53 Gaussian (500) : ( ) ( )
54 2
和佐田 裕昭P indd
19 20 Gaussian 20 Gaussian 1998 J. A. Pople Gaussian Windows Macintosh Gaussian 12 [1] 21 HPC2500 Gaussian Gaussian 03 IT Gaussian Gaussian Gaussian 94 5 [2-6] Gaussian 98 1 [7] Gaussian 03 Gaussian 03
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1 1 H Li Be Na M g B A l C S i N P O S F He N Cl A e K Ca S c T i V C Mn Fe Co Ni Cu Zn Ga Ge As Se B K Rb S Y Z Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb T e
No. 1 1 1 H Li Be Na M g B A l C S i N P O S F He N Cl A e K Ca S c T i V C Mn Fe Co Ni Cu Zn Ga Ge As Se B K Rb S Y Z Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb T e I X e Cs Ba F Ra Hf Ta W Re Os I Rf Db Sg Bh
36 th IChO : - 3 ( ) , G O O D L U C K final 1
36 th ICh - - 5 - - : - 3 ( ) - 169 - -, - - - - - - - G D L U C K final 1 1 1.01 2 e 4.00 3 Li 6.94 4 Be 9.01 5 B 10.81 6 C 12.01 7 N 14.01 8 16.00 9 F 19.00 10 Ne 20.18 11 Na 22.99 12 Mg 24.31 Periodic
P 和佐田.indd
force 0 m 1 m 2 k (1) (2) 1 2 R R e 0 4 (3) 3 dv/dx 0 x (3) (4) 4 (4) (1) k N 3N x y z 3N 6 3N 5 3N 3N 3N (Hessian) 0 1 (2) V 二次の鞍点 始状態 ( エネルギー極小点 ) 遷移状態 ( 鞍点 ) 遷移状態 終状態 ( エネルギー極小点 ) Gaussian FREQ 2 B3LYP/6-31G(d)
元素分析
: このマークが付してある著作物は 第三者が有する著作物ですので 同著作物の再使用 同著作物の二次的著作物の創作等については 著作権者より直接使用許諾を得る必要があります (PET) 1 18 1 18 H 2 13 14 15 16 17 He 1 2 Li Be B C N O F Ne 3 4 5 6 7 8 9 10 Na Mg 3 4 5 6 7 8 9 10 11 12 Al Si P
和佐田P indd
B3LYP/6-31G* Hartree-Fock B3LYP Hartree-Fock 6-31G* Hartree-Fock LCAO Linear Combination of Atomic Orbitals Gauss Gaussian-Type Orbital: GTO Gaussian- Type Function: GTF 2 23 1 1 X, Y, Z x, y, z l m n
H1-H4
42 S H He Li H He Li Be B C N O F Ne Be B C N O F Ne H He Li Be B H H e L i Na Mg Al Si S Cl Ar Na Mg Al Si S Cl Ar C N O F Ne Na Be B C N O F Ne Na K Sc T i V C r K Sc Ti V Cr M n F e C o N i Mn Fe Mg
1/120 別表第 1(6 8 及び10 関係 ) 放射性物質の種類が明らかで かつ 一種類である場合の放射線業務従事者の呼吸する空気中の放射性物質の濃度限度等 添付 第一欄第二欄第三欄第四欄第五欄第六欄 放射性物質の種類 吸入摂取した 経口摂取した 放射線業 周辺監視 周辺監視 場合の実効線 場合
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RN201602_cs5_0122.indd
ISSN 1349-1229 No.416 February 2016 2 SPECIAL TOPIC113 SPECIAL TOPIC 113 FACE Mykinso 113 SPECIAL TOPIC IUPAC 11320151231 RI RIBFRILAC 20039Zn30 Bi83 20047113 20054201283 113 1133 Bh107 20082009 113 113
P 和佐田.indd
X Gaussian 03 POP Mulliken natural population analysis r Hartree-Fock 1 1 i n i n i 0, 1, 2 2 N 2 N N 3 3 spin spin Mulliken 1955 R. S. Mulliken [1-4] Gaussian 03 Mulliken Mulliken { (r)} 4 4 41 { (r)}
PowerPoint プレゼンテーション
2004 3 3 2 3 4 5 6 7 8 9 10 T. Ito, A. Yamamoto, et al., J. Chem. Soc., Chem. Commun., 136 (1974) J. Chem. Soc., Dalton Trans., 1783 (1974) J. Chem. Soc., Dalton Trans., 1398 (1975) 11 T.Ito, A. Yamamoto,
2_R_新技術説明会（佐々木）
% U: 6.58%, Np, Am:.5%, Pu:.% 5.8% Cs 6.5% Sr %.9%Mo 8.74% Tc.9% TODA C 8 H 7 C 8 H 7 N CH C CH N CH O C C 8 H 7 O N MIDOA C 8 H 7 DOODA NTA + HN(C 8 H 7 ) + H O DCC + SOCl + HN(C 8 H 7 ) + Cl TODA (TODA)
P 和佐田.indd
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12 マグネシウム Magnesium 24 Mg 酸化物 78.99 99.7 12 マグネシウム Magnesium 25 Mg 酸化物 10.0 97.0 12 マグネシウム Magnesium 26 Mg 酸化物 11.01 97.0 12 マグネシウム Potassium 39 K 塩化物 93.11 99.97 12 マグネシウム Potassium 40 K 塩化物 0.011 2.10
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和佐田P indd
2000 B3LYP/6-31G Gaussian 98 03 B3LYP/6-31G* Gaussian STO-3G RHF Gaussian RHF/STO-3G B3LYP RHF 6-31G* STO-3G Schrödinger Schrödinger s p d Schrödinger Schrödinger Hohenberg-Kohn Kohn-Sham Kohn-Sham [1-3]
RAA-05(201604)MRA対応製品ver6
M R A 対 応 製 品 ISO/IEC 17025 ISO/IEC 17025は 試験所及び校正機関が特定の試験又は 校正を実施する能力があるものとして認定を 受けようとする場合の一般要求事項を規定した国際規格 国際相互承認 MRA Mutual Recognition Arrangement 相互承認協定 とは 試験 検査を実施する試験所 検査機関を認定する国際組織として ILAC 国際試験所認定協力機構
42 3 u = (37) MeV/c 2 (3.4) [1] u amu m p m n [1] m H [2] m p = (4) MeV/c 2 = (13) u m n = (4) MeV/c 2 =
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