Entering Link 1 = C:\G09W\l1.exe PID= 2564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SodiumChloride_MP2_OPT.chk ------------------------------------ # opt mp2/6-31g(d) geom=connectivity ------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na -1.89655 3.38362 0. Cl -4.28655 3.38362 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -1.896552 3.383621 0.000000 2 17 0 -4.286552 3.383621 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.451071 2 17 0 0.000000 0.000000 0.938929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3785717 6.3785717 Standard basis: 6-31G(d) (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.4042418437 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 20 2 8 8 NBsUse= 38 1.00D-06 NBFU= 20 2 8 8 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1117871. SCF Done: E(RHF) = -621.399612151 A.U. after 10 cycles Convg = 0.6609D-08 -V/T = 2.0006 ExpMin= 2.60D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 10 NFV= 0 NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6721174736D-02 E2= -0.1793457147D-01 alpha-beta T2 = 0.3652846100D-01 E2= -0.9888512875D-01 beta-beta T2 = 0.6721174736D-02 E2= -0.1793457147D-01 ANorm= 0.1024680833D+01 E2 = -0.1347542717D+00 EUMP2 = -0.62153436642220D+03 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1095301. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.11D-03 Max=3.52D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.19D-04 Max=3.80D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-04 Max=1.11D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.80D-05 Max=1.67D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.22D-06 Max=4.92D-05 LinEq1: Iter= 5 NonCon= 1 RMS=8.07D-07 Max=8.62D-06 LinEq1: Iter= 6 NonCon= 1 RMS=7.50D-08 Max=6.07D-07 LinEq1: Iter= 7 NonCon= 1 RMS=7.09D-09 Max=4.80D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.99D-10 Max=5.37D-09 LinEq1: Iter= 9 NonCon= 0 RMS=8.27D-11 Max=6.31D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.68945 -40.52104 -10.42149 -7.88958 -7.88890 Alpha occ. eigenvalues -- -7.88890 -2.83567 -1.55768 -1.55768 -1.55712 Alpha occ. eigenvalues -- -0.93573 -0.36355 -0.34755 -0.34755 Alpha virt. eigenvalues -- -0.01657 0.04373 0.04373 0.08391 0.11701 Alpha virt. eigenvalues -- 0.19468 0.19468 0.26640 0.44540 0.44540 Alpha virt. eigenvalues -- 0.47186 0.47186 0.53419 0.60310 0.77373 Alpha virt. eigenvalues -- 0.77373 0.78874 0.89563 1.27849 1.27849 Alpha virt. eigenvalues -- 1.32585 1.32585 1.47622 4.82053 Condensed to atoms (all electrons): 1 2 1 Na 10.101734 0.231223 2 Cl 0.231223 17.435820 Mulliken atomic charges: 1 1 Na 0.667043 2 Cl -0.667043 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.667043 2 Cl -0.667043 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 172.6768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.5001 Tot= 9.5001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0682 YY= -19.0682 ZZ= -10.8839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7281 YY= -2.7281 ZZ= 5.4562 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -43.0252 XYY= 0.0000 XXY= 0.0000 XXZ= -8.9860 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.9860 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.6325 YYYY= -23.6325 ZZZZ= -116.3827 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8775 XXZZ= -26.7665 YYZZ= -26.7665 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.140424184365D+01 E-N=-1.569027026166D+03 KE= 6.210231438204D+02 Symmetry A1 KE= 5.068469141176D+02 Symmetry A2 KE=-6.449039972029D-52 Symmetry B1 KE= 5.708811485139D+01 Symmetry B2 KE= 5.708811485139D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000433024 0.000000000 0.000000000 2 17 -0.000433024 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433024 RMS 0.000250007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000433024 RMS 0.000433024 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.11813 Eigenvalues --- 0.11813 RFO step: Lambda=-1.58723243D-06 EMin= 1.18134784D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00259187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 0.00043 0.00000 0.00367 0.00367 4.52011 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000433 0.000300 NO Maximum Displacement 0.001833 0.001800 NO RMS Displacement 0.002592 0.001200 NO Predicted change in Energy=-7.936269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -1.895582 3.383621 0.000000 2 17 0 -4.287522 3.383621 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.452249 2 17 0 0.000000 0.000000 0.939691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3682309 6.3682309 Standard basis: 6-31G(d) (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.3706662117 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 20 2 8 8 NBsUse= 38 1.00D-06 NBFU= 20 2 8 8 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1117871. SCF Done: E(RHF) = -621.399615019 A.U. after 7 cycles Convg = 0.4804D-08 -V/T = 2.0006 ExpMin= 2.60D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 10 NFV= 0 NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6721287026D-02 E2= -0.1793412225D-01 alpha-beta T2 = 0.3653002686D-01 E2= -0.9888425666D-01 beta-beta T2 = 0.6721287026D-02 E2= -0.1793412225D-01 ANorm= 0.1024681707D+01 E2 = -0.1347525012D+00 EUMP2 = -0.62153436752059D+03 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1095301. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.11D-03 Max=3.52D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.19D-04 Max=3.80D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-04 Max=1.11D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.80D-05 Max=1.67D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.23D-06 Max=4.93D-05 LinEq1: Iter= 5 NonCon= 1 RMS=8.09D-07 Max=8.64D-06 LinEq1: Iter= 6 NonCon= 1 RMS=7.51D-08 Max=6.08D-07 LinEq1: Iter= 7 NonCon= 1 RMS=7.10D-09 Max=4.82D-08 LinEq1: Iter= 8 NonCon= 1 RMS=7.00D-10 Max=5.38D-09 LinEq1: Iter= 9 NonCon= 0 RMS=8.28D-11 Max=6.32D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000166410 0.000000000 0.000000000 2 17 -0.000166410 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166410 RMS 0.000096077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000166410 RMS 0.000166410 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.10D-06 DEPred=-7.94D-07 R= 1.38D+00 SS= 1.41D+00 RLast= 3.67D-03 DXNew= 5.0454D-01 1.0996D-02 Trust test= 1.38D+00 RLast= 3.67D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.07274 Eigenvalues --- 0.07274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.02679550D-07. DIIS coeffs: 1.62416 -0.62416 Iteration 1 RMS(Cart)= 0.00161775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.52011 0.00017 0.00229 0.00000 0.00229 4.52240 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.001618 0.001200 NO Predicted change in Energy=-1.903606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -1.894977 3.383621 0.000000 2 17 0 -4.288127 3.383621 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.452984 2 17 0 0.000000 0.000000 0.940166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3617892 6.3617892 Standard basis: 6-31G(d) (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.3497371266 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 20 2 8 8 NBsUse= 38 1.00D-06 NBFU= 20 2 8 8 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1117871. SCF Done: E(RHF) = -621.399616341 A.U. after 7 cycles Convg = 0.2994D-08 -V/T = 2.0006 ExpMin= 2.60D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 10 NFV= 0 NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 14 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6721353085D-02 E2= -0.1793383701D-01 alpha-beta T2 = 0.3653099356D-01 E2= -0.9888369655D-01 beta-beta T2 = 0.6721353085D-02 E2= -0.1793383701D-01 ANorm= 0.1024682243D+01 E2 = -0.1347513706D+00 EUMP2 = -0.62153436771191D+03 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1095301. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.11D-03 Max=3.52D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.19D-04 Max=3.80D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-04 Max=1.11D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.80D-05 Max=1.67D-04 LinEq1: Iter= 4 NonCon= 1 RMS=6.24D-06 Max=4.93D-05 LinEq1: Iter= 5 NonCon= 1 RMS=8.10D-07 Max=8.65D-06 LinEq1: Iter= 6 NonCon= 1 RMS=7.52D-08 Max=6.09D-07 LinEq1: Iter= 7 NonCon= 1 RMS=7.11D-09 Max=4.83D-08 LinEq1: Iter= 8 NonCon= 1 RMS=7.01D-10 Max=5.39D-09 LinEq1: Iter= 9 NonCon= 0 RMS=8.28D-11 Max=6.33D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000000923 0.000000000 0.000000000 2 17 -0.000000923 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000923 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000923 RMS 0.000000923 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.91D-07 DEPred=-1.90D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.29D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.07233 Eigenvalues --- 0.07233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.16946469D-12. DIIS coeffs: 1.00558 -0.00558 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.52240 0.00000 0.00001 0.00000 0.00001 4.52241 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.892338D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -1.894977 3.383621 0.000000 2 17 0 -4.288127 3.383621 0.000000 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.452984 2 17 0 0.000000 0.000000 0.940166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3617892 6.3617892 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.68939 -40.52134 -10.42139 -7.88949 -7.88881 Alpha occ. eigenvalues -- -7.88881 -2.83589 -1.55791 -1.55791 -1.55732 Alpha occ. eigenvalues -- -0.93555 -0.36337 -0.34739 -0.34739 Alpha virt. eigenvalues -- -0.01665 0.04367 0.04367 0.08387 0.11695 Alpha virt. eigenvalues -- 0.19458 0.19458 0.26625 0.44530 0.44530 Alpha virt. eigenvalues -- 0.47167 0.47167 0.53384 0.60286 0.77386 Alpha virt. eigenvalues -- 0.77386 0.78837 0.89563 1.27861 1.27861 Alpha virt. eigenvalues -- 1.32560 1.32560 1.47644 4.82064 Condensed to atoms (all electrons): 1 2 1 Na 10.101513 0.230946 2 Cl 0.230946 17.436595 Mulliken atomic charges: 1 1 Na 0.667541 2 Cl -0.667541 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.667541 2 Cl -0.667541 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 173.0239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.5132 Tot= 9.5132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0687 YY= -19.0687 ZZ= -10.8664 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7341 YY= -2.7341 ZZ= 5.4682 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -43.1282 XYY= 0.0000 XXY= 0.0000 XXZ= -8.9991 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.9991 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.6348 YYYY= -23.6348 ZZZZ= -116.5852 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8783 XXZZ= -26.8210 YYZZ= -26.8210 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.134973712663D+01 E-N=-1.568915618400D+03 KE= 6.210208341762D+02 Symmetry A1 KE= 5.068444641001D+02 Symmetry A2 KE= 6.878975970164D-52 Symmetry B1 KE= 5.708818503803D+01 Symmetry B2 KE= 5.708818503803D+01 1|1|UNPC-CH-LAPTOP-14|FOpt|RMP2-FC|6-31G(d)|Cl1Na1|SB807|07-Dec-2009|0 ||# opt mp2/6-31g(d) geom=connectivity||Title Card Required||0,1|Na,-1 .8949766034,3.38362064,0.|Cl,-4.2881269566,3.38362064,0.||Version=IA32 W-G09RevA.02|State=1-SG|HF=-621.3996163|MP2=-621.5343677|RMSD=2.994e-0 09|RMSF=5.330e-007|Dipole=3.6028002,0.,0.|PG=C*V [C*(Na1Cl1)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:42:09 2009.