Entering Gaussian System, Link 0=g03 Input=i0001.gjf Output=i0001.log Initial command: l1.exe .\gxx.inp i0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------- Hydrogen -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. -0.37139 H 0. 0. 0.37139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.371394 2 1 0 0.000000 0.000000 0.371394 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371394 2 1 0 0.000000 0.000000 -0.371394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1817.7429988 1817.7429988 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.701832794695 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.701832794695 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 3 S 3 bf 3 - 3 0.000000000000 0.000000000000 -0.701832794695 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.701832794695 0.1612777588D+00 0.1000000000D+01 There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 0 symmetry adapted basis functions of B2U symmetry. There are 0 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124203995 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 2 0 0 0 0 2 0 0 NBsUse= 4 1.00D-06 NBFU= 2 0 0 0 0 2 0 0 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. 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 integrals in memory in canonical form, NReq= 434599. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1.17548238771 A.U. after 7 cycles Convg = 0.4928D-14 -V/T = 2.0282 S**2 = 0.0000 Range of M.O.s used for correlation: 1 4 NBasis= 4 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 4 NOA= 1 NOB= 1 NVA= 3 NVB= 3 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 400258. There are 6 degrees of freedom in the 1st order CPHF. 2 vectors were produced by pass 0. AX will form 2 AO Fock derivatives at one time. 1 vectors were produced by pass 1. Inv2: IOpt= 1 Iter= 1 AM= 2.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 3 with in-core refinement. Isotropic polarizability for W= 0.000000 2.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43396 Alpha virt. eigenvalues -- 0.10009 0.58138 1.10720 Molecular Orbital Coefficients 1 2 3 4 (SGG)--O (SGU)--V (SGG)--V (SGU)--V EIGENVALUES -- -0.43396 0.10009 0.58138 1.10720 1 1 H 1S 0.33263 0.18021 0.76491 -1.11260 2 2S 0.26698 1.63689 -0.68859 1.43268 3 2 H 1S 0.33263 -0.18021 0.76491 1.11260 4 2S 0.26698 -1.63689 -0.68859 -1.43268 DENSITY MATRIX. 1 2 3 4 1 1 H 1S 0.22129 2 2S 0.17762 0.14256 3 2 H 1S 0.22129 0.17762 0.22129 4 2S 0.17762 0.14256 0.17762 0.14256 Full Mulliken population analysis: 1 2 3 4 1 1 H 1S 0.22129 2 2S 0.11692 0.14256 3 2 H 1S 0.10020 0.09024 0.22129 4 2S 0.09024 0.12162 0.11692 0.14256 Gross orbital populations: 1 1 1 H 1S 0.52865 2 2S 0.47135 3 2 H 1S 0.52865 4 2S 0.47135 Condensed to atoms (all electrons): 1 2 1 H 0.597697 0.402303 2 H 0.402303 0.597697 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5.1528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0100 YY= -2.0100 ZZ= -1.5856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1415 YY= -0.1415 ZZ= 0.2830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8429 YYYY= -1.8429 ZZZZ= -2.8027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6143 XXZZ= -0.7854 YYZZ= -0.7854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124203995304D-01 E-N=-3.636745196161D+00 KE= 1.143207996850D+00 Symmetry AG KE= 1.143207996850D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.055083938659D-32 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.43396 0.57160 2 (SGU)--V 0.10009 0.49436 3 (SGG)--V 0.58138 1.41041 4 (SGU)--V 1.10720 2.52178 Total kinetic energy from orbitals= 1.143207996850D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 6.377 Approx polarizability: 0.000 0.000 0.000 0.000 0.000 7.897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000000219 2 1 0.000000000 0.000000000 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000219 RMS 0.000000126 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 3) 0.000000( 5) 2 H 0.000000( 2) 0.000000( 4) 0.000000( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000000219 RMS 0.000000126 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124203995 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 4 NBsUse= 4 1.00D-06 NBFU= 4 The nuclear repulsion energy is now 0.7124203995 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 434579. SCF Done: E(RB+HF-LYP) = -1.17548238771 A.U. after 1 cycles Convg = 0.6040D-15 -V/T = 2.0282 S**2 = 0.0000 Range of M.O.s used for correlation: 1 4 NBasis= 4 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 4 NOA= 1 NOB= 1 NVA= 3 NVB= 3 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 400140. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. Inv2: IOpt= 1 Iter= 1 AM= 0.00D+00 Conv= 1.00D-12. Inverted reduced A of dimension 2 with in-core refinement. Isotropic polarizability for W= 0.000000 2.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.43396 Alpha virt. eigenvalues -- 0.10009 0.58138 1.10720 Condensed to atoms (all electrons): 1 2 1 H 0.597697 0.402303 2 H 0.402303 0.597697 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5.1528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0100 YY= -2.0100 ZZ= -1.5856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1415 YY= -0.1415 ZZ= 0.2830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8429 YYYY= -1.8429 ZZZZ= -2.8027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6143 XXZZ= -0.7854 YYZZ= -0.7854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124203995304D-01 E-N=-3.636745196161D+00 KE= 1.143207996850D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 6.377 Approx polarizability: 0.000 0.000 0.000 0.000 0.000 7.897 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000219 2 1 0.000000000 0.000000000 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000219 RMS 0.000000126 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124203995 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 4 NBsUse= 4 1.00D-06 NBFU= 4 The nuclear repulsion energy is now 0.7124203995 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 434579. SCF Done: E(RB+HF-LYP) = -1.17548238771 A.U. after 1 cycles Convg = 0.6040D-15 -V/T = 2.0282 S**2 = 0.0000 Range of M.O.s used for correlation: 1 4 NBasis= 4 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 4 NOA= 1 NOB= 1 NVA= 3 NVB= 3 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 400140. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. Inv2: IOpt= 1 Iter= 1 AM= 0.00D+00 Conv= 1.00D-12. Inverted reduced A of dimension 2 with in-core refinement. Isotropic polarizability for W= 0.000000 2.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.43396 Alpha virt. eigenvalues -- 0.10009 0.58138 1.10720 Condensed to atoms (all electrons): 1 2 1 H 0.597697 0.402303 2 H 0.402303 0.597697 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5.1528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0100 YY= -2.0100 ZZ= -1.5856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1415 YY= -0.1415 ZZ= 0.2830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8429 YYYY= -1.8429 ZZZZ= -2.8027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6143 XXZZ= -0.7854 YYZZ= -0.7854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124203995304D-01 E-N=-3.636745196161D+00 KE= 1.143207996850D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 6.377 Approx polarizability: 0.000 0.000 0.000 0.000 0.000 7.897 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000219 2 1 0.000000000 0.000000000 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000219 RMS 0.000000126 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124203995 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 4 NBsUse= 4 1.00D-06 NBFU= 4 The nuclear repulsion energy is now 0.7124203995 hartrees. Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 434579. SCF Done: E(RB+HF-LYP) = -1.17549377394 A.U. after 4 cycles Convg = 0.5605D-08 -V/T = 2.0283 S**2 = 0.0000 Range of M.O.s used for correlation: 1 4 NBasis= 4 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 4 NOA= 1 NOB= 1 NVA= 3 NVB= 3 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 400140. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. Inv2: IOpt= 1 Iter= 1 AM= 2.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 3 with in-core refinement. Isotropic polarizability for W= 0.000000 2.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.43397 Alpha virt. eigenvalues -- 0.10008 0.58138 1.10720 Condensed to atoms (all electrons): 1 2 1 H 0.608377 0.402252 2 H 0.402252 0.587118 Mulliken atomic charges: 1 1 H -0.010629 2 H 0.010629 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H -0.010629 2 H 0.010629 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.009672 2 H 0.009672 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H -0.009672 2 H 0.009672 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5.1529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0306 Tot= 0.0306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0101 YY= -2.0101 ZZ= -1.5857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1415 YY= -0.1415 ZZ= 0.2829 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0352 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0101 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0101 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8430 YYYY= -1.8430 ZZZZ= -2.8030 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6143 XXZZ= -0.7855 YYZZ= -0.7855 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124203995304D-01 E-N=-3.636742078644D+00 KE= 1.143196696491D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 6.377 Approx polarizability: 0.000 0.000 0.000 0.000 0.000 7.897 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000011412 2 1 0.000000000 0.000000000 -0.000011412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011412 RMS 0.000006589 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 5.9140932158D-14 Isotropic polarizability= 2.13 Bohr**3. 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.637691D+01 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.7755575616D-17 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 5 D= 5.4047723225D-05 Max difference in off-diagonal hyperpolarizabilities= 2.0662503403D-13 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -11.8134 -11.8134 -0.0001 0.0001 0.0002 4453.0971 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 4453.0971 Red. masses -- 1.0078 Frc consts -- 11.7750 IR Inten -- 0.0000 Raman Activ -- 73.3729 Depolar (P) -- 0.3333 Depolar (U) -- 0.5000 Atom AN X Y Z 1 1 0.00 0.00 0.71 2 1 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 0.99285 0.99285 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 87.23780 Rotational constant (GHZ): 1817.742999 Zero-point vibrational energy 26635.4 (Joules/Mol) 6.36602 (Kcal/Mol) Vibrational temperatures: 6407.01 (Kelvin) Zero-point correction= 0.010145 (Hartree/Particle) Thermal correction to Energy= 0.012505 Thermal correction to Enthalpy= 0.013450 Thermal correction to Gibbs Free Energy= -0.001342 Sum of electronic and zero-point Energies= -1.165337 Sum of electronic and thermal Energies= -1.162977 Sum of electronic and thermal Enthalpies= -1.162033 Sum of electronic and thermal Free Energies= -1.176825 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.847 4.968 31.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.052 Vibrational 6.366 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.414435D+01 0.617457 1.421747 Total V=0 0.192211D+06 5.283778 12.166348 Vib (Bot) 0.215615D-04 -4.666321 -10.744601 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112481D+06 5.051078 11.630537 Rotational 0.170883D+01 0.232700 0.535812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000000219 2 1 0.000000000 0.000000000 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000219 RMS 0.000000126 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 3) 0.000000( 5) 2 H 0.000000( 2) 0.000000( 4) 0.000000( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000000219 RMS 0.000000126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.37816 X2 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 -0.37816 0.00000 0.00000 Z2 Z2 0.37816 Eigenvalues --- 0.75631 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.70183 0.00000 0.00000 0.00000 0.00000 -0.70183 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.70183 0.00000 0.00000 0.00000 0.00000 0.70183 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.323158D-14 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|H2|PCUSER|19-Dec-2010|0||# B3LYP/6-3 1G* POP=FULL GFPRINT FREQ=RAMAN||Hydrogen||0,1|H,0.,0.,-0.371393919|H, 0.,0.,0.371393919||Version=x86-Win32-G03RevB.04|State=1-SGG|HF=-1.1754 824|RMSD=4.928e-015|RMSF=1.263e-007|Dipole=0.,0.,0.|DipoleDeriv=0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=0.,0.,0.,0.,0.,6 .3769077|PolarDeriv=0.,0.,0.,-4.5430661,0.,0.,0.,0.,0.,0.,-4.5430661,0 .,0.,0.,0.,0.,0.,-6.2683387,0.,0.,0.,4.5430661,0.,0.,0.,0.,0.,0.,4.543 0661,0.,0.,0.,0.,0.,0.,6.2683387|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.|PG=D*H [C*(H1.H1)]|NImag=0||-0.00000266,0.,-0.00000266,0.,0.,0.378 15593,0.00000266,0.,0.,-0.00000266,0.,0.00000266,0.,0.,-0.00000266,0., 0.,-0.37815593,0.,0.,0.37815593||0.,0.,0.00000022,0.,0.,-0.00000022||| @ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 19:53:29 2010.