Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324066/Gau-29827.inp" -scrdir="/scratch/webmo-13362/324066/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -- H2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 Variables: B1 0.74413 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.744132 --------------------------------------------------------------------- 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 0.372066 2 1 0 0.000000 0.000000 -0.372066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1811.1819717 1811.1819717 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7111335201 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 2.36D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=882936. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1.17957102163 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0379 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43395 Alpha virt. eigenvalues -- 0.05739 0.19694 0.46983 1.08461 1.08461 Alpha virt. eigenvalues -- 1.55109 1.82675 1.82675 1.94578 2.37712 Alpha virt. eigenvalues -- 3.31120 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43395 0.05739 0.19694 0.46983 1.08461 1 1 H 1S 0.19684 0.09188 -0.07690 -0.13258 0.00000 2 2S 0.27296 0.02904 -0.68048 -1.88045 0.00000 3 3S 0.14281 2.06837 0.83225 2.45741 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.58195 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.01893 0.05815 0.00930 0.12931 0.00000 7 2 H 1S 0.19684 -0.09188 -0.07690 0.13258 0.00000 8 2S 0.27296 -0.02904 -0.68048 1.88045 0.00000 9 3S 0.14281 -2.06837 0.83225 -2.45741 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.58195 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.01893 0.05815 -0.00930 0.12931 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.08461 1.55109 1.82675 1.82675 1.94578 1 1 H 1S 0.00000 -0.32590 0.00000 0.00000 -0.62453 2 2S 0.00000 0.74640 0.00000 0.00000 3.45436 3 3S 0.00000 -0.37726 0.00000 0.00000 -1.66551 4 4PX 0.00000 0.00000 0.00000 0.97719 0.00000 5 4PY 0.58195 0.00000 0.97719 0.00000 0.00000 6 4PZ 0.00000 0.59443 0.00000 0.00000 -1.32655 7 2 H 1S 0.00000 -0.32590 0.00000 0.00000 0.62453 8 2S 0.00000 0.74640 0.00000 0.00000 -3.45436 9 3S 0.00000 -0.37726 0.00000 0.00000 1.66551 10 4PX 0.00000 0.00000 0.00000 -0.97719 0.00000 11 4PY 0.58195 0.00000 -0.97719 0.00000 0.00000 12 4PZ 0.00000 -0.59443 0.00000 0.00000 -1.32655 11 12 (SGG)--V (SGU)--V Eigenvalues -- 2.37712 3.31120 1 1 H 1S 1.08626 -1.07425 2 2S -0.99477 -1.78170 3 3S 0.35794 0.27316 4 4PX 0.00000 0.00000 5 4PY 0.00000 0.00000 6 4PZ 0.40546 1.91783 7 2 H 1S 1.08626 1.07425 8 2S -0.99477 1.78170 9 3S 0.35794 -0.27316 10 4PX 0.00000 0.00000 11 4PY 0.00000 0.00000 12 4PZ -0.40546 1.91783 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.07749 2 2S 0.10746 0.14902 3 3S 0.05622 0.07796 0.04079 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00745 -0.01033 -0.00541 0.00000 0.00000 7 2 H 1S 0.07749 0.10746 0.05622 0.00000 0.00000 8 2S 0.10746 0.14902 0.07796 0.00000 0.00000 9 3S 0.05622 0.07796 0.04079 0.00000 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00745 0.01033 0.00541 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00072 7 2 H 1S -0.00745 0.07749 8 2S -0.01033 0.10746 0.14902 9 3S -0.00541 0.05622 0.07796 0.04079 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ -0.00072 0.00745 0.01033 0.00541 0.00000 11 12 11 4PY 0.00000 12 4PZ 0.00000 0.00072 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.07749 2 2S 0.07591 0.14902 3 3S 0.02101 0.06151 0.04079 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 2 H 1S 0.02065 0.04549 0.01741 0.00000 0.00000 8 2S 0.04549 0.10798 0.05271 0.00000 0.00000 9 3S 0.01741 0.05271 0.03685 0.00000 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00415 0.00428 0.00070 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00072 7 2 H 1S 0.00415 0.07749 8 2S 0.00428 0.07591 0.14902 9 3S 0.00070 0.02101 0.06151 0.04079 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00016 0.00000 0.00000 0.00000 0.00000 11 12 11 4PY 0.00000 12 4PZ 0.00000 0.00072 Gross orbital populations: 1 1 1 H 1S 0.26212 2 2S 0.49689 3 3S 0.23097 4 4PX 0.00000 5 4PY 0.00000 6 4PZ 0.01002 7 2 H 1S 0.26212 8 2S 0.49689 9 3S 0.23097 10 4PX 0.00000 11 4PY 0.00000 12 4PZ 0.01002 Condensed to atoms (all electrons): 1 2 1 H 0.584862 0.415138 2 H 0.415138 0.584862 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.2701 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= -2.1052 YY= -2.1052 ZZ= -1.5483 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1856 YY= -0.1856 ZZ= 0.3712 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= -2.1805 YYYY= -2.1805 ZZZZ= -3.0742 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7268 XXZZ= -0.8921 YYZZ= -0.8921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.111335201147D-01 E-N=-3.635577207893D+00 KE= 1.136547392691D+00 Symmetry AG KE= 1.136547392691D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.013551940327D-34 Symmetry B3G KE= 3.013551940327D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 9.025476742136D-32 Symmetry B2U KE= 6.269154528040D-35 Symmetry B3U KE= 6.269154528040D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.433951 0.568274 2 (SGU)--V 0.057395 0.335436 3 (SGG)--V 0.196940 0.514894 4 (SGU)--V 0.469833 1.037209 5 (PIU)--V 1.084615 1.695548 6 (PIU)--V 1.084615 1.695548 7 (SGG)--V 1.551094 2.327618 8 (PIG)--V 1.826752 2.380982 9 (PIG)--V 1.826752 2.380982 10 (SGU)--V 1.945776 2.950241 11 (SGG)--V 2.377125 3.732886 12 (SGU)--V 3.311202 4.682550 Total kinetic energy from orbitals= 1.136547392691D+00 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324066/Gau-29828.EIn" output file "/scratch/webmo-13362/324066/Gau-29828.EOu" message file "/scratch/webmo-13362/324066/Gau-29828.EMs" fchk file "/scratch/webmo-13362/324066/Gau-29828.EFC" mat. el file "/scratch/webmo-13362/324066/Gau-29828.EUF" Writing Wrt12E file "/scratch/webmo-13362/324066/Gau-29828.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 78 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 H 1 s Val( 1s) 0.99888 -0.06155 2 H 1 s Ryd( 3s) 0.00000 1.61974 3 H 1 s Ryd( 2s) 0.00000 0.86284 4 H 1 px Ryd( 2p) 0.00000 1.45568 5 H 1 py Ryd( 2p) 0.00000 1.45568 6 H 1 pz Ryd( 2p) 0.00112 2.31668 7 H 2 s Val( 1s) 0.99888 -0.06155 8 H 2 s Ryd( 2s) 0.00000 0.91193 9 H 2 s Ryd( 3s) 0.00000 1.57064 10 H 2 px Ryd( 2p) 0.00000 1.45568 11 H 2 py Ryd( 2p) 0.00000 1.45568 12 H 2 pz Ryd( 2p) 0.00112 2.31668 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- H 1 0.00000 0.00000 0.99888 0.00112 1.00000 H 2 0.00000 0.00000 0.99888 0.00112 1.00000 ==================================================================== * Total * 0.00000 0.00000 1.99775 0.00225 2.00000 Natural Population --------------------------------------------------------- Valence 1.99775 ( 99.8876% of 2) Natural Minimal Basis 1.99775 ( 99.8876% of 2) Natural Rydberg Basis 0.00225 ( 0.1124% of 2) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1s( 1.00) H 2 1s( 1.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 2.00000 0.00000 0 1 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Valence Lewis 2.00000 (100.000% of 2) ================== ============================= Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================= Total non-Lewis 0.00000 ( 0.000% of 2) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) BD ( 1) H 1- H 2 ( 50.00%) 0.7071* H 1 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0000 0.0000 0.0000 0.0000 -0.0335 ( 50.00%) 0.7071* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0000 0.0000 0.0000 0.0000 0.0335 ---------------- non-Lewis ---------------------------------------------------- 2. (0.00000) BD*( 1) H 1- H 2 ( 50.00%) 0.7071* H 1 s( 99.89%)p 0.00( 0.11%) ( 50.00%) -0.7071* H 2 s( 99.89%)p 0.00( 0.11%) 3. (0.00000) RY ( 1) H 1 s(100.00%) 4. (0.00000) RY ( 2) H 1 s( 97.10%)p 0.03( 2.90%) 5. (0.00000) RY ( 3) H 1 s( 0.00%)p 1.00(100.00%) 6. (0.00000) RY ( 4) H 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY ( 5) H 1 s( 3.01%)p32.21( 96.99%) 8. (0.00000) RY ( 1) H 2 s(100.00%) 9. (0.00000) RY ( 2) H 2 s(100.00%) 10. (0.00000) RY ( 3) H 2 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY ( 4) H 2 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 5) H 2 s( 0.11%)p99.99( 99.89%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2) ------ Lewis -------------------------------------- 1. BD ( 1) H 1- H 2 2.00000 -0.43395 ------ non-Lewis ---------------------------------- 2. BD*( 1) H 1- H 2 0.00000 0.32099 3. RY ( 1) H 1 0.00000 1.61974 4. RY ( 2) H 1 0.00000 1.07749 5. RY ( 3) H 1 0.00000 1.45568 6. RY ( 4) H 1 0.00000 1.45568 7. RY ( 5) H 1 0.00000 2.09696 8. RY ( 1) H 2 0.00000 0.49169 9. RY ( 2) H 2 0.00000 1.99089 10. RY ( 3) H 2 0.00000 1.45568 11. RY ( 4) H 2 0.00000 1.45568 12. RY ( 5) H 2 0.00000 2.31161 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 478323 words of 99987512 available 0 candidate reference structure(s) calculated by SR LEWIS Candidate reference structure taken from NBO search Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00000, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. H 0 1 2. H 1 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. H t 0.0000 1.0000 c --- 1.0000 i --- 0.0000 2. H t 1.0000 0.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. H 1.0000 1.0000 0.0000 2. H 1.0000 1.0000 0.0000 $NRTSTR STR ! Wgt =100.00% BOND S 1 2 END END $END Maximum scratch memory used by NBO was 678736 words (5.18 MB) Maximum scratch memory used by G09NBO was 8866 words (0.07 MB) Read Unf file /scratch/webmo-13362/324066/Gau-29828.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H2 NAtoms= 2 NBasis= 12 NBsUse= 12 ICharg= 0 Multip= 1 NE= 2 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -1.17957102163 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\H2\ZDANOVSKAIA\19-Jan-201 9\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connec tivity\\H2\\0,1\H\H,1,0.744132\\Version=EM64L-G09RevD.01\State=1-SGG\H F=-1.179571\RMSD=1.803e-09\Dipole=0.,0.,0.\Quadrupole=-0.138003,-0.138 003,0.276006,0.,0.,0.\PG=D*H [C*(H1.H1)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:54:51 2019.