Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3388. 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. 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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 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: EM64W-G09RevD.01 13-Apr-2013 29-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\1styearlab\WJB_h2_opt_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. -0.44903 H 0. 0. 0.44903 Add virtual bond connecting atoms H2 and H1 Dist= 1.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.8981 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1 0 0.000000 0.000000 -0.449029 2 1 0 0.000000 0.000000 0.449029 --------------------------------------------------------------------- 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 0.449029 2 1 0 0.000000 0.000000 -0.449029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1243.5190004 1243.5190004 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5892455610 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= 10 RedAO= T EigKep= 1.77D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=883547. 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) = -1.16651358516 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.1406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.40226 Alpha virt. eigenvalues -- 0.05658 0.63329 0.93041 1.71019 1.71019 Alpha virt. eigenvalues -- 2.08811 2.45105 2.45105 3.61251 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.40226 0.05658 0.63329 0.93041 1.71019 1 1 H 1S 0.30800 0.20762 0.79052 -0.94417 0.00000 2 2S 0.30155 1.30309 -0.68351 1.37575 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.64412 5 3PZ -0.01521 0.01134 -0.07236 -0.13976 0.00000 6 2 H 1S 0.30800 -0.20762 0.79052 0.94417 0.00000 7 2S 0.30155 -1.30309 -0.68351 -1.37575 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.64412 10 3PZ 0.01521 0.01134 0.07236 -0.13976 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.71019 2.08811 2.45105 2.45105 3.61251 1 1 H 1S 0.00000 0.36002 0.00000 0.00000 -0.64422 2 2S 0.00000 -0.17617 0.00000 0.00000 -0.30328 3 3PX 0.64412 0.00000 0.79312 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.79312 0.00000 5 3PZ 0.00000 0.61139 0.00000 0.00000 1.21410 6 2 H 1S 0.00000 0.36002 0.00000 0.00000 0.64422 7 2S 0.00000 -0.17617 0.00000 0.00000 0.30328 8 3PX 0.64412 0.00000 -0.79312 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.79312 0.00000 10 3PZ 0.00000 -0.61139 0.00000 0.00000 1.21410 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.18973 2 2S 0.18576 0.18187 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00937 -0.00917 0.00000 0.00000 0.00046 6 2 H 1S 0.18973 0.18576 0.00000 0.00000 -0.00937 7 2S 0.18576 0.18187 0.00000 0.00000 -0.00917 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00937 0.00917 0.00000 0.00000 -0.00046 6 7 8 9 10 6 2 H 1S 0.18973 7 2S 0.18576 0.18187 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00937 0.00917 0.00000 0.00000 0.00046 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.18973 2 2S 0.12228 0.18187 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 6 2 H 1S 0.06155 0.08374 0.00000 0.00000 0.00346 7 2S 0.08374 0.14418 0.00000 0.00000 0.00152 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00346 0.00152 0.00000 0.00000 0.00021 6 7 8 9 10 6 2 H 1S 0.18973 7 2S 0.12228 0.18187 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 Gross orbital populations: 1 1 1 H 1S 0.46076 2 2S 0.53359 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00564 6 2 H 1S 0.46076 7 2S 0.53359 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00564 Condensed to atoms (all electrons): 1 2 1 H 0.616622 0.383378 2 H 0.383378 0.616622 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): = 5.8575 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= -2.2145 YY= -2.2145 ZZ= -1.5127 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2339 YY= -0.2339 ZZ= 0.4679 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= -2.1619 YYYY= -2.1619 ZZZZ= -3.6091 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7206 XXZZ= -0.9907 YYZZ= -0.9907 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.892455610372D-01 E-N=-3.339177912107D+00 KE= 1.022696308079D+00 Symmetry AG KE= 1.022696308079D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.337503071512D-34 Symmetry B3G KE= 1.337503071512D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 7.415472438249D-33 Symmetry B2U KE= 5.104578417970D-35 Symmetry B3U KE= 5.104578417970D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.402255 0.511348 2 (SGU)--V 0.056585 0.530712 3 (SGG)--V 0.633290 1.488813 4 (SGU)--V 0.930408 2.145844 5 (PIU)--V 1.710185 2.453395 6 (PIU)--V 1.710185 2.453395 7 (SGG)--V 2.088115 2.964219 8 (PIG)--V 2.451045 3.199704 9 (PIG)--V 2.451045 3.199704 10 (SGU)--V 3.612507 4.617995 Total kinetic energy from orbitals= 1.022696308079D+00 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 370 in NPA, 439 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99939 -0.10897 2 H 1 S Ryd( 2S) 0.00000 0.74647 3 H 1 px Ryd( 2p) 0.00000 2.08062 4 H 1 py Ryd( 2p) 0.00000 2.08062 5 H 1 pz Ryd( 2p) 0.00061 2.82182 6 H 2 S Val( 1S) 0.99939 -0.10897 7 H 2 S Ryd( 2S) 0.00000 0.74647 8 H 2 px Ryd( 2p) 0.00000 2.08062 9 H 2 py Ryd( 2p) 0.00000 2.08062 10 H 2 pz Ryd( 2p) 0.00061 2.82182 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99939 0.00061 1.00000 H 2 0.00000 0.00000 0.99939 0.00061 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99878 0.00122 2.00000 Natural Population -------------------------------------------------------- Valence 1.99878 ( 99.9390% of 2) Natural Minimal Basis 1.99878 ( 99.9390% of 2) Natural Rydberg Basis 0.00122 ( 0.0610% 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00 ----------------------------------------------------------------------------- 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 --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 -0.0247 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0247 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) RY*( 4) H 1 s( 0.06%)p99.99( 99.94%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) ( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-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(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) 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) 1. BD ( 1) H 1 - H 2 2.00000 -0.40226 2. RY*( 1) H 1 0.00000 0.74647 3. RY*( 2) H 1 0.00000 2.08062 4. RY*( 3) H 1 0.00000 2.08062 5. RY*( 4) H 1 0.00000 2.81801 6. RY*( 1) H 2 0.00000 0.74647 7. RY*( 2) H 2 0.00000 2.08062 8. RY*( 3) H 2 0.00000 2.08062 9. RY*( 4) H 2 0.00000 2.81801 10. BD*( 1) H 1 - H 2 0.00000 0.19195 ------------------------------- 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 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 1 0.000000000 0.000000000 0.070195172 2 1 0.000000000 0.000000000 -0.070195172 ------------------------------------------------------------------- Cartesian Forces: Max 0.070195172 RMS 0.040527202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070195172 RMS 0.070195172 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.23709 ITU= 0 Eigenvalues --- 0.23709 RFO step: Lambda=-1.92238592D-02 EMin= 2.37091076D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.07386298 Iteration 2 RMS(Cart)= 0.05222902 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.38D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.69709 -0.07020 0.00000 -0.27386 -0.27386 1.42322 Item Value Threshold Converged? Maximum Force 0.070195 0.000450 NO RMS Force 0.070195 0.000300 NO Maximum Displacement 0.136931 0.001800 NO RMS Displacement 0.193650 0.001200 NO Predicted change in Energy=-1.033283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.376568 2 1 0 0.000000 0.000000 0.376568 --------------------------------------------------------------------- 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 0.376568 2 1 0 0.000000 0.000000 -0.376568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1768.1303315 1768.1303315 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7026308982 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= 10 RedAO= T EigKep= 1.40D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\1styearlab\WJB_h2_opt_pop.chk" 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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=883547. 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) = -1.17846829019 A.U. after 6 cycles NFock= 6 Conv=0.67D-09 -V/T= 2.0398 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 1 0.000000000 0.000000000 0.007192224 2 1 0.000000000 0.000000000 -0.007192224 ------------------------------------------------------------------- Cartesian Forces: Max 0.007192224 RMS 0.004152432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007192224 RMS 0.007192224 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.20D-02 DEPred=-1.03D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2159D-01 Trust test= 1.16D+00 RLast= 2.74D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.23005 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23005 RFO step: Lambda= 0.00000000D+00 EMin= 2.30052811D-01 Quartic linear search produced a step of 0.07348. Iteration 1 RMS(Cart)= 0.01422969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.16D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.42322 -0.00719 -0.02012 0.00000 -0.02012 1.40310 Item Value Threshold Converged? Maximum Force 0.007192 0.000450 NO RMS Force 0.007192 0.000300 NO Maximum Displacement 0.010062 0.001800 NO RMS Displacement 0.014230 0.001200 NO Predicted change in Energy=-9.815298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.371244 2 1 0 0.000000 0.000000 0.371244 --------------------------------------------------------------------- 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 0.371244 2 1 0 0.000000 0.000000 -0.371244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1819.2125528 1819.2125528 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7127083202 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= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\1styearlab\WJB_h2_opt_pop.chk" 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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=883547. 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. SCF Done: E(RB3LYP) = -1.17853929386 A.U. after 4 cycles NFock= 4 Conv=0.15D-09 -V/T= 2.0311 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 1 0.000000000 0.000000000 -0.000219893 2 1 0.000000000 0.000000000 0.000219893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219893 RMS 0.000126955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000219893 RMS 0.000219893 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 Update second derivatives using D2CorX and points 2 3 DE= -7.10D-05 DEPred=-9.82D-05 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0371D-02 Trust test= 7.23D-01 RLast= 2.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.36833 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.36833 RFO step: Lambda= 0.00000000D+00 EMin= 3.68325555D-01 Quartic linear search produced a step of -0.02871. Iteration 1 RMS(Cart)= 0.00040853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40310 0.00022 0.00058 0.00000 0.00058 1.40368 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000220 0.000300 YES Maximum Displacement 0.000289 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-6.557035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7425 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.371244 2 1 0 0.000000 0.000000 0.371244 --------------------------------------------------------------------- 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 0.371244 2 1 0 0.000000 0.000000 -0.371244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1819.2125528 1819.2125528 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43164 Alpha virt. eigenvalues -- 0.10105 0.57689 1.03634 1.67468 1.67468 Alpha virt. eigenvalues -- 2.37945 2.61601 2.61601 4.15436 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43164 0.10105 0.57689 1.03634 1.67468 1 1 H 1S 0.32478 0.17226 0.74173 -0.90199 0.00000 2 2S 0.27042 1.63436 -0.67786 1.48151 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61115 5 3PZ -0.01536 0.01056 -0.04067 -0.25005 0.00000 6 2 H 1S 0.32478 -0.17226 0.74173 0.90199 0.00000 7 2S 0.27042 -1.63436 -0.67786 -1.48151 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61115 10 3PZ 0.01536 0.01056 0.04067 -0.25005 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67468 2.37945 2.61601 2.61601 4.15436 1 1 H 1S 0.00000 0.38962 0.00000 0.00000 -1.41691 2 2S 0.00000 -0.19264 0.00000 0.00000 -0.18940 3 3PX 0.61115 0.00000 0.86950 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.86950 0.00000 5 3PZ 0.00000 0.64670 0.00000 0.00000 1.57674 6 2 H 1S 0.00000 0.38962 0.00000 0.00000 1.41691 7 2S 0.00000 -0.19264 0.00000 0.00000 0.18940 8 3PX 0.61115 0.00000 -0.86950 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.86950 0.00000 10 3PZ 0.00000 -0.64670 0.00000 0.00000 1.57674 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21097 2 2S 0.17566 0.14625 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00998 -0.00831 0.00000 0.00000 0.00047 6 2 H 1S 0.21097 0.17566 0.00000 0.00000 -0.00998 7 2S 0.17566 0.14625 0.00000 0.00000 -0.00831 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 -0.00047 6 7 8 9 10 6 2 H 1S 0.21097 7 2S 0.17566 0.14625 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21097 2 2S 0.11563 0.14625 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 6 2 H 1S 0.09558 0.08927 0.00000 0.00000 0.00468 7 2S 0.08927 0.12479 0.00000 0.00000 0.00129 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00468 0.00129 0.00000 0.00000 0.00019 6 7 8 9 10 6 2 H 1S 0.21097 7 2S 0.11563 0.14625 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 H 1S 0.51613 2 2S 0.47723 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51613 7 2S 0.47723 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.588963 0.411037 2 H 0.411037 0.588963 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): = 5.1218 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= -2.0287 YY= -2.0287 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1737 YY= -0.1737 ZZ= 0.3474 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= -1.8753 YYYY= -1.8753 ZZZZ= -2.7664 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6251 XXZZ= -0.7884 YYZZ= -0.7884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.127083202233D-01 E-N=-3.646133020012D+00 KE= 1.142992522660D+00 Symmetry AG KE= 1.142992522660D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.253552863358D-34 Symmetry B3G KE= 2.253552863358D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-3.130152278585D-34 Symmetry B2U KE= 6.482515922270D-35 Symmetry B3U KE= 6.482515922270D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431641 0.571496 2 (SGU)--V 0.101053 0.493287 3 (SGG)--V 0.576893 1.407419 4 (SGU)--V 1.036344 2.258005 5 (PIU)--V 1.674679 2.448686 6 (PIU)--V 1.674679 2.448686 7 (SGG)--V 2.379455 3.275700 8 (PIG)--V 2.616005 3.359900 9 (PIG)--V 2.616005 3.359900 10 (SGU)--V 4.154358 5.418794 Total kinetic energy from orbitals= 1.142992522660D+00 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 370 in NPA, 439 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99944 -0.03343 2 H 1 S Ryd( 2S) 0.00000 0.71742 3 H 1 px Ryd( 2p) 0.00000 2.14534 4 H 1 py Ryd( 2p) 0.00000 2.14534 5 H 1 pz Ryd( 2p) 0.00056 3.22424 6 H 2 S Val( 1S) 0.99944 -0.03343 7 H 2 S Ryd( 2S) 0.00000 0.71742 8 H 2 px Ryd( 2p) 0.00000 2.14534 9 H 2 py Ryd( 2p) 0.00000 2.14534 10 H 2 pz Ryd( 2p) 0.00056 3.22424 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99944 0.00056 1.00000 H 2 0.00000 0.00000 0.99944 0.00056 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99888 0.00112 2.00000 Natural Population -------------------------------------------------------- Valence 1.99888 ( 99.9438% of 2) Natural Minimal Basis 1.99888 ( 99.9438% of 2) Natural Rydberg Basis 0.00112 ( 0.0562% 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00 ----------------------------------------------------------------------------- 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 --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 -0.0237 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0237 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) RY*( 4) H 1 s( 0.06%)p99.99( 99.94%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) ( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-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(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) 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) 1. BD ( 1) H 1 - H 2 2.00000 -0.43164 2. RY*( 1) H 1 0.00000 0.71742 3. RY*( 2) H 1 0.00000 2.14534 4. RY*( 3) H 1 0.00000 2.14534 5. RY*( 4) H 1 0.00000 3.21766 6. RY*( 1) H 2 0.00000 0.71742 7. RY*( 2) H 2 0.00000 2.14534 8. RY*( 3) H 2 0.00000 2.14534 9. RY*( 4) H 2 0.00000 3.21766 10. BD*( 1) H 1 - H 2 0.00000 0.37794 ------------------------------- 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 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|H2|WJB115|29-Feb -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop(full,nbo)||Title Card Required||0,1|H,0.,0.,-0.3712438831 |H,0.,0.,0.3712438831||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.1785 393|RMSD=1.468e-010|RMSF=1.270e-004|Dipole=0.,0.,0.|Quadrupole=-0.1291 511,-0.1291511,0.2583022,0.,0.,0.|PG=D*H [C*(H1.H1)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 16:57:02 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\1styearlab\WJB_h2_opt_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.,-0.3712438831 H,0,0.,0.,0.3712438831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7425 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.371244 2 1 0 0.000000 0.000000 0.371244 --------------------------------------------------------------------- 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 0.371244 2 1 0 0.000000 0.000000 -0.371244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1819.2125528 1819.2125528 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 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 3 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 3 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 3 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. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7127083202 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= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\1styearlab\WJB_h2_opt_pop.chk" 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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=883547. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -1.17853929386 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0311 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. 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 symmetry-blocked form, NReq=860931. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.62D+00 1.90D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 4.64D-02 2.14D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 1.14D-06 1.07D-03. InvSVY: IOpt=1 It= 1 EMax= 2.78D-17 Solved reduced A of dimension 9 with 6 vectors. Isotropic polarizability for W= 0.000000 2.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43164 Alpha virt. eigenvalues -- 0.10105 0.57689 1.03634 1.67468 1.67468 Alpha virt. eigenvalues -- 2.37945 2.61601 2.61601 4.15436 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43164 0.10105 0.57689 1.03634 1.67468 1 1 H 1S 0.32478 0.17226 0.74173 -0.90199 0.00000 2 2S 0.27042 1.63436 -0.67786 1.48151 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61115 5 3PZ -0.01536 0.01056 -0.04067 -0.25005 0.00000 6 2 H 1S 0.32478 -0.17226 0.74173 0.90199 0.00000 7 2S 0.27042 -1.63436 -0.67786 -1.48151 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61115 10 3PZ 0.01536 0.01056 0.04067 -0.25005 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67468 2.37945 2.61601 2.61601 4.15436 1 1 H 1S 0.00000 0.38962 0.00000 0.00000 -1.41691 2 2S 0.00000 -0.19264 0.00000 0.00000 -0.18940 3 3PX 0.61115 0.00000 0.86950 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.86950 0.00000 5 3PZ 0.00000 0.64670 0.00000 0.00000 1.57674 6 2 H 1S 0.00000 0.38962 0.00000 0.00000 1.41691 7 2S 0.00000 -0.19264 0.00000 0.00000 0.18940 8 3PX 0.61115 0.00000 -0.86950 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.86950 0.00000 10 3PZ 0.00000 -0.64670 0.00000 0.00000 1.57674 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21097 2 2S 0.17566 0.14625 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00998 -0.00831 0.00000 0.00000 0.00047 6 2 H 1S 0.21097 0.17566 0.00000 0.00000 -0.00998 7 2S 0.17566 0.14625 0.00000 0.00000 -0.00831 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 -0.00047 6 7 8 9 10 6 2 H 1S 0.21097 7 2S 0.17566 0.14625 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21097 2 2S 0.11563 0.14625 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 6 2 H 1S 0.09558 0.08927 0.00000 0.00000 0.00468 7 2S 0.08927 0.12479 0.00000 0.00000 0.00129 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00468 0.00129 0.00000 0.00000 0.00019 6 7 8 9 10 6 2 H 1S 0.21097 7 2S 0.11563 0.14625 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 H 1S 0.51613 2 2S 0.47723 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51613 7 2S 0.47723 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.588963 0.411037 2 H 0.411037 0.588963 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 APT charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.1218 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= -2.0287 YY= -2.0287 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1737 YY= -0.1737 ZZ= 0.3474 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= -1.8753 YYYY= -1.8753 ZZZZ= -2.7664 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6251 XXZZ= -0.7884 YYZZ= -0.7884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.127083202233D-01 E-N=-3.646133020012D+00 KE= 1.142992522660D+00 Symmetry AG KE= 1.142992522660D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.253552863358D-34 Symmetry B3G KE= 2.253552863358D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.717228950754D-34 Symmetry B2U KE= 6.482515922270D-35 Symmetry B3U KE= 6.482515922270D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431641 0.571496 2 (SGU)--V 0.101053 0.493287 3 (SGG)--V 0.576893 1.407419 4 (SGU)--V 1.036344 2.258005 5 (PIU)--V 1.674679 2.448686 6 (PIU)--V 1.674679 2.448686 7 (SGG)--V 2.379455 3.275700 8 (PIG)--V 2.616005 3.359900 9 (PIG)--V 2.616005 3.359900 10 (SGU)--V 4.154358 5.418794 Total kinetic energy from orbitals= 1.142992522660D+00 Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.361 Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.758 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 370 in NPA, 439 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99944 -0.03343 2 H 1 S Ryd( 2S) 0.00000 0.71742 3 H 1 px Ryd( 2p) 0.00000 2.14534 4 H 1 py Ryd( 2p) 0.00000 2.14534 5 H 1 pz Ryd( 2p) 0.00056 3.22424 6 H 2 S Val( 1S) 0.99944 -0.03343 7 H 2 S Ryd( 2S) 0.00000 0.71742 8 H 2 px Ryd( 2p) 0.00000 2.14534 9 H 2 py Ryd( 2p) 0.00000 2.14534 10 H 2 pz Ryd( 2p) 0.00056 3.22424 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99944 0.00056 1.00000 H 2 0.00000 0.00000 0.99944 0.00056 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99888 0.00112 2.00000 Natural Population -------------------------------------------------------- Valence 1.99888 ( 99.9438% of 2) Natural Minimal Basis 1.99888 ( 99.9438% of 2) Natural Rydberg Basis 0.00112 ( 0.0562% 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00 ----------------------------------------------------------------------------- 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 --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 -0.0237 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0237 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) RY*( 4) H 1 s( 0.06%)p99.99( 99.94%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) ( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-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(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) 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) 1. BD ( 1) H 1 - H 2 2.00000 -0.43164 2. RY*( 1) H 1 0.00000 0.71742 3. RY*( 2) H 1 0.00000 2.14534 4. RY*( 3) H 1 0.00000 2.14534 5. RY*( 4) H 1 0.00000 3.21766 6. RY*( 1) H 2 0.00000 0.71742 7. RY*( 2) H 2 0.00000 2.14534 8. RY*( 3) H 2 0.00000 2.14534 9. RY*( 4) H 2 0.00000 3.21766 10. BD*( 1) H 1 - H 2 0.00000 0.37794 ------------------------------- 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 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -90.6549 -90.6549 -0.0001 -0.0001 0.0001 4470.0522 Diagonal vibrational polarizability: 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 -- 4470.0522 Red. masses -- 1.0078 Frc consts -- 11.8648 IR Inten -- 0.0000 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 0.99205 0.99205 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) 87.30833 Rotational constant (GHZ): 1819.212553 Zero-point vibrational energy 26736.8 (Joules/Mol) 6.39026 (Kcal/Mol) Vibrational temperatures: 6431.40 (Kelvin) Zero-point correction= 0.010184 (Hartree/Particle) Thermal correction to Energy= 0.012544 Thermal correction to Enthalpy= 0.013488 Thermal correction to Gibbs Free Energy= -0.001303 Sum of electronic and zero-point Energies= -1.168356 Sum of electronic and thermal Energies= -1.165995 Sum of electronic and thermal Enthalpies= -1.165051 Sum of electronic and thermal Free Energies= -1.179842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.871 4.968 31.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.050 Vibrational 6.390 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.397502D+01 0.599339 1.380030 Total V=0 0.192056D+06 5.283427 12.165540 Vib (Bot) 0.206972D-04 -4.684088 -10.785511 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 0.170745D+01 0.232349 0.535004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000219893 2 1 0.000000000 0.000000000 0.000219893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219893 RMS 0.000126955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219893 RMS 0.000219893 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: R1 R1 0.38104 ITU= 0 Eigenvalues --- 0.38104 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40310 0.00022 0.00000 0.00058 0.00058 1.40368 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000220 0.000300 YES Maximum Displacement 0.000289 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-6.344828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7425 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|H2|WJB115|29-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|H,0.,0.,-0.3712438831|H,0.,0.,0.37 12438831||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.1785393|RMSD=0.00 0e+000|RMSF=1.270e-004|ZeroPoint=0.0101835|Thermal=0.012544|Dipole=0., 0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .|Polar=0.5818836,0.,0.5818836,0.,0.,6.361498|PG=D*H [C*(H1.H1)]|NImag =0||-0.00015672,0.,-0.00015672,0.,0.,0.38104106,0.00015672,0.,0.,-0.00 015672,0.,0.00015672,0.,0.,-0.00015672,0.,0.,-0.38104106,0.,0.,0.38104 106||0.,0.,0.00021989,0.,0.,-0.00021989|||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 16:57:08 2016.