Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6156. 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 03-Mar-2016 ****************************************** %chk=H:\year1\1styearlab\lulu_h2_opt.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. 0.52 H 0. 0. -0.52 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.04 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 0.520000 2 1 0 0.000000 0.000000 -0.520000 --------------------------------------------------------------------- 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 0.520000 2 1 0 0.000000 0.000000 -0.520000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 927.2468570 927.2468570 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 0.5088242390 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= 2.11D-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) = -1.14415128834 A.U. after 6 cycles NFock= 6 Conv=0.14D-09 -V/T= 2.2110 ********************************************************************** 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 -- -0.37990 Alpha virt. eigenvalues -- 0.01719 0.68515 0.86507 1.77045 1.77045 Alpha virt. eigenvalues -- 1.86270 2.32019 2.32019 3.28830 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.37990 0.01719 0.68515 0.86507 1.77045 1 1 H 1S 0.29485 0.23301 0.83309 -0.93607 0.00000 2 2S 0.32713 1.09147 -0.69042 1.29440 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.66830 5 3PZ -0.01501 0.01202 -0.09673 -0.08149 0.00000 6 2 H 1S 0.29485 -0.23301 0.83309 0.93607 0.00000 7 2S 0.32713 -1.09147 -0.69042 -1.29440 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.66830 10 3PZ 0.01501 0.01202 0.09673 -0.08149 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.77045 1.86270 2.32019 2.32019 3.28830 1 1 H 1S 0.00000 0.32243 0.00000 0.00000 -0.29559 2 2S 0.00000 -0.15285 0.00000 0.00000 -0.33267 3 3PX 0.66830 0.00000 0.75357 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.75357 0.00000 5 3PZ 0.00000 0.60719 0.00000 0.00000 1.01310 6 2 H 1S 0.00000 0.32243 0.00000 0.00000 0.29559 7 2S 0.00000 -0.15285 0.00000 0.00000 0.33267 8 3PX 0.66830 0.00000 -0.75357 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.75357 0.00000 10 3PZ 0.00000 -0.60719 0.00000 0.00000 1.01310 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.17388 2 2S 0.19291 0.21403 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00885 -0.00982 0.00000 0.00000 0.00045 6 2 H 1S 0.17388 0.19291 0.00000 0.00000 -0.00885 7 2S 0.19291 0.21403 0.00000 0.00000 -0.00982 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 0.00885 0.00982 0.00000 0.00000 -0.00045 6 7 8 9 10 6 2 H 1S 0.17388 7 2S 0.19291 0.21403 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00885 0.00982 0.00000 0.00000 0.00045 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.17388 2 2S 0.12699 0.21403 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 0.00045 6 2 H 1S 0.03972 0.07644 0.00000 0.00000 0.00242 7 2S 0.07644 0.15675 0.00000 0.00000 0.00164 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 0.00242 0.00164 0.00000 0.00000 0.00017 6 7 8 9 10 6 2 H 1S 0.17388 7 2S 0.12699 0.21403 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 0.00045 Gross orbital populations: 1 1 1 H 1S 0.41946 2 2S 0.57585 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00469 6 2 H 1S 0.41946 7 2S 0.57585 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00469 Condensed to atoms (all electrons): 1 2 1 H 0.642341 0.357659 2 H 0.357659 0.642341 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): = 6.5448 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= -2.3599 YY= -2.3599 ZZ= -1.4855 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2915 YY= -0.2915 ZZ= 0.5829 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= -2.3909 YYYY= -2.3909 ZZZZ= -4.4943 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7970 XXZZ= -1.1954 YYZZ= -1.1954 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.088242390288D-01 E-N=-3.119050531203D+00 KE= 9.448360685729D-01 Symmetry AG KE= 9.448360685729D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 8.360700042570D-35 Symmetry B3G KE= 8.360700042570D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.724416147114D-32 Symmetry B2U KE= 3.833092499787D-35 Symmetry B3U KE= 3.833092499787D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.379900 0.472418 2 (SGU)--V 0.017192 0.558875 3 (SGG)--V 0.685155 1.572153 4 (SGU)--V 0.865068 2.046435 5 (PIU)--V 1.770446 2.500543 6 (PIU)--V 1.770446 2.500543 7 (SGG)--V 1.862704 2.706236 8 (PIG)--V 2.320189 3.067176 9 (PIG)--V 2.320189 3.067176 10 (SGU)--V 3.288300 4.181163 Total kinetic energy from orbitals= 9.448360685729D-01 ******************************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) 0.99940 -0.15135 2 H 1 S Ryd( 2S) 0.00000 0.76835 3 H 1 px Ryd( 2p) 0.00000 2.04532 4 H 1 py Ryd( 2p) 0.00000 2.04532 5 H 1 pz Ryd( 2p) 0.00060 2.55225 6 H 2 S Val( 1S) 0.99940 -0.15135 7 H 2 S Ryd( 2S) 0.00000 0.76835 8 H 2 px Ryd( 2p) 0.00000 2.04532 9 H 2 py Ryd( 2p) 0.00000 2.04532 10 H 2 pz Ryd( 2p) 0.00060 2.55225 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99940 0.00060 1.00000 H 2 0.00000 0.00000 0.99940 0.00060 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99881 0.00119 2.00000 Natural Population -------------------------------------------------------- Valence 1.99881 ( 99.9404% of 2) Natural Minimal Basis 1.99881 ( 99.9404% of 2) Natural Rydberg Basis 0.00119 ( 0.0596% 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 -0.0244 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0244 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 -0.37990 2. RY*( 1) H 1 0.00000 0.76835 3. RY*( 2) H 1 0.00000 2.04532 4. RY*( 3) H 1 0.00000 2.04532 5. RY*( 4) H 1 0.00000 2.54984 6. RY*( 1) H 2 0.00000 0.76835 7. RY*( 2) H 2 0.00000 2.04532 8. RY*( 3) H 2 0.00000 2.04532 9. RY*( 4) H 2 0.00000 2.54984 10. BD*( 1) H 1 - H 2 0.00000 0.08203 ------------------------------- 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 -0.092421444 2 1 0.000000000 0.000000000 0.092421444 ------------------------------------------------------------------- Cartesian Forces: Max 0.092421444 RMS 0.053359545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092421444 RMS 0.092421444 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 0.16080 ITU= 0 Eigenvalues --- 0.16080 RFO step: Lambda=-4.20991380D-02 EMin= 1.60796305D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96532 -0.09242 0.00000 -0.30000 -0.30000 1.66532 Item Value Threshold Converged? Maximum Force 0.092421 0.000450 NO RMS Force 0.092421 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-2.049060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.440623 2 1 0 0.000000 0.000000 -0.440623 --------------------------------------------------------------------- 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 0.440623 2 1 0 0.000000 0.000000 -0.440623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1291.4182090 1291.4182090 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 0.6004869307 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= 1.73D-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: "H:\year1\1styearlab\lulu_h2_opt.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) = -1.16867243756 A.U. after 6 cycles NFock= 6 Conv=0.65D-10 -V/T= 2.1305 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 -0.065619556 2 1 0.000000000 0.000000000 0.065619556 ------------------------------------------------------------------- Cartesian Forces: Max 0.065619556 RMS 0.037885468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065619556 RMS 0.065619556 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= -2.45D-02 DEPred=-2.05D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.20D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.08934 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08934 RFO step: Lambda= 0.00000000D+00 EMin= 8.93396269D-02 Quartic linear search produced a step of 0.95836. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.08750795 Iteration 2 RMS(Cart)= 0.06187746 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.80D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.66532 -0.06562 -0.28751 0.00000 -0.28751 1.37781 Item Value Threshold Converged? Maximum Force 0.065620 0.000450 NO RMS Force 0.065620 0.000300 NO Maximum Displacement 0.143754 0.001800 NO RMS Displacement 0.203299 0.001200 NO Predicted change in Energy=-1.517370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.364552 2 1 0 0.000000 0.000000 -0.364552 --------------------------------------------------------------------- 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 0.364552 2 1 0 0.000000 0.000000 -0.364552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1886.6131978 1886.6131978 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 0.7257909371 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= 1.32D-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: "H:\year1\1styearlab\lulu_h2_opt.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) = -1.17840830757 A.U. after 6 cycles NFock= 6 Conv=0.57D-09 -V/T= 2.0199 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 0.010282030 2 1 0.000000000 0.000000000 -0.010282030 ------------------------------------------------------------------- Cartesian Forces: Max 0.010282030 RMS 0.005936333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010282030 RMS 0.010282030 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.74D-03 DEPred=-1.52D-02 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 8.4853D-01 8.6252D-01 Trust test= 6.42D-01 RLast= 2.88D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.26400 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.26400 RFO step: Lambda= 0.00000000D+00 EMin= 2.63998215D-01 Quartic linear search produced a step of -0.09185. Iteration 1 RMS(Cart)= 0.01867219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.08D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.37781 0.01028 0.02641 0.00000 0.02641 1.40421 Item Value Threshold Converged? Maximum Force 0.010282 0.000450 NO RMS Force 0.010282 0.000300 NO Maximum Displacement 0.013203 0.001800 NO RMS Displacement 0.018672 0.001200 NO Predicted change in Energy=-1.794689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371539 2 1 0 0.000000 0.000000 -0.371539 --------------------------------------------------------------------- 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 0.371539 2 1 0 0.000000 0.000000 -0.371539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.3242458 1816.3242458 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 0.7121423231 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: "H:\year1\1styearlab\lulu_h2_opt.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) = -1.17853930245 A.U. after 4 cycles NFock= 4 Conv=0.26D-09 -V/T= 2.0316 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 -0.000204225 2 1 0.000000000 0.000000000 0.000204225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204225 RMS 0.000117909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204225 RMS 0.000204225 Search for a local minimum. Step number 4 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 3 4 DE= -1.31D-04 DEPred=-1.79D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 1.4270D+00 7.9219D-02 Trust test= 7.30D-01 RLast= 2.64D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.39711 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.39711 RFO step: Lambda= 0.00000000D+00 EMin= 3.97109424D-01 Quartic linear search produced a step of -0.02036. Iteration 1 RMS(Cart)= 0.00038019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40421 -0.00020 -0.00054 0.00000 -0.00054 1.40368 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000204 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-5.240563D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7431 -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 0.371539 2 1 0 0.000000 0.000000 -0.371539 --------------------------------------------------------------------- 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 0.371539 2 1 0 0.000000 0.000000 -0.371539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.3242458 1816.3242458 ********************************************************************** 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 -- -0.43152 Alpha virt. eigenvalues -- 0.10089 0.57711 1.03586 1.67474 1.67474 Alpha virt. eigenvalues -- 2.37834 2.61535 2.61535 4.15147 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43152 0.10089 0.57711 1.03586 1.67474 1 1 H 1S 0.32472 0.17241 0.74192 -0.90235 0.00000 2 2S 0.27055 1.63284 -0.67788 1.48107 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61129 5 3PZ -0.01536 0.01056 -0.04079 -0.24951 0.00000 6 2 H 1S 0.32472 -0.17241 0.74192 0.90235 0.00000 7 2S 0.27055 -1.63284 -0.67788 -1.48107 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61129 10 3PZ 0.01536 0.01056 0.04079 -0.24951 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67474 2.37834 2.61535 2.61535 4.15147 1 1 H 1S 0.00000 0.38952 0.00000 0.00000 -1.41275 2 2S 0.00000 -0.19259 0.00000 0.00000 -0.19011 3 3PX 0.61129 0.00000 0.86912 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.86912 0.00000 5 3PZ 0.00000 0.64648 0.00000 0.00000 1.57501 6 2 H 1S 0.00000 0.38952 0.00000 0.00000 1.41275 7 2S 0.00000 -0.19259 0.00000 0.00000 0.19011 8 3PX 0.61129 0.00000 -0.86912 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.86912 0.00000 10 3PZ 0.00000 -0.64648 0.00000 0.00000 1.57501 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21088 2 2S 0.17570 0.14639 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 0.21088 0.17570 0.00000 0.00000 -0.00998 7 2S 0.17570 0.14639 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 0.21088 7 2S 0.17570 0.14639 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 0.21088 2 2S 0.11566 0.14639 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 0.09543 0.08925 0.00000 0.00000 0.00468 7 2S 0.08925 0.12487 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 0.21088 7 2S 0.11566 0.14639 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 0.51590 2 2S 0.47747 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51590 7 2S 0.47747 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.589067 0.410933 2 H 0.410933 0.589067 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): = 5.1245 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= -2.0295 YY= -2.0295 ZZ= -1.5077 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1739 YY= -0.1739 ZZ= 0.3479 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= -1.8764 YYYY= -1.8764 ZZZZ= -2.7694 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6255 XXZZ= -0.7891 YYZZ= -0.7891 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.121423230968D-01 E-N=-3.644814688680D+00 KE= 1.142452633755D+00 Symmetry AG KE= 1.142452633755D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.249121430261D-34 Symmetry B3G KE= 2.249121430261D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.865096340687D-32 Symmetry B2U KE= 6.477957764781D-35 Symmetry B3U KE= 6.477957764781D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431518 0.571226 2 (SGU)--V 0.100886 0.493431 3 (SGG)--V 0.577108 1.407725 4 (SGU)--V 1.035859 2.257586 5 (PIU)--V 1.674737 2.448595 6 (PIU)--V 1.674737 2.448595 7 (SGG)--V 2.378336 3.274546 8 (PIG)--V 2.615348 3.359282 9 (PIG)--V 2.615348 3.359282 10 (SGU)--V 4.151470 5.414461 Total kinetic energy from orbitals= 1.142452633755D+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 -0.03378 2 H 1 S Ryd( 2S) 0.00000 0.71754 3 H 1 px Ryd( 2p) 0.00000 2.14504 4 H 1 py Ryd( 2p) 0.00000 2.14504 5 H 1 pz Ryd( 2p) 0.00056 3.22232 6 H 2 S Val( 1S) 0.99944 -0.03378 7 H 2 S Ryd( 2S) 0.00000 0.71754 8 H 2 px Ryd( 2p) 0.00000 2.14504 9 H 2 py Ryd( 2p) 0.00000 2.14504 10 H 2 pz Ryd( 2p) 0.00056 3.22232 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 -0.43152 2. RY*( 1) H 1 0.00000 0.71754 3. RY*( 2) H 1 0.00000 2.14504 4. RY*( 3) H 1 0.00000 2.14504 5. RY*( 4) H 1 0.00000 3.21575 6. RY*( 1) H 2 0.00000 0.71754 7. RY*( 2) H 2 0.00000 2.14504 8. RY*( 3) H 2 0.00000 2.14504 9. RY*( 4) H 2 0.00000 3.21575 10. BD*( 1) H 1 - H 2 0.00000 0.37708 ------------------------------- 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-144|FOpt|RB3LYP|6-31G(d,p)|H2|LL4915|03-Mar -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.,0.3715389406 |H,0.,0.,-0.3715389406||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.178 5393|RMSD=2.628e-010|RMSF=1.179e-004|Dipole=0.,0.,0.|Quadrupole=-0.129 3129,-0.1293129,0.2586259,0.,0.,0.|PG=D*H [C*(H1.H1)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:58:07 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: "H:\year1\1styearlab\lulu_h2_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.,0.3715389406 H,0,0.,0.,-0.3715389406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7431 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 0.371539 2 1 0 0.000000 0.000000 -0.371539 --------------------------------------------------------------------- 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 0.371539 2 1 0 0.000000 0.000000 -0.371539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.3242458 1816.3242458 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 0.7121423231 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: "H:\year1\1styearlab\lulu_h2_opt.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) = -1.17853930245 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0316 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= 3.63D+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= 4.66D-02 2.15D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 1.15D-06 1.07D-03. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 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 -- -0.43152 Alpha virt. eigenvalues -- 0.10089 0.57711 1.03586 1.67474 1.67474 Alpha virt. eigenvalues -- 2.37834 2.61535 2.61535 4.15147 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43152 0.10089 0.57711 1.03586 1.67474 1 1 H 1S 0.32472 0.17241 0.74192 -0.90235 0.00000 2 2S 0.27055 1.63284 -0.67788 1.48107 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61129 5 3PZ -0.01536 0.01056 -0.04079 -0.24951 0.00000 6 2 H 1S 0.32472 -0.17241 0.74192 0.90235 0.00000 7 2S 0.27055 -1.63284 -0.67788 -1.48107 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61129 10 3PZ 0.01536 0.01056 0.04079 -0.24951 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67474 2.37834 2.61535 2.61535 4.15147 1 1 H 1S 0.00000 0.38952 0.00000 0.00000 -1.41275 2 2S 0.00000 -0.19259 0.00000 0.00000 -0.19011 3 3PX 0.61129 0.00000 0.86912 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.86912 0.00000 5 3PZ 0.00000 0.64648 0.00000 0.00000 1.57501 6 2 H 1S 0.00000 0.38952 0.00000 0.00000 1.41275 7 2S 0.00000 -0.19259 0.00000 0.00000 0.19011 8 3PX 0.61129 0.00000 -0.86912 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.86912 0.00000 10 3PZ 0.00000 -0.64648 0.00000 0.00000 1.57501 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21088 2 2S 0.17570 0.14639 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 0.21088 0.17570 0.00000 0.00000 -0.00998 7 2S 0.17570 0.14639 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 0.21088 7 2S 0.17570 0.14639 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 0.21088 2 2S 0.11566 0.14639 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 0.09543 0.08925 0.00000 0.00000 0.00468 7 2S 0.08925 0.12487 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 0.21088 7 2S 0.11566 0.14639 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 0.51590 2 2S 0.47747 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51590 7 2S 0.47747 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.589067 0.410933 2 H 0.410933 0.589067 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): = 5.1245 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= -2.0295 YY= -2.0295 ZZ= -1.5077 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1739 YY= -0.1739 ZZ= 0.3479 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= -1.8764 YYYY= -1.8764 ZZZZ= -2.7694 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6255 XXZZ= -0.7891 YYZZ= -0.7891 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.121423230968D-01 E-N=-3.644814688680D+00 KE= 1.142452633755D+00 Symmetry AG KE= 1.142452633755D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.249121430261D-34 Symmetry B3G KE= 2.249121430261D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.701174966047D-32 Symmetry B2U KE= 6.477957764781D-35 Symmetry B3U KE= 6.477957764781D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431518 0.571226 2 (SGU)--V 0.100886 0.493431 3 (SGG)--V 0.577108 1.407725 4 (SGU)--V 1.035859 2.257586 5 (PIU)--V 1.674737 2.448595 6 (PIU)--V 1.674737 2.448595 7 (SGG)--V 2.378336 3.274546 8 (PIG)--V 2.615348 3.359282 9 (PIG)--V 2.615348 3.359282 10 (SGU)--V 4.151470 5.414461 Total kinetic energy from orbitals= 1.142452633755D+00 Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.368 Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.769 ******************************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 -0.03378 2 H 1 S Ryd( 2S) 0.00000 0.71754 3 H 1 px Ryd( 2p) 0.00000 2.14504 4 H 1 py Ryd( 2p) 0.00000 2.14504 5 H 1 pz Ryd( 2p) 0.00056 3.22232 6 H 2 S Val( 1S) 0.99944 -0.03378 7 H 2 S Ryd( 2S) 0.00000 0.71754 8 H 2 px Ryd( 2p) 0.00000 2.14504 9 H 2 py Ryd( 2p) 0.00000 2.14504 10 H 2 pz Ryd( 2p) 0.00056 3.22232 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 -0.43152 2. RY*( 1) H 1 0.00000 0.71754 3. RY*( 2) H 1 0.00000 2.14504 4. RY*( 3) H 1 0.00000 2.14504 5. RY*( 4) H 1 0.00000 3.21575 6. RY*( 1) H 2 0.00000 0.71754 7. RY*( 2) H 2 0.00000 2.14504 8. RY*( 3) H 2 0.00000 2.14504 9. RY*( 4) H 2 0.00000 3.21575 10. BD*( 1) H 1 - H 2 0.00000 0.37708 ------------------------------- 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 --- -0.0001 0.0000 0.0000 87.3311 87.3311 4461.6086 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 -- 4461.6086 Red. masses -- 1.0078 Frc consts -- 11.8200 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 0.99362 0.99362 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) 87.16971 Rotational constant (GHZ): 1816.324246 Zero-point vibrational energy 26686.3 (Joules/Mol) 6.37819 (Kcal/Mol) Vibrational temperatures: 6419.25 (Kelvin) Zero-point correction= 0.010164 (Hartree/Particle) Thermal correction to Energy= 0.012525 Thermal correction to Enthalpy= 0.013469 Thermal correction to Gibbs Free Energy= -0.001324 Sum of electronic and zero-point Energies= -1.168375 Sum of electronic and thermal Energies= -1.166015 Sum of electronic and thermal Enthalpies= -1.165070 Sum of electronic and thermal Free Energies= -1.179863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.859 4.968 31.134 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.054 Vibrational 6.378 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.406328D+01 0.608877 1.401991 Total V=0 0.192361D+06 5.284117 12.167129 Vib (Bot) 0.211232D-04 -4.675240 -10.765138 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 0.171017D+01 0.233039 0.536593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000204225 2 1 0.000000000 0.000000000 0.000204225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204225 RMS 0.000117909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204225 RMS 0.000204225 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 0.37960 ITU= 0 Eigenvalues --- 0.37960 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40421 -0.00020 0.00000 -0.00054 -0.00054 1.40368 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000204 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-5.493616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7431 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d,p)|H2|LL4915|03-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|H,0.,0.,0.3715389406|H,0.,0.,-0.37 15389406||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.1785393|RMSD=0.00 0e+000|RMSF=1.179e-004|ZeroPoint=0.0101643|Thermal=0.0125248|Dipole=0. ,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.|Polar=0.5819636,0.,0.5819636,0.,0.,6.3683781|PG=D*H [C*(H1.H1)]|NIm ag=0||0.00014544,0.,0.00014544,0.,0.,0.37960291,-0.00014544,0.,0.,0.00 014544,0.,-0.00014544,0.,0.,0.00014544,0.,0.,-0.37960291,0.,0.,0.37960 291||0.,0.,0.00020423,0.,0.,-0.00020423|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... 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 Thu Mar 03 14:58:13 2016.