Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1248. 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 20-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jhm116\1styearlab\JHMoore_H2_optf(1)_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; -------------------- JHMoore_H2_optif_pop -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.84199 1.21701 0. H -2.60199 1.21701 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.76 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 -1.841994 1.217009 0.000000 2 1 0 -2.601994 1.217009 0.000000 --------------------------------------------------------------------- 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 0.380000 2 1 0 0.000000 0.000000 -0.380000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1736.3403749 1736.3403749 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 0.6962858008 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= 1.42D-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) = -1.17834551362 A.U. after 6 cycles NFock= 6 Conv=0.43D-09 -V/T= 2.0453 ********************************************************************** 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 -- -0.42804 Alpha virt. eigenvalues -- 0.09607 0.58327 1.02225 1.67665 1.67665 Alpha virt. eigenvalues -- 2.34618 2.59658 2.59658 4.07251 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.42804 0.09607 0.58327 1.02225 1.67665 1 1 H 1S 0.32277 0.17660 0.74732 -0.91200 0.00000 2 2S 0.27410 1.59034 -0.67839 1.46878 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61509 5 3PZ -0.01532 0.01060 -0.04428 -0.23451 0.00000 6 2 H 1S 0.32277 -0.17660 0.74732 0.91200 0.00000 7 2S 0.27410 -1.59034 -0.67839 -1.46878 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61509 10 3PZ 0.01532 0.01060 0.04428 -0.23451 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67665 2.34618 2.59658 2.59658 4.07251 1 1 H 1S 0.00000 0.38658 0.00000 0.00000 -1.29820 2 2S 0.00000 -0.19104 0.00000 0.00000 -0.20933 3 3PX 0.61509 0.00000 0.85850 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.85850 0.00000 5 3PZ 0.00000 0.64064 0.00000 0.00000 1.52661 6 2 H 1S 0.00000 0.38658 0.00000 0.00000 1.29820 7 2S 0.00000 -0.19104 0.00000 0.00000 0.20933 8 3PX 0.61509 0.00000 -0.85850 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.85850 0.00000 10 3PZ 0.00000 -0.64064 0.00000 0.00000 1.52661 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20836 2 2S 0.17694 0.15026 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00989 -0.00840 0.00000 0.00000 0.00047 6 2 H 1S 0.20836 0.17694 0.00000 0.00000 -0.00989 7 2S 0.17694 0.15026 0.00000 0.00000 -0.00840 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 0.00989 0.00840 0.00000 0.00000 -0.00047 6 7 8 9 10 6 2 H 1S 0.20836 7 2S 0.17694 0.15026 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00989 0.00840 0.00000 0.00000 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20836 2 2S 0.11648 0.15026 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 0.09116 0.08882 0.00000 0.00000 0.00454 7 2S 0.08882 0.12724 0.00000 0.00000 0.00132 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 0.00454 0.00132 0.00000 0.00000 0.00019 6 7 8 9 10 6 2 H 1S 0.20836 7 2S 0.11648 0.15026 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 0.50936 2 2S 0.48412 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00652 6 2 H 1S 0.50936 7 2S 0.48412 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00652 Condensed to atoms (all electrons): 1 2 1 H 0.592055 0.407945 2 H 0.407945 0.592055 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): = 5.2039 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= -2.0510 YY= -2.0510 ZZ= -1.5103 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1802 YY= -0.1802 ZZ= 0.3604 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= -1.9093 YYYY= -1.9093 ZZZZ= -2.8551 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6364 XXZZ= -0.8101 YYZZ= -0.8101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.962858007763D-01 E-N=-3.607549913721D+00 KE= 1.127266910285D+00 Symmetry AG KE= 1.127266910285D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.125515049449D-34 Symmetry B3G KE= 2.125515049449D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.220231378219D-32 Symmetry B2U KE= 6.343774794750D-35 Symmetry B3U KE= 6.343774794750D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.428044 0.563633 2 (SGU)--V 0.096074 0.497595 3 (SGG)--V 0.583271 1.416481 4 (SGU)--V 1.022251 2.245559 5 (PIU)--V 1.676653 2.446336 6 (PIU)--V 1.676653 2.446336 7 (SGG)--V 2.346178 3.241225 8 (PIG)--V 2.596584 3.341568 9 (PIG)--V 2.596584 3.341568 10 (SGU)--V 4.072512 5.296009 Total kinetic energy from orbitals= 1.127266910285D+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: JHMoore_H2_optif_pop 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) 0.99943 -0.04379 2 H 1 S Ryd( 2S) 0.00000 0.72079 3 H 1 px Ryd( 2p) 0.00000 2.13662 4 H 1 py Ryd( 2p) 0.00000 2.13662 5 H 1 pz Ryd( 2p) 0.00057 3.16911 6 H 2 S Val( 1S) 0.99943 -0.04379 7 H 2 S Ryd( 2S) 0.00000 0.72079 8 H 2 px Ryd( 2p) 0.00000 2.13662 9 H 2 py Ryd( 2p) 0.00000 2.13662 10 H 2 pz Ryd( 2p) 0.00057 3.16911 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99943 0.00057 1.00000 H 2 0.00000 0.00000 0.99943 0.00057 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99886 0.00114 2.00000 Natural Population -------------------------------------------------------- Valence 1.99886 ( 99.9431% of 2) Natural Minimal Basis 1.99886 ( 99.9431% of 2) Natural Rydberg Basis 0.00114 ( 0.0569% 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 -0.0239 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0239 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 -0.42804 2. RY*( 1) H 1 0.00000 0.72079 3. RY*( 2) H 1 0.00000 2.13662 4. RY*( 3) H 1 0.00000 2.13662 5. RY*( 4) H 1 0.00000 3.16294 6. RY*( 1) H 2 0.00000 0.72079 7. RY*( 2) H 2 0.00000 2.13662 8. RY*( 3) H 2 0.00000 2.13662 9. RY*( 4) H 2 0.00000 3.16294 10. BD*( 1) H 1 - H 2 0.00000 0.35281 ------------------------------- 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 -0.011707717 0.000000000 0.000000000 2 1 0.011707717 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011707717 RMS 0.006759453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011707717 RMS 0.011707717 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 0.36557 ITU= 0 Eigenvalues --- 0.36557 RFO step: Lambda=-3.74564991D-04 EMin= 3.65571612D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02262247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.43619 -0.01171 0.00000 -0.03199 -0.03199 1.40420 Item Value Threshold Converged? Maximum Force 0.011708 0.000450 NO RMS Force 0.011708 0.000300 NO Maximum Displacement 0.015997 0.001800 NO RMS Displacement 0.022622 0.001200 NO Predicted change in Energy=-1.874742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.850459 1.217009 0.000000 2 1 0 -2.593529 1.217009 0.000000 --------------------------------------------------------------------- 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 0.371535 2 1 0 0.000000 0.000000 -0.371535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.3626145 1816.3626145 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 0.7121498448 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\jhm116\1styearlab\JHMoore_H2_optf(1)_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) = -1.17853930544 A.U. after 4 cycles NFock= 4 Conv=0.37D-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 -0.000198595 0.000000000 0.000000000 2 1 0.000198595 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198595 RMS 0.000114659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000198595 RMS 0.000198595 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.87D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 5.0454D-01 9.5979D-02 Trust test= 1.03D+00 RLast= 3.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.35974 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.35974 RFO step: Lambda= 0.00000000D+00 EMin= 3.59738730D-01 Quartic linear search produced a step of 0.01634. Iteration 1 RMS(Cart)= 0.00036976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40420 -0.00020 -0.00052 0.00000 -0.00052 1.40368 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000199 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-5.466482D-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 -1.850459 1.217009 0.000000 2 1 0 -2.593529 1.217009 0.000000 --------------------------------------------------------------------- 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 0.371535 2 1 0 0.000000 0.000000 -0.371535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.3626145 1816.3626145 ********************************************************************** 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 1.03587 1.67474 1.67474 Alpha virt. eigenvalues -- 2.37835 2.61536 2.61536 4.15151 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 1.03587 1.67474 1 1 H 1S 0.32472 0.17240 0.74191 -0.90235 0.00000 2 2S 0.27054 1.63286 -0.67788 1.48108 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 -0.24952 0.00000 6 2 H 1S 0.32472 -0.17240 0.74191 0.90235 0.00000 7 2S 0.27054 -1.63286 -0.67788 -1.48108 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 -0.24952 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67474 2.37835 2.61536 2.61536 4.15151 1 1 H 1S 0.00000 0.38952 0.00000 0.00000 -1.41280 2 2S 0.00000 -0.19259 0.00000 0.00000 -0.19010 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 0.64649 0.00000 0.00000 1.57503 6 2 H 1S 0.00000 0.38952 0.00000 0.00000 1.41280 7 2S 0.00000 -0.19259 0.00000 0.00000 0.19010 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 -0.64649 0.00000 0.00000 1.57503 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 0.51591 2 2S 0.47746 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51591 7 2S 0.47746 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.589066 0.410934 2 H 0.410934 0.589066 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= -2.0294 YY= -2.0294 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= -2.7693 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= 7.121498448320D-01 E-N=-3.644832213784D+00 KE= 1.142459809536D+00 Symmetry AG KE= 1.142459809536D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.249180313128D-34 Symmetry B3G KE= 2.249180313128D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.140078525159D-32 Symmetry B2U KE= 6.478018443635D-35 Symmetry B3U KE= 6.478018443635D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431520 0.571230 2 (SGU)--V 0.100888 0.493429 3 (SGG)--V 0.577105 1.407721 4 (SGU)--V 1.035865 2.257592 5 (PIU)--V 1.674736 2.448596 6 (PIU)--V 1.674736 2.448596 7 (SGG)--V 2.378351 3.274561 8 (PIG)--V 2.615357 3.359291 9 (PIG)--V 2.615357 3.359291 10 (SGU)--V 4.151508 5.414519 Total kinetic energy from orbitals= 1.142459809536D+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: JHMoore_H2_optif_pop 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 0.71753 3 H 1 px Ryd( 2p) 0.00000 2.14505 4 H 1 py Ryd( 2p) 0.00000 2.14505 5 H 1 pz Ryd( 2p) 0.00056 3.22234 6 H 2 S Val( 1S) 0.99944 -0.03378 7 H 2 S Ryd( 2S) 0.00000 0.71753 8 H 2 px Ryd( 2p) 0.00000 2.14505 9 H 2 py Ryd( 2p) 0.00000 2.14505 10 H 2 pz Ryd( 2p) 0.00056 3.22234 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 0.71753 3. RY*( 2) H 1 0.00000 2.14505 4. RY*( 3) H 1 0.00000 2.14505 5. RY*( 4) H 1 0.00000 3.21578 6. RY*( 1) H 2 0.00000 0.71753 7. RY*( 2) H 2 0.00000 2.14505 8. RY*( 3) H 2 0.00000 2.14505 9. RY*( 4) H 2 0.00000 3.21578 10. BD*( 1) H 1 - H 2 0.00000 0.37709 ------------------------------- 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-131|FOpt|RB3LYP|6-31G(d,p)|H2|JHM116|20-Mar -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||JHMoore_H2_optif_pop||0,1|H,-1.8504589936,1.2 1700878,0.|H,-2.5935290264,1.21700878,0.||Version=EM64W-G09RevD.01|Sta te=1-SGG|HF=-1.1785393|RMSD=3.672e-010|RMSF=1.147e-004|Dipole=0.,0.,0. |Quadrupole=0.2586216,-0.1293108,-0.1293108,0.,0.,0.|PG=D*H [C*(H1.H1) ]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 11:35:08 2017. 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\jhm116\1styearlab\JHMoore_H2_optf(1)_pop.chk" -------------------- JHMoore_H2_optif_pop -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.8504589936,1.21700878,0. H,0,-2.5935290264,1.21700878,0. 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 -1.850459 1.217009 0.000000 2 1 0 -2.593529 1.217009 0.000000 --------------------------------------------------------------------- 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 0.371535 2 1 0 0.000000 0.000000 -0.371535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.3626145 1816.3626145 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 0.7121498448 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\jhm116\1styearlab\JHMoore_H2_optf(1)_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) = -1.17853930544 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= 6.93D-18 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 1.03587 1.67474 1.67474 Alpha virt. eigenvalues -- 2.37835 2.61536 2.61536 4.15151 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 1.03587 1.67474 1 1 H 1S 0.32472 0.17240 0.74191 -0.90235 0.00000 2 2S 0.27054 1.63286 -0.67788 1.48108 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 -0.24952 0.00000 6 2 H 1S 0.32472 -0.17240 0.74191 0.90235 0.00000 7 2S 0.27054 -1.63286 -0.67788 -1.48108 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 -0.24952 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67474 2.37835 2.61536 2.61536 4.15151 1 1 H 1S 0.00000 0.38952 0.00000 0.00000 -1.41280 2 2S 0.00000 -0.19259 0.00000 0.00000 -0.19010 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 0.64649 0.00000 0.00000 1.57503 6 2 H 1S 0.00000 0.38952 0.00000 0.00000 1.41280 7 2S 0.00000 -0.19259 0.00000 0.00000 0.19010 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 -0.64649 0.00000 0.00000 1.57503 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 0.51591 2 2S 0.47746 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51591 7 2S 0.47746 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.589066 0.410934 2 H 0.410934 0.589066 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= -2.0294 YY= -2.0294 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= -2.7693 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= 7.121498448320D-01 E-N=-3.644832213784D+00 KE= 1.142459809536D+00 Symmetry AG KE= 1.142459809536D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.249180313128D-34 Symmetry B3G KE= 2.249180313128D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.903269752357D-32 Symmetry B2U KE= 6.478018443635D-35 Symmetry B3U KE= 6.478018443635D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431520 0.571230 2 (SGU)--V 0.100888 0.493429 3 (SGG)--V 0.577105 1.407721 4 (SGU)--V 1.035865 2.257592 5 (PIU)--V 1.674736 2.448596 6 (PIU)--V 1.674736 2.448596 7 (SGG)--V 2.378351 3.274561 8 (PIG)--V 2.615357 3.359291 9 (PIG)--V 2.615357 3.359291 10 (SGU)--V 4.151508 5.414519 Total kinetic energy from orbitals= 1.142459809536D+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: JHMoore_H2_optif_pop 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 0.71753 3 H 1 px Ryd( 2p) 0.00000 2.14505 4 H 1 py Ryd( 2p) 0.00000 2.14505 5 H 1 pz Ryd( 2p) 0.00056 3.22234 6 H 2 S Val( 1S) 0.99944 -0.03378 7 H 2 S Ryd( 2S) 0.00000 0.71753 8 H 2 px Ryd( 2p) 0.00000 2.14505 9 H 2 py Ryd( 2p) 0.00000 2.14505 10 H 2 pz Ryd( 2p) 0.00056 3.22234 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 0.71753 3. RY*( 2) H 1 0.00000 2.14505 4. RY*( 3) H 1 0.00000 2.14505 5. RY*( 4) H 1 0.00000 3.21578 6. RY*( 1) H 2 0.00000 0.71753 7. RY*( 2) H 2 0.00000 2.14505 8. RY*( 3) H 2 0.00000 2.14505 9. RY*( 4) H 2 0.00000 3.21578 10. BD*( 1) H 1 - H 2 0.00000 0.37709 ------------------------------- 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 --- 0.0000 0.0001 0.0001 86.1193 86.1193 4461.7208 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 -- 4461.7208 Red. masses -- 1.0078 Frc consts -- 11.8206 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 0.99360 0.99360 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) 87.17155 Rotational constant (GHZ): 1816.362614 Zero-point vibrational energy 26687.0 (Joules/Mol) 6.37835 (Kcal/Mol) Vibrational temperatures: 6419.41 (Kelvin) Zero-point correction= 0.010165 (Hartree/Particle) Thermal correction to Energy= 0.012525 Thermal correction to Enthalpy= 0.013469 Thermal correction to Gibbs Free Energy= -0.001323 Sum of electronic and zero-point Energies= -1.168375 Sum of electronic and thermal Energies= -1.166014 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 7.860 4.968 31.134 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.053 Vibrational 6.378 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.406210D+01 0.608750 1.401700 Total V=0 0.192357D+06 5.284108 12.167108 Vib (Bot) 0.211175D-04 -4.675358 -10.765409 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 0.171013D+01 0.233030 0.536571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000198595 0.000000000 0.000000000 2 1 0.000198595 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198595 RMS 0.000114659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198595 RMS 0.000198595 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 0.37962 ITU= 0 Eigenvalues --- 0.37962 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40420 -0.00020 0.00000 -0.00052 -0.00052 1.40368 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000199 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-5.194630D-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-131|Freq|RB3LYP|6-31G(d,p)|H2|JHM116|20-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||JHMoore_H2_optif_pop||0,1|H,-1.8504589936,1.21700878,0.|H,- 2.5935290264,1.21700878,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1 .1785393|RMSD=0.000e+000|RMSF=1.147e-004|ZeroPoint=0.0101645|Thermal=0 .012525|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.|Polar=6.3682866,0.,0.5819625,0.,0.,0.5819625|PG=D* H [C*(H1.H1)]|NImag=0||0.37962201,0.,0.00014143,0.,0.,0.00014143,-0.37 962201,0.,0.,0.37962201,0.,-0.00014143,0.,0.,0.00014143,0.,0.,-0.00014 143,0.,0.,0.00014143||0.00019859,0.,0.,-0.00019859,0.,0.|||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 11:35:15 2017.