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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Feb-2013 ****************************************** %chk=H:\Chem labs\Year 3\Computational\Inorganic\NH3\NH3_631GDP_MO_Calc.chk -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1,7; 99/5=1,9=1/99; ---------------- NH3 6-31G(dp) MO ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0.11923 0. H -0.93719 -0.2782 0. H 0.46859 -0.27821 0.81162 H 0.46859 -0.27821 -0.81162 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119232 0.000000 2 1 0 -0.937187 -0.278196 0.000000 3 1 0 0.468594 -0.278214 0.811619 4 1 0 0.468594 -0.278214 -0.811619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017973 1.623251 0.000000 4 H 1.017973 1.623251 1.623238 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119232 0.000000 2 1 0 -0.937187 -0.278196 0.000000 3 1 0 0.468594 -0.278214 0.811619 4 1 0 0.468594 -0.278214 -0.811619 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7333816 293.7283486 190.3105863 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945192984 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1078414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687230 A.U. after 9 cycles Convg = 0.9153D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88553 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41879 1.83051 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34641 2.79256 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703108 0.337975 0.337975 0.337975 2 H 0.337975 0.487750 -0.032368 -0.032368 3 H 0.337975 -0.032368 0.487753 -0.032370 4 H 0.337975 -0.032368 -0.032370 0.487753 Mulliken atomic charges: 1 1 N -0.717032 2 H 0.239011 3 H 0.239010 4 H 0.239010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8465 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -8.7225 ZZ= -6.1591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= -1.7089 ZZ= 0.8544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7689 YYY= -1.6140 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.8495 XXZ= 0.0000 XZZ= 0.7689 YZZ= -0.8495 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7131 ZZZZ= -9.7162 XXXY= 0.3115 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2736 XXZZ= -3.2387 YYZZ= -3.2735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3115 N-N= 1.189451929838D+01 E-N=-1.556685725868D+02 KE= 5.604584407276D+01 Symmetry A' KE= 5.342561490758D+01 Symmetry A" KE= 2.620229165179D+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: NH3 6-31G(dp) MO Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20836 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.83297 -0.21388 8 N 1 py Ryd( 3p) 0.00520 0.73498 9 N 1 pz Val( 2p) 1.37252 -0.16298 10 N 1 pz Ryd( 3p) 0.00158 0.77568 11 N 1 dxy Ryd( 3d) 0.00163 2.29432 12 N 1 dxz Ryd( 3d) 0.00016 2.41119 13 N 1 dyz Ryd( 3d) 0.00163 2.29432 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16258 15 N 1 dz2 Ryd( 3d) 0.00060 2.32831 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00053 2.93334 19 H 2 py Ryd( 2p) 0.00066 2.40556 20 H 2 pz Ryd( 2p) 0.00034 2.31980 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00039 2.47318 24 H 3 py Ryd( 2p) 0.00066 2.40557 25 H 3 pz Ryd( 2p) 0.00048 2.77995 26 H 4 S Val( 1S) 0.62250 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00039 2.47318 29 H 4 py Ryd( 2p) 0.00066 2.40557 30 H 4 pz Ryd( 2p) 0.00048 2.77995 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11104 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 0.8155 0.0277 0.2910 -0.0052 0.0000 0.0000 -0.0281 0.0000 0.0000 -0.0032 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 -0.0289 -0.0072 0.0000 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.4077 0.0138 -0.2910 0.0052 0.7062 0.0240 -0.0140 0.0076 -0.0243 -0.0033 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0145 0.0072 -0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.4077 0.0138 -0.2910 0.0052 -0.7062 -0.0240 -0.0140 -0.0076 0.0243 -0.0033 0.0031 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0145 0.0072 0.0250 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0155 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.42( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0017 -0.5218 0.0000 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1501 0.8435 0.0000 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0008 -0.5218 0.0015 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0750 0.8435 0.1300 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.8660 0.0001 -0.5000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0008 -0.5218 -0.0015 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0750 0.8435 -0.1300 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.8660 0.0001 0.5000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) 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 ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 203.0 90.0 198.7 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 319.7 34.9 325.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 319.7 145.1 325.9 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 90.0 -- -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31756 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20800 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.73750 10. RY*( 5) N 1 0.00000 0.77341 11. RY*( 6) N 1 0.00000 2.29043 12. RY*( 7) N 1 0.00000 2.40916 13. RY*( 8) N 1 0.00000 2.29066 14. RY*( 9) N 1 0.00000 2.16325 15. RY*( 10) N 1 0.00000 2.32726 16. RY*( 1) H 2 0.00112 1.11329 17. RY*( 2) H 2 0.00045 1.84845 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84849 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11325 25. RY*( 2) H 4 0.00045 1.84849 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94717 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48619 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-270|SP|RB3LYP|6-31G(d,p)|H3N1|DF910|22-Feb-2013|0||# b3l yp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine||NH3 6 -31G(dp) MO||0,1|N,0,0.,0.11923196,0.|H,0,-0.93718717,-0.27819622,0.|H ,0,0.46859359,-0.27821375,0.81161889|H,0,0.46859359,-0.27821375,-0.811 61889||Version=EM64W-G09RevC.01|State=1-A'|HF=-56.5577687|RMSD=9.153e- 009|Dipole=-0.0000044,-0.7264494,0.|Quadrupole=0.6352991,-1.2705499,0. 6352508,-0.0000275,0.,0.|PG=CS [SG(H1N1),X(H2)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 15:31:18 2013.