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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 05-Dec-2012 ****************************************** %chk=H:\New folder\nh3opt.chk ----------------------------------------- # opt rb3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- nh3 opt ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0.1195 0. H 0.46849 -0.27886 -0.81129 H 0.46849 -0.27886 0.81129 H -0.93698 -0.27875 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.0181 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.6756 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.6917 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.6917 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 111.7426 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 7 0 0.000000 0.119497 0.000000 2 1 0 0.468491 -0.278863 -0.811289 3 1 0 0.468491 -0.278863 0.811289 4 1 0 -0.936983 -0.278754 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018020 0.000000 3 H 1.018020 1.622578 0.000000 4 H 1.018107 1.622821 1.622821 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 0.119497 0.000000 2 1 0 -0.468491 -0.278863 0.811289 3 1 0 -0.468491 -0.278863 -0.811289 4 1 0 0.936983 -0.278755 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6191004 293.5288500 190.4295210 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 11.8940099384 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1020829. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577683740 A.U. after 10 cycles Convg = 0.3539D-09 -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 -- -14.30576 -0.84476 -0.45024 -0.45021 -0.25335 Alpha virt. eigenvalues -- 0.07980 0.16916 0.16918 0.67836 0.67843 Alpha virt. eigenvalues -- 0.71433 0.87547 0.87549 0.88585 1.13418 Alpha virt. eigenvalues -- 1.41856 1.41863 1.82960 2.09410 2.24272 Alpha virt. eigenvalues -- 2.24292 2.34545 2.34550 2.79378 2.94998 Alpha virt. eigenvalues -- 2.95012 3.19800 3.42911 3.42925 3.90420 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703277 0.337839 0.337839 0.337832 2 H 0.337839 0.488010 -0.032398 -0.032379 3 H 0.337839 -0.032398 0.488010 -0.032379 4 H 0.337832 -0.032379 -0.032379 0.487998 Mulliken atomic charges: 1 1 N -0.716786 2 H 0.238928 3 H 0.238928 4 H 0.238930 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): = 26.2394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8492 Z= 0.0000 Tot= 1.8492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1614 YY= -8.7205 ZZ= -6.1624 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8534 YY= -1.7057 ZZ= 0.8524 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7675 YYY= -1.6165 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.8505 XXZ= 0.0000 XZZ= -0.7673 YZZ= -0.8503 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7196 YYYY= -9.7180 ZZZZ= -9.7193 XXXY= -0.3118 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2738 XXZZ= -3.2398 YYZZ= -3.2736 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3118 N-N= 1.189400993843D+01 E-N=-1.556673009246D+02 KE= 5.604593436920D+01 Symmetry A' KE= 5.342561987736D+01 Symmetry A" KE= 2.620314491841D+00 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 7 -0.000049510 -0.000190449 0.000000000 2 1 0.000007611 0.000059028 -0.000053090 3 1 0.000007611 0.000059028 0.000053090 4 1 0.000034287 0.000072393 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190449 RMS 0.000069438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094723 RMS 0.000056804 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44655 R2 0.00000 0.44655 R3 0.00000 0.00000 0.44642 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00789 ITU= 0 Eigenvalues --- 0.06652 0.16000 0.16000 0.44642 0.44655 Eigenvalues --- 0.44655 RFO step: Lambda=-2.49962436D-07 EMin= 6.65210862D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046567 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 9.69D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92378 0.00002 0.00000 0.00005 0.00005 1.92383 R2 1.92378 0.00002 0.00000 0.00005 0.00005 1.92383 R3 1.92394 -0.00006 0.00000 -0.00014 -0.00014 1.92381 A1 1.84439 0.00004 0.00000 0.00084 0.00084 1.84522 A2 1.84467 0.00006 0.00000 0.00059 0.00059 1.84526 A3 1.84467 0.00006 0.00000 0.00059 0.00059 1.84526 D1 1.95028 0.00009 0.00000 0.00142 0.00142 1.95170 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.250846D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.6756 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.6917 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 105.6917 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 111.7426 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119497 0.000000 2 1 0 0.468491 -0.278863 -0.811289 3 1 0 0.468491 -0.278863 0.811289 4 1 0 -0.936983 -0.278754 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018020 0.000000 3 H 1.018020 1.622578 0.000000 4 H 1.018107 1.622821 1.622821 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 0.119497 0.000000 2 1 0 -0.468491 -0.278863 0.811289 3 1 0 -0.468491 -0.278863 -0.811289 4 1 0 0.936983 -0.278755 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6191004 293.5288500 190.4295210 1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|6-31G(d,p)|H3N1|MS408|05-Dec-2012|0||# opt rb3lyp/6-31g(d,p) geom=connectivity||nh3 opt||0,1|N,0.,0.119497,0 .|H,0.468491,-0.278863,-0.811289|H,0.468491,-0.278863,0.811289|H,-0.93 6983,-0.278754,0.||Version=EM64W-G09RevC.01|State=1-A'|HF=-56.5577684| RMSD=3.539e-010|RMSF=6.944e-005|Dipole=-0.0000077,-0.7275311,0.|Quadru pole=0.6344458,-1.2681592,0.6337134,-0.000205,0.,0.|PG=CS [SG(H1N1),X( H2)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 14:32:28 2012.