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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=\\ic.ac.uk\homes\alf10\3rdyearlab\NH3\NH3_ALF_II.chk -------------------------------------------- # opt hf/6-31g(d,p) nosymm geom=connectivity -------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- NH3 --- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.41616 -0.3443 0.00006 H -0.05255 -1.27656 -0.00007 H -0.05254 0.12194 0.80735 H -0.05252 0.12185 -0.80734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0007 estimate D2E/DX2 ! ! R3 R(1,4) 1.0007 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5867 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5675 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.5676 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -115.6369 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.416159 -0.344297 0.000061 2 1 0 -0.052553 -1.276557 -0.000072 3 1 0 -0.052536 0.121941 0.807351 4 1 0 -0.052522 0.121851 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000659 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000711 1.614691 1.614691 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.6873014 307.6241674 192.3204106 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883633843 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 205 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= 205 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. Symmetry not used in FoFCou. 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=949573. SCF Done: E(RHF) = -56.1955445443 A.U. after 10 cycles Convg = 0.2452D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435674 -0.028904 -0.028922 3 H 0.358078 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken atomic charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 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): = 34.2637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= 0.0001 Z= -0.0002 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9506 YY= -6.0274 ZZ= -6.0278 XY= -0.6329 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6153 YY= 1.3079 ZZ= 1.3075 XY= -0.6329 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3331 YYY= 5.3471 ZZZ= -0.0008 XYY= 2.9839 XXY= 3.4258 XXZ= -0.0004 XZZ= 2.7661 YZZ= 2.9536 YYZ= -0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.8221 YYYY= -12.2218 ZZZZ= -9.1450 XXXY= -3.5576 XXXZ= 0.0006 YYYX= -2.9872 YYYZ= 0.0007 ZZZX= 0.0004 ZZZY= 0.0004 XXYY= -5.5010 XXZZ= -4.3215 YYZZ= -4.3674 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.8971 N-N= 1.208836338429D+01 E-N=-1.559889584213D+02 KE= 5.610845460982D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000156646 0.000038395 -0.000067717 2 1 0.000062201 -0.000189592 0.000024872 3 1 0.000062479 0.000073606 0.000177082 4 1 0.000031966 0.000077590 -0.000134237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189592 RMS 0.000106760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199862 RMS 0.000124220 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 0.47573 R2 0.00000 0.47573 R3 0.00000 0.00000 0.47564 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 0.01019 ITU= 0 Eigenvalues --- 0.06258 0.16000 0.16000 0.47564 0.47573 Eigenvalues --- 0.47573 RFO step: Lambda=-2.46337172D-07 EMin= 6.25787448D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032809 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.00020 0.00000 0.00042 0.00042 1.89139 R2 1.89097 0.00020 0.00000 0.00042 0.00042 1.89139 R3 1.89107 0.00016 0.00000 0.00033 0.00033 1.89140 A1 1.87774 -0.00002 0.00000 -0.00007 -0.00007 1.87767 A2 1.87741 0.00004 0.00000 0.00029 0.00029 1.87770 A3 1.87741 0.00004 0.00000 0.00029 0.00029 1.87770 D1 -2.01825 -0.00001 0.00000 -0.00021 -0.00021 -2.01846 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.231704D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0007 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0007 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 107.5867 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5675 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5676 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.416159 -0.344297 0.000061 2 1 0 -0.052553 -1.276557 -0.000072 3 1 0 -0.052536 0.121941 0.807351 4 1 0 -0.052522 0.121851 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000659 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000711 1.614691 1.614691 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.6873014 307.6241674 192.3204106 1|1|UNPC-CHWS-269|FOpt|RHF|6-31G(d,p)|H3N1|ALF10|22-Feb-2013|0||# opt hf/6-31g(d,p) nosymm geom=connectivity||NH3||0,1|N,-0.416159,-0.344297 ,0.000061|H,-0.052553,-1.276557,-0.000072|H,-0.052536,0.121941,0.80735 1|H,-0.052522,0.121851,-0.80734||Version=EM64W-G09RevC.01|HF=-56.19554 45|RMSD=2.452e-009|RMSF=1.068e-004|Dipole=0.7233373,0.0000308,-0.00006 93|Quadrupole=-1.9444274,0.9723677,0.9720597,-0.4705632,0.0000295,0.00 0348|PG=C01 [X(H3N1)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:57:34 2013.