Entering Link 1 = C:\G09W\l1.exe PID= 2904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 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 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_FR EQ_DFT.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31+g(d,p) geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/7=10,14=-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=111,11=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=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------- NH3FREQ ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.10838 H 0. 0.9494 -0.25288 H -0.8222 -0.4747 -0.25288 H 0.8222 -0.4747 -0.25288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0158 estimate D2E/DX2 ! ! R2 R(1,3) 1.0158 estimate D2E/DX2 ! ! R3 R(1,4) 1.0158 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.0763 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.0763 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.0762 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -116.7353 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 0.000000 0.108378 2 1 0 0.000000 0.949400 -0.252882 3 1 0 -0.822204 -0.474700 -0.252882 4 1 0 0.822204 -0.474700 -0.252882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015810 0.000000 3 H 1.015809 1.644409 0.000000 4 H 1.015809 1.644409 1.644408 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.108378 2 1 0 0.000000 0.949400 -0.252882 3 1 0 -0.822205 -0.474700 -0.252882 4 1 0 0.822205 -0.474700 -0.252882 --------------------------------------------------------------------- Rotational constants (GHZ): 299.5475135 299.5475135 185.4438108 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 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. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9051796423 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. 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=1152194. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5669852616 A.U. after 10 cycles Convg = 0.1641D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32499 -0.85777 -0.46918 -0.46918 -0.26823 Alpha virt. eigenvalues -- 0.01612 0.08950 0.08950 0.11852 0.19551 Alpha virt. eigenvalues -- 0.19551 0.25209 0.82837 0.82837 0.87924 Alpha virt. eigenvalues -- 0.91398 0.91398 1.06009 1.12450 1.41150 Alpha virt. eigenvalues -- 1.41150 1.85269 2.06796 2.24053 2.24053 Alpha virt. eigenvalues -- 2.39002 2.39002 2.75891 2.95666 2.95666 Alpha virt. eigenvalues -- 3.26525 3.40564 3.40564 3.96330 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819291 0.353742 0.353742 0.353742 2 H 0.353742 0.416434 -0.031841 -0.031841 3 H 0.353742 -0.031841 0.416434 -0.031841 4 H 0.353742 -0.031841 -0.031841 0.416434 Mulliken atomic charges: 1 1 N -0.880516 2 H 0.293505 3 H 0.293505 4 H 0.293505 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): = 27.3328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7663 Tot= 1.7663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3093 YY= -6.3093 ZZ= -9.8404 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1770 YY= 1.1770 ZZ= -2.3541 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9218 ZZZ= -1.7779 XYY= 0.0000 XXY= -0.9218 XXZ= -0.8998 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8998 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7121 YYYY= -10.7121 ZZZZ= -15.1585 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3280 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5707 XXZZ= -4.3984 YYZZ= -4.3984 XXYZ= 0.3280 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190517964235D+01 E-N=-1.554884041540D+02 KE= 5.598276039557D+01 Symmetry A' KE= 5.333689372899D+01 Symmetry A" KE= 2.645866666573D+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 0.000000000 0.000000000 -0.000110910 2 1 0.000000000 -0.000020587 0.000036970 3 1 0.000017829 0.000010293 0.000036970 4 1 -0.000017829 0.000010293 0.000036970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110910 RMS 0.000038376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037815 RMS 0.000030192 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 0.45013 R2 0.00000 0.45013 R3 0.00000 0.00000 0.45013 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 0.00819 ITU= 0 Eigenvalues --- 0.05967 0.16000 0.16000 0.45013 0.45013 Eigenvalues --- 0.45013 RFO step: Lambda=-4.99404572D-08 EMin= 5.96731369D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018658 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.08D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91960 -0.00003 0.00000 -0.00007 -0.00007 1.91953 R2 1.91960 -0.00003 0.00000 -0.00007 -0.00007 1.91953 R3 1.91960 -0.00003 0.00000 -0.00007 -0.00007 1.91953 A1 1.88629 0.00001 0.00000 0.00027 0.00029 1.88657 A2 1.88629 0.00003 0.00000 0.00029 0.00029 1.88657 A3 1.88629 0.00003 0.00000 0.00029 0.00029 1.88657 D1 -2.03742 -0.00004 0.00000 -0.00063 -0.00064 -2.03806 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000030 0.000010 NO Maximum Displacement 0.000388 0.000060 NO RMS Displacement 0.000185 0.000040 NO Predicted change in Energy=-2.495072D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.108173 2 1 0 0.000000 0.949461 -0.252814 3 1 0 -0.822258 -0.474731 -0.252814 4 1 0 0.822258 -0.474731 -0.252814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015770 0.000000 3 H 1.015770 1.644515 0.000000 4 H 1.015770 1.644515 1.644515 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.108296 2 1 0 0.000000 0.949461 -0.252691 3 1 0 -0.822258 -0.474731 -0.252691 4 1 0 0.822258 -0.474731 -0.252691 --------------------------------------------------------------------- Rotational constants (GHZ): 299.6032914 299.6032914 185.4198068 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 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. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9055442859 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Initial guess read from the read-write file. 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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=1152194. SCF Done: E(RB3LYP) = -56.5669852975 A.U. after 5 cycles Convg = 0.2396D-08 -V/T = 2.0104 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 0.000000000 0.000000000 -0.000049564 2 1 0.000000000 -0.000010675 0.000016521 3 1 0.000009245 0.000005338 0.000016521 4 1 -0.000009245 0.000005338 0.000016521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049564 RMS 0.000017362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016184 RMS 0.000013863 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.60D-08 DEPred=-2.50D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.20D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43718 R2 -0.01296 0.43718 R3 -0.01296 -0.01296 0.43718 A1 0.02896 0.02896 0.02896 0.11861 A2 0.02074 0.02074 0.02074 -0.03988 0.12861 A3 0.02074 0.02074 0.02074 -0.03988 -0.03139 D1 0.00916 0.00916 0.00916 0.00245 -0.00830 A3 D1 A3 0.12861 D1 -0.00830 0.02424 ITU= 0 0 Eigenvalues --- 0.03763 0.15477 0.16000 0.41418 0.45013 Eigenvalues --- 0.45013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.77522 -0.77522 Iteration 1 RMS(Cart)= 0.00013994 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.59D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91953 -0.00002 -0.00006 -0.00001 -0.00006 1.91946 R2 1.91953 -0.00002 -0.00006 -0.00001 -0.00006 1.91946 R3 1.91953 -0.00002 -0.00006 -0.00001 -0.00006 1.91946 A1 1.88657 0.00000 0.00022 0.00000 0.00022 1.88679 A2 1.88657 0.00001 0.00022 0.00000 0.00022 1.88679 A3 1.88657 0.00001 0.00022 0.00000 0.00022 1.88679 D1 -2.03806 -0.00002 -0.00050 0.00001 -0.00049 -2.03854 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000297 0.000060 NO RMS Displacement 0.000140 0.000040 NO Predicted change in Energy=-8.510548D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.108016 2 1 0 0.000000 0.949504 -0.252762 3 1 0 -0.822295 -0.474752 -0.252762 4 1 0 0.822295 -0.474752 -0.252762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015736 0.000000 3 H 1.015736 1.644590 0.000000 4 H 1.015736 1.644590 1.644590 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.108233 2 1 0 0.000000 0.949504 -0.252544 3 1 0 -0.822295 -0.474752 -0.252544 4 1 0 0.822295 -0.474752 -0.252544 --------------------------------------------------------------------- Rotational constants (GHZ): 299.6482122 299.6482122 185.4030787 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 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. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9058708531 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Initial guess read from the read-write file. 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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=1152194. SCF Done: E(RB3LYP) = -56.5669853060 A.U. after 5 cycles Convg = 0.2383D-08 -V/T = 2.0104 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 0.000000000 0.000000000 0.000000152 2 1 0.000000000 0.000000325 -0.000000051 3 1 -0.000000281 -0.000000162 -0.000000051 4 1 0.000000281 -0.000000162 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000325 RMS 0.000000170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000322 RMS 0.000000217 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.52D-09 DEPred=-8.51D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.27D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43778 R2 -0.01235 0.43778 R3 -0.01235 -0.01235 0.43778 A1 0.02836 0.02836 0.02836 0.11877 A2 0.02032 0.02032 0.02032 -0.03938 0.12887 A3 0.02032 0.02032 0.02032 -0.03938 -0.03113 D1 0.00896 0.00896 0.00896 0.00192 -0.00803 A3 D1 A3 0.12887 D1 -0.00803 0.02310 ITU= 0 0 0 Eigenvalues --- 0.03745 0.15466 0.16000 0.41587 0.45013 Eigenvalues --- 0.45013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F DIIS coefs: 1.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91946 0.00000 0.00000 0.00000 0.00000 1.91946 R2 1.91946 0.00000 0.00000 0.00000 0.00000 1.91946 R3 1.91946 0.00000 0.00000 0.00000 0.00000 1.91946 A1 1.88679 0.00000 0.00000 0.00000 0.00000 1.88679 A2 1.88679 0.00000 0.00000 0.00000 0.00000 1.88679 A3 1.88679 0.00000 0.00000 0.00000 0.00000 1.88679 D1 -2.03854 0.00000 0.00000 0.00000 0.00000 -2.03855 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-4.808975D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0157 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0157 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1051 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1051 -DE/DX = 0.0 ! ! A3 A(3,1,4) 108.1051 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -116.8 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.108016 2 1 0 0.000000 0.949504 -0.252762 3 1 0 -0.822295 -0.474752 -0.252762 4 1 0 0.822295 -0.474752 -0.252762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015736 0.000000 3 H 1.015736 1.644590 0.000000 4 H 1.015736 1.644590 1.644590 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.108233 2 1 0 0.000000 0.949504 -0.252544 3 1 0 -0.822295 -0.474752 -0.252544 4 1 0 0.822295 -0.474752 -0.252544 --------------------------------------------------------------------- Rotational constants (GHZ): 299.6482122 299.6482122 185.4030787 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32495 -0.85775 -0.46923 -0.46923 -0.26816 Alpha virt. eigenvalues -- 0.01615 0.08948 0.08948 0.11852 0.19557 Alpha virt. eigenvalues -- 0.19557 0.25202 0.82835 0.82835 0.87922 Alpha virt. eigenvalues -- 0.91409 0.91409 1.05992 1.12434 1.41159 Alpha virt. eigenvalues -- 1.41159 1.85317 2.06783 2.24028 2.24028 Alpha virt. eigenvalues -- 2.39055 2.39055 2.75829 2.95696 2.95696 Alpha virt. eigenvalues -- 3.26549 3.40561 3.40561 3.96343 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819228 0.353789 0.353789 0.353789 2 H 0.353789 0.416316 -0.031818 -0.031818 3 H 0.353789 -0.031818 0.416316 -0.031818 4 H 0.353789 -0.031818 -0.031818 0.416316 Mulliken atomic charges: 1 1 N -0.880594 2 H 0.293531 3 H 0.293531 4 H 0.293531 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): = 27.3316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7644 Tot= 1.7644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3080 YY= -6.3080 ZZ= -9.8418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1779 YY= 1.1779 ZZ= -2.3559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9225 ZZZ= -1.7757 XYY= 0.0000 XXY= -0.9225 XXZ= -0.8990 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8990 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7104 YYYY= -10.7104 ZZZZ= -15.1586 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3277 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5701 XXZZ= -4.3989 YYZZ= -4.3989 XXYZ= 0.3277 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190587085312D+01 E-N=-1.554899039328D+02 KE= 5.598289369829D+01 Symmetry A' KE= 5.333693815711D+01 Symmetry A" KE= 2.645955541174D+00 1|1|UNPC-CHWS-266|FOpt|RB3LYP|6-31+G(d,p)|H3N1|LL4010|19-Nov-2012|0||# opt=tight freq b3lyp/6-31+g(d,p) geom=connectivity integral=grid=ultr afine||NH3FREQ||0,1|N,0.,0.,0.1080157858|H,0.0000002592,0.9495042835,- 0.2527616852|H,-0.8222949601,-0.4747519173,-0.2527616852|H,0.822294700 9,-0.4747523662,-0.2527616852||Version=EM64W-G09RevC.01|State=1-A1|HF= -56.5669853|RMSD=2.383e-009|RMSF=1.702e-007|Dipole=0.,0.,-0.6941862|Qu adrupole=0.8757648,0.8757648,-1.7515296,0.,0.,0.|PG=C03V [C3(N1),3SGV( H1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY 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 Nov 19 19:30:37 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre q ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_FREQ_DFT.chk ------- NH3FREQ ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.1080157858 H,0,0.0000002592,0.9495042835,-0.2527616852 H,0,-0.8222949601,-0.4747519173,-0.2527616852 H,0,0.8222947009,-0.4747523662,-0.2527616852 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0157 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0157 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0157 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1051 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1051 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 108.1051 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -116.8 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 7 0 0.000000 0.000000 0.108016 2 1 0 0.000000 0.949504 -0.252762 3 1 0 -0.822295 -0.474752 -0.252762 4 1 0 0.822295 -0.474752 -0.252762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015736 0.000000 3 H 1.015736 1.644590 0.000000 4 H 1.015736 1.644590 1.644590 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.108233 2 1 0 0.000000 0.949504 -0.252544 3 1 0 -0.822295 -0.474752 -0.252544 4 1 0 0.822295 -0.474752 -0.252544 --------------------------------------------------------------------- Rotational constants (GHZ): 299.6482122 299.6482122 185.4030787 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 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. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9058708531 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_FREQ_DFT.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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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=1152194. SCF Done: E(RB3LYP) = -56.5669853060 A.U. after 1 cycles Convg = 0.7138D-09 -V/T = 2.0104 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 34 NOA= 5 NOB= 5 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 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 canonical form, NReq=999170. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.61D-15 1.11D-08 XBig12= 7.82D+00 2.41D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.61D-15 1.11D-08 XBig12= 5.76D-01 3.87D-01. 9 vectors produced by pass 2 Test12= 1.61D-15 1.11D-08 XBig12= 5.82D-03 2.64D-02. 9 vectors produced by pass 3 Test12= 1.61D-15 1.11D-08 XBig12= 1.54D-05 1.87D-03. 9 vectors produced by pass 4 Test12= 1.61D-15 1.11D-08 XBig12= 9.02D-09 2.88D-05. 4 vectors produced by pass 5 Test12= 1.61D-15 1.11D-08 XBig12= 3.45D-12 6.29D-07. 2 vectors produced by pass 6 Test12= 1.61D-15 1.11D-08 XBig12= 2.23D-15 2.44D-08. Inverted reduced A of dimension 51 with in-core refinement. Isotropic polarizability for W= 0.000000 10.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32495 -0.85775 -0.46923 -0.46923 -0.26816 Alpha virt. eigenvalues -- 0.01615 0.08948 0.08948 0.11852 0.19557 Alpha virt. eigenvalues -- 0.19557 0.25202 0.82835 0.82835 0.87922 Alpha virt. eigenvalues -- 0.91409 0.91409 1.05992 1.12434 1.41159 Alpha virt. eigenvalues -- 1.41159 1.85317 2.06783 2.24028 2.24028 Alpha virt. eigenvalues -- 2.39055 2.39055 2.75829 2.95696 2.95696 Alpha virt. eigenvalues -- 3.26549 3.40561 3.40561 3.96343 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819228 0.353789 0.353789 0.353789 2 H 0.353789 0.416316 -0.031818 -0.031818 3 H 0.353789 -0.031818 0.416316 -0.031818 4 H 0.353789 -0.031818 -0.031818 0.416316 Mulliken atomic charges: 1 1 N -0.880594 2 H 0.293531 3 H 0.293531 4 H 0.293531 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 APT atomic charges: 1 1 N -0.521155 2 H 0.173719 3 H 0.173718 4 H 0.173718 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000001 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 27.3316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7644 Tot= 1.7644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3080 YY= -6.3080 ZZ= -9.8418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1779 YY= 1.1779 ZZ= -2.3559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9225 ZZZ= -1.7757 XYY= 0.0000 XXY= -0.9225 XXZ= -0.8990 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8990 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7104 YYYY= -10.7104 ZZZZ= -15.1586 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3277 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5701 XXZZ= -4.3989 YYZZ= -4.3989 XXYZ= 0.3277 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190587085312D+01 E-N=-1.554899036275D+02 KE= 5.598289356319D+01 Symmetry A' KE= 5.333693805734D+01 Symmetry A" KE= 2.645955505851D+00 Exact polarizability: 10.231 0.000 10.231 0.000 0.000 12.359 Approx polarizability: 12.438 0.000 12.438 0.000 0.000 13.070 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 --- -7.4398 -0.2086 -0.1379 -0.0016 1.6522 1.6853 Low frequencies --- 998.5929 1673.3999 1673.4000 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 2 3 A1 E E Frequencies -- 998.5929 1673.3999 1673.4000 Red. masses -- 1.1840 1.0684 1.0684 Frc consts -- 0.6957 1.7627 1.7627 IR Inten -- 240.8675 28.6821 28.6818 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.07 0.00 -0.07 0.00 0.00 2 1 0.00 -0.19 -0.54 0.00 0.13 0.24 0.77 0.00 0.00 3 1 0.17 0.10 -0.54 0.39 -0.54 -0.12 0.09 -0.39 0.21 4 1 -0.17 0.10 -0.54 -0.39 -0.54 -0.12 0.09 0.39 -0.21 4 5 6 A1 E E Frequencies -- 3485.4520 3628.6079 3628.6079 Red. masses -- 1.0242 1.0913 1.0913 Frc consts -- 7.3307 8.4658 8.4658 IR Inten -- 2.6397 3.9106 3.9106 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.16 0.02 0.00 0.00 0.00 -0.76 0.28 3 1 -0.48 -0.28 -0.16 -0.57 -0.34 -0.24 -0.34 -0.18 -0.14 4 1 0.48 -0.28 -0.16 -0.57 0.34 0.24 0.34 -0.18 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.02287 6.02287 9.73415 X -0.64339 0.76554 0.00000 Y 0.76554 0.64339 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.38083 14.38083 8.89793 Rotational constants (GHZ): 299.64821 299.64821 185.40308 Zero-point vibrational energy 90246.6 (Joules/Mol) 21.56947 (Kcal/Mol) Vibrational temperatures: 1436.75 2407.65 2407.65 5014.78 5220.75 (Kelvin) 5220.75 Zero-point correction= 0.034373 (Hartree/Particle) Thermal correction to Energy= 0.037247 Thermal correction to Enthalpy= 0.038192 Thermal correction to Gibbs Free Energy= 0.016338 Sum of electronic and zero-point Energies= -56.532612 Sum of electronic and thermal Energies= -56.529738 Sum of electronic and thermal Enthalpies= -56.528794 Sum of electronic and thermal Free Energies= -56.550647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.373 6.421 45.995 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.449 Vibrational 21.596 0.460 0.105 Q Log10(Q) Ln(Q) Total Bot 0.305566D-07 -7.514895 -17.303685 Total V=0 0.197522D+09 8.295614 19.101358 Vib (Bot) 0.156057D-15 -15.806717 -36.396312 Vib (V=0) 0.100877D+01 0.003792 0.008731 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.709051D+02 1.850677 4.261342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000148 2 1 0.000000000 0.000000323 -0.000000049 3 1 -0.000000280 -0.000000161 -0.000000049 4 1 0.000000280 -0.000000161 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000323 RMS 0.000000169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000319 RMS 0.000000216 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 R2 R3 A1 A2 R1 0.45809 R2 -0.00261 0.45809 R3 -0.00261 -0.00261 0.45809 A1 0.00743 0.00743 -0.00845 0.05578 A2 0.01840 -0.00301 0.02089 -0.04357 0.12738 A3 -0.00301 0.01840 0.02089 -0.04357 -0.02351 D1 -0.01694 -0.01694 -0.01225 -0.01943 -0.00385 A3 D1 A3 0.12738 D1 -0.00385 0.02700 ITU= 0 Eigenvalues --- 0.03745 0.14371 0.14942 0.45683 0.46217 Eigenvalues --- 0.46221 Angle between quadratic step and forces= 51.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.94D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91946 0.00000 0.00000 0.00000 0.00000 1.91946 R2 1.91946 0.00000 0.00000 0.00000 0.00000 1.91946 R3 1.91946 0.00000 0.00000 0.00000 0.00000 1.91946 A1 1.88679 0.00000 0.00000 0.00000 0.00000 1.88679 A2 1.88679 0.00000 0.00000 0.00000 0.00000 1.88679 A3 1.88679 0.00000 0.00000 0.00000 0.00000 1.88679 D1 -2.03854 0.00000 0.00000 0.00000 0.00000 -2.03855 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-4.333695D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0157 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0157 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1051 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1051 -DE/DX = 0.0 ! ! A3 A(3,1,4) 108.1051 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -116.8 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RB3LYP|6-31+G(d,p)|H3N1|LL4010|19-Nov-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq ||NH3FREQ||0,1|N,0.,0.,0.1080157858|H,0.0000002592,0.9495042835,-0.252 7616852|H,-0.8222949601,-0.4747519173,-0.2527616852|H,0.8222947009,-0. 4747523662,-0.2527616852||Version=EM64W-G09RevC.01|State=1-A1|HF=-56.5 669853|RMSD=7.138e-010|RMSF=1.689e-007|ZeroPoint=0.0343731|Thermal=0.0 372475|Dipole=0.,0.,-0.6941862|DipoleDeriv=-0.4220753,0.,0.,0.,-0.4220 767,-0.0000004,0.,0.0000019,-0.7193118,0.192078,0.,0.,0.,0.0893064,0.1 183577,0.,0.1510035,0.2397731,0.1149989,-0.0445022,-0.1025011,-0.04450 15,0.1663852,-0.0591787,-0.1307737,-0.0755022,0.2397712,0.114999,0.044 5022,0.102501,0.0445016,0.1663851,-0.0591788,0.1307736,-0.0755023,0.23 97712|Polar=10.2306385,0.,10.2306496,0.,0.0000521,12.3588223|PG=C03V [ C3(N1),3SGV(H1)]|NImag=0||0.66563641,0.,0.66563655,0.,-0.00000003,0.19 554975,-0.06250457,-0.00000009,0.00000003,0.05941817,-0.00000009,-0.38 125327,0.11411374,0.00000010,0.41262123,0.00000005,0.16861096,-0.06518 332,-0.00000004,-0.13461167,0.06443834,-0.30156609,-0.13802213,-0.0988 2542,0.00154320,0.00357698,-0.00201973,0.32432055,-0.13802216,-0.14219 161,-0.05705684,-0.03341535,-0.01568397,-0.01699965,0.15294136,0.14771 885,-0.14602142,-0.08430543,-0.06518327,0.01371227,0.01024896,0.000372 49,0.11657714,0.06730580,0.06443834,-0.30156593,0.13802221,0.09882539, 0.00154321,-0.00357699,0.00201972,-0.02429758,0.01849617,0.01573200,0. 32432038,0.13802225,-0.14219176,-0.05705689,0.03341534,-0.01568399,-0. 01699965,-0.01849615,0.01015680,0.00675069,-0.15294146,0.14771902,0.14 602137,-0.08430551,-0.06518327,-0.01371227,0.01024896,0.00037249,-0.01 573199,0.00675070,0.00037249,-0.11657711,0.06730587,0.06443834||0.,0., -0.00000015,0.,-0.00000032,0.00000005,0.00000028,0.00000016,0.00000005 ,-0.00000028,0.00000016,0.00000005|||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' 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 Mon Nov 19 19:30:48 2012.