Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15904. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 02-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NI3_MIXED_freqtest.chk Default route: MaxDisk=10GB -------------------------------------- # freq rb3lyp geom=connectivity genchk -------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; 1/10=4,30=1/3; 99//99; ---------------- NH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64823 I 0. 2.0761 -0.02854 I -1.79796 -1.03805 -0.02854 I 1.79796 -1.03805 -0.02854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183625 0.000000 3 I 2.183625 3.595918 0.000000 4 I 2.183625 3.595918 3.595918 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] 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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113678 0.6113678 0.3079887 Standard basis: STO-3G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 86 basis functions, 276 primitive gaussians, 92 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1509.8450876887 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 86 RedAO= T EigKep= 2.31D-01 NBF= 50 36 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 50 36 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.88D-01 ExpMax= 6.04D+03 ExpMxC= 6.04D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10558936. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -20612.4968966 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0002 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 86 NOA= 83 NOB= 83 NVA= 3 NVB= 3 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=10515276. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.77D-15 1.11D-08 XBig12= 1.29D+02 6.43D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.77D-15 1.11D-08 XBig12= 1.59D+01 1.70D+00. 9 vectors produced by pass 2 Test12= 2.77D-15 1.11D-08 XBig12= 1.42D-01 2.80D-01. 9 vectors produced by pass 3 Test12= 2.77D-15 1.11D-08 XBig12= 2.71D-04 5.11D-03. 9 vectors produced by pass 4 Test12= 2.77D-15 1.11D-08 XBig12= 7.35D-08 1.02D-04. 4 vectors produced by pass 5 Test12= 2.77D-15 1.11D-08 XBig12= 7.03D-11 3.25D-06. 1 vectors produced by pass 6 Test12= 2.77D-15 1.11D-08 XBig12= 8.00D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 46.88 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 (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- ******************************-172.48143-172.48143 Alpha occ. eigenvalues -- -172.48130-164.65874-164.65874-164.65873-164.65694 Alpha occ. eigenvalues -- -164.65694-164.65694-164.65691-164.65690-164.65690 Alpha occ. eigenvalues -- -33.43524 -33.43524 -33.43474 -30.73903 -30.73903 Alpha occ. eigenvalues -- -30.73886 -30.73263 -30.73263 -30.73259 -30.73256 Alpha occ. eigenvalues -- -30.73242 -30.73242 -22.07140 -22.07139 -22.07139 Alpha occ. eigenvalues -- -22.06997 -22.06997 -22.06997 -22.06988 -22.06988 Alpha occ. eigenvalues -- -22.06988 -22.06553 -22.06553 -22.06553 -22.06553 Alpha occ. eigenvalues -- -22.06553 -22.06553 -14.19398 -5.72091 -5.72091 Alpha occ. eigenvalues -- -5.72091 -4.49461 -4.49461 -4.49454 -4.47319 Alpha occ. eigenvalues -- -4.47319 -4.47317 -4.47292 -4.47288 -4.47288 Alpha occ. eigenvalues -- -1.60860 -1.60777 -1.60777 -1.60199 -1.60194 Alpha occ. eigenvalues -- -1.60194 -1.60173 -1.60173 -1.60168 -1.58590 Alpha occ. eigenvalues -- -1.58590 -1.58590 -1.58589 -1.58589 -1.58589 Alpha occ. eigenvalues -- -0.81758 -0.52172 -0.52172 -0.45238 -0.32824 Alpha occ. eigenvalues -- -0.32824 -0.28370 -0.21263 -0.21263 -0.19120 Alpha occ. eigenvalues -- -0.19120 -0.17882 -0.16230 Alpha virt. eigenvalues -- -0.06229 0.04703 0.04703 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.868397 0.131858 0.131858 0.131858 2 I 0.131858 52.809027 -0.014438 -0.014438 3 I 0.131858 -0.014438 52.809027 -0.014438 4 I 0.131858 -0.014438 -0.014438 52.809027 Mulliken charges: 1 1 N -0.263972 2 I 0.087991 3 I 0.087991 4 I 0.087991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.263972 2 I 0.087991 3 I 0.087991 4 I 0.087991 APT charges: 1 1 N 0.817683 2 I -0.272589 3 I -0.272568 4 I -0.272568 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.817683 2 I -0.272589 3 I -0.272568 4 I -0.272568 Electronic spatial extent (au): = 2645.9791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4905 Tot= 0.4905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5907 YY= -83.5907 ZZ= -85.2543 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5545 YY= 0.5545 ZZ= -1.1091 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.7742 ZZZ= -3.3949 XYY= 0.0000 XXY= -6.7742 XXZ= -3.0354 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0354 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.2400 YYYY= -1066.2400 ZZZZ= -99.9863 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -5.3307 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -355.4133 XXZZ= -201.5975 YYZZ= -201.5975 XXYZ= 5.3307 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.509845087689D+03 E-N=-5.201919516304D+04 KE= 2.060860933738D+04 Symmetry A' KE= 1.263792281347D+04 Symmetry A" KE= 7.970686523916D+03 Exact polarizability: 66.362 0.000 66.360 0.000 0.000 7.922 Approx polarizability: 111.731 0.000 111.731 0.000 0.000 19.086 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -33.7352 -33.7288 -14.9200 -0.0322 -0.0298 -0.0258 Low frequencies --- 106.2926 106.2987 164.4012 Diagonal vibrational polarizability: 6.3493028 6.3461698 0.8797015 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 ?A ?A ?A Frequencies -- 106.2679 106.2741 164.4012 Red. masses -- 110.0705 110.0749 80.6893 Frc consts -- 0.7324 0.7325 1.2849 IR Inten -- 0.0184 0.0186 0.0371 Atom AN X Y Z X Y Z X Y Z 1 7 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 0.00 0.64 2 53 0.55 0.00 0.00 0.00 0.52 0.01 0.00 -0.44 -0.02 3 53 -0.25 -0.46 0.01 0.46 -0.28 0.00 0.38 0.22 -0.02 4 53 -0.25 0.46 -0.01 -0.46 -0.28 0.00 -0.38 0.22 -0.02 4 5 6 A1 E E Frequencies -- 404.1774 618.3318 618.3703 Red. masses -- 15.4689 14.8158 14.8157 Frc consts -- 1.4889 3.3375 3.3379 IR Inten -- 5.1159 89.5833 89.5447 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.99 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.05 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 -0.05 -0.03 -0.04 -0.05 -0.02 -0.02 -0.02 -0.02 -0.01 4 53 0.05 -0.03 -0.04 -0.05 0.02 0.02 0.02 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2951.973162951.973165859.76493 X 0.70711 0.70711 0.00000 Y -0.70711 0.70711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61137 0.61137 0.30799 Zero-point vibrational energy 12069.3 (Joules/Mol) 2.88462 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.90 152.90 236.54 581.52 889.64 (Kelvin) 889.70 Zero-point correction= 0.004597 (Hartree/Particle) Thermal correction to Energy= 0.010099 Thermal correction to Enthalpy= 0.011043 Thermal correction to Gibbs Free Energy= -0.029288 Sum of electronic and zero-point Energies= -20612.492300 Sum of electronic and thermal Energies= -20612.486797 Sum of electronic and thermal Enthalpies= -20612.485853 Sum of electronic and thermal Free Energies= -20612.526185 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.337 15.184 84.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.560 9.222 10.956 Vibration 1 0.605 1.944 3.336 Vibration 2 0.605 1.944 3.336 Vibration 3 0.623 1.886 2.499 Vibration 4 0.769 1.461 0.947 Vibration 5 0.978 0.993 0.419 Vibration 6 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.296258D+14 13.471670 31.019668 Total V=0 0.385577D+16 15.586111 35.888347 Vib (Bot) 0.112727D+00 -0.947970 -2.182782 Vib (Bot) 1 0.192882D+01 0.285291 0.656907 Vib (Bot) 2 0.192870D+01 0.285265 0.656848 Vib (Bot) 3 0.122802D+01 0.089207 0.205406 Vib (Bot) 4 0.439633D+00 -0.356910 -0.821815 Vib (Bot) 5 0.236925D+00 -0.625390 -1.440013 Vib (Bot) 6 0.236900D+00 -0.625434 -1.440115 Vib (V=0) 0.146714D+02 1.166470 2.685897 Vib (V=0) 1 0.249257D+01 0.396648 0.913315 Vib (V=0) 2 0.249246D+01 0.396628 0.913270 Vib (V=0) 3 0.182591D+01 0.261480 0.602079 Vib (V=0) 4 0.116579D+01 0.066621 0.153400 Vib (V=0) 5 0.105329D+01 0.022549 0.051922 Vib (V=0) 6 0.105328D+01 0.022545 0.051912 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852663D+06 5.930778 13.656120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.015274559 2 53 0.000000000 0.006147136 -0.005091520 3 53 -0.005323576 -0.003073568 -0.005091520 4 53 0.005323576 -0.003073568 -0.005091520 ------------------------------------------------------------------- Cartesian Forces: Max 0.015274559 RMS 0.005947301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.19015 Y1 0.00000 0.19017 Z1 0.00000 0.00000 0.07837 X2 -0.01678 0.00000 0.00000 0.01955 Y2 0.00000 -0.10999 0.03221 0.00000 0.14138 Z2 0.00000 0.04260 -0.02612 0.00000 -0.03477 X3 -0.08669 -0.04036 -0.02789 -0.00138 -0.01209 Y3 -0.04036 -0.04009 -0.01611 -0.01270 -0.01570 Z3 -0.03689 -0.02130 -0.02612 0.00378 0.00128 X4 -0.08669 0.04036 0.02789 -0.00138 0.01209 Y4 0.04036 -0.04009 -0.01611 0.01270 -0.01570 Z4 0.03689 -0.02130 -0.02612 -0.00378 0.00128 Z2 X3 Y3 Z3 X4 Z2 0.01459 X3 0.00078 0.11092 Y3 -0.00391 0.05275 0.05001 Z3 0.00576 0.03011 0.01738 0.01459 X4 -0.00078 -0.02285 0.00031 0.00300 0.11092 Y4 -0.00391 -0.00031 0.00577 0.00264 -0.05275 Z4 0.00576 -0.00300 0.00264 0.00576 -0.03011 Y4 Z4 Y4 0.05001 Z4 0.01738 0.01459 ITU= 0 Eigenvalues --- 0.04694 0.04695 0.06204 0.21033 0.28031 Eigenvalues --- 0.28033 Angle between quadratic step and forces= 36.03 degrees. ClnCor: largest displacement from symmetrization is 2.27D-05 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.59D-15 for atom 4. TrRot= 0.000000 0.000000 -0.027834 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22497 0.01527 0.00000 0.17490 0.14707 1.37204 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92327 0.00615 0.00000 -0.00096 -0.00096 3.92231 Z2 -0.05393 -0.00509 0.00000 -0.02119 -0.04902 -0.10295 X3 -3.39765 -0.00532 0.00000 0.00083 0.00083 -3.39682 Y3 -1.96163 -0.00307 0.00000 0.00048 0.00048 -1.96115 Z3 -0.05393 -0.00509 0.00000 -0.02119 -0.04902 -0.10295 X4 3.39765 0.00532 0.00000 -0.00083 -0.00083 3.39682 Y4 -1.96163 -0.00307 0.00000 0.00048 0.00048 -1.96115 Z4 -0.05393 -0.00509 0.00000 -0.02119 -0.04902 -0.10295 Item Value Threshold Converged? Maximum Force 0.015275 0.000450 NO RMS Force 0.005947 0.000300 NO Maximum Displacement 0.147065 0.001800 NO RMS Displacement 0.049024 0.001200 NO Predicted change in Energy=-1.488836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-045|Freq|RB3LYP|STO-3G|I3N1|BD817|02-Ma y-2019|0||# freq rb3lyp geom=connectivity genchk||NH3 Optimisation||0, 1|N,0.,0.,0.648227|I,-0.0000000976,2.076104,-0.028538|I,-1.7979587561, -1.0380520845,-0.028538|I,1.7979588537,-1.0380519155,-0.028538||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-20612.4968966|RMSD=8.249e-009|RMSF=5 .947e-003|ZeroPoint=0.0045969|Thermal=0.0100991|Dipole=0.,0.,-0.192990 9|DipoleDeriv=1.0954544,0.,0.,0.,1.0952083,0.0000189,0.,0.000107,0.262 3875,-0.0596825,0.,0.,0.,-0.6706112,0.0892238,0.,0.2709245,-0.0874725, -0.5178825,-0.2645459,-0.0773094,-0.2645488,-0.2123566,-0.0446166,-0.2 347038,-0.135489,-0.087465,-0.5178825,0.2645459,0.0773094,0.2645488,-0 .2123566,-0.0446166,0.2347038,-0.135489,-0.087465|Polar=66.3622518,0., 66.3604508,0.,0.0004172,7.9218255|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0 .19014575,0.,0.19017142,0.,-0.00000090,0.07836536,-0.01678010,0.,0.,0. 01954966,0.,-0.10998995,0.03221482,0.,0.14137745,0.,0.04259932,-0.0261 1957,0.,-0.03476780,0.01459255,-0.08668515,-0.04035986,-0.02789096,-0. 00138224,-0.01209042,0.00078417,0.11092050,-0.04036086,-0.04008665,-0. 01610719,-0.01270225,-0.01569630,-0.00391445,0.05275298,0.05000662,-0. 03688664,-0.02129944,-0.02612123,0.00378210,0.00127811,0.00576351,0.03 010980,0.01738390,0.01459255,-0.08668516,0.04035985,0.02789097,-0.0013 8224,0.01209043,-0.00078417,-0.02285333,0.00030591,0.00299792,0.110920 51,0.04036086,-0.04008665,-0.01610718,0.01270225,-0.01569630,-0.003914 45,-0.00030592,0.00577479,0.00263634,-0.05275298,0.05000661,0.03688665 ,-0.02129943,-0.02612123,-0.00378210,0.00127811,0.00576351,-0.00299792 ,0.00263634,0.00576351,-0.03010980,0.01738390,0.01459256||0.,0.,-0.015 27456,0.,-0.00614714,0.00509152,0.00532358,0.00307357,0.00509152,-0.00 532358,0.00307357,0.00509152|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:03:11 2019.