Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7848. 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 09-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ks4817\Desktop\3rdyearlab\KS_NH3_OPT_631G.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=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; ------------------------- NI3 Optimization 631G sym ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64675 I 1.79854 -1.03839 -0.02847 I -1.79854 -1.03839 -0.02847 I 0. 2.07677 -0.02847 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 0.646751 2 53 0 1.798538 -1.038386 -0.028473 3 53 0 -1.798538 -1.038386 -0.028473 4 53 0 0.000000 2.076773 -0.028473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183784 0.000000 3 I 2.183784 3.597076 0.000000 4 I 2.183784 3.597076 3.597076 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 0.646751 2 53 0 0.000000 2.076773 -0.028473 3 53 0 1.798538 -1.038386 -0.028473 4 53 0 -1.798538 -1.038386 -0.028473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6109979 0.6109979 0.3077904 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2468575800 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 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= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. 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) = -88.8085881926 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88599636D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 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=1137127. 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= 3.73D-15 1.11D-08 XBig12= 2.06D+02 8.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.01D+01 1.79D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.60D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.38D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.52D-10 8.25D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.63D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.65 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47084 -0.87761 -0.70074 -0.70074 -0.63509 Alpha occ. eigenvalues -- -0.42273 -0.42273 -0.37564 -0.30232 -0.30232 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26773 -0.25768 Alpha virt. eigenvalues -- -0.16908 -0.09066 -0.09066 0.34121 0.34672 Alpha virt. eigenvalues -- 0.34672 0.36519 0.36519 0.36902 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44572 0.69016 0.78045 0.78045 Alpha virt. eigenvalues -- 0.99442 1.62993 1.62993 1.67677 1.70549 Alpha virt. eigenvalues -- 1.70549 8.59281 10.07831 10.07831 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536036 0.076110 0.076110 0.076110 2 I 0.076110 6.778176 -0.054538 -0.054538 3 I 0.076110 -0.054538 6.778176 -0.054538 4 I 0.076110 -0.054538 -0.054538 6.778176 Mulliken charges: 1 1 N -0.764367 2 I 0.254789 3 I 0.254789 4 I 0.254789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764367 2 I 0.254789 3 I 0.254789 4 I 0.254789 APT charges: 1 1 N 0.637487 2 I -0.212537 3 I -0.212506 4 I -0.212506 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637487 2 I -0.212537 3 I -0.212506 4 I -0.212506 Electronic spatial extent (au): = 476.3977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3083 Tot= 1.3083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5736 YY= -61.5736 ZZ= -68.4393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2886 YY= 2.2886 ZZ= -4.5771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0302 ZZZ= -7.7598 XYY= 0.0000 XXY= -17.0302 XXZ= -7.7132 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7132 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.9413 YYYY= -804.9413 ZZZZ= -131.5755 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9862 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.3138 XXZZ= -171.5835 YYZZ= -171.5835 XXYZ= 9.9862 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724685757997D+01 E-N=-3.074200640033D+02 KE= 6.374329604462D+01 Symmetry A' KE= 5.774135723874D+01 Symmetry A" KE= 6.001938805873D+00 Exact polarizability: 96.418 0.000 96.419 0.000 -0.001 13.114 Approx polarizability: 154.921 0.000 154.921 0.000 0.000 26.428 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 --- -12.6128 -12.6065 -5.8336 -0.0040 0.0189 0.0683 Low frequencies --- 100.9317 100.9325 147.2778 Diagonal vibrational polarizability: 12.5896580 12.5923055 1.3414061 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 E E A1 Frequencies -- 100.9317 100.9325 147.2778 Red. masses -- 115.8640 115.8646 103.1817 Frc consts -- 0.6954 0.6954 1.3186 IR Inten -- 1.0230 1.0224 0.8963 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 -0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 0.51 0.02 3 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 0.44 -0.26 0.02 4 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 -0.44 -0.26 0.02 4 5 6 A1 E E Frequencies -- 356.0026 466.5280 466.5284 Red. masses -- 14.8484 14.7162 14.7162 Frc consts -- 1.1088 1.8871 1.8871 IR Inten -- 1.0805 79.9651 79.9991 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 4 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -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 -- 2953.760272953.760275863.54016 X -0.08981 0.99596 0.00000 Y 0.99596 0.08981 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) 0.02932 0.02932 0.01477 Rotational constants (GHZ): 0.61100 0.61100 0.30779 Zero-point vibrational energy 9798.6 (Joules/Mol) 2.34193 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.22 145.22 211.90 512.21 671.23 (Kelvin) 671.23 Zero-point correction= 0.003732 (Hartree/Particle) Thermal correction to Energy= 0.009533 Thermal correction to Enthalpy= 0.010477 Thermal correction to Gibbs Free Energy= -0.030453 Sum of electronic and zero-point Energies= -88.804856 Sum of electronic and thermal Energies= -88.799055 Sum of electronic and thermal Enthalpies= -88.798111 Sum of electronic and thermal Free Energies= -88.839041 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.982 15.976 86.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.120 Vibrational 4.205 10.014 12.214 Vibration 1 0.604 1.948 3.436 Vibration 2 0.604 1.948 3.436 Vibration 3 0.617 1.906 2.707 Vibration 4 0.732 1.563 1.140 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.101675D+15 14.007213 32.252801 Total V=0 0.529486D+16 15.723855 36.205514 Vib (Bot) 0.386518D+00 -0.412830 -0.950576 Vib (Bot) 1 0.203296D+01 0.308130 0.709495 Vib (Bot) 2 0.203295D+01 0.308127 0.709488 Vib (Bot) 3 0.137785D+01 0.139202 0.320525 Vib (Bot) 4 0.516223D+00 -0.287163 -0.661217 Vib (Bot) 5 0.362608D+00 -0.440563 -1.014433 Vib (Bot) 6 0.362607D+00 -0.440563 -1.014435 Vib (V=0) 0.201285D+02 1.303812 3.002137 Vib (V=0) 1 0.259355D+01 0.413894 0.953027 Vib (V=0) 2 0.259353D+01 0.413892 0.953021 Vib (V=0) 3 0.196577D+01 0.293532 0.675883 Vib (V=0) 4 0.121867D+01 0.085886 0.197760 Vib (V=0) 5 0.111764D+01 0.048304 0.111223 Vib (V=0) 6 0.111764D+01 0.048303 0.111223 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853454D+06 5.931180 13.657047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000184887 2 53 -0.000035000 0.000020207 -0.000061629 3 53 0.000035000 0.000020207 -0.000061629 4 53 0.000000000 -0.000040414 -0.000061629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184887 RMS 0.000064857 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 0.10910 Y1 0.00000 0.10910 Z1 0.00001 0.00000 0.06319 X2 -0.04668 0.01787 0.01394 0.06916 Y2 0.01787 -0.02604 -0.00805 -0.02912 0.03553 Z2 0.02079 -0.01200 -0.02106 -0.01552 0.00896 X3 -0.04668 -0.01787 -0.01394 -0.02099 -0.00051 Y3 -0.01787 -0.02605 -0.00805 0.00051 0.00500 Z3 -0.02079 -0.01200 -0.02106 0.00228 0.00213 X4 -0.01573 0.00000 0.00000 -0.00149 0.01176 Y4 0.00000 -0.05700 0.01609 0.01075 -0.01449 Z4 0.00000 0.02400 -0.02106 -0.00070 -0.00304 Z2 X3 Y3 Z3 X4 Z2 0.01179 X3 -0.00228 0.06916 Y3 0.00213 0.02912 0.03553 Z3 0.00464 0.01552 0.00896 0.01179 X4 -0.00298 -0.00149 -0.01176 0.00298 0.01872 Y4 0.00091 -0.01075 -0.01449 0.00091 0.00000 Z4 0.00464 0.00070 -0.00304 0.00464 0.00000 Y4 Z4 Y4 0.08598 Z4 -0.01792 0.01179 ITU= 0 Eigenvalues --- 0.04468 0.04468 0.06507 0.13826 0.16987 Eigenvalues --- 0.16987 Angle between quadratic step and forces= 6.61 degrees. ClnCor: largest displacement from symmetrization is 1.61D-07 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 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 1.22218 0.00018 0.00000 0.00266 0.00266 1.22485 X2 3.39874 -0.00003 0.00000 -0.00071 -0.00071 3.39803 Y2 -1.96227 0.00002 0.00000 0.00041 0.00041 -1.96186 Z2 -0.05381 -0.00006 0.00000 -0.00089 -0.00089 -0.05469 X3 -3.39874 0.00003 0.00000 0.00071 0.00071 -3.39803 Y3 -1.96227 0.00002 0.00000 0.00041 0.00041 -1.96186 Z3 -0.05381 -0.00006 0.00000 -0.00089 -0.00089 -0.05469 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 3.92453 -0.00004 0.00000 -0.00082 -0.00082 3.92371 Z4 -0.05381 -0.00006 0.00000 -0.00089 -0.00089 -0.05469 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002664 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-3.780407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-026|Freq|RB3LYP|Gen|I3N1|KS4817|09-May- 2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||NI3 Op timization 631G sym||0,1|N,0.,-0.0000000032,0.64675052|I,1.7985378908, -1.0383863386,-0.02847329|I,-1.7985378908,-1.0383863386,-0.02847329|I, 0.,2.0767726676,-0.02847329||Version=EM64W-G09RevD.01|State=1-A1|HF=-8 8.8085882|RMSD=3.103e-010|RMSF=6.486e-005|ZeroPoint=0.0037321|Thermal= 0.0095332|Dipole=0.,0.,-0.51473|DipoleDeriv=1.0261317,-0.0001003,-0.00 00293,-0.0001003,1.0260159,0.0000169,-0.0001747,0.0001008,-0.1396862,- 0.5502235,0.3605311,0.136009,0.3605311,-0.133918,-0.0785248,0.2681425, -0.1548121,0.0465292,-0.5502049,-0.3605445,-0.1359962,-0.3604694,-0.13 38674,-0.0785195,-0.2680795,-0.1548038,0.0465539,0.0742564,0.0000635,0 .0000018,-0.0000116,-0.7583287,0.1570359,0.0000243,0.3095655,0.0465539 |Polar=96.4185561,-0.0002567,96.4182597,-0.0012126,0.0007001,13.113980 9|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10909520,-0.00000010,0.10909509 ,0.00000623,-0.00000359,0.06319218,-0.04668184,0.01787364,0.01393668,0 .06916141,0.01787364,-0.02604314,-0.00804634,-0.02912483,0.03553095,0. 02078504,-0.01200025,-0.02105966,-0.01551822,0.00895945,0.01178718,-0. 04668229,-0.01787217,-0.01393864,-0.02098732,-0.00050809,-0.00228249,0 .06916141,-0.01787334,-0.02604653,-0.00804615,0.00050809,0.00500363,0. 00212739,0.02912483,0.03553095,-0.02078659,-0.01199933,-0.02106296,0.0 0228249,0.00212739,0.00463624,0.01551822,0.00895945,0.01178718,-0.0157 2721,-0.00000142,-0.00000115,-0.00149411,0.01176250,-0.00298362,-0.001 49411,-0.01176250,0.00298362,0.01871573,-0.00000025,-0.05700161,0.0160 9429,0.01074632,-0.01448958,0.00091300,-0.01074632,-0.01448958,0.00091 300,0.,0.08597663,-0.00000157,0.02400138,-0.02106296,-0.00070113,-0.00 304039,0.00463624,0.00070113,-0.00304039,0.00463624,0.,-0.01791889,0.0 1178718||0.,0.,-0.00018489,0.00003500,-0.00002021,0.00006163,-0.000035 00,-0.00002021,0.00006163,0.,0.00004041,0.00006163|||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 18:43:01 2019.