Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3580. 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. 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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 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 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dk2016\Desktop\2ndYearSummerLab\danielkirrane_ni3_opt4 _freq.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 B3LYP 6-31G optimisation frequency -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64928 I 0. 2.07582 -0.02859 I 1.79771 -1.03791 -0.02859 I -1.79771 -1.03791 -0.02859 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 0.649284 2 53 0 0.000000 2.075819 -0.028585 3 53 0 1.797712 -1.037910 -0.028585 4 53 0 -1.797712 -1.037910 -0.028585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183697 0.000000 3 I 2.183697 3.595424 0.000000 4 I 2.183697 3.595424 3.595424 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 0.649284 2 53 0 0.000000 2.075819 -0.028585 3 53 0 1.797712 -1.037910 -0.028585 4 53 0 -1.797712 -1.037910 -0.028585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115193 0.6115193 0.3080732 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 57.2582076156 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= 8.46D-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) = -88.8085884003 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 0.88846461D-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= 2.05D+02 8.43D+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 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-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= 9.34D-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= 3.54D-10 8.29D-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 68.58 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 -- -14.47093 -0.87776 -0.70075 -0.70075 -0.63513 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37578 -0.30239 -0.30239 Alpha occ. eigenvalues -- -0.28093 -0.28093 -0.26768 -0.25784 Alpha virt. eigenvalues -- -0.16900 -0.09072 -0.09072 0.34123 0.34663 Alpha virt. eigenvalues -- 0.34663 0.36522 0.36522 0.36921 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44567 0.69022 0.78022 0.78022 Alpha virt. eigenvalues -- 0.99456 1.62980 1.62980 1.67651 1.70553 Alpha virt. eigenvalues -- 1.70553 8.59176 10.08070 10.08070 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535599 0.076282 0.076282 0.076282 2 I 0.076282 6.778541 -0.054819 -0.054819 3 I 0.076282 -0.054819 6.778541 -0.054819 4 I 0.076282 -0.054819 -0.054819 6.778541 Mulliken charges: 1 1 N -0.764447 2 I 0.254816 3 I 0.254816 4 I 0.254816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764447 2 I 0.254816 3 I 0.254816 4 I 0.254816 APT charges: 1 1 N 0.635803 2 I -0.211976 3 I -0.211945 4 I -0.211945 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.635803 2 I -0.211976 3 I -0.211945 4 I -0.211945 Electronic spatial extent (au): = 476.1981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3122 Tot= 1.3122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5849 YY= -61.5849 ZZ= -68.4366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2839 YY= 2.2839 ZZ= -4.5678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0027 ZZZ= -7.7940 XYY= 0.0000 XXY= -17.0027 XXZ= -7.7628 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4429 YYYY= -804.4429 ZZZZ= -131.6834 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0537 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1476 XXZZ= -171.4538 YYZZ= -171.4538 XXYZ= 10.0537 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725820761558D+01 E-N=-3.074419069932D+02 KE= 6.374382945026D+01 Symmetry A' KE= 5.774093045924D+01 Symmetry A" KE= 6.002898991023D+00 Exact polarizability: 96.285 0.000 96.286 0.000 -0.001 13.163 Approx polarizability: 154.557 0.000 154.557 0.000 0.000 26.575 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 --- -12.7180 -12.7119 -6.4126 -0.0039 0.0189 0.0621 Low frequencies --- 101.0754 101.0761 147.4556 Diagonal vibrational polarizability: 12.5086537 12.5114122 1.3332739 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 -- 101.0753 101.0761 147.4556 Red. masses -- 115.8386 115.8392 103.1250 Frc consts -- 0.6973 0.6973 1.3211 IR Inten -- 1.0169 1.0163 0.8952 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 -- 356.5837 466.5780 466.5781 Red. masses -- 14.8495 14.7175 14.7175 Frc consts -- 1.1125 1.8877 1.8877 IR Inten -- 1.0646 79.5183 79.5532 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 -- 2951.241842951.241845858.15803 X 0.99842 0.05627 0.00000 Y -0.05627 0.99842 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) 0.02935 0.02935 0.01479 Rotational constants (GHZ): 0.61152 0.61152 0.30807 Zero-point vibrational energy 9805.5 (Joules/Mol) 2.34356 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.42 145.43 212.16 513.04 671.30 (Kelvin) 671.30 Zero-point correction= 0.003735 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030445 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839034 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.203 Vibration 1 0.604 1.948 3.433 Vibration 2 0.604 1.948 3.433 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.137 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.100887D+15 14.003834 32.245021 Total V=0 0.526838D+16 15.721677 36.200498 Vib (Bot) 0.384026D+00 -0.415639 -0.957044 Vib (Bot) 1 0.203002D+01 0.307500 0.708046 Vib (Bot) 2 0.203000D+01 0.307497 0.708038 Vib (Bot) 3 0.137612D+01 0.138656 0.319268 Vib (Bot) 4 0.515184D+00 -0.288038 -0.663231 Vib (Bot) 5 0.362554D+00 -0.440628 -1.014582 Vib (Bot) 6 0.362554D+00 -0.440628 -1.014582 Vib (V=0) 0.200541D+02 1.302203 2.998434 Vib (V=0) 1 0.259069D+01 0.413415 0.951924 Vib (V=0) 2 0.259067D+01 0.413413 0.951918 Vib (V=0) 3 0.196414D+01 0.293173 0.675055 Vib (V=0) 4 0.121792D+01 0.085620 0.197148 Vib (V=0) 5 0.111761D+01 0.048291 0.111195 Vib (V=0) 6 0.111761D+01 0.048291 0.111195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852335D+06 5.930610 13.655735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000044252 2 53 0.000000000 0.000093764 0.000014751 3 53 0.000081202 -0.000046882 0.000014751 4 53 -0.000081202 -0.000046882 0.000014751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093764 RMS 0.000049148 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 0.10911 Y1 0.00000 0.10911 Z1 0.00000 0.00001 0.06339 X2 -0.01570 0.00000 0.00000 0.01875 Y2 0.00000 -0.05703 0.01617 0.00000 0.08617 Z2 0.00000 0.02407 -0.02113 0.00000 -0.01800 X3 -0.04670 0.01790 0.01401 -0.00152 0.01079 Y3 0.01790 -0.02604 -0.00809 0.01181 -0.01457 Z3 0.02085 -0.01204 -0.02113 -0.00298 0.00091 X4 -0.04670 -0.01790 -0.01401 -0.00152 -0.01079 Y4 -0.01790 -0.02604 -0.00809 -0.01181 -0.01457 Z4 -0.02085 -0.01204 -0.02113 0.00298 0.00091 Z2 X3 Y3 Z3 X4 Z2 0.01183 X3 -0.00070 0.06931 Y3 -0.00304 -0.02920 0.03560 Z3 0.00465 -0.01559 0.00900 0.01183 X4 0.00070 -0.02109 -0.00051 -0.00228 0.06931 Y4 -0.00304 0.00051 0.00500 0.00212 0.02920 Z4 0.00465 0.00228 0.00212 0.00465 0.01559 Y4 Z4 Y4 0.03560 Z4 0.00900 0.01183 ITU= 0 Eigenvalues --- 0.04479 0.04479 0.06522 0.13873 0.17000 Eigenvalues --- 0.17000 Angle between quadratic step and forces= 18.97 degrees. ClnCor: largest displacement from symmetrization is 6.54D-08 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-15 for atom 3. 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 1.22697 -0.00004 0.00000 -0.00109 -0.00109 1.22588 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92273 0.00009 0.00000 0.00098 0.00098 3.92371 Z2 -0.05402 0.00001 0.00000 0.00036 0.00036 -0.05366 X3 3.39718 0.00008 0.00000 0.00085 0.00085 3.39803 Y3 -1.96137 -0.00005 0.00000 -0.00049 -0.00049 -1.96186 Z3 -0.05402 0.00001 0.00000 0.00036 0.00036 -0.05366 X4 -3.39718 -0.00008 0.00000 -0.00085 -0.00085 -3.39803 Y4 -1.96137 -0.00005 0.00000 -0.00049 -0.00049 -1.96186 Z4 -0.05402 0.00001 0.00000 0.00036 0.00036 -0.05366 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.700871D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|RB3LYP|Gen|I3N1|DK2016|23-May- 2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||NI3 B3 LYP 6-31G optimisation frequency||0,1|N,0.,-0.0000003193,0.649284|I,-0 .0000001138,2.075819,-0.028585|I,1.7977123211,-1.0379098803,-0.028585| I,-1.7977122073,-1.0379100775,-0.028585||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-88.8085884|RMSD=3.147e-010|RMSF=4.915e-005|ZeroPoint=0.0037 347|Thermal=0.0095343|Dipole=0.,0.,-0.5162751|DipoleDeriv=1.0229914,0. ,0.,0.,1.0232289,-0.0000346,0.,-0.0002052,-0.1388112,0.0742859,0.,0.,0 .,-0.7564522,0.157142,0.,0.3102551,0.0462371,-0.5487032,0.3596846,0.13 60776,0.3597585,-0.1333934,-0.0785624,0.2686483,-0.1550762,0.0462621,- 0.5487031,-0.3596846,-0.1360776,-0.3597585,-0.1333935,-0.0785624,-0.26 86483,-0.1550762,0.0462621|Polar=96.2848128,0.,96.2855664,0.,-0.001408 2,13.1627056|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10911042,0.,0.109110 43,0.,0.00000724,0.06339369,-0.01570152,0.,0.,0.01874523,0.,-0.0570335 5,0.01617102,0.,0.08616958,0.,0.02407298,-0.02112677,0.,-0.01799693,0. 01183216,-0.04670250,0.01789618,0.01400541,-0.00152000,0.01078890,-0.0 0069972,0.06931350,0.01789503,-0.02603648,-0.00808732,0.01181414,-0.01 456987,-0.00303761,-0.02919560,0.03560131,0.02084784,-0.01203830,-0.02 113012,-0.00298051,0.00091283,0.00464731,-0.01558580,0.00899846,0.0118 3216,-0.04670249,-0.01789619,-0.01400541,-0.00152000,-0.01078889,0.000 69972,-0.02109481,-0.00051262,-0.00228079,0.06931349,-0.01789503,-0.02 603649,-0.00808732,-0.01181414,-0.01456987,-0.00303761,0.00051262,0.00 500493,0.00212478,0.02919561,0.03560132,-0.02084784,-0.01203830,-0.021 13012,0.00298051,0.00091283,0.00464731,0.00228079,0.00212478,0.0046473 1,0.01558580,0.00899847,0.01183216||0.,0.,0.00004425,0.,-0.00009376,-0 .00001475,-0.00008120,0.00004688,-0.00001475,0.00008120,0.00004688,-0. 00001475|||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." 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 23 15:34:43 2019.