Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5660. 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=H:\2ndyearcomp\pp_nh3_631g.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------------------------------- NI3 mixed pseudo potential and basis set frequency -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64909 I 0. 2.07587 -0.02858 I 1.79775 -1.03793 -0.02858 I -1.79775 -1.03793 -0.02858 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 0.649085 2 53 0 0.000000 2.075867 -0.028576 3 53 0 1.797754 -1.037934 -0.028576 4 53 0 -1.797754 -1.037934 -0.028576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183678 0.000000 3 I 2.183678 3.595508 0.000000 4 I 2.183678 3.595508 3.595508 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 0.649085 2 53 0 0.000000 2.075867 -0.028576 3 53 0 1.797754 -1.037934 -0.028576 4 53 0 -1.797754 -1.037934 -0.028576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114940 0.6114940 0.3080589 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 57.2580161278 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) = -88.8085884386 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 0.88829021D-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 8.28D-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 -- -14.47091 -0.87776 -0.70076 -0.70076 -0.63513 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37577 -0.30238 -0.30238 Alpha occ. eigenvalues -- -0.28093 -0.28093 -0.26768 -0.25783 Alpha virt. eigenvalues -- -0.16900 -0.09071 -0.09071 0.34123 0.34663 Alpha virt. eigenvalues -- 0.34663 0.36522 0.36522 0.36920 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44567 0.69021 0.78024 0.78024 Alpha virt. eigenvalues -- 0.99456 1.62981 1.62981 1.67653 1.70553 Alpha virt. eigenvalues -- 1.70553 8.59182 10.08056 10.08056 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535686 0.076266 0.076266 0.076266 2 I 0.076266 6.778512 -0.054803 -0.054803 3 I 0.076266 -0.054803 6.778512 -0.054803 4 I 0.076266 -0.054803 -0.054803 6.778512 Mulliken charges: 1 1 N -0.764484 2 I 0.254828 3 I 0.254828 4 I 0.254828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764484 2 I 0.254828 3 I 0.254828 4 I 0.254828 APT charges: 1 1 N 0.635899 2 I -0.212008 3 I -0.211977 4 I -0.211977 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.635899 2 I -0.212008 3 I -0.211977 4 I -0.211977 Electronic spatial extent (au): = 476.2054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3120 Tot= 1.3120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5840 YY= -61.5840 ZZ= -68.4368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2843 YY= 2.2843 ZZ= -4.5685 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0045 ZZZ= -7.7914 XYY= 0.0000 XXY= -17.0045 XXZ= -7.7591 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7591 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4640 YYYY= -804.4640 ZZZZ= -131.6749 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0487 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1547 XXZZ= -171.4604 YYZZ= -171.4604 XXYZ= 10.0487 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725801612783D+01 E-N=-3.074416100457D+02 KE= 6.374383990777D+01 Symmetry A' KE= 5.774099129919D+01 Symmetry A" KE= 6.002848608582D+00 Exact polarizability: 96.291 0.000 96.292 0.000 -0.001 13.159 Approx polarizability: 154.575 0.000 154.575 0.000 0.000 26.563 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3 mixed pseudo potential and basis set frequency Storage needed: 4538 in NPA, 5920 in NBO ( 805306272 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38230 2 N 1 S Val( 2S) 1.86224 -0.81126 3 N 1 S Ryd( 3S) 0.00132 1.02251 4 N 1 px Val( 2p) 1.24615 -0.31499 5 N 1 px Ryd( 3p) 0.00087 0.80452 6 N 1 py Val( 2p) 1.24615 -0.31499 7 N 1 py Ryd( 3p) 0.00087 0.80452 8 N 1 pz Val( 2p) 1.47477 -0.30508 9 N 1 pz Ryd( 3p) 0.00064 0.67037 10 N 1 dxy Ryd( 3d) 0.00102 1.65392 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65392 14 N 1 dz2 Ryd( 3d) 0.00135 1.65925 15 I 2 S Val( 5S) 1.94408 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44936 17 I 2 px Val( 5p) 1.98222 -0.29147 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89776 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45040 21 I 2 pz Val( 5p) 1.89139 -0.28440 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94408 -0.66386 24 I 3 S Ryd( 6S) 0.00026 9.44936 25 I 3 px Val( 5p) 1.16888 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44101 27 I 3 py Val( 5p) 1.71111 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42222 29 I 3 pz Val( 5p) 1.89139 -0.28440 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94408 -0.66386 32 I 4 S Ryd( 6S) 0.00026 9.44936 33 I 4 px Val( 5p) 1.16888 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44101 35 I 4 py Val( 5p) 1.71111 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42222 37 I 4 pz Val( 5p) 1.89139 -0.28440 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84010 1.99995 5.82931 0.01084 7.84010 I 2 0.28003 46.00000 6.71546 0.00451 52.71997 I 3 0.28003 46.00000 6.71546 0.00451 52.71997 I 4 0.28003 46.00000 6.71546 0.00451 52.71997 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02435 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97565 ( 99.9853% of 166) Natural Rydberg Basis 0.02435 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80471 0.19529 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80476 ( 99.249% of 26) ================== ============================ Total Lewis 165.80471 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18587 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19529 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5142 -0.0015 0.0000 0.0000 -0.0304 -0.0173 0.0053 ( 37.17%) 0.6096* I 2 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9467 0.0536 0.2435 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5142 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6096* I 3 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 -0.8198 0.0464 0.4733 -0.0268 0.2435 -0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5142 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6096* I 4 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 -0.8198 0.0464 -0.4733 0.0268 -0.2435 0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.33%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8906 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4540 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0923 -0.0077 -0.3976 -0.0009 7. (1.98250) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95466) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3033 0.0045 0.8844 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0800 -0.0066 -0.0462 0.0038 -0.3976 -0.0009 10. (1.98250) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95466) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2627 0.0039 -0.1517 -0.0022 0.8844 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0800 0.0066 -0.0462 0.0038 -0.3976 -0.0009 13. (1.98250) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95466) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2627 -0.0039 -0.1517 -0.0022 0.8844 0.0089 15. (0.00135) RY*( 1) N 1 s( 76.43%)p 0.05( 3.81%)d 0.26( 19.76%) 0.0000 -0.0083 0.8742 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1948 0.0000 0.0000 0.0000 0.0000 -0.4445 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 -0.0093 0.8480 0.0000 0.0000 0.0000 0.0000 -0.5297 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8480 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5297 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7334 -0.5092 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5092 0.7334 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.04%)p31.65( 96.19%)d 0.25( 0.77%) 0.0000 -0.0112 0.1740 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0876 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2794 0.0000 0.0000 0.0000 0.0000 0.8597 0.4255 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0418 0.2794 0.0000 0.0000 0.0000 0.0000 0.4255 0.8597 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.52%)p 0.00( 0.06%)d 3.87( 79.42%) 24. (0.00070) RY*( 1) I 2 s( 8.20%)p11.19( 91.80%) -0.0062 0.2863 0.0000 0.0000 0.0573 0.8733 -0.0178 -0.3895 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 0.0000 0.0000 -0.0017 0.2545 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.72%)p 0.34( 25.28%) 28. (0.00070) RY*( 1) I 3 s( 8.20%)p11.19( 91.80%) -0.0062 0.2863 0.0496 0.7563 -0.0286 -0.4366 -0.0178 -0.3895 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 -0.0015 0.2204 0.0008 -0.1273 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.72%)p 0.34( 25.28%) 32. (0.00070) RY*( 1) I 4 s( 8.20%)p11.19( 91.80%) -0.0062 0.2863 -0.0496 -0.7563 -0.0286 -0.4366 -0.0178 -0.3895 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 0.0015 -0.2204 0.0008 -0.1273 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.72%)p 0.34( 25.28%) 36. (0.06196) BD*( 1) N 1 - I 2 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5142 0.0015 0.0000 0.0000 0.0304 0.0173 -0.0053 ( 62.83%) -0.7927* I 2 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9467 -0.0536 -0.2435 0.0220 37. (0.06196) BD*( 1) N 1 - I 3 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5142 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7927* I 3 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.8198 -0.0464 -0.4733 0.0268 -0.2435 0.0220 38. (0.06196) BD*( 1) N 1 - I 4 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5142 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7927* I 4 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.8198 -0.0464 0.4733 -0.0268 0.2435 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99850 -0.49970 2. BD ( 1) N 1 - I 3 1.99850 -0.49970 3. BD ( 1) N 1 - I 4 1.99850 -0.49970 4. CR ( 1) N 1 1.99995 -14.38221 5. LP ( 1) N 1 1.99889 -0.67867 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98250 -0.29157 37(v),38(v) 8. LP ( 3) I 2 1.95466 -0.33442 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98250 -0.29157 36(v),38(v) 11. LP ( 3) I 3 1.95466 -0.33442 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98250 -0.29157 36(v),37(v) 14. LP ( 3) I 4 1.95466 -0.33442 36(v),37(v) 15. RY*( 1) N 1 0.00135 1.09074 16. RY*( 2) N 1 0.00104 0.98229 17. RY*( 3) N 1 0.00104 0.98229 18. RY*( 4) N 1 0.00037 1.48629 19. RY*( 5) N 1 0.00037 1.48629 20. RY*( 6) N 1 0.00031 0.68873 21. RY*( 7) N 1 0.00022 1.64422 22. RY*( 8) N 1 0.00022 1.64422 23. RY*( 9) N 1 0.00000 1.57256 24. RY*( 1) I 2 0.00070 1.52861 25. RY*( 2) I 2 0.00052 0.41292 26. RY*( 3) I 2 0.00027 1.98880 27. RY*( 4) I 2 0.00001 6.75819 28. RY*( 1) I 3 0.00070 1.52861 29. RY*( 2) I 3 0.00052 0.41292 30. RY*( 3) I 3 0.00027 1.98880 31. RY*( 4) I 3 0.00001 6.75819 32. RY*( 1) I 4 0.00070 1.52861 33. RY*( 2) I 4 0.00052 0.41292 34. RY*( 3) I 4 0.00027 1.98880 35. RY*( 4) I 4 0.00001 6.75819 36. BD*( 1) N 1 - I 2 0.06196 -0.09536 37. BD*( 1) N 1 - I 3 0.06196 -0.09536 38. BD*( 1) N 1 - I 4 0.06196 -0.09536 ------------------------------- Total Lewis 165.80471 ( 99.8824%) Valence non-Lewis 0.18587 ( 0.1120%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 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 --- -12.7242 -12.7182 -6.3942 -0.0039 0.0189 0.0623 Low frequencies --- 101.0680 101.0688 147.4487 Diagonal vibrational polarizability: 12.5119478 12.5146997 1.3338677 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 -- 101.0680 101.0687 147.4487 Red. masses -- 115.8385 115.8391 103.1254 Frc consts -- 0.6972 0.6972 1.3210 IR Inten -- 1.0171 1.0165 0.8953 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 -- 356.5350 466.6011 466.6011 Red. masses -- 14.8495 14.7175 14.7174 Frc consts -- 1.1122 1.8879 1.8879 IR Inten -- 1.0659 79.5454 79.5801 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 -- 2951.363702951.363705858.42895 X 0.16018 0.98709 0.00000 Y 0.98709 -0.16018 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 0.01478 Rotational constants (GHZ): 0.61149 0.61149 0.30806 Zero-point vibrational energy 9805.3 (Joules/Mol) 2.34353 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.41 145.42 212.15 512.97 671.33 (Kelvin) 671.33 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= -0.030446 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 86.132 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 12.204 Vibration 1 0.604 1.948 3.434 Vibration 2 0.604 1.948 3.434 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 0.100916D+15 14.003961 32.245313 Total V=0 0.526961D+16 15.721778 36.200733 Vib (Bot) 0.384114D+00 -0.415540 -0.956816 Vib (Bot) 1 0.203017D+01 0.307532 0.708120 Vib (Bot) 2 0.203015D+01 0.307529 0.708112 Vib (Bot) 3 0.137619D+01 0.138678 0.319317 Vib (Bot) 4 0.515271D+00 -0.287964 -0.663062 Vib (Bot) 5 0.362529D+00 -0.440657 -1.014651 Vib (Bot) 6 0.362529D+00 -0.440657 -1.014651 Vib (V=0) 0.200575D+02 1.302277 2.998604 Vib (V=0) 1 0.259083D+01 0.413440 0.951980 Vib (V=0) 2 0.259082D+01 0.413437 0.951974 Vib (V=0) 3 0.196420D+01 0.293186 0.675087 Vib (V=0) 4 0.121799D+01 0.085642 0.197199 Vib (V=0) 5 0.111760D+01 0.048286 0.111182 Vib (V=0) 6 0.111760D+01 0.048286 0.111182 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852390D+06 5.930638 13.655800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000023741 2 53 0.000000000 0.000089289 0.000007914 3 53 0.000077327 -0.000044644 0.000007914 4 53 -0.000077327 -0.000044644 0.000007914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089289 RMS 0.000045340 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 0.10912 Y1 0.00000 0.10912 Z1 0.00000 0.00001 0.06338 X2 -0.01570 0.00000 0.00000 0.01874 Y2 0.00000 -0.05704 0.01617 0.00000 0.08617 Z2 0.00000 0.02407 -0.02112 0.00000 -0.01799 X3 -0.04671 0.01790 0.01400 -0.00152 0.01079 Y3 0.01790 -0.02604 -0.00808 0.01181 -0.01456 Z3 0.02085 -0.01204 -0.02112 -0.00298 0.00091 X4 -0.04671 -0.01790 -0.01400 -0.00152 -0.01079 Y4 -0.01790 -0.02604 -0.00808 -0.01181 -0.01456 Z4 -0.02085 -0.01204 -0.02112 0.00298 0.00091 Z2 X3 Y3 Z3 X4 Z2 0.01183 X3 -0.00070 0.06931 Y3 -0.00304 -0.02919 0.03560 Z3 0.00465 -0.01558 0.00900 0.01183 X4 0.00070 -0.02109 -0.00051 -0.00228 0.06931 Y4 -0.00304 0.00051 0.00500 0.00212 0.02919 Z4 0.00465 0.00228 0.00212 0.00465 0.01558 Y4 Z4 Y4 0.03560 Z4 0.00900 0.01183 ITU= 0 Eigenvalues --- 0.04479 0.04479 0.06521 0.13870 0.17001 Eigenvalues --- 0.17001 Angle between quadratic step and forces= 20.61 degrees. ClnCor: largest displacement from symmetrization is 4.76D-08 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 1.22659 -0.00002 0.00000 -0.00079 -0.00079 1.22580 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92282 0.00009 0.00000 0.00089 0.00089 3.92371 Z2 -0.05400 0.00001 0.00000 0.00026 0.00026 -0.05374 X3 3.39726 0.00008 0.00000 0.00077 0.00077 3.39803 Y3 -1.96141 -0.00004 0.00000 -0.00045 -0.00045 -1.96186 Z3 -0.05400 0.00001 0.00000 0.00026 0.00026 -0.05374 X4 -3.39726 -0.00008 0.00000 -0.00077 -0.00077 -3.39803 Y4 -1.96141 -0.00004 0.00000 -0.00045 -0.00045 -1.96186 Z4 -0.05400 0.00001 0.00000 0.00026 0.00026 -0.05374 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-1.318404D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-032|Freq|RB3LYP|Gen|I3N1|PP4717|09-May- 2019|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read ||NI3 mixed pseudo potential and basis set frequency||0,1|N,0.,-0.0000 003193,0.649085|I,0.0000001016,2.075867,-0.028576|I,1.7977537826,-1.03 79340669,-0.028576|I,-1.7977538842,-1.037933891,-0.028576||Version=EM6 4W-G09RevD.01|State=1-A1|HF=-88.8085884|RMSD=3.143e-010|RMSF=4.534e-00 5|ZeroPoint=0.0037347|Thermal=0.0095343|Dipole=0.,0.,-0.5161778|Dipole Deriv=1.0231709,0.,0.,0.,1.023408,-0.0000345,0.,-0.000205,-0.1388819,0 .0742817,0.,0.,0.,-0.7565676,0.1571356,0.,0.3102021,0.0462607,-0.54879 07,0.3597327,0.1360721,0.3598067,-0.1334254,-0.0785592,0.2686026,-0.15 50498,0.0462856,-0.5487908,-0.3597327,-0.1360721,-0.3598067,-0.1334254 ,-0.0785591,-0.2686026,-0.1550498,0.0462856|Polar=96.291302,0.,96.2920 462,0.,-0.0014076,13.1589373|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.1091 2151,0.,0.10912154,0.,0.00000724,0.06337648,-0.01570290,0.,0.,0.018743 36,0.,-0.05703957,0.01616588,0.,0.08616554,0.,0.02407069,-0.02112104,0 .,-0.01799330,0.01182818,-0.04670735,0.01789819,0.01400095,-0.00151838 ,0.01078566,-0.00069923,0.06930999,0.01789704,-0.02603903,-0.00808475, 0.01181147,-0.01456484,-0.00303828,-0.02919466,0.03559891,0.02084586,- 0.01203716,-0.02112438,-0.00298084,0.00091359,0.00464643,-0.01558266,0 .00899665,0.01182818,-0.04670735,-0.01789819,-0.01400095,-0.00151838,- 0.01078566,0.00069923,-0.02108807,-0.00051290,-0.00228161,0.06931000,- 0.01789704,-0.02603902,-0.00808475,-0.01181147,-0.01456484,-0.00303828 ,0.00051291,0.00500485,0.00212469,0.02919466,0.03559890,-0.02084586,-0 .01203715,-0.02112438,0.00298084,0.00091359,0.00464643,0.00228161,0.00 212469,0.00464643,0.01558266,0.00899665,0.01182818||0.,0.,0.00002374,0 .,-0.00008929,-0.00000791,-0.00007733,0.00004464,-0.00000791,0.0000773 3,0.00004464,-0.00000791|||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:05:37 2019.