Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13932. 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 20-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\abr17\Inorganic Year 2 Gaussian\Final versions\ABR_NI3 _FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput -------------------------------------------------------------- 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 Frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64857 I 0. 2.07635 -0.02855 I 1.79817 -1.03817 -0.02855 I -1.79817 -1.03817 -0.02855 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 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 1.798169 -1.038173 -0.028553 4 53 0 -1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596338 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 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 1.798168 -1.038173 -0.028553 4 53 0 -1.798168 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112215 0.6112215 0.3079169 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 57.2483529616 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) = -88.8085885704 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 0.88757884D-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 8.44D+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= 2.02D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.85D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.38D-05 2.58D-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 68.62 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 -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 Alpha occ. eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 Alpha virt. eigenvalues -- -0.16906 -0.09076 -0.09076 0.34123 0.34667 Alpha virt. eigenvalues -- 0.34667 0.36521 0.36521 0.36912 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44570 0.69019 0.78027 0.78027 Alpha virt. eigenvalues -- 0.99442 1.62987 1.62987 1.67658 1.70547 Alpha virt. eigenvalues -- 1.70547 8.59230 10.07956 10.07956 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535226 0.076263 0.076263 0.076263 2 I 0.076263 6.778435 -0.054685 -0.054685 3 I 0.076263 -0.054685 6.778435 -0.054685 4 I 0.076263 -0.054685 -0.054685 6.778435 Mulliken charges: 1 1 N -0.764017 2 I 0.254672 3 I 0.254672 4 I 0.254672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764017 2 I 0.254672 3 I 0.254672 4 I 0.254672 APT charges: 1 1 N 0.636630 2 I -0.212252 3 I -0.212220 4 I -0.212220 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636630 2 I -0.212252 3 I -0.212220 4 I -0.212220 Electronic spatial extent (au): = 476.3339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3105 Tot= 1.3105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5813 YY= -61.5813 ZZ= -68.4373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= 2.2853 ZZ= -4.5706 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0138 ZZZ= -7.7833 XYY= 0.0000 XXY= -17.0138 XXZ= -7.7466 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7556 YYYY= -804.7556 ZZZZ= -131.6528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0317 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2519 XXZZ= -171.5245 YYZZ= -171.5245 XXYZ= 10.0317 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724835296165D+01 E-N=-3.074222651804D+02 KE= 6.374318226552D+01 Symmetry A' KE= 5.774079402403D+01 Symmetry A" KE= 6.002388241490D+00 Exact polarizability: 96.360 0.000 96.361 0.000 -0.001 13.148 Approx polarizability: 154.764 0.000 154.764 0.000 0.000 26.541 ******************************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 Frequency and MOs 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 -14.38237 2 N 1 S Val( 2S) 1.86237 -0.81123 3 N 1 S Ryd( 3S) 0.00132 1.02249 4 N 1 px Val( 2p) 1.24601 -0.31495 5 N 1 px Ryd( 3p) 0.00087 0.80449 6 N 1 py Val( 2p) 1.24601 -0.31495 7 N 1 py Ryd( 3p) 0.00087 0.80449 8 N 1 pz Val( 2p) 1.47454 -0.30503 9 N 1 pz Ryd( 3p) 0.00063 0.67034 10 N 1 dxy Ryd( 3d) 0.00102 1.65394 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 1.65394 14 N 1 dz2 Ryd( 3d) 0.00135 1.65930 15 I 2 S Val( 5S) 1.94413 -0.66387 16 I 2 S Ryd( 6S) 0.00026 9.44894 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41281 19 I 2 py Val( 5p) 0.89767 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45034 21 I 2 pz Val( 5p) 1.89160 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94413 -0.66387 24 I 3 S Ryd( 6S) 0.00026 9.44894 25 I 3 px Val( 5p) 1.16880 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44095 27 I 3 py Val( 5p) 1.71107 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42219 29 I 3 pz Val( 5p) 1.89160 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94413 -0.66387 32 I 4 S Ryd( 6S) 0.00026 9.44894 33 I 4 px Val( 5p) 1.16880 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44095 35 I 4 py Val( 5p) 1.71107 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42219 37 I 4 pz Val( 5p) 1.89160 -0.28441 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 -0.83972 1.99995 5.82894 0.01083 7.83972 I 2 0.27991 46.00000 6.71559 0.00450 52.72009 I 3 0.27991 46.00000 6.71559 0.00450 52.72009 I 4 0.27991 46.00000 6.71559 0.00450 52.72009 ======================================================================= * Total * 0.00000 139.99995 25.97572 0.02433 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97572 ( 99.9066% of 26) Natural Minimal Basis 165.97567 ( 99.9853% of 166) Natural Rydberg Basis 0.02433 ( 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) 1.90 165.80444 0.19556 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 25.80449 ( 99.248% of 26) ================== ============================ Total Lewis 165.80444 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18614 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19556 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5143 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.17%) 0.6097* I 2 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.0000 0.0000 -0.9468 0.0535 0.2431 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5143 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6097* I 3 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2431 -0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5143 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6097* I 4 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2431 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( 79.35%)p 0.26( 20.61%)d 0.00( 0.05%) 0.0000 0.8908 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4538 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3972 -0.0009 7. (1.98248) 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. (1.95459) LP ( 3) I 2 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.0000 0.0000 0.3028 0.0045 0.8847 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3972 -0.0009 10. (1.98248) 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. (1.95459) LP ( 3) I 3 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.2623 0.0039 -0.1514 -0.0022 0.8847 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3972 -0.0009 13. (1.98248) 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. (1.95459) LP ( 3) I 4 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 -0.2623 -0.0039 -0.1514 -0.0022 0.8847 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.73%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1946 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 0.7338 -0.5085 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 -0.5085 0.7338 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.80( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1736 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.8602 0.4249 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.4249 0.8602 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0000 0.0000 0.0573 0.8736 -0.0178 -0.3891 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. (0.00026) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0017 0.2542 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0496 0.7565 -0.0286 -0.4368 -0.0178 -0.3891 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. (0.00026) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0015 0.2201 0.0008 -0.1271 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 -0.0496 -0.7565 -0.0286 -0.4368 -0.0178 -0.3891 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. (0.00026) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0015 -0.2201 0.0008 -0.1271 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06205) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5143 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.83%) -0.7926* I 2 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.0000 0.0000 0.9468 -0.0535 -0.2431 0.0220 37. (0.06205) BD*( 1) N 1 - I 3 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5143 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7926* I 3 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2431 0.0220 38. (0.06205) BD*( 1) N 1 - I 4 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5143 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7926* I 4 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2431 -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 -0.49956 2. BD ( 1) N 1 - I 3 1.99850 -0.49956 3. BD ( 1) N 1 - I 4 1.99850 -0.49956 4. CR ( 1) N 1 1.99995 -14.38228 5. LP ( 1) N 1 1.99889 -0.67878 6. LP ( 1) I 2 1.99963 -0.61221 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95459 -0.33432 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61221 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95459 -0.33432 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61221 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95459 -0.33432 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09058 16. RY*( 2) N 1 0.00104 0.98221 17. RY*( 3) N 1 0.00104 0.98221 18. RY*( 4) N 1 0.00037 1.48632 19. RY*( 5) N 1 0.00037 1.48632 20. RY*( 6) N 1 0.00031 0.68871 21. RY*( 7) N 1 0.00022 1.64427 22. RY*( 8) N 1 0.00022 1.64427 23. RY*( 9) N 1 0.00000 1.57275 24. RY*( 1) I 2 0.00070 1.52661 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00026 1.98963 27. RY*( 4) I 2 0.00001 6.75891 28. RY*( 1) I 3 0.00070 1.52661 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00026 1.98963 31. RY*( 4) I 3 0.00001 6.75891 32. RY*( 1) I 4 0.00070 1.52661 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00026 1.98963 35. RY*( 4) I 4 0.00001 6.75891 36. BD*( 1) N 1 - I 2 0.06205 -0.09546 37. BD*( 1) N 1 - I 3 0.06205 -0.09546 38. BD*( 1) N 1 - I 4 0.06205 -0.09546 ------------------------------- Total Lewis 165.80444 ( 99.8822%) Valence non-Lewis 0.18614 ( 0.1121%) Rydberg non-Lewis 0.00942 ( 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 --- -12.5522 -12.5460 -6.0047 -0.0039 0.0191 0.0664 Low frequencies --- 100.9969 100.9977 147.3377 Diagonal vibrational polarizability: 12.5607592 12.5634666 1.3359941 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 -- 100.9969 100.9976 147.3377 Red. masses -- 115.8649 115.8655 103.1791 Frc consts -- 0.6963 0.6963 1.3197 IR Inten -- 1.0212 1.0206 0.8950 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 -- 356.4456 466.3089 466.3091 Red. masses -- 14.8484 14.7168 14.7168 Frc consts -- 1.1115 1.8854 1.8854 IR Inten -- 1.0692 79.7222 79.7566 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 -- 2952.679292952.679295861.13109 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 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) 0.02933 0.02933 0.01478 Rotational constants (GHZ): 0.61122 0.61122 0.30792 Zero-point vibrational energy 9799.8 (Joules/Mol) 2.34220 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.31 145.31 211.99 512.85 670.91 (Kelvin) 670.91 Zero-point correction= 0.003733 (Hartree/Particle) Thermal correction to Energy= 0.009533 Thermal correction to Enthalpy= 0.010477 Thermal correction to Gibbs Free Energy= -0.030450 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= -88.839039 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.982 15.975 86.139 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.205 10.014 12.210 Vibration 1 0.604 1.948 3.435 Vibration 2 0.604 1.948 3.435 Vibration 3 0.617 1.906 2.706 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.325 0.748 Vibration 6 0.824 1.325 0.748 Q Log10(Q) Ln(Q) Total Bot 0.101417D+15 14.006110 32.250260 Total V=0 0.528391D+16 15.722956 36.203443 Vib (Bot) 0.385758D+00 -0.413685 -0.952546 Vib (Bot) 1 0.203163D+01 0.307844 0.708837 Vib (Bot) 2 0.203161D+01 0.307841 0.708829 Vib (Bot) 3 0.137727D+01 0.139018 0.320101 Vib (Bot) 4 0.515431D+00 -0.287830 -0.662752 Vib (Bot) 5 0.362845D+00 -0.440279 -1.013780 Vib (Bot) 6 0.362845D+00 -0.440279 -1.013781 Vib (V=0) 0.200984D+02 1.303160 3.000638 Vib (V=0) 1 0.259225D+01 0.413677 0.952526 Vib (V=0) 2 0.259223D+01 0.413674 0.952520 Vib (V=0) 3 0.196522D+01 0.293411 0.675604 Vib (V=0) 4 0.121810D+01 0.085683 0.197293 Vib (V=0) 5 0.111778D+01 0.048358 0.111348 Vib (V=0) 6 0.111778D+01 0.048358 0.111347 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852967D+06 5.930932 13.656476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000002575 2 53 0.000000000 -0.000002055 0.000000858 3 53 -0.000001780 0.000001028 0.000000858 4 53 0.000001780 0.000001028 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000001339 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 0.10899 Y1 0.00000 0.10899 Z1 0.00000 0.00001 0.06335 X2 -0.01571 0.00000 0.00000 0.01873 Y2 0.00000 -0.05694 0.01614 0.00000 0.08601 Z2 0.00000 0.02402 -0.02111 0.00000 -0.01795 X3 -0.04664 0.01785 0.01398 -0.00151 0.01078 Y3 0.01785 -0.02602 -0.00807 0.01179 -0.01453 Z3 0.02080 -0.01201 -0.02112 -0.00298 0.00091 X4 -0.04664 -0.01785 -0.01398 -0.00151 -0.01078 Y4 -0.01785 -0.02602 -0.00807 -0.01179 -0.01453 Z4 -0.02080 -0.01201 -0.02112 0.00298 0.00091 Z2 X3 Y3 Z3 X4 Z2 0.01182 X3 -0.00071 0.06919 Y3 -0.00303 -0.02913 0.03555 Z3 0.00464 -0.01555 0.00898 0.01182 X4 0.00071 -0.02105 -0.00051 -0.00227 0.06919 Y4 -0.00303 0.00051 0.00500 0.00213 0.02913 Z4 0.00464 0.00227 0.00213 0.00464 0.01555 Y4 Z4 Y4 0.03555 Z4 0.00898 0.01182 ITU= 0 Eigenvalues --- 0.04473 0.04474 0.06518 0.13849 0.16975 Eigenvalues --- 0.16975 Angle between quadratic step and forces= 9.62 degrees. ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.40D-15 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 1.22561 0.00000 0.00000 -0.00002 -0.00002 1.22559 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92373 0.00000 0.00000 -0.00001 -0.00001 3.92371 Z2 -0.05396 0.00000 0.00000 0.00001 0.00001 -0.05395 X3 3.39805 0.00000 0.00000 -0.00001 -0.00001 3.39803 Y3 -1.96186 0.00000 0.00000 0.00001 0.00001 -1.96186 Z3 -0.05396 0.00000 0.00000 0.00001 0.00001 -0.05395 X4 -3.39805 0.00000 0.00000 0.00001 0.00001 -3.39803 Y4 -1.96186 0.00000 0.00000 0.00001 0.00001 -1.96186 Z4 -0.05396 0.00000 0.00000 0.00001 0.00001 -0.05395 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.982629D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-007|Freq|RB3LYP|Gen|I3N1|ABR17|20-May- 2019|0||# freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput ||NI3 Frequency and MOs||0,1|N,0.,0.,0.648565|I,0.0000003085,2.076346, -0.028553|I,1.7981682288,-1.0381732671,-0.028553|I,-1.7981685373,-1.03 81727329,-0.028553||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8085886 |RMSD=3.134e-010|RMSF=1.339e-006|ZeroPoint=0.0037325|Thermal=0.0095332 |Dipole=0.,0.,-0.5156088|DipoleDeriv=1.0243481,0.,0.,0.,1.0245828,-0.0 000343,0.,-0.0002038,-0.1390417,0.0742721,-0.0000001,0.,-0.0000001,-0. 7573416,0.1571073,0.,0.3101106,0.0463141,-0.549374,0.3600637,0.1360477 ,0.3601383,-0.1336261,-0.0785451,0.268524,-0.1550044,0.0463389,-0.5493 742,-0.3600635,-0.1360477,-0.3601382,-0.1336259,-0.0785451,-0.2685241, -0.1550043,0.0463389|Polar=96.3604554,0.,96.3611329,0.,-0.0014051,13.1 481772|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10898977,0.,0.10898988,0., 0.00000722,0.06334878,-0.01571129,0.,0.,0.01873245,0.,-0.05694342,0.01 613935,0.00000001,0.08600946,0.,0.02402031,-0.02111183,0.,-0.01795117, 0.01182333,-0.04663731,0.01785293,0.01397794,-0.00150872,0.01077574,-0 .00070584,0.06919020,0.01785176,-0.02602128,-0.00807148,0.01178621,-0. 01453488,-0.00303415,-0.02913181,0.03555171,0.02080220,-0.01201196,-0. 02111515,-0.00298058,0.00090580,0.00464425,-0.01554617,0.00897559,0.01 182333,-0.04663732,-0.01785292,-0.01397794,-0.00150873,-0.01077574,0.0 0070584,-0.02104795,-0.00050523,-0.00227473,0.06919022,-0.01785176,-0. 02602127,-0.00807148,-0.01178621,-0.01453487,-0.00303415,0.00050524,0. 00500435,0.00212835,0.02913180,0.03555169,-0.02080221,-0.01201196,-0.0 2111515,0.00298058,0.00090580,0.00464425,0.00227473,0.00212835,0.00464 425,0.01554617,0.00897558,0.01182333||0.,0.,0.00000258,0.,0.00000206,- 0.00000086,0.00000178,-0.00000103,-0.00000086,-0.00000178,-0.00000103, -0.00000086|||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 16:31:23 2019.