Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11632. 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=\\icnas4.cc.ic.ac.uk\hjc3917\WORK\Chemistry\Year 2\Inorganic_Labs\HJC_NI3_f req.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 pp Freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64811 I 0. 2.07679 -0.02853 I -1.79856 -1.0384 -0.02853 I 1.79856 -1.0384 -0.02853 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 0.648110 2 53 0 0.000000 2.076793 -0.028533 3 53 0 -1.798555 -1.038396 -0.028533 4 53 0 1.798555 -1.038396 -0.028533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184242 0.000000 3 I 2.184242 3.597110 0.000000 4 I 2.184242 3.597110 3.597110 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 0.648110 2 53 0 0.000000 2.076793 -0.028533 3 53 0 -1.798555 -1.038396 -0.028533 4 53 0 1.798555 -1.038396 -0.028533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6109670 0.6109670 0.3077844 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 57.2391758733 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) = -88.8085884513 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 0.88693655D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.06D+02 8.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.02D+01 1.79D+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= 9.43D-05 2.58D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.38D-07 1.19D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.54D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.25D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.64D-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 68.66 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 -- -14.47099 -0.87754 -0.70072 -0.70072 -0.63516 Alpha occ. eigenvalues -- -0.42268 -0.42268 -0.37565 -0.30234 -0.30234 Alpha occ. eigenvalues -- -0.28097 -0.28097 -0.26773 -0.25780 Alpha virt. eigenvalues -- -0.16911 -0.09080 -0.09080 0.34123 0.34670 Alpha virt. eigenvalues -- 0.34670 0.36520 0.36520 0.36906 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44572 0.69017 0.78031 0.78031 Alpha virt. eigenvalues -- 0.99428 1.62994 1.62994 1.67661 1.70541 Alpha virt. eigenvalues -- 1.70541 8.59275 10.07864 10.07864 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.534770 0.076265 0.076265 0.076265 2 I 0.076265 6.778368 -0.054577 -0.054577 3 I 0.076265 -0.054577 6.778368 -0.054577 4 I 0.076265 -0.054577 -0.054577 6.778368 Mulliken charges: 1 1 N -0.763563 2 I 0.254521 3 I 0.254521 4 I 0.254521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763563 2 I 0.254521 3 I 0.254521 4 I 0.254521 APT charges: 1 1 N 0.637306 2 I -0.212477 3 I -0.212446 4 I -0.212446 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637306 2 I -0.212477 3 I -0.212446 4 I -0.212446 Electronic spatial extent (au): = 476.4550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3092 Tot= 1.3092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5790 YY= -61.5790 ZZ= -68.4378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2863 YY= 2.2863 ZZ= -4.5725 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0224 ZZZ= -7.7762 XYY= 0.0000 XXY= -17.0224 XXZ= -7.7355 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7355 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.0296 YYYY= -805.0296 ZZZZ= -131.6334 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0166 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.3432 XXZZ= -171.5844 YYZZ= -171.5844 XXYZ= 10.0166 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.723917587330D+01 E-N=-3.074038751043D+02 KE= 6.374255334204D+01 Symmetry A' KE= 5.774059342118D+01 Symmetry A" KE= 6.001959920858D+00 Exact polarizability: 96.425 0.000 96.426 0.000 -0.001 13.139 Approx polarizability: 154.941 0.000 154.941 0.000 0.000 26.523 ******************************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 pp Freq 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 -14.38243 2 N 1 S Val( 2S) 1.86249 -0.81121 3 N 1 S Ryd( 3S) 0.00132 1.02247 4 N 1 px Val( 2p) 1.24588 -0.31492 5 N 1 px Ryd( 3p) 0.00087 0.80446 6 N 1 py Val( 2p) 1.24588 -0.31492 7 N 1 py Ryd( 3p) 0.00087 0.80446 8 N 1 pz Val( 2p) 1.47431 -0.30498 9 N 1 pz Ryd( 3p) 0.00063 0.67031 10 N 1 dxy Ryd( 3d) 0.00102 1.65396 11 N 1 dxz Ryd( 3d) 0.00188 1.65361 12 N 1 dyz Ryd( 3d) 0.00188 1.65361 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65396 14 N 1 dz2 Ryd( 3d) 0.00135 1.65935 15 I 2 S Val( 5S) 1.94417 -0.66388 16 I 2 S Ryd( 6S) 0.00025 9.44856 17 I 2 px Val( 5p) 1.98219 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41280 19 I 2 py Val( 5p) 0.89759 -0.24876 20 I 2 py Ryd( 6p) 0.00261 0.45027 21 I 2 pz Val( 5p) 1.89178 -0.28442 22 I 2 pz Ryd( 6p) 0.00083 0.38766 23 I 3 S Val( 5S) 1.94417 -0.66388 24 I 3 S Ryd( 6S) 0.00025 9.44856 25 I 3 px Val( 5p) 1.16874 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44090 27 I 3 py Val( 5p) 1.71104 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42217 29 I 3 pz Val( 5p) 1.89178 -0.28442 30 I 3 pz Ryd( 6p) 0.00083 0.38766 31 I 4 S Val( 5S) 1.94417 -0.66388 32 I 4 S Ryd( 6S) 0.00025 9.44856 33 I 4 px Val( 5p) 1.16874 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44090 35 I 4 py Val( 5p) 1.71104 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42217 37 I 4 pz Val( 5p) 1.89178 -0.28442 38 I 4 pz Ryd( 6p) 0.00083 0.38766 [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 -0.83934 1.99995 5.82857 0.01082 7.83934 I 2 0.27978 46.00000 6.71573 0.00449 52.72022 I 3 0.27978 46.00000 6.71573 0.00449 52.72022 I 4 0.27978 46.00000 6.71573 0.00449 52.72022 ======================================================================= * Total * 0.00000 139.99995 25.97574 0.02430 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97574 ( 99.9067% of 26) Natural Minimal Basis 165.97570 ( 99.9854% of 166) Natural Rydberg Basis 0.02430 ( 0.0146% 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) 1.90 165.80419 0.19581 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 25.80424 ( 99.247% of 26) ================== ============================ Total Lewis 165.80419 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18639 ( 0.112% of 166) Rydberg non-Lewis 0.00941 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19581 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.82%) 0.7926* N 1 s( 6.88%)p13.52( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5143 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.18%) 0.6098* I 2 s( 4.11%)p23.33( 95.89%) 0.2021 0.0156 0.0000 0.0000 -0.9469 0.0535 0.2427 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.82%) 0.7926* N 1 s( 6.88%)p13.52( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5143 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.18%) 0.6098* I 3 s( 4.11%)p23.33( 95.89%) -0.2021 -0.0156 -0.8201 0.0463 -0.4735 0.0268 -0.2427 0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.82%) 0.7926* N 1 s( 6.88%)p13.52( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5143 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.18%) 0.6098* I 4 s( 4.11%)p23.33( 95.89%) 0.2021 0.0156 -0.8201 0.0463 0.4735 -0.0268 0.2427 -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( 79.37%)p 0.26( 20.58%)d 0.00( 0.05%) 0.0000 0.8909 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4536 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.38%)p 0.20( 16.62%) 0.9131 -0.0014 0.0000 0.0000 0.0928 -0.0076 -0.3969 -0.0009 7. (1.98247) 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. (1.95452) LP ( 3) I 2 s( 12.53%)p 6.98( 87.47%) 0.3539 0.0005 0.0000 0.0000 0.3024 0.0045 0.8850 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.38%)p 0.20( 16.62%) 0.9131 -0.0014 -0.0804 0.0066 -0.0464 0.0038 -0.3969 -0.0009 10. (1.98247) 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. (1.95452) LP ( 3) I 3 s( 12.53%)p 6.98( 87.47%) 0.3539 0.0005 -0.2619 -0.0039 -0.1512 -0.0022 0.8850 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.38%)p 0.20( 16.62%) 0.9131 -0.0014 0.0804 -0.0066 -0.0464 0.0038 -0.3969 -0.0009 13. (1.98247) 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. (1.95452) LP ( 3) I 4 s( 12.53%)p 6.98( 87.47%) 0.3539 0.0005 0.2619 0.0039 -0.1512 -0.0022 0.8850 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.52%)p 0.05( 3.79%)d 0.26( 19.70%) 0.0000 -0.0083 0.8747 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1944 0.0000 0.0000 0.0000 0.0000 -0.4438 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.95%)d 0.39( 28.05%) 0.0000 0.0000 0.0000 -0.0093 0.8482 0.0000 0.0000 0.0000 0.0000 -0.5295 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.95%)d 0.39( 28.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8482 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5295 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.30%)d 3.93( 79.70%) 0.0000 0.0000 0.0000 -0.0020 0.4505 0.0000 0.0000 0.0000 0.0000 0.7343 -0.5078 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.30%)d 3.93( 79.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.4505 0.0000 0.0000 0.0000 0.0000 -0.5078 0.7343 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.01%)p31.94( 96.21%)d 0.26( 0.78%) 0.0000 -0.0112 0.1732 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9809 0.0000 0.0000 0.0000 0.0000 -0.0881 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.93%)d11.60( 92.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2786 0.0000 0.0000 0.0000 0.0000 0.8606 0.4244 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.93%)d11.60( 92.07%) 0.0000 0.0000 0.0000 0.0418 0.2786 0.0000 0.0000 0.0000 0.0000 0.4244 0.8606 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.47%)p 0.00( 0.06%)d 3.88( 79.47%) 24. (0.00070) RY*( 1) I 2 s( 8.17%)p11.24( 91.83%) -0.0062 0.2858 0.0000 0.0000 0.0572 0.8738 -0.0177 -0.3888 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( 17.08%)p 4.86( 82.92%) -0.0004 0.4133 0.0000 0.0000 -0.0017 0.2538 -0.0096 0.8745 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.17%)p11.24( 91.83%) -0.0062 0.2858 -0.0496 -0.7567 -0.0286 -0.4369 -0.0177 -0.3888 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( 17.08%)p 4.86( 82.92%) -0.0004 0.4133 0.0015 -0.2198 0.0008 -0.1269 -0.0096 0.8745 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.17%)p11.24( 91.83%) -0.0062 0.2858 0.0496 0.7567 -0.0286 -0.4369 -0.0177 -0.3888 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( 17.08%)p 4.86( 82.92%) -0.0004 0.4133 -0.0015 0.2198 0.0008 -0.1269 -0.0096 0.8745 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06213) BD*( 1) N 1 - I 2 ( 37.18%) 0.6098* N 1 s( 6.88%)p13.52( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5143 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.82%) -0.7926* I 2 s( 4.11%)p23.33( 95.89%) -0.2021 -0.0156 0.0000 0.0000 0.9469 -0.0535 -0.2427 0.0220 37. (0.06213) BD*( 1) N 1 - I 3 ( 37.18%) 0.6098* N 1 s( 6.88%)p13.52( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5143 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.82%) -0.7926* I 3 s( 4.11%)p23.33( 95.89%) 0.2021 0.0156 0.8201 -0.0463 0.4735 -0.0268 0.2427 -0.0220 38. (0.06213) BD*( 1) N 1 - I 4 ( 37.18%) 0.6098* N 1 s( 6.88%)p13.52( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5143 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.82%) -0.7926* I 4 s( 4.11%)p23.33( 95.89%) -0.2021 -0.0156 0.8201 -0.0463 -0.4735 0.0268 -0.2427 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 2 108.0 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.0 210.0 122.4 210.0 14.3 76.1 30.0 4.2 3. BD ( 1) N 1 - I 4 108.0 330.0 122.4 330.0 14.3 76.1 150.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 18.9 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 18.9 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 18.9 330.0 -- -- -- -- 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 -0.49941 2. BD ( 1) N 1 - I 3 1.99850 -0.49941 3. BD ( 1) N 1 - I 4 1.99850 -0.49941 4. CR ( 1) N 1 1.99995 -14.38235 5. LP ( 1) N 1 1.99889 -0.67889 6. LP ( 1) I 2 1.99963 -0.61230 7. LP ( 2) I 2 1.98247 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95452 -0.33424 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61230 10. LP ( 2) I 3 1.98247 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95452 -0.33424 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61230 13. LP ( 2) I 4 1.98247 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95452 -0.33424 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09044 16. RY*( 2) N 1 0.00104 0.98213 17. RY*( 3) N 1 0.00104 0.98213 18. RY*( 4) N 1 0.00037 1.48634 19. RY*( 5) N 1 0.00037 1.48634 20. RY*( 6) N 1 0.00031 0.68868 21. RY*( 7) N 1 0.00022 1.64433 22. RY*( 8) N 1 0.00022 1.64433 23. RY*( 9) N 1 0.00000 1.57292 24. RY*( 1) I 2 0.00070 1.52483 25. RY*( 2) I 2 0.00052 0.41290 26. RY*( 3) I 2 0.00026 1.99037 27. RY*( 4) I 2 0.00001 6.75953 28. RY*( 1) I 3 0.00070 1.52483 29. RY*( 2) I 3 0.00052 0.41290 30. RY*( 3) I 3 0.00026 1.99037 31. RY*( 4) I 3 0.00001 6.75953 32. RY*( 1) I 4 0.00070 1.52483 33. RY*( 2) I 4 0.00052 0.41290 34. RY*( 3) I 4 0.00026 1.99037 35. RY*( 4) I 4 0.00001 6.75953 36. BD*( 1) N 1 - I 2 0.06213 -0.09556 37. BD*( 1) N 1 - I 3 0.06213 -0.09556 38. BD*( 1) N 1 - I 4 0.06213 -0.09556 ------------------------------- Total Lewis 165.80419 ( 99.8820%) Valence non-Lewis 0.18639 ( 0.1123%) Rydberg non-Lewis 0.00941 ( 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 --- -12.3847 -12.3783 -5.6131 -0.0040 0.0194 0.0711 Low frequencies --- 100.9307 100.9314 147.2333 Diagonal vibrational polarizability: 12.6067822 12.6094481 1.3379040 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 -- 100.9306 100.9314 147.2333 Red. masses -- 115.8900 115.8906 103.2302 Frc consts -- 0.6956 0.6956 1.3185 IR Inten -- 1.0251 1.0245 0.8947 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 -- 356.3707 466.0255 466.0259 Red. masses -- 14.8474 14.7162 14.7162 Frc consts -- 1.1110 1.8831 1.8831 IR Inten -- 1.0720 79.8851 79.9193 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 4 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2953.909302953.909305863.65315 X -0.56812 0.82295 0.00000 Y 0.82295 0.56812 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02932 0.02932 0.01477 Rotational constants (GHZ): 0.61097 0.61097 0.30778 Zero-point vibrational energy 9794.5 (Joules/Mol) 2.34095 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.22 145.22 211.84 512.74 670.51 (Kelvin) 670.51 Zero-point correction= 0.003731 (Hartree/Particle) Thermal correction to Energy= 0.009532 Thermal correction to Enthalpy= 0.010476 Thermal correction to Gibbs Free Energy= -0.030455 Sum of electronic and zero-point Energies= -88.804858 Sum of electronic and thermal Energies= -88.799056 Sum of electronic and thermal Enthalpies= -88.798112 Sum of electronic and thermal Free Energies= -88.839043 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.982 15.977 86.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.120 Vibrational 4.204 10.015 12.216 Vibration 1 0.604 1.948 3.436 Vibration 2 0.604 1.948 3.436 Vibration 3 0.617 1.906 2.708 Vibration 4 0.732 1.562 1.138 Vibration 5 0.823 1.325 0.749 Vibration 6 0.823 1.325 0.749 Q Log10(Q) Ln(Q) Total Bot 0.101890D+15 14.008133 32.254918 Total V=0 0.529734D+16 15.724058 36.205981 Vib (Bot) 0.387314D+00 -0.411937 -0.948519 Vib (Bot) 1 0.203299D+01 0.308135 0.709506 Vib (Bot) 2 0.203297D+01 0.308131 0.709499 Vib (Bot) 3 0.137829D+01 0.139339 0.320840 Vib (Bot) 4 0.515565D+00 -0.287717 -0.662493 Vib (Bot) 5 0.363152D+00 -0.439912 -1.012935 Vib (Bot) 6 0.363151D+00 -0.439913 -1.012936 Vib (V=0) 0.201367D+02 1.303988 3.002544 Vib (V=0) 1 0.259357D+01 0.413898 0.953035 Vib (V=0) 2 0.259356D+01 0.413896 0.953030 Vib (V=0) 3 0.196618D+01 0.293622 0.676090 Vib (V=0) 4 0.121820D+01 0.085717 0.197372 Vib (V=0) 5 0.111796D+01 0.048428 0.111509 Vib (V=0) 6 0.111796D+01 0.048428 0.111509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853506D+06 5.931206 13.657108 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000013421 2 53 0.000000000 -0.000088118 -0.000004474 3 53 0.000076312 0.000044059 -0.000004474 4 53 -0.000076312 0.000044059 -0.000004474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088118 RMS 0.000044285 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 0.10886 Y1 0.00000 0.10886 Z1 0.00000 0.00001 0.06333 X2 -0.01572 0.00000 0.00000 0.01872 Y2 0.00000 -0.05685 0.01612 0.00000 0.08586 Z2 0.00000 0.02397 -0.02110 0.00000 -0.01791 X3 -0.04657 -0.01781 -0.01396 -0.00150 -0.01077 Y3 -0.01781 -0.02600 -0.00806 -0.01176 -0.01451 Z3 -0.02076 -0.01199 -0.02111 0.00298 0.00090 X4 -0.04657 0.01781 0.01396 -0.00150 0.01077 Y4 0.01781 -0.02600 -0.00806 0.01176 -0.01451 Z4 0.02076 -0.01199 -0.02111 -0.00298 0.00090 Z2 X3 Y3 Z3 X4 Z2 0.01182 X3 0.00071 0.06908 Y3 -0.00303 0.02907 0.03551 Z3 0.00464 0.01551 0.00896 0.01182 X4 -0.00071 -0.02101 0.00050 0.00227 0.06908 Y4 -0.00303 -0.00050 0.00500 0.00213 -0.02907 Z4 0.00464 -0.00227 0.00213 0.00464 -0.01551 Y4 Z4 Y4 0.03551 Z4 0.00896 0.01182 ITU= 0 Eigenvalues --- 0.04469 0.04469 0.06515 0.13830 0.16950 Eigenvalues --- 0.16950 Angle between quadratic step and forces= 21.01 degrees. ClnCor: largest displacement from symmetrization is 3.91D-08 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 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 1.22475 0.00001 0.00000 0.00065 0.00065 1.22540 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92457 -0.00009 0.00000 -0.00086 -0.00086 3.92371 Z2 -0.05392 0.00000 0.00000 -0.00022 -0.00022 -0.05414 X3 -3.39878 0.00008 0.00000 0.00074 0.00074 -3.39803 Y3 -1.96228 0.00004 0.00000 0.00043 0.00043 -1.96186 Z3 -0.05392 0.00000 0.00000 -0.00022 -0.00022 -0.05414 X4 3.39878 -0.00008 0.00000 -0.00074 -0.00074 3.39803 Y4 -1.96228 0.00004 0.00000 0.00043 0.00043 -1.96186 Z4 -0.05392 0.00000 0.00000 -0.00022 -0.00022 -0.05414 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.191918D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-033|Freq|RB3LYP|Gen|I3N1|HJC3917|09-May -2019|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=rea d||NI3 pp Freq||0,1|N,0.,0.0000003193,0.64811|I,0.0000001282,2.076793, -0.028533|I,-1.798555284,-1.0383959101,-0.028533|I,1.7985551558,-1.038 3961321,-0.028533||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8085885| RMSD=3.125e-010|RMSF=4.429e-005|ZeroPoint=0.0037305|Thermal=0.0095322| Dipole=0.,0.,-0.5150861|DipoleDeriv=1.0254324,0.,0.,0.,1.0256649,-0.00 00342,0.,-0.0002028,-0.1391799,0.074264,0.,0.,0.,-0.7580554,0.1570817, 0.,0.3100336,0.0463603,-0.5499119,-0.360369,-0.1360256,-0.3604443,-0.1 338103,-0.0785323,-0.268458,-0.1549661,0.046385,-0.5499118,0.3603691,0 .1360256,0.3604443,-0.1338104,-0.0785323,0.268458,-0.1549661,0.046385| Polar=96.425105,0.,96.4257207,0.,-0.0014027,13.1387019|PG=C03V [C3(N1) ,3SGV(I1)]|NImag=0||0.10886189,0.,0.10886209,0.,0.00000720,0.06332605, -0.01571899,0.,0.,0.01872244,0.,-0.05685052,0.01611516,0.,0.08586159,0 .,0.02397279,-0.02110427,0.,-0.01791180,0.01181956,-0.04656955,-0.0178 0936,-0.01395697,-0.00149987,-0.01076697,0.00071225,0.06907680,-0.0178 0818,-0.02600383,-0.00805938,-0.01176270,-0.01450738,-0.00303008,0.029 07210,0.03550722,-0.02076103,-0.01198819,-0.02110758,0.00298025,0.0008 9821,0.00464236,0.01551207,0.00895590,0.01181956,-0.04656954,0.0178093 7,0.01395697,-0.00149987,0.01076697,-0.00071225,-0.02101114,0.00049786 ,0.00226800,0.06907680,0.01780819,-0.02600383,-0.00805938,0.01176270,- 0.01450739,-0.00303008,-0.00049786,0.00500389,0.00213187,-0.02907211,0 .03550723,0.02076103,-0.01198820,-0.02110758,-0.00298025,0.00089821,0. 00464236,-0.00226800,0.00213187,0.00464236,-0.01551207,0.00895590,0.01 181956||0.,0.,-0.00001342,0.,0.00008812,0.00000447,-0.00007631,-0.0000 4406,0.00000447,0.00007631,-0.00004406,0.00000447|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:25:34 2019.