Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056611/Gau-29261.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056611/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29290. 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: ES64L-G09RevD.01 24-Apr-2013 9-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.154097.pbs/rwf ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=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=3,18=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 optimisation ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.75915 I 0. 1.86889 -0.03342 I -1.6185 -0.93444 -0.03342 I 1.6185 -0.93444 -0.03342 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 0.759146 2 53 0 0.000000 1.868886 -0.033422 3 53 0 -1.618503 -0.934443 -0.033422 4 53 0 1.618503 -0.934443 -0.033422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237006 0.000000 4 I 2.030000 3.237006 3.237006 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 0.759146 2 53 0 0.000000 1.868886 -0.033422 3 53 0 -1.618503 -0.934443 -0.033422 4 53 0 1.618503 -0.934443 -0.033422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505684 0.7505684 0.3800733 Standard basis: LANL2DZ (5D, 7F) There are 21 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 21 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 33 basis functions, 61 primitive gaussians, 33 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 62.3509101392 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= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 33 RedAO= T EigKep= 6.36D-02 NBF= 21 12 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 21 12 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= 5.91D+03 ExpMxC= 2.05D+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. 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) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1041667. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.7625139730 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.3793 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 33 NBasis= 33 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 33 NOA= 14 NOB= 14 NVA= 19 NVB= 19 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 5 Len= 102 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. 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=1019062. 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= 2.96D-15 1.11D-08 XBig12= 9.74D+01 5.08D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.96D-15 1.11D-08 XBig12= 1.64D+01 1.12D+00. 9 vectors produced by pass 2 Test12= 2.96D-15 1.11D-08 XBig12= 7.68D-01 4.21D-01. 9 vectors produced by pass 3 Test12= 2.96D-15 1.11D-08 XBig12= 6.54D-03 2.96D-02. 9 vectors produced by pass 4 Test12= 2.96D-15 1.11D-08 XBig12= 2.01D-05 1.18D-03. 9 vectors produced by pass 5 Test12= 2.96D-15 1.11D-08 XBig12= 4.10D-08 7.99D-05. 4 vectors produced by pass 6 Test12= 2.96D-15 1.11D-08 XBig12= 5.08D-11 2.09D-06. 2 vectors produced by pass 7 Test12= 2.96D-15 1.11D-08 XBig12= 3.84D-14 7.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 60 with 9 vectors. Isotropic polarizability for W= 0.000000 53.19 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) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43226 -0.95740 -0.72010 -0.72010 -0.62872 Alpha occ. eigenvalues -- -0.44918 -0.44918 -0.40584 -0.31778 -0.31778 Alpha occ. eigenvalues -- -0.27523 -0.27523 -0.25808 -0.25606 Alpha virt. eigenvalues -- -0.15248 -0.06659 -0.06659 0.32340 0.32340 Alpha virt. eigenvalues -- 0.33990 0.37063 0.37063 0.38423 0.40190 Alpha virt. eigenvalues -- 0.40190 0.42806 0.52107 0.56628 0.56628 Alpha virt. eigenvalues -- 1.08065 8.47118 10.63760 10.63760 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.43226 -0.95740 -0.72010 -0.72010 -0.62872 1 1 N 1S 0.99819 -0.19167 0.00000 0.00000 -0.12360 2 2S 0.01030 0.36901 0.00000 0.00000 0.25992 3 3S -0.00584 0.45143 0.00000 0.00000 0.38894 4 4PX 0.00000 0.00000 -0.20779 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.20779 0.00000 6 4PZ -0.00229 -0.14541 0.00000 0.00000 -0.02722 7 5PX 0.00000 0.00000 -0.06002 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.06002 0.00000 9 5PZ 0.00201 -0.08807 0.00000 0.00000 -0.02282 10 2 I 1S 0.00011 0.09357 0.00000 0.30811 -0.20740 11 2S 0.00077 0.10612 0.00000 0.48502 -0.36274 12 3PX 0.00000 0.00000 -0.03069 0.00000 0.00000 13 3PY -0.00048 -0.06936 0.00000 -0.06134 -0.05394 14 3PZ 0.00012 0.01789 0.00000 0.02405 0.04128 15 4PX 0.00000 0.00000 -0.00150 0.00000 0.00000 16 4PY -0.00046 0.00695 0.00000 -0.02375 -0.00411 17 4PZ 0.00003 0.00233 0.00000 -0.00772 0.01592 18 3 I 1S 0.00011 0.09357 0.26683 -0.15405 -0.20740 19 2S 0.00077 0.10612 0.42004 -0.24251 -0.36274 20 3PX 0.00042 0.06007 0.03833 -0.03985 0.04671 21 3PY 0.00024 0.03468 0.03985 0.00769 0.02697 22 3PZ 0.00012 0.01789 0.02083 -0.01203 0.04128 23 4PX 0.00040 -0.00602 0.01743 -0.01093 0.00356 24 4PY 0.00023 -0.00347 0.01093 -0.00481 0.00205 25 4PZ 0.00003 0.00233 -0.00669 0.00386 0.01592 26 4 I 1S 0.00011 0.09357 -0.26683 -0.15405 -0.20740 27 2S 0.00077 0.10612 -0.42004 -0.24251 -0.36274 28 3PX -0.00042 -0.06007 0.03833 0.03985 -0.04671 29 3PY 0.00024 0.03468 -0.03985 0.00769 0.02697 30 3PZ 0.00012 0.01789 -0.02083 -0.01203 0.04128 31 4PX -0.00040 0.00602 0.01743 0.01093 -0.00356 32 4PY 0.00023 -0.00347 -0.01093 -0.00481 0.00205 33 4PZ 0.00003 0.00233 0.00669 0.00386 0.01592 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.44918 -0.44918 -0.40584 -0.31778 -0.31778 1 1 N 1S 0.00000 0.00000 -0.05567 0.00000 0.00000 2 2S 0.00000 0.00000 0.14886 0.00000 0.00000 3 3S 0.00000 0.00000 0.12106 0.00000 0.00000 4 4PX 0.46909 0.00000 0.00000 -0.14354 0.00000 5 4PY 0.00000 0.46909 0.00000 0.00000 -0.14354 6 4PZ 0.00000 0.00000 0.42729 0.00000 0.00000 7 5PX 0.24392 0.00000 0.00000 -0.05241 0.00000 8 5PY 0.00000 0.24392 0.00000 0.00000 -0.05241 9 5PZ 0.00000 0.00000 0.26082 0.00000 0.00000 10 2 I 1S 0.00000 -0.12065 0.03134 0.00000 -0.00989 11 2S 0.00000 -0.27486 0.08743 0.00000 -0.01484 12 3PX 0.13098 0.00000 0.00000 0.37992 0.00000 13 3PY 0.00000 -0.26558 0.14150 0.00000 0.01450 14 3PZ 0.00000 0.14571 0.15890 0.00000 -0.26055 15 4PX 0.06204 0.00000 0.00000 0.33120 0.00000 16 4PY 0.00000 -0.12147 0.09772 0.00000 -0.01929 17 4PZ 0.00000 0.04380 0.10880 0.00000 -0.20185 18 3 I 1S 0.10448 0.06032 0.03134 0.00857 0.00495 19 2S 0.23803 0.13743 0.08743 0.01285 0.00742 20 3PX -0.16644 -0.17172 -0.12254 0.10585 -0.15823 21 3PY -0.17172 0.03184 -0.07075 -0.15823 0.28856 22 3PZ -0.12619 -0.07285 0.15890 0.22564 0.13027 23 4PX -0.07559 -0.07946 -0.08462 0.06833 -0.15177 24 4PY -0.07946 0.01616 -0.04886 -0.15177 0.24358 25 4PZ -0.03793 -0.02190 0.10880 0.17481 0.10093 26 4 I 1S -0.10448 0.06032 0.03134 -0.00857 0.00495 27 2S -0.23803 0.13743 0.08743 -0.01285 0.00742 28 3PX -0.16644 0.17172 0.12254 0.10585 0.15823 29 3PY 0.17172 0.03184 -0.07075 0.15823 0.28856 30 3PZ 0.12619 -0.07285 0.15890 -0.22564 0.13027 31 4PX -0.07559 0.07946 0.08462 0.06833 0.15177 32 4PY 0.07946 0.01616 -0.04886 0.15177 0.24358 33 4PZ 0.03793 -0.02190 0.10880 -0.17481 0.10093 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.27523 -0.27523 -0.25808 -0.25606 -0.15248 1 1 N 1S 0.00000 0.00000 0.00000 -0.06597 -0.09450 2 2S 0.00000 0.00000 0.00000 0.16152 0.16563 3 3S 0.00000 0.00000 0.00000 0.22959 0.73710 4 4PX 0.00000 0.08863 0.00000 0.00000 0.00000 5 4PY -0.08863 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.42931 -0.39865 7 5PX 0.00000 0.02773 0.00000 0.00000 0.00000 8 5PY -0.02773 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.29149 -0.30098 10 2 I 1S -0.01532 0.00000 0.00000 -0.01067 -0.03763 11 2S -0.04203 0.00000 0.00000 0.00577 -0.10663 12 3PX 0.00000 -0.21824 0.36328 0.00000 0.00000 13 3PY 0.27907 0.00000 0.00000 0.01623 0.26358 14 3PZ 0.34550 0.00000 0.00000 -0.27287 -0.08246 15 4PX 0.00000 -0.21066 0.33401 0.00000 0.00000 16 4PY 0.24547 0.00000 0.00000 -0.02162 0.37197 17 4PZ 0.31624 0.00000 0.00000 -0.25737 -0.10820 18 3 I 1S 0.00766 -0.01326 0.00000 -0.01067 -0.03763 19 2S 0.02102 -0.03640 0.00000 0.00577 -0.10663 20 3PX 0.02634 -0.26386 -0.18164 -0.01406 -0.22826 21 3PY 0.23345 -0.02634 0.31461 -0.00811 -0.13179 22 3PZ -0.17275 0.29921 0.00000 -0.27287 -0.08246 23 4PX 0.01507 -0.23677 -0.16700 0.01872 -0.32213 24 4PY 0.21937 -0.01507 0.28926 0.01081 -0.18598 25 4PZ -0.15812 0.27387 0.00000 -0.25737 -0.10820 26 4 I 1S 0.00766 0.01326 0.00000 -0.01067 -0.03763 27 2S 0.02102 0.03640 0.00000 0.00577 -0.10663 28 3PX -0.02634 -0.26386 -0.18164 0.01406 0.22826 29 3PY 0.23345 0.02634 -0.31461 -0.00811 -0.13179 30 3PZ -0.17275 -0.29921 0.00000 -0.27287 -0.08246 31 4PX -0.01507 -0.23677 -0.16700 -0.01872 0.32213 32 4PY 0.21937 0.01507 -0.28926 0.01081 -0.18598 33 4PZ -0.15812 -0.27387 0.00000 -0.25737 -0.10820 16 17 18 19 20 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.06659 -0.06659 0.32340 0.32340 0.33990 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00074 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05777 3 3S 0.00000 0.00000 0.00000 0.00000 0.37890 4 4PX 0.55302 0.00000 0.00000 -0.23861 0.00000 5 4PY 0.00000 0.55302 -0.23861 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.15912 7 5PX 0.67204 0.00000 0.00000 0.31012 0.00000 8 5PY 0.00000 0.67204 0.31012 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.03662 10 2 I 1S 0.00000 -0.12160 -0.08997 0.00000 -0.01298 11 2S 0.00000 -0.44602 -0.34834 0.00000 -0.02733 12 3PX -0.01884 0.00000 0.00000 -0.44290 0.00000 13 3PY 0.00000 0.31055 -0.94490 0.00000 -0.03102 14 3PZ 0.00000 -0.15426 0.19663 0.00000 0.74903 15 4PX -0.06943 0.00000 0.00000 0.55220 0.00000 16 4PY 0.00000 0.68263 1.39927 0.00000 0.08844 17 4PZ 0.00000 -0.34972 -0.26249 0.00000 -0.73317 18 3 I 1S 0.10531 0.06080 0.04498 0.07792 -0.01298 19 2S 0.38627 0.22301 0.17417 0.30167 -0.02733 20 3PX 0.22820 0.14263 -0.21738 -0.81940 0.02687 21 3PY 0.14263 0.06351 -0.56840 -0.21738 0.01551 22 3PZ 0.13359 0.07713 -0.09831 -0.17028 0.74903 23 4PX 0.49462 0.32565 0.36679 1.18750 -0.07659 24 4PY 0.32565 0.11858 0.76397 0.36679 -0.04422 25 4PZ 0.30286 0.17486 0.13124 0.22732 -0.73317 26 4 I 1S -0.10531 0.06080 0.04498 -0.07792 -0.01298 27 2S -0.38627 0.22301 0.17417 -0.30167 -0.02733 28 3PX 0.22820 -0.14263 0.21738 -0.81940 -0.02687 29 3PY -0.14263 0.06351 -0.56840 0.21738 0.01551 30 3PZ -0.13359 0.07713 -0.09831 0.17028 0.74903 31 4PX 0.49462 -0.32565 -0.36679 1.18750 0.07659 32 4PY -0.32565 0.11858 0.76397 -0.36679 -0.04422 33 4PZ -0.30286 0.17486 0.13124 -0.22732 -0.73317 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.37063 0.37063 0.38423 0.40190 0.40190 1 1 N 1S 0.00000 0.00000 0.01505 0.00000 0.00000 2 2S 0.00000 0.00000 -0.27449 0.00000 0.00000 3 3S 0.00000 0.00000 0.87018 0.00000 0.00000 4 4PX 0.28920 0.00000 0.00000 0.00000 0.06308 5 4PY 0.00000 0.28920 0.00000 -0.06308 0.00000 6 4PZ 0.00000 0.00000 0.53284 0.00000 0.00000 7 5PX -0.58472 0.00000 0.00000 0.00000 -0.09593 8 5PY 0.00000 -0.58472 0.00000 0.09593 0.00000 9 5PZ 0.00000 0.00000 -0.73159 0.00000 0.00000 10 2 I 1S 0.00000 0.00132 0.00148 -0.00989 0.00000 11 2S 0.00000 0.15111 -0.06035 -0.05178 0.00000 12 3PX 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0.00633 0.00694 0.00044 24 4PY 0.00146 0.00633 -0.00663 0.00231 -0.00262 25 4PZ -0.00757 0.00447 0.00149 -0.02446 0.00000 26 4 I 1S -0.00006 -0.00529 -0.00176 -0.00047 -0.00001 27 2S -0.00335 -0.02316 -0.00772 -0.00852 -0.00021 28 3PX 0.00979 0.02103 0.01594 0.01562 0.00002 29 3PY 0.00326 0.01594 -0.00166 0.00521 -0.00020 30 3PZ -0.00034 0.01309 0.00436 -0.00790 0.00000 31 4PX 0.00438 0.00440 0.00633 0.00694 0.00044 32 4PY 0.00146 0.00633 -0.00663 0.00231 -0.00262 33 4PZ -0.00757 0.00447 0.00149 -0.02446 0.00000 11 12 13 14 15 11 2S 0.92659 12 3PX 0.00000 0.68407 13 3PY 0.00000 0.00000 0.36078 14 3PZ 0.00000 0.00000 0.00000 0.62160 15 4PX 0.00000 0.43665 0.00000 0.00000 0.53897 16 4PY 0.00000 0.00000 0.16688 0.00000 0.00000 17 4PZ 0.00000 0.00000 0.00000 0.37137 0.00000 18 3 I 1S -0.00021 -0.00011 -0.00008 0.00000 -0.00153 19 2S -0.00096 -0.00177 -0.00089 0.00000 -0.00632 20 3PX 0.00044 -0.00011 -0.00094 0.00000 -0.00071 21 3PY -0.00310 -0.00117 -0.00231 0.00000 -0.00935 22 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 23 4PX 0.00217 -0.00024 -0.00243 0.00000 0.00005 24 4PY -0.01048 -0.00786 -0.01427 0.00000 -0.02121 25 4PZ 0.00000 0.00000 0.00000 0.00032 0.00000 26 4 I 1S -0.00021 -0.00011 -0.00008 0.00000 -0.00153 27 2S -0.00096 -0.00177 -0.00089 0.00000 -0.00632 28 3PX 0.00044 -0.00011 -0.00094 0.00000 -0.00071 29 3PY -0.00310 -0.00117 -0.00231 0.00000 -0.00935 30 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 31 4PX 0.00217 -0.00024 -0.00243 0.00000 0.00005 32 4PY -0.01048 -0.00786 -0.01427 0.00000 -0.02121 33 4PZ 0.00000 0.00000 0.00000 0.00032 0.00000 16 17 18 19 20 16 4PY 0.17206 17 4PZ 0.00000 0.44214 18 3 I 1S -0.00066 0.00000 0.32536 19 2S -0.00199 0.00000 0.43928 0.92659 20 3PX -0.00391 0.00000 0.00000 0.00000 0.44161 21 3PY -0.01083 0.00000 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00032 0.00000 0.00000 0.00000 23 4PX -0.00372 0.00000 0.00000 0.00000 0.23432 24 4PY -0.02304 0.00000 0.00000 0.00000 0.00000 25 4PZ 0.00000 0.00194 0.00000 0.00000 0.00000 26 4 I 1S -0.00066 0.00000 -0.00001 -0.00021 -0.00019 27 2S -0.00199 0.00000 -0.00021 -0.00096 -0.00266 28 3PX -0.00391 0.00000 -0.00019 -0.00266 -0.00447 29 3PY -0.01083 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00032 0.00000 0.00000 0.00000 31 4PX -0.00372 0.00000 -0.00219 -0.00831 -0.02447 32 4PY -0.02304 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00194 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PY 0.60325 22 3PZ 0.00000 0.62160 23 4PX 0.00000 0.00000 0.26379 24 4PY 0.36921 0.00000 0.00000 0.44724 25 4PZ 0.00000 0.37137 0.00000 0.00000 0.44214 26 4 I 1S 0.00000 0.00000 -0.00219 0.00000 0.00000 27 2S 0.00000 0.00000 -0.00831 0.00000 0.00000 28 3PX 0.00000 0.00000 -0.02447 0.00000 0.00000 29 3PY -0.00006 0.00000 0.00000 -0.00033 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00032 31 4PX 0.00000 0.00000 -0.04705 0.00000 0.00000 32 4PY -0.00033 0.00000 0.00000 -0.00087 0.00000 33 4PZ 0.00000 0.00032 0.00000 0.00000 0.00194 26 27 28 29 30 26 4 I 1S 0.32536 27 2S 0.43928 0.92659 28 3PX 0.00000 0.00000 0.44161 29 3PY 0.00000 0.00000 0.00000 0.60325 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.62160 31 4PX 0.00000 0.00000 0.23432 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.36921 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.37137 31 32 33 31 4PX 0.26379 32 4PY 0.00000 0.44724 33 4PZ 0.00000 0.00000 0.44214 Gross orbital populations: 1 1 1 N 1S 1.99883 2 2S 0.89475 3 3S 1.08365 4 4PX 0.84297 5 4PY 0.84297 6 4PZ 1.06402 7 5PX 0.34836 8 5PY 0.34836 9 5PZ 0.55244 10 2 I 1S 0.74040 11 2S 1.23765 12 3PX 1.10067 13 3PY 0.63864 14 3PZ 1.01164 15 4PX 0.88448 16 4PY 0.28636 17 4PZ 0.77469 18 3 I 1S 0.74040 19 2S 1.23765 20 3PX 0.75415 21 3PY 0.98516 22 3PZ 1.01164 23 4PX 0.43589 24 4PY 0.73495 25 4PZ 0.77469 26 4 I 1S 0.74040 27 2S 1.23765 28 3PX 0.75415 29 3PY 0.98516 30 3PZ 1.01164 31 4PX 0.43589 32 4PY 0.73495 33 4PZ 0.77469 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.887348 0.029673 0.029673 0.029673 2 I 0.029673 6.899945 -0.127536 -0.127536 3 I 0.029673 -0.127536 6.899945 -0.127536 4 I 0.029673 -0.127536 -0.127536 6.899945 Mulliken charges: 1 1 N -0.976366 2 I 0.325455 3 I 0.325455 4 I 0.325455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.976366 2 I 0.325455 3 I 0.325455 4 I 0.325455 APT charges: 1 1 N 0.169331 2 I -0.056399 3 I -0.056433 4 I -0.056433 Sum of APT charges = 0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.169331 2 I -0.056399 3 I -0.056433 4 I -0.056433 Electronic spatial extent (au): = 420.9894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2766 Tot= 2.2766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7693 YY= -62.7693 ZZ= -68.9143 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0483 YY= 2.0483 ZZ= -4.0967 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 12.8399 ZZZ= -11.7380 XYY= 0.0000 XXY= -12.8399 XXZ= -11.2415 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.2415 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.6999 YYYY= -684.6999 ZZZZ= -139.1675 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -14.3061 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.2333 XXZZ= -144.5016 YYZZ= -144.5016 XXYZ= 14.3061 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235091013916D+01 E-N=-3.177284597982D+02 KE= 6.435560409265D+01 Symmetry A' KE= 5.805869912925D+01 Symmetry A" KE= 6.296904963395D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.432257 22.058154 2 (A1)--O -0.957403 1.433163 3 (E)--O -0.720099 0.479836 4 (E)--O -0.720099 0.479836 5 (A1)--O -0.628723 0.927991 6 (E)--O -0.449180 0.989536 7 (E)--O -0.449180 0.989536 8 (A1)--O -0.405838 0.937156 9 (E)--O -0.317776 0.528004 10 (E)--O -0.317776 0.528004 11 (E)--O -0.275233 0.565974 12 (E)--O -0.275233 0.565974 13 (A2)--O -0.258076 0.585103 14 (A1)--O -0.256063 1.109536 15 (A1)--V -0.152482 1.199012 16 (E)--V -0.066590 1.320759 17 (E)--V -0.066590 1.320759 18 (E)--V 0.323405 0.921994 19 (E)--V 0.323405 0.921994 20 (A1)--V 0.339896 0.876799 21 (E)--V 0.370632 1.005274 22 (E)--V 0.370632 1.005274 23 (A1)--V 0.384229 1.367246 24 (E)--V 0.401904 0.877376 25 (E)--V 0.401904 0.877376 26 (A2)--V 0.428059 0.866519 27 (A1)--V 0.521073 1.887238 28 (E)--V 0.566282 2.068845 29 (E)--V 0.566282 2.068845 30 (A1)--V 1.080647 3.208303 31 (A1)--V 8.471175 2.445473 32 (E)--V 10.637600 2.708254 33 (E)--V 10.637600 2.708254 Total kinetic energy from orbitals= 6.435560409265D+01 Exact polarizability: 70.924 0.000 70.923 0.000 0.000 17.725 Approx polarizability: 95.825 0.000 95.825 0.000 0.000 31.649 ******************************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 optimisation Storage needed: 3453 in NPA, 4480 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.32563 2 N 1 S Val( 2S) 1.79310 -0.82876 3 N 1 S Ryd( 3S) 0.00051 1.03862 4 N 1 px Val( 2p) 1.33818 -0.34928 5 N 1 px Ryd( 3p) 0.00194 0.75489 6 N 1 py Val( 2p) 1.33818 -0.34928 7 N 1 py Ryd( 3p) 0.00194 0.75489 8 N 1 pz Val( 2p) 1.64719 -0.34101 9 N 1 pz Ryd( 3p) 0.00110 0.51203 10 I 2 S Val( 5S) 1.90961 -0.65275 11 I 2 S Ryd( 6S) 0.00077 9.63058 12 I 2 px Val( 5p) 1.98587 -0.29744 13 I 2 px Ryd( 6p) 0.00182 0.41086 14 I 2 py Val( 5p) 0.93816 -0.24698 15 I 2 py Ryd( 6p) 0.00394 0.45943 16 I 2 pz Val( 5p) 1.78322 -0.28134 17 I 2 pz Ryd( 6p) 0.00257 0.38086 18 I 3 S Val( 5S) 1.90961 -0.65275 19 I 3 S Ryd( 6S) 0.00077 9.63058 20 I 3 px Val( 5p) 1.20009 -0.25960 21 I 3 px Ryd( 6p) 0.00341 0.44729 22 I 3 py Val( 5p) 1.72394 -0.28483 23 I 3 py Ryd( 6p) 0.00235 0.42300 24 I 3 pz Val( 5p) 1.78322 -0.28134 25 I 3 pz Ryd( 6p) 0.00257 0.38086 26 I 4 S Val( 5S) 1.90961 -0.65275 27 I 4 S Ryd( 6S) 0.00077 9.63058 28 I 4 px Val( 5p) 1.20009 -0.25960 29 I 4 px Ryd( 6p) 0.00341 0.44729 30 I 4 py Val( 5p) 1.72394 -0.28483 31 I 4 py Ryd( 6p) 0.00235 0.42300 32 I 4 pz Val( 5p) 1.78322 -0.28134 33 I 4 pz Ryd( 6p) 0.00257 0.38086 [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 -1.12209 1.99995 6.11666 0.00548 8.12209 I 2 0.37403 46.00000 6.61686 0.00911 52.62597 I 3 0.37403 46.00000 6.61686 0.00911 52.62597 I 4 0.37403 46.00000 6.61686 0.00911 52.62597 ======================================================================= * Total * 0.00000 139.99995 25.96723 0.03282 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9974% of 2) Valence 25.96723 ( 99.8740% of 26) Natural Minimal Basis 165.96718 ( 99.9802% of 166) Natural Rydberg Basis 0.03282 ( 0.0198% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.79)2p( 4.32) I 2 [core]5S( 1.91)5p( 4.71)6p( 0.01) I 3 [core]5S( 1.91)5p( 4.71)6p( 0.01) I 4 [core]5S( 1.91)5p( 4.71)6p( 0.01) 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) 1.90 165.86419 0.13581 1 3 0 10 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.997% of 2) Valence Lewis 25.86424 ( 99.478% of 26) ================== ============================ Total Lewis 165.86419 ( 99.918% of 166) ----------------------------------------------------- Valence non-Lewis 0.11983 ( 0.072% of 166) Rydberg non-Lewis 0.01598 ( 0.010% of 166) ================== ============================ Total non-Lewis 0.13581 ( 0.082% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99628) BD ( 1) N 1 - I 2 ( 68.13%) 0.8254* N 1 s( 12.31%)p 7.12( 87.69%) 0.0000 0.3509 -0.0006 0.0000 0.0000 0.8165 0.0074 -0.4585 0.0068 ( 31.87%) 0.5645* I 2 s( 6.06%)p15.51( 93.94%) 0.2443 0.0301 0.0000 0.0000 -0.8842 0.0724 0.3889 -0.0344 2. (1.99628) BD ( 1) N 1 - I 3 ( 68.13%) 0.8254* N 1 s( 12.31%)p 7.12( 87.69%) 0.0000 -0.3509 0.0006 0.7071 0.0064 0.4082 0.0037 0.4585 -0.0068 ( 31.87%) 0.5645* I 3 s( 6.06%)p15.51( 93.94%) -0.2443 -0.0301 -0.7657 0.0627 -0.4421 0.0362 -0.3889 0.0344 3. (1.99628) BD ( 1) N 1 - I 4 ( 68.13%) 0.8254* N 1 s( 12.31%)p 7.12( 87.69%) 0.0000 0.3509 -0.0006 0.7071 0.0064 -0.4082 -0.0037 -0.4585 0.0068 ( 31.87%) 0.5645* I 4 s( 6.06%)p15.51( 93.94%) 0.2443 0.0301 -0.7657 0.0627 0.4421 -0.0362 0.3889 -0.0344 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 5. (1.99825) LP ( 1) N 1 s( 63.07%)p 0.59( 36.93%) 0.0000 0.7941 0.0016 0.0000 0.0000 0.0000 0.0000 0.6077 -0.0022 6. (1.99955) LP ( 1) I 2 s( 55.53%)p 0.80( 44.47%) 0.7452 -0.0026 0.0000 0.0000 -0.0862 -0.0158 -0.6611 -0.0022 7. (1.98623) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0135 0.0000 0.0000 0.0000 0.0000 8. (1.97327) LP ( 3) I 2 s( 38.50%)p 1.60( 61.50%) 0.6205 -0.0003 0.0000 0.0000 0.4528 0.0031 0.6402 0.0112 9. (1.99955) LP ( 1) I 3 s( 55.53%)p 0.80( 44.47%) 0.7452 -0.0026 0.0747 0.0137 0.0431 0.0079 -0.6611 -0.0022 10. (1.98623) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0068 0.8659 0.0117 0.0000 0.0000 11. (1.97327) LP ( 3) I 3 s( 38.50%)p 1.60( 61.50%) 0.6205 -0.0003 -0.3922 -0.0027 -0.2264 -0.0015 0.6402 0.0112 12. (1.99955) LP ( 1) I 4 s( 55.53%)p 0.80( 44.47%) 0.7452 -0.0026 -0.0747 -0.0137 0.0431 0.0079 -0.6611 -0.0022 13. (1.98623) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0068 0.8659 0.0117 0.0000 0.0000 14. (1.97327) LP ( 3) I 4 s( 38.50%)p 1.60( 61.50%) 0.6205 -0.0003 0.3922 0.0027 -0.2264 -0.0015 0.6402 0.0112 15. (0.00191) RY*( 1) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0090 1.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00191) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 1.0000 0.0000 0.0000 17. (0.00097) RY*( 3) N 1 s( 12.21%)p 7.19( 87.79%) 0.0000 -0.0053 0.3495 0.0000 0.0000 0.0000 0.0000 0.0093 0.9369 18. (0.00043) RY*( 4) N 1 s( 87.79%)p 0.14( 12.21%) 0.0000 0.0013 0.9370 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.3494 19. (0.00158) RY*( 1) I 2 s( 9.71%)p 9.29( 90.29%) -0.0004 0.3117 0.0000 0.0000 -0.0120 0.2087 -0.0082 0.9269 20. (0.00146) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0135 0.9999 0.0000 0.0000 0.0000 0.0000 21. (0.00053) RY*( 3) I 2 s( 28.31%)p 2.53( 71.69%) -0.0099 0.5319 0.0000 0.0000 0.0741 0.7660 -0.0401 -0.3507 22. (0.00002) RY*( 4) I 2 s( 61.90%)p 0.62( 38.10%) 23. (0.00158) RY*( 1) I 3 s( 9.71%)p 9.29( 90.29%) -0.0004 0.3117 0.0104 -0.1807 0.0060 -0.1043 -0.0082 0.9269 24. (0.00146) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0068 -0.5000 -0.0117 0.8659 0.0000 0.0000 25. (0.00053) RY*( 3) I 3 s( 28.31%)p 2.53( 71.69%) -0.0099 0.5319 -0.0642 -0.6634 -0.0371 -0.3830 -0.0401 -0.3507 26. (0.00002) RY*( 4) I 3 s( 61.90%)p 0.62( 38.10%) 27. (0.00158) RY*( 1) I 4 s( 9.71%)p 9.29( 90.29%) -0.0004 0.3117 -0.0104 0.1807 0.0060 -0.1043 -0.0082 0.9269 28. (0.00146) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0068 0.5000 -0.0117 0.8659 0.0000 0.0000 29. (0.00053) RY*( 3) I 4 s( 28.31%)p 2.53( 71.69%) -0.0099 0.5319 0.0642 0.6634 -0.0371 -0.3830 -0.0401 -0.3507 30. (0.00002) RY*( 4) I 4 s( 61.90%)p 0.62( 38.10%) 31. (0.03994) BD*( 1) N 1 - I 2 ( 31.87%) 0.5645* N 1 s( 12.31%)p 7.12( 87.69%) 0.0000 -0.3509 0.0006 0.0000 0.0000 -0.8165 -0.0074 0.4585 -0.0068 ( 68.13%) -0.8254* I 2 s( 6.06%)p15.51( 93.94%) -0.2443 -0.0301 0.0000 0.0000 0.8842 -0.0724 -0.3889 0.0344 32. (0.03994) BD*( 1) N 1 - I 3 ( 31.87%) 0.5645* N 1 s( 12.31%)p 7.12( 87.69%) 0.0000 0.3509 -0.0006 -0.7071 -0.0064 -0.4082 -0.0037 -0.4585 0.0068 ( 68.13%) -0.8254* I 3 s( 6.06%)p15.51( 93.94%) 0.2443 0.0301 0.7657 -0.0627 0.4421 -0.0362 0.3889 -0.0344 33. (0.03994) BD*( 1) N 1 - I 4 ( 31.87%) 0.5645* N 1 s( 12.31%)p 7.12( 87.69%) 0.0000 -0.3509 0.0006 -0.7071 -0.0064 0.4082 0.0037 0.4585 -0.0068 ( 68.13%) -0.8254* I 4 s( 6.06%)p15.51( 93.94%) -0.2443 -0.0301 0.7657 -0.0627 -0.4421 0.0362 -0.3889 0.0344 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 2 113.0 90.0 118.7 90.0 5.8 -- -- -- 2. BD ( 1) N 1 - I 3 113.0 210.0 118.7 210.0 5.8 -- -- -- 3. BD ( 1) N 1 - I 4 113.0 330.0 118.7 330.0 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 1) I 2 -- -- 171.3 270.0 -- -- -- -- 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 35.0 90.0 -- -- -- -- 9. LP ( 1) I 3 -- -- 171.3 30.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 35.0 210.0 -- -- -- -- 12. LP ( 1) I 4 -- -- 171.3 150.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 35.0 330.0 -- -- -- -- 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 1. BD ( 1) N 1 - I 2 / 23. RY*( 1) I 3 0.59 1.91 0.030 1. BD ( 1) N 1 - I 2 / 27. RY*( 1) I 4 0.59 1.91 0.030 2. BD ( 1) N 1 - I 3 / 19. RY*( 1) I 2 0.59 1.91 0.030 2. BD ( 1) N 1 - I 3 / 27. RY*( 1) I 4 0.59 1.91 0.030 3. BD ( 1) N 1 - I 4 / 19. RY*( 1) I 2 0.59 1.91 0.030 3. BD ( 1) N 1 - I 4 / 23. RY*( 1) I 3 0.59 1.91 0.030 7. LP ( 2) I 2 / 32. BD*( 1) N 1 - I 3 0.98 0.27 0.015 7. LP ( 2) I 2 / 33. BD*( 1) N 1 - I 4 0.98 0.27 0.015 8. LP ( 3) I 2 / 32. BD*( 1) N 1 - I 3 2.13 0.40 0.026 8. LP ( 3) I 2 / 33. BD*( 1) N 1 - I 4 2.13 0.40 0.026 10. LP ( 2) I 3 / 31. BD*( 1) N 1 - I 2 0.98 0.27 0.015 10. LP ( 2) I 3 / 33. BD*( 1) N 1 - I 4 0.98 0.27 0.015 11. LP ( 3) I 3 / 31. BD*( 1) N 1 - I 2 2.13 0.40 0.026 11. LP ( 3) I 3 / 33. BD*( 1) N 1 - I 4 2.13 0.40 0.026 13. LP ( 2) I 4 / 31. BD*( 1) N 1 - I 2 0.98 0.27 0.015 13. LP ( 2) I 4 / 32. BD*( 1) N 1 - I 3 0.98 0.27 0.015 14. LP ( 3) I 4 / 31. BD*( 1) N 1 - I 2 2.13 0.40 0.026 14. LP ( 3) I 4 / 32. BD*( 1) N 1 - I 3 2.13 0.40 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99628 -0.60383 23(v),27(v) 2. BD ( 1) N 1 - I 3 1.99628 -0.60383 19(v),27(v) 3. BD ( 1) N 1 - I 4 1.99628 -0.60383 19(v),23(v) 4. CR ( 1) N 1 1.99995 -14.32555 5. LP ( 1) N 1 1.99825 -0.57981 6. LP ( 1) I 2 1.99955 -0.51112 7. LP ( 2) I 2 1.98623 -0.29757 32(v),33(v) 8. LP ( 3) I 2 1.97327 -0.43122 32(v),33(v) 9. LP ( 1) I 3 1.99955 -0.51112 10. LP ( 2) I 3 1.98623 -0.29757 31(v),33(v) 11. LP ( 3) I 3 1.97327 -0.43122 31(v),33(v) 12. LP ( 1) I 4 1.99955 -0.51112 13. LP ( 2) I 4 1.98623 -0.29757 31(v),32(v) 14. LP ( 3) I 4 1.97327 -0.43122 31(v),32(v) 15. RY*( 1) N 1 0.00191 0.75565 16. RY*( 2) N 1 0.00191 0.75565 17. RY*( 3) N 1 0.00097 0.59405 18. RY*( 4) N 1 0.00043 0.95607 19. RY*( 1) I 2 0.00158 1.30415 20. RY*( 2) I 2 0.00146 0.41098 21. RY*( 3) I 2 0.00053 3.73105 22. RY*( 4) I 2 0.00002 5.39949 23. RY*( 1) I 3 0.00158 1.30415 24. RY*( 2) I 3 0.00146 0.41098 25. RY*( 3) I 3 0.00053 3.73105 26. RY*( 4) I 3 0.00002 5.39949 27. RY*( 1) I 4 0.00158 1.30415 28. RY*( 2) I 4 0.00146 0.41098 29. RY*( 3) I 4 0.00053 3.73105 30. RY*( 4) I 4 0.00002 5.39949 31. BD*( 1) N 1 - I 2 0.03994 -0.02858 32. BD*( 1) N 1 - I 3 0.03994 -0.02858 33. BD*( 1) N 1 - I 4 0.03994 -0.02858 ------------------------------- Total Lewis 165.86419 ( 99.9182%) Valence non-Lewis 0.11983 ( 0.0722%) Rydberg non-Lewis 0.01598 ( 0.0096%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 6 Len= 172 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. Full mass-weighted force constant matrix: Low frequencies --- -68.3958 -68.3924 -67.9323 -0.0150 -0.0022 0.0064 Low frequencies --- 132.5337 132.5340 185.9971 Diagonal vibrational polarizability: 0.8777274 0.8773363 1.5643397 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 -- 132.5186 132.5189 185.9971 Red. masses -- 101.7950 101.7960 40.1995 Frc consts -- 1.0532 1.0533 0.8194 IR Inten -- 0.2641 0.2639 1.9752 Atom AN X Y Z X Y Z X Y Z 1 7 -0.47 0.00 0.00 0.00 0.47 0.00 0.00 0.00 0.88 2 53 0.53 0.00 0.00 0.00 0.49 0.01 0.00 -0.28 -0.03 3 53 -0.24 -0.44 0.01 0.44 -0.27 -0.01 0.24 0.14 -0.03 4 53 -0.24 0.44 -0.01 -0.44 -0.27 -0.01 -0.24 0.14 -0.03 4 5 6 A1 E E Frequencies -- 343.7633 690.9644 690.9793 Red. masses -- 19.1706 15.0504 15.0504 Frc consts -- 1.3348 4.2336 4.2338 IR Inten -- 0.1222 8.3923 8.3911 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.98 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.12 -0.04 0.00 0.00 0.00 0.00 -0.07 0.03 3 53 -0.10 -0.06 -0.04 -0.05 -0.03 -0.03 -0.03 -0.02 -0.02 4 53 0.10 -0.06 -0.04 -0.05 0.03 0.03 0.03 -0.02 -0.02 ------------------- - 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 -- 2404.499172404.499174748.40338 X 0.94924 -0.31456 0.00000 Y 0.31456 0.94924 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) 0.03602 0.03602 0.01824 Rotational constants (GHZ): 0.75057 0.75057 0.38007 Zero-point vibrational energy 13019.8 (Joules/Mol) 3.11181 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 190.66 190.66 267.61 494.60 994.14 (Kelvin) 994.16 Zero-point correction= 0.004959 (Hartree/Particle) Thermal correction to Energy= 0.010324 Thermal correction to Enthalpy= 0.011268 Thermal correction to Gibbs Free Energy= -0.028276 Sum of electronic and zero-point Energies= -88.757555 Sum of electronic and thermal Energies= -88.752190 Sum of electronic and thermal Enthalpies= -88.751246 Sum of electronic and thermal Free Energies= -88.790789 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.478 14.943 83.227 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 29.502 Vibrational 4.701 8.982 9.914 Vibration 1 0.613 1.921 2.909 Vibration 2 0.613 1.921 2.909 Vibration 3 0.632 1.859 2.267 Vibration 4 0.723 1.588 1.195 Q Log10(Q) Ln(Q) Total Bot 0.101345D+14 13.005803 29.946967 Total V=0 0.193540D+16 15.286771 35.199092 Vib (Bot) 0.525916D-01 -1.279084 -2.945199 Vib (Bot) 1 0.153741D+01 0.186790 0.430100 Vib (Bot) 2 0.153741D+01 0.186789 0.430097 Vib (Bot) 3 0.107759D+01 0.032454 0.074729 Vib (Bot) 4 0.538864D+00 -0.268521 -0.618292 Vib (V=0) 0.100435D+02 1.001885 2.306925 Vib (V=0) 1 0.211667D+01 0.325654 0.749845 Vib (V=0) 2 0.211667D+01 0.325653 0.749844 Vib (V=0) 3 0.168794D+01 0.227357 0.523510 Vib (V=0) 4 0.123510D+01 0.091703 0.211153 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.625207D+06 5.796024 13.345838 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.015346047 2 53 -0.000000005 0.078229308 -0.005115349 3 53 -0.067748566 -0.039114659 -0.005115349 4 53 0.067748571 -0.039114650 -0.005115349 ------------------------------------------------------------------- Cartesian Forces: Max 0.078229308 RMS 0.039447724 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 0.23332 Y1 0.00000 0.23333 Z1 0.00000 0.00001 0.04855 X2 -0.00489 0.00000 0.00000 0.02170 Y2 0.00000 -0.15067 0.03384 0.00000 0.21876 Z2 0.00000 0.06828 -0.01618 0.00000 -0.05449 X3 -0.11422 -0.06312 -0.02931 -0.00841 -0.01423 Y3 -0.06312 -0.04133 -0.01692 -0.03018 -0.03405 Z3 -0.05913 -0.03414 -0.01618 0.00200 0.01032 X4 -0.11422 0.06312 0.02931 -0.00841 0.01423 Y4 0.06312 -0.04133 -0.01692 0.03018 -0.03405 Z4 0.05913 -0.03414 -0.01618 -0.00200 0.01032 Z2 X3 Y3 Z3 X4 Z2 0.01021 X3 -0.00794 0.16950 Y3 -0.00690 0.08533 0.07097 Z3 0.00299 0.04719 0.02724 0.01021 X4 0.00794 -0.04687 0.00797 0.00994 0.16950 Y4 -0.00690 -0.00797 0.00441 -0.00343 -0.08533 Z4 0.00299 -0.00994 -0.00343 0.00299 -0.04719 Y4 Z4 Y4 0.07097 Z4 0.02724 0.01021 ITU= 0 Eigenvalues --- 0.04502 0.06949 0.06949 0.29717 0.42494 Eigenvalues --- 0.42495 Quadratic step=6.492D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.758D-01. Angle between NR and scaled steps= 27.26 degrees. Angle between quadratic step and forces= 9.53 degrees. ClnCor: largest displacement from symmetrization is 8.22D-07 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.89D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.43458 0.01535 0.00000 -0.00946 -0.00946 1.42512 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.53168 0.07823 0.00000 0.17355 0.17355 3.70523 Z2 -0.06316 -0.00512 0.00000 0.00315 0.00315 -0.06000 X3 -3.05853 -0.06775 0.00000 -0.15030 -0.15030 -3.20882 Y3 -1.76584 -0.03911 0.00000 -0.08677 -0.08677 -1.85262 Z3 -0.06316 -0.00512 0.00000 0.00315 0.00315 -0.06000 X4 3.05853 0.06775 0.00000 0.15030 0.15030 3.20882 Y4 -1.76584 -0.03911 0.00000 -0.08677 -0.08677 -1.85261 Z4 -0.06316 -0.00512 0.00000 0.00315 0.00315 -0.06000 Item Value Threshold Converged? Maximum Force 0.078229 0.000450 NO RMS Force 0.039448 0.000300 NO Maximum Displacement 0.173548 0.001800 NO RMS Displacement 0.086831 0.001200 NO Predicted change in Energy=-2.821932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-102-10-4\Freq\RB3LYP\LANL2DZ\I3N1\RCS-ROLE-4\09-May-2019\ 0\\# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity\\NI3 mixed ps eudo-potential and basis set optimisation\\0,1\N,0.,0.,0.759146\I,-0.0 000001236,1.868886,-0.033422\I,-1.618502691,-0.9344431071,-0.033422\I, 1.6185028146,-0.9344428929,-0.033422\\Version=ES64L-G09RevD.01\State=1 -A1\HF=-88.762514\RMSD=4.947e-09\RMSF=3.945e-02\ZeroPoint=0.004959\The rmal=0.010324\Dipole=0.,0.,-0.8956759\DipoleDeriv=0.3150548,0.,0.,0.,0 .3150372,-0.0000121,0.,-0.000122,-0.1220992,0.108443,0.,0.,0.,-0.31832 79,0.2105126,0.,0.2577593,0.0406868,-0.211692,-0.1848709,-0.1823175,-0 .1848938,0.0016978,-0.1052533,-0.223249,-0.1288492,0.0406965,-0.211692 ,0.1848708,0.1823175,0.1848937,0.0016978,-0.1052533,0.2232491,-0.12884 91,0.0406965\Polar=70.92393,0.,70.9229358,0.,-0.0001377,17.724976\PG=C 03V [C3(N1),3SGV(I1)]\NImag=0\\0.23332173,0.,0.23333240,0.,0.00000788, 0.04855386,-0.00488544,0.,0.,0.02170369,0.,-0.15066677,0.03384311,-0.0 0000001,0.21875974,0.,0.06827934,-0.01617794,0.,-0.05448869,0.01020631 ,-0.11421979,-0.06312315,-0.02931209,-0.00840728,-0.01423181,-0.007936 45,0.16949572,-0.06312078,-0.04133181,-0.01692353,-0.03017976,-0.03404 832,-0.00689530,0.08532778,0.07096771,-0.05912917,-0.03414165,-0.01618 295,0.00200328,0.01032082,0.00298581,0.04718859,0.02724435,0.01020631, -0.11421980,0.06312314,0.02931209,-0.00840729,0.01423181,0.00793645,-0 .04686883,0.00797397,0.00993973,0.16949574,0.06312077,-0.04133179,-0.0 1692353,0.03017976,-0.03404832,-0.00689530,-0.00797398,0.00441323,-0.0 0342552,-0.08532777,0.07096769,0.05912918,-0.03414164,-0.01618295,-0.0 0200328,0.01032082,0.00298581,-0.00993973,-0.00342552,0.00298581,-0.04 718859,0.02724434,0.01020631\\0.,0.,-0.01534605,0.,-0.07822931,0.00511 535,0.06774857,0.03911466,0.00511535,-0.06774857,0.03911465,0.00511535 \\\@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 29.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 9 13:22:06 2019.