Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ly617\Desktop\2ndYrLab\NI3\LY_NI3_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------- # 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 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 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 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= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 33 RedAO= T EigKep= 7.48D-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. 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) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1041733. 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) = -88.8060263463 A.U. after 15 cycles NFock= 15 Conv=0.26D-09 -V/T= 2.3902 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 **** Warning!!: The smallest alpha delta epsilon is 0.81549183D-01 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. 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. 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= 2.29D+02 9.07D+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= 2.71D+01 2.03D+00. 9 vectors produced by pass 2 Test12= 2.96D-15 1.11D-08 XBig12= 1.22D+00 4.65D-01. 9 vectors produced by pass 3 Test12= 2.96D-15 1.11D-08 XBig12= 1.46D-02 3.25D-02. 9 vectors produced by pass 4 Test12= 2.96D-15 1.11D-08 XBig12= 7.30D-05 3.14D-03. 9 vectors produced by pass 5 Test12= 2.96D-15 1.11D-08 XBig12= 1.27D-07 1.04D-04. 4 vectors produced by pass 6 Test12= 2.96D-15 1.11D-08 XBig12= 9.02D-11 2.97D-06. 3 vectors produced by pass 7 Test12= 2.96D-15 1.11D-08 XBig12= 8.99D-14 1.38D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 71.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.46231 -0.88532 -0.70313 -0.70313 -0.63731 Alpha occ. eigenvalues -- -0.42511 -0.42511 -0.37484 -0.30358 -0.30358 Alpha occ. eigenvalues -- -0.28250 -0.28250 -0.26938 -0.25685 Alpha virt. eigenvalues -- -0.17530 -0.09610 -0.09610 0.33744 0.33744 Alpha virt. eigenvalues -- 0.34075 0.35888 0.36392 0.36392 0.40272 Alpha virt. eigenvalues -- 0.40272 0.44470 0.50397 0.58929 0.58929 Alpha virt. eigenvalues -- 0.98312 8.59096 10.21984 10.21984 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.46231 -0.88532 -0.70313 -0.70313 -0.63731 1 1 N 1S 0.99828 -0.20005 0.00000 0.00000 0.11935 2 2S 0.00940 0.40715 0.00000 0.00000 -0.25775 3 3S -0.00475 0.45271 0.00000 0.00000 -0.34150 4 4PX 0.00000 0.00000 0.15445 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.15445 0.00000 6 4PZ -0.00182 -0.10802 0.00000 0.00000 0.01852 7 5PX 0.00000 0.00000 0.04582 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.04582 0.00000 9 5PZ 0.00137 -0.06010 0.00000 0.00000 0.01523 10 2 I 1S 0.00005 0.09130 0.00000 0.31516 0.21164 11 2S 0.00052 0.12180 0.00000 0.50198 0.35886 12 3PX 0.00000 0.00000 0.01596 0.00000 0.00000 13 3PY -0.00027 -0.06262 0.00000 -0.03831 0.04707 14 3PZ 0.00008 0.01310 0.00000 0.01044 -0.02207 15 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 16 4PY -0.00046 0.00111 0.00000 -0.01506 0.01113 17 4PZ 0.00000 0.00364 0.00000 -0.00455 -0.00997 18 3 I 1S 0.00005 0.09130 0.27293 -0.15758 0.21164 19 2S 0.00052 0.12180 0.43473 -0.25099 0.35886 20 3PX -0.00023 -0.05423 -0.02474 0.02350 0.04076 21 3PY 0.00013 0.03131 0.02350 0.00239 -0.02354 22 3PZ 0.00008 0.01310 0.00904 -0.00522 -0.02207 23 4PX -0.00039 0.00096 -0.01121 0.00667 0.00963 24 4PY 0.00023 -0.00055 0.00667 -0.00351 -0.00556 25 4PZ 0.00000 0.00364 -0.00394 0.00227 -0.00997 26 4 I 1S 0.00005 0.09130 -0.27293 -0.15758 0.21164 27 2S 0.00052 0.12180 -0.43473 -0.25099 0.35886 28 3PX 0.00023 0.05423 -0.02474 -0.02350 -0.04076 29 3PY 0.00013 0.03131 -0.02350 0.00239 -0.02354 30 3PZ 0.00008 0.01310 -0.00904 -0.00522 -0.02207 31 4PX 0.00039 -0.00096 -0.01121 -0.00667 -0.00963 32 4PY 0.00023 -0.00055 -0.00667 -0.00351 -0.00556 33 4PZ 0.00000 0.00364 0.00394 0.00227 -0.00997 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42511 -0.42511 -0.37484 -0.30358 -0.30358 1 1 N 1S 0.00000 0.00000 -0.04807 0.00000 0.00000 2 2S 0.00000 0.00000 0.12687 0.00000 0.00000 3 3S 0.00000 0.00000 0.11638 0.00000 0.00000 4 4PX 0.48311 0.00000 0.00000 -0.11158 0.00000 5 4PY 0.00000 0.48311 0.00000 0.00000 -0.11158 6 4PZ 0.00000 0.00000 0.45799 0.00000 0.00000 7 5PX 0.24994 0.00000 0.00000 -0.03767 0.00000 8 5PY 0.00000 0.24994 0.00000 0.00000 -0.03767 9 5PZ 0.00000 0.00000 0.25893 0.00000 0.00000 10 2 I 1S 0.00000 -0.09273 0.01882 0.00000 -0.00669 11 2S 0.00000 -0.21157 0.05100 0.00000 -0.00942 12 3PX 0.11599 0.00000 0.00000 0.38559 0.00000 13 3PY 0.00000 -0.28255 0.13346 0.00000 0.03963 14 3PZ 0.00000 0.11600 0.16454 0.00000 -0.25011 15 4PX 0.06555 0.00000 0.00000 0.34277 0.00000 16 4PY 0.00000 -0.14174 0.09294 0.00000 0.01296 17 4PZ 0.00000 0.04329 0.12762 0.00000 -0.20761 18 3 I 1S -0.08030 0.04636 0.01882 -0.00579 0.00334 19 2S -0.18322 0.10578 0.05100 -0.00816 0.00471 20 3PX -0.18291 0.17257 0.11558 0.12612 0.14981 21 3PY 0.17257 0.01636 -0.06673 0.14981 0.29910 22 3PZ 0.10046 -0.05800 0.16454 -0.21660 0.12506 23 4PX -0.08991 0.08976 0.08049 0.09541 0.14281 24 4PY 0.08976 0.01373 -0.04647 0.14281 0.26032 25 4PZ 0.03749 -0.02165 0.12762 -0.17980 0.10381 26 4 I 1S 0.08030 0.04636 0.01882 0.00579 0.00334 27 2S 0.18322 0.10578 0.05100 0.00816 0.00471 28 3PX -0.18291 -0.17257 -0.11558 0.12612 -0.14981 29 3PY -0.17257 0.01636 -0.06673 -0.14981 0.29910 30 3PZ -0.10046 -0.05800 0.16454 0.21660 0.12506 31 4PX -0.08991 -0.08976 -0.08049 0.09541 -0.14281 32 4PY -0.08976 0.01373 -0.04647 -0.14281 0.26032 33 4PZ -0.03749 -0.02165 0.12762 0.17980 0.10381 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28250 -0.28250 -0.26938 -0.25685 -0.17530 1 1 N 1S 0.00000 0.00000 0.00000 -0.06773 -0.07555 2 2S 0.00000 0.00000 0.00000 0.16041 0.14403 3 3S 0.00000 0.00000 0.00000 0.27278 0.50659 4 4PX 0.00000 -0.06122 0.00000 0.00000 0.00000 5 4PY -0.06122 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.35728 -0.44861 7 5PX 0.00000 -0.01737 0.00000 0.00000 0.00000 8 5PY -0.01737 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.22084 -0.29818 10 2 I 1S -0.00761 0.00000 0.00000 -0.00893 -0.02935 11 2S -0.01807 0.00000 0.00000 -0.00372 -0.07518 12 3PX 0.00000 0.21323 0.35405 0.00000 0.00000 13 3PY 0.23119 0.00000 0.00000 0.09068 0.27338 14 3PZ 0.36880 0.00000 0.00000 -0.28531 -0.00320 15 4PX 0.00000 0.19544 0.31266 0.00000 0.00000 16 4PY 0.20084 0.00000 0.00000 0.06037 0.32885 17 4PZ 0.32637 0.00000 0.00000 -0.26345 -0.01149 18 3 I 1S 0.00380 -0.00659 0.00000 -0.00893 -0.02935 19 2S 0.00904 -0.01565 0.00000 -0.00372 -0.07518 20 3PX -0.00778 0.22670 -0.17703 0.07853 0.23675 21 3PY 0.21772 -0.00778 -0.30662 -0.04534 -0.13669 22 3PZ -0.18440 0.31939 0.00000 -0.28531 -0.00320 23 4PX -0.00234 0.19949 -0.15633 0.05229 0.28479 24 4PY 0.19679 -0.00234 -0.27077 -0.03019 -0.16442 25 4PZ -0.16319 0.28265 0.00000 -0.26345 -0.01149 26 4 I 1S 0.00380 0.00659 0.00000 -0.00893 -0.02935 27 2S 0.00904 0.01565 0.00000 -0.00372 -0.07518 28 3PX 0.00778 0.22670 -0.17703 -0.07853 -0.23675 29 3PY 0.21772 0.00778 0.30662 -0.04534 -0.13669 30 3PZ -0.18440 -0.31939 0.00000 -0.28531 -0.00320 31 4PX 0.00234 0.19949 -0.15633 -0.05229 -0.28479 32 4PY 0.19679 0.00234 0.27077 -0.03019 -0.16442 33 4PZ -0.16319 -0.28265 0.00000 -0.26345 -0.01149 16 17 18 19 20 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.09610 -0.09610 0.33744 0.33744 0.34075 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00718 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00886 3 3S 0.00000 0.00000 0.00000 0.00000 0.20850 4 4PX 0.00000 0.56822 -0.35979 0.00000 0.00000 5 4PY 0.56822 0.00000 0.00000 -0.35979 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.18790 7 5PX 0.00000 0.57466 0.74474 0.00000 0.00000 8 5PY 0.57466 0.00000 0.00000 0.74474 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00852 10 2 I 1S -0.09916 0.00000 0.00000 -0.08458 -0.01183 11 2S -0.31203 0.00000 0.00000 -0.33665 -0.02583 12 3PX 0.00000 -0.04394 0.06788 0.00000 0.00000 13 3PY 0.32286 0.00000 0.00000 -0.95135 0.07643 14 3PZ -0.12909 0.00000 0.00000 0.30475 0.73916 15 4PX 0.00000 -0.07794 -0.03092 0.00000 0.00000 16 4PY 0.59401 0.00000 0.00000 1.43742 -0.02070 17 4PZ -0.23710 0.00000 0.00000 -0.45097 -0.71851 18 3 I 1S 0.04958 -0.08587 -0.07325 0.04229 -0.01183 19 2S 0.15602 -0.27023 -0.29155 0.16832 -0.02583 20 3PX -0.15883 0.23116 -0.69654 0.44134 0.06619 21 3PY 0.04776 -0.15883 0.44134 -0.18693 -0.03822 22 3PZ 0.06455 -0.11180 0.26392 -0.15237 0.73916 23 4PX -0.29097 0.42603 1.07033 -0.63581 -0.01793 24 4PY 0.09005 -0.29097 -0.63581 0.33616 0.01035 25 4PZ 0.11855 -0.20534 -0.39055 0.22549 -0.71851 26 4 I 1S 0.04958 0.08587 0.07325 0.04229 -0.01183 27 2S 0.15602 0.27023 0.29155 0.16832 -0.02583 28 3PX 0.15883 0.23116 -0.69654 -0.44134 -0.06619 29 3PY 0.04776 0.15883 -0.44134 -0.18693 -0.03822 30 3PZ 0.06455 0.11180 -0.26392 -0.15237 0.73916 31 4PX 0.29097 0.42603 1.07033 0.63581 0.01793 32 4PY 0.09005 0.29097 0.63581 0.33616 0.01035 33 4PZ 0.11855 0.20534 0.39055 0.22549 -0.71851 21 22 23 24 25 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.35888 0.36392 0.36392 0.40272 0.40272 1 1 N 1S 0.00290 0.00000 0.00000 0.00000 0.00000 2 2S -0.22072 0.00000 0.00000 0.00000 0.00000 3 3S 0.88426 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00621 -0.02277 0.00000 5 4PY 0.00000 0.00621 0.00000 0.00000 -0.02277 6 4PZ 0.35113 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 -0.12908 -0.01057 0.00000 8 5PY 0.00000 -0.12908 0.00000 0.00000 -0.01057 9 5PZ -0.50829 0.00000 0.00000 0.00000 0.00000 10 2 I 1S -0.00547 -0.03574 0.00000 0.00000 -0.01190 11 2S -0.04507 -0.05060 0.00000 0.00000 -0.02381 12 3PX 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0.00937 0.01140 0.00029 24 4PY 0.00229 0.00937 -0.00315 0.00380 -0.00094 25 4PZ -0.00407 0.00388 0.00129 -0.01263 0.00000 26 4 I 1S 0.00002 -0.00390 -0.00130 -0.00013 0.00000 27 2S -0.00100 -0.01759 -0.00586 -0.00276 -0.00002 28 3PX 0.00740 0.02402 0.01620 0.01396 0.00001 29 3PY 0.00247 0.01620 -0.00055 0.00465 -0.00003 30 3PZ -0.00045 0.00768 0.00256 -0.00408 0.00000 31 4PX 0.00688 0.00916 0.00937 0.01140 0.00029 32 4PY 0.00229 0.00937 -0.00315 0.00380 -0.00094 33 4PZ -0.00407 0.00388 0.00129 -0.01263 0.00000 11 12 13 14 15 11 2S 0.88678 12 3PX 0.00000 0.66642 13 3PY 0.00000 0.00000 0.33699 14 3PZ 0.00000 0.00000 0.00000 0.64253 15 4PX 0.00000 0.42337 0.00000 0.00000 0.51548 16 4PY 0.00000 0.00000 0.15347 0.00000 0.00000 17 4PZ 0.00000 0.00000 0.00000 0.39663 0.00000 18 3 I 1S -0.00002 -0.00002 0.00000 0.00000 -0.00062 19 2S -0.00022 -0.00058 0.00011 0.00000 -0.00285 20 3PX 0.00034 -0.00005 -0.00018 0.00000 -0.00064 21 3PY -0.00081 -0.00032 -0.00065 0.00000 -0.00424 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PX 0.00152 -0.00042 -0.00056 0.00000 -0.00064 24 4PY -0.00418 -0.00376 -0.00740 0.00000 -0.01121 25 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 26 4 I 1S -0.00002 -0.00002 0.00000 0.00000 -0.00062 27 2S -0.00022 -0.00058 0.00011 0.00000 -0.00285 28 3PX 0.00034 -0.00005 -0.00018 0.00000 -0.00064 29 3PY -0.00081 -0.00032 -0.00065 0.00000 -0.00424 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PX 0.00152 -0.00042 -0.00056 0.00000 -0.00064 32 4PY -0.00418 -0.00376 -0.00740 0.00000 -0.01121 33 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 16 17 18 19 20 16 4PY 0.14646 17 4PZ 0.00000 0.47465 18 3 I 1S -0.00003 0.00000 0.32317 19 2S 0.00019 0.00000 0.43094 0.88678 20 3PX -0.00104 0.00000 0.00000 0.00000 0.41935 21 3PY -0.00623 0.00000 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 23 4PX -0.00026 0.00000 0.00000 0.00000 0.22095 24 4PY -0.01619 0.00000 0.00000 0.00000 0.00000 25 4PZ 0.00000 0.00177 0.00000 0.00000 0.00000 26 4 I 1S -0.00003 0.00000 0.00000 -0.00002 -0.00002 27 2S 0.00019 0.00000 -0.00002 -0.00022 -0.00047 28 3PX -0.00104 0.00000 -0.00002 -0.00047 -0.00120 29 3PY -0.00623 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 31 4PX -0.00026 0.00000 -0.00065 -0.00266 -0.01236 32 4PY -0.01619 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00177 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PY 0.58406 22 3PZ 0.00000 0.64253 23 4PX 0.00000 0.00000 0.23871 24 4PY 0.35590 0.00000 0.00000 0.42322 25 4PZ 0.00000 0.39663 0.00000 0.00000 0.47465 26 4 I 1S 0.00000 0.00000 -0.00065 0.00000 0.00000 27 2S 0.00000 0.00000 -0.00266 0.00000 0.00000 28 3PX 0.00000 0.00000 -0.01236 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 31 4PX 0.00000 0.00000 -0.02970 0.00000 0.00000 32 4PY 0.00021 0.00000 0.00000 0.00140 0.00000 33 4PZ 0.00000 0.00030 0.00000 0.00000 0.00177 26 27 28 29 30 26 4 I 1S 0.32317 27 2S 0.43094 0.88678 28 3PX 0.00000 0.00000 0.41935 29 3PY 0.00000 0.00000 0.00000 0.58406 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.64253 31 4PX 0.00000 0.00000 0.22095 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.35590 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.39663 31 32 33 31 4PX 0.23871 32 4PY 0.00000 0.42322 33 4PZ 0.00000 0.00000 0.47465 Gross orbital populations: 1 1 1 N 1S 1.99896 2 2S 0.94523 3 3S 1.04588 4 4PX 0.78757 5 4PY 0.78757 6 4PZ 0.95489 7 5PX 0.37399 8 5PY 0.37399 9 5PZ 0.49742 10 2 I 1S 0.73975 11 2S 1.24306 12 3PX 1.08297 13 3PY 0.59717 14 3PZ 1.04480 15 4PX 0.89559 16 4PY 0.29364 17 4PZ 0.84786 18 3 I 1S 0.73975 19 2S 1.24306 20 3PX 0.71862 21 3PY 0.96152 22 3PZ 1.04480 23 4PX 0.44413 24 4PY 0.74510 25 4PZ 0.84786 26 4 I 1S 0.73975 27 2S 1.24306 28 3PX 0.71862 29 3PY 0.96152 30 3PZ 1.04480 31 4PX 0.44413 32 4PY 0.74510 33 4PZ 0.84786 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.579300 0.062068 0.062068 0.062068 2 I 0.062068 6.801297 -0.059266 -0.059266 3 I 0.062068 -0.059266 6.801297 -0.059266 4 I 0.062068 -0.059266 -0.059266 6.801297 Mulliken charges: 1 1 N -0.765503 2 I 0.255168 3 I 0.255168 4 I 0.255168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765503 2 I 0.255168 3 I 0.255168 4 I 0.255168 APT charges: 1 1 N 0.591116 2 I -0.197079 3 I -0.197049 4 I -0.197049 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.591116 2 I -0.197079 3 I -0.197049 4 I -0.197049 Electronic spatial extent (au): = 476.6771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5945 Tot= 1.5945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5095 YY= -61.5095 ZZ= -69.0426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5110 YY= 2.5110 ZZ= -5.0221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.1692 ZZZ= -8.7386 XYY= 0.0000 XXY= -17.1692 XXZ= -7.9319 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.9319 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.3559 YYYY= -803.3559 ZZZZ= -133.5777 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.2608 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -267.7853 XXZZ= -171.5580 YYZZ= -171.5580 XXYZ= 10.2608 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724835296165D+01 E-N=-3.075199126330D+02 KE= 6.388199154770D+01 Symmetry A' KE= 5.784386254842D+01 Symmetry A" KE= 6.038128999281D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.462313 22.064391 2 (A1)--O -0.885323 1.534365 3 (E)--O -0.703134 0.422252 4 (E)--O -0.703134 0.422252 5 (A1)--O -0.637313 0.893397 6 (E)--O -0.425108 1.000850 7 (E)--O -0.425108 1.000850 8 (A1)--O -0.374838 0.968959 9 (E)--O -0.303584 0.507628 10 (E)--O -0.303584 0.507628 11 (E)--O -0.282504 0.532631 12 (E)--O -0.282504 0.532631 13 (A2)--O -0.269384 0.555705 14 (A1)--O -0.256847 0.997459 15 (A1)--V -0.175298 1.199785 16 (E)--V -0.096096 1.362713 17 (E)--V -0.096096 1.362713 18 (E)--V 0.337443 1.040109 19 (E)--V 0.337443 1.040109 20 (A1)--V 0.340751 0.884947 21 (A1)--V 0.358878 1.056541 22 (E)--V 0.363922 0.850176 23 (E)--V 0.363922 0.850176 24 (E)--V 0.402723 0.866206 25 (E)--V 0.402723 0.866206 26 (A2)--V 0.444697 0.886119 27 (A1)--V 0.503972 1.965346 28 (E)--V 0.589293 2.117349 29 (E)--V 0.589293 2.117349 30 (A1)--V 0.983115 3.144359 31 (A1)--V 8.590956 2.421307 32 (E)--V 10.219838 2.673594 33 (E)--V 10.219838 2.673594 Total kinetic energy from orbitals= 6.388199154770D+01 Exact polarizability: 100.213 0.000 100.214 0.000 -0.001 14.305 Approx polarizability: 165.467 0.000 165.467 0.000 0.000 29.024 ******************************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: 3453 in NPA, 4480 in NBO ( 805306272 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99997 -14.37069 2 N 1 S Val( 2S) 1.87175 -0.81873 3 N 1 S Ryd( 3S) 0.00116 1.00412 4 N 1 px Val( 2p) 1.29072 -0.32882 5 N 1 px Ryd( 3p) 0.00168 0.67078 6 N 1 py Val( 2p) 1.29072 -0.32882 7 N 1 py Ryd( 3p) 0.00168 0.67078 8 N 1 pz Val( 2p) 1.49645 -0.31245 9 N 1 pz Ryd( 3p) 0.00075 0.48096 10 I 2 S Val( 5S) 1.93539 -0.66059 11 I 2 S Ryd( 6S) 0.00032 9.48297 12 I 2 px Val( 5p) 1.97842 -0.29219 13 I 2 px Ryd( 6p) 0.00092 0.41121 14 I 2 py Val( 5p) 0.87981 -0.24928 15 I 2 py Ryd( 6p) 0.00275 0.43922 16 I 2 pz Val( 5p) 1.88299 -0.28427 17 I 2 pz Ryd( 6p) 0.00110 0.38610 18 I 3 S Val( 5S) 1.93539 -0.66059 19 I 3 S Ryd( 6S) 0.00032 9.48297 20 I 3 px Val( 5p) 1.15446 -0.26001 21 I 3 px Ryd( 6p) 0.00229 0.43222 22 I 3 py Val( 5p) 1.70377 -0.28146 23 I 3 py Ryd( 6p) 0.00138 0.41821 24 I 3 pz Val( 5p) 1.88299 -0.28427 25 I 3 pz Ryd( 6p) 0.00110 0.38610 26 I 4 S Val( 5S) 1.93539 -0.66059 27 I 4 S Ryd( 6S) 0.00032 9.48297 28 I 4 px Val( 5p) 1.15446 -0.26001 29 I 4 px Ryd( 6p) 0.00229 0.43222 30 I 4 py Val( 5p) 1.70377 -0.28146 31 I 4 py Ryd( 6p) 0.00138 0.41821 32 I 4 pz Val( 5p) 1.88299 -0.28427 33 I 4 pz Ryd( 6p) 0.00110 0.38610 [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 -0.95489 1.99997 5.94964 0.00528 7.95489 I 2 0.31830 46.00000 6.67662 0.00509 52.68170 I 3 0.31830 46.00000 6.67662 0.00509 52.68170 I 4 0.31830 46.00000 6.67662 0.00509 52.68170 ======================================================================= * Total * 0.00000 139.99997 25.97949 0.02055 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99997 ( 99.9984% of 2) Valence 25.97949 ( 99.9211% of 26) Natural Minimal Basis 165.97945 ( 99.9876% of 166) Natural Rydberg Basis 0.02055 ( 0.0124% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.87)2p( 4.08) I 2 [core]5S( 1.94)5p( 4.74) I 3 [core]5S( 1.94)5p( 4.74) I 4 [core]5S( 1.94)5p( 4.74) 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) 1.90 165.77122 0.22878 1 3 0 10 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99997 ( 99.998% of 2) Valence Lewis 25.77126 ( 99.120% of 26) ================== ============================ Total Lewis 165.77122 ( 99.862% of 166) ----------------------------------------------------- Valence non-Lewis 0.21798 ( 0.131% of 166) Rydberg non-Lewis 0.01079 ( 0.007% of 166) ================== ============================ Total non-Lewis 0.22878 ( 0.138% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99834) BD ( 1) N 1 - I 2 ( 64.61%) 0.8038* N 1 s( 6.75%)p13.81( 93.25%) 0.0000 0.2597 0.0086 0.0000 0.0000 0.8165 -0.0004 -0.5156 -0.0041 ( 35.39%) 0.5949* I 2 s( 4.58%)p20.83( 95.42%) 0.2132 0.0188 0.0000 0.0000 -0.9431 0.0572 0.2471 -0.0202 2. (1.99834) BD ( 1) N 1 - I 3 ( 64.61%) 0.8038* N 1 s( 6.75%)p13.81( 93.25%) 0.0000 0.2597 0.0086 0.7071 -0.0004 -0.4082 0.0002 -0.5156 -0.0041 ( 35.39%) 0.5949* I 3 s( 4.58%)p20.83( 95.42%) 0.2132 0.0188 -0.8168 0.0496 0.4716 -0.0286 0.2471 -0.0202 3. (1.99834) BD ( 1) N 1 - I 4 ( 64.61%) 0.8038* N 1 s( 6.75%)p13.81( 93.25%) 0.0000 -0.2597 -0.0086 0.7071 -0.0004 0.4082 -0.0002 0.5156 0.0041 ( 35.39%) 0.5949* I 4 s( 4.58%)p20.83( 95.42%) -0.2132 -0.0188 -0.8168 0.0496 -0.4716 0.0286 -0.2471 0.0202 4. (1.99997) 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. (1.99910) LP ( 1) N 1 s( 79.77%)p 0.25( 20.23%) 0.0000 0.8931 -0.0037 0.0000 0.0000 0.0000 0.0000 0.4498 0.0027 6. (1.99929) LP ( 1) I 2 s( 81.40%)p 0.23( 18.60%) 0.9022 -0.0017 0.0000 0.0000 0.0931 -0.0092 -0.4210 -0.0006 7. (1.97869) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0116 0.0000 0.0000 0.0000 0.0000 8. (1.94773) LP ( 3) I 2 s( 14.05%)p 6.12( 85.95%) 0.3748 0.0006 0.0000 0.0000 0.3134 0.0049 0.8725 0.0094 9. (1.99929) LP ( 1) I 3 s( 81.40%)p 0.23( 18.60%) 0.9022 -0.0017 0.0806 -0.0080 -0.0466 0.0046 -0.4210 -0.0006 10. (1.97869) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0058 0.8660 0.0100 0.0000 0.0000 11. (1.94773) LP ( 3) I 3 s( 14.05%)p 6.12( 85.95%) 0.3748 0.0006 0.2714 0.0043 -0.1567 -0.0025 0.8725 0.0094 12. (1.99929) LP ( 1) I 4 s( 81.40%)p 0.23( 18.60%) 0.9022 -0.0017 -0.0806 0.0080 -0.0466 0.0046 -0.4210 -0.0006 13. (1.97869) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0058 0.8660 0.0100 0.0000 0.0000 14. (1.94773) LP ( 3) I 4 s( 14.05%)p 6.12( 85.95%) 0.3748 0.0006 -0.2714 -0.0043 -0.1567 -0.0025 0.8725 0.0094 15. (0.00168) RY*( 1) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 1.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00168) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 1.0000 0.0000 0.0000 17. (0.00107) RY*( 3) N 1 s( 86.69%)p 0.15( 13.31%) 0.0000 -0.0035 0.9311 0.0000 0.0000 0.0000 0.0000 0.0166 -0.3645 18. (0.00062) RY*( 4) N 1 s( 13.29%)p 6.53( 86.71%) 0.0000 -0.0005 0.3645 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9312 19. (0.00077) RY*( 1) I 2 s( 1.80%)p54.69( 98.20%) -0.0050 0.1339 0.0000 0.0000 0.0528 0.6283 -0.0122 -0.7644 20. (0.00066) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0116 0.9999 0.0000 0.0000 0.0000 0.0000 21. (0.00047) RY*( 3) I 2 s( 20.00%)p 4.00( 80.00%) -0.0041 0.4472 0.0000 0.0000 0.0292 0.6492 -0.0193 0.6143 22. (0.00001) RY*( 4) I 2 s( 78.17%)p 0.28( 21.83%) 23. (0.00077) RY*( 1) I 3 s( 1.80%)p54.69( 98.20%) -0.0050 0.1339 0.0457 0.5442 -0.0264 -0.3142 -0.0122 -0.7644 24. (0.00066) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0058 0.5000 -0.0100 0.8660 0.0000 0.0000 25. (0.00047) RY*( 3) I 3 s( 20.00%)p 4.00( 80.00%) -0.0041 0.4472 0.0252 0.5622 -0.0146 -0.3246 -0.0193 0.6143 26. (0.00001) RY*( 4) I 3 s( 78.17%)p 0.28( 21.83%) 27. (0.00077) RY*( 1) I 4 s( 1.80%)p54.69( 98.20%) -0.0050 0.1339 -0.0457 -0.5442 -0.0264 -0.3142 -0.0122 -0.7644 28. (0.00066) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0058 -0.5000 -0.0100 0.8660 0.0000 0.0000 29. (0.00047) RY*( 3) I 4 s( 20.00%)p 4.00( 80.00%) -0.0041 0.4472 -0.0252 -0.5622 -0.0146 -0.3246 -0.0193 0.6143 30. (0.00001) RY*( 4) I 4 s( 78.17%)p 0.28( 21.83%) 31. (0.07266) BD*( 1) N 1 - I 2 ( 35.39%) 0.5949* N 1 s( 6.75%)p13.81( 93.25%) 0.0000 -0.2597 -0.0086 0.0000 0.0000 -0.8165 0.0004 0.5156 0.0041 ( 64.61%) -0.8038* I 2 s( 4.58%)p20.83( 95.42%) -0.2132 -0.0188 0.0000 0.0000 0.9431 -0.0572 -0.2471 0.0202 32. (0.07266) BD*( 1) N 1 - I 3 ( 35.39%) 0.5949* N 1 s( 6.75%)p13.81( 93.25%) 0.0000 -0.2597 -0.0086 -0.7071 0.0004 0.4082 -0.0002 0.5156 0.0041 ( 64.61%) -0.8038* I 3 s( 4.58%)p20.83( 95.42%) -0.2132 -0.0188 0.8168 -0.0496 -0.4716 0.0286 -0.2471 0.0202 33. (0.07266) BD*( 1) N 1 - I 4 ( 35.39%) 0.5949* N 1 s( 6.75%)p13.81( 93.25%) 0.0000 0.2597 0.0086 -0.7071 0.0004 -0.4082 0.0002 -0.5156 -0.0041 ( 64.61%) -0.8038* I 4 s( 4.58%)p20.83( 95.42%) 0.2132 0.0188 0.8168 -0.0496 0.4716 -0.0286 0.2471 -0.0202 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 90.0 122.5 90.0 14.4 75.6 270.0 3.7 2. BD ( 1) N 1 - I 3 108.1 330.0 122.5 330.0 14.4 75.6 150.0 3.7 3. BD ( 1) N 1 - I 4 108.1 210.0 122.5 210.0 14.4 75.6 30.0 3.7 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.8 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.8 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.8 210.0 -- -- -- -- 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 / 32. BD*( 1) N 1 - I 3 1.47 0.20 0.015 7. LP ( 2) I 2 / 33. BD*( 1) N 1 - I 4 1.47 0.20 0.015 8. LP ( 3) I 2 / 32. BD*( 1) N 1 - I 3 2.77 0.25 0.023 8. LP ( 3) I 2 / 33. BD*( 1) N 1 - I 4 2.77 0.25 0.023 10. LP ( 2) I 3 / 31. BD*( 1) N 1 - I 2 1.47 0.20 0.015 10. LP ( 2) I 3 / 33. BD*( 1) N 1 - I 4 1.47 0.20 0.015 11. LP ( 3) I 3 / 31. BD*( 1) N 1 - I 2 2.77 0.25 0.023 11. LP ( 3) I 3 / 33. BD*( 1) N 1 - I 4 2.77 0.25 0.023 13. LP ( 2) I 4 / 31. BD*( 1) N 1 - I 2 1.47 0.20 0.015 13. LP ( 2) I 4 / 32. BD*( 1) N 1 - I 3 1.47 0.20 0.015 14. LP ( 3) I 4 / 31. BD*( 1) N 1 - I 2 2.77 0.25 0.023 14. LP ( 3) I 4 / 32. BD*( 1) N 1 - I 3 2.77 0.25 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99834 -0.51059 2. BD ( 1) N 1 - I 3 1.99834 -0.51059 3. BD ( 1) N 1 - I 4 1.99834 -0.51059 4. CR ( 1) N 1 1.99997 -14.37063 5. LP ( 1) N 1 1.99910 -0.67633 6. LP ( 1) I 2 1.99929 -0.60454 7. LP ( 2) I 2 1.97869 -0.29228 32(v),33(v) 8. LP ( 3) I 2 1.94773 -0.33932 32(v),33(v) 9. LP ( 1) I 3 1.99929 -0.60454 10. LP ( 2) I 3 1.97869 -0.29228 31(v),33(v) 11. LP ( 3) I 3 1.94773 -0.33932 31(v),33(v) 12. LP ( 1) I 4 1.99929 -0.60454 13. LP ( 2) I 4 1.97869 -0.29228 31(v),32(v) 14. LP ( 3) I 4 1.94773 -0.33932 31(v),32(v) 15. RY*( 1) N 1 0.00168 0.67075 16. RY*( 2) N 1 0.00168 0.67075 17. RY*( 3) N 1 0.00107 0.91250 18. RY*( 4) N 1 0.00062 0.57149 19. RY*( 1) I 2 0.00077 0.70422 20. RY*( 2) I 2 0.00066 0.41130 21. RY*( 3) I 2 0.00047 2.54066 22. RY*( 4) I 2 0.00001 7.04708 23. RY*( 1) I 3 0.00077 0.70422 24. RY*( 2) I 3 0.00066 0.41130 25. RY*( 3) I 3 0.00047 2.54066 26. RY*( 4) I 3 0.00001 7.04708 27. RY*( 1) I 4 0.00077 0.70422 28. RY*( 2) I 4 0.00066 0.41130 29. RY*( 3) I 4 0.00047 2.54066 30. RY*( 4) I 4 0.00001 7.04708 31. BD*( 1) N 1 - I 2 0.07266 -0.09383 32. BD*( 1) N 1 - I 3 0.07266 -0.09383 33. BD*( 1) N 1 - I 4 0.07266 -0.09383 ------------------------------- Total Lewis 165.77122 ( 99.8622%) Valence non-Lewis 0.21798 ( 0.1313%) Rydberg non-Lewis 0.01079 ( 0.0065%) ------------------------------- 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. 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 --- -22.8019 -22.7986 -19.9756 -0.0037 0.0040 0.0246 Low frequencies --- 101.7251 101.7253 153.3744 Diagonal vibrational polarizability: 9.3562600 9.3582504 1.8198480 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 101.7250 101.7253 153.3744 Red. masses -- 111.2745 111.2745 96.9833 Frc consts -- 0.6784 0.6784 1.3442 IR Inten -- 0.6490 0.6496 1.3719 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.37 0.00 -0.37 0.00 0.00 0.00 0.00 -0.51 2 53 0.00 0.52 0.01 0.55 0.00 0.00 0.00 0.49 0.02 3 53 -0.46 -0.28 0.00 -0.25 0.46 -0.01 0.43 -0.25 0.02 4 53 0.46 -0.28 0.00 -0.25 -0.46 0.01 -0.43 -0.25 0.02 4 5 6 A1 E E Frequencies -- 328.9677 496.9326 496.9352 Red. masses -- 14.9862 14.7943 14.7943 Frc consts -- 0.9555 2.1525 2.1525 IR Inten -- 1.0068 70.3523 70.3864 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 0.04 -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 -0.02 -0.01 4 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.02 -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 10046.6 (Joules/Mol) 2.40119 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.36 146.36 220.67 473.31 714.97 (Kelvin) 714.98 Zero-point correction= 0.003827 (Hartree/Particle) Thermal correction to Energy= 0.009597 Thermal correction to Enthalpy= 0.010541 Thermal correction to Gibbs Free Energy= -0.030319 Sum of electronic and zero-point Energies= -88.802200 Sum of electronic and thermal Energies= -88.796429 Sum of electronic and thermal Enthalpies= -88.795485 Sum of electronic and thermal Free Energies= -88.836346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.022 15.887 85.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.245 9.926 12.069 Vibration 1 0.604 1.948 3.421 Vibration 2 0.604 1.948 3.421 Vibration 3 0.619 1.899 2.630 Vibration 4 0.712 1.618 1.265 Vibration 5 0.852 1.257 0.666 Vibration 6 0.852 1.257 0.666 Q Log10(Q) Ln(Q) Total Bot 0.882800D+14 13.945862 32.111535 Total V=0 0.508099D+16 15.705948 36.164282 Vib (Bot) 0.335790D+00 -0.473933 -1.091270 Vib (Bot) 1 0.201680D+01 0.304662 0.701511 Vib (Bot) 2 0.201679D+01 0.304661 0.701508 Vib (Bot) 3 0.132075D+01 0.120821 0.278201 Vib (Bot) 4 0.568338D+00 -0.245393 -0.565039 Vib (Bot) 5 0.331635D+00 -0.479340 -1.103722 Vib (Bot) 6 0.331632D+00 -0.479343 -1.103729 Vib (V=0) 0.193265D+02 1.286153 2.961477 Vib (V=0) 1 0.257785D+01 0.411258 0.946957 Vib (V=0) 2 0.257785D+01 0.411257 0.946955 Vib (V=0) 3 0.191223D+01 0.281539 0.648268 Vib (V=0) 4 0.125697D+01 0.099326 0.228706 Vib (V=0) 5 0.109998D+01 0.041387 0.095296 Vib (V=0) 6 0.109998D+01 0.041386 0.095295 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 -0.000046022 2 53 0.000000001 0.006846661 0.000015341 3 53 0.005929382 -0.003423331 0.000015341 4 53 -0.005929383 -0.003423330 0.000015341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846661 RMS 0.003423365 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 0.12307 Y1 0.00000 0.12307 Z1 0.00000 0.00001 0.05360 X2 -0.01253 0.00000 0.00000 0.01750 Y2 0.00000 -0.06952 0.01495 0.00000 0.09916 Z2 0.00000 0.02709 -0.01786 0.00000 -0.02030 X3 -0.05527 0.02468 0.01295 -0.00248 0.00873 Y3 0.02467 -0.02678 -0.00748 0.01264 -0.01482 Z3 0.02346 -0.01355 -0.01786 -0.00238 0.00267 X4 -0.05527 -0.02468 -0.01295 -0.00248 -0.00873 Y4 -0.02467 -0.02678 -0.00748 -0.01264 -0.01482 Z4 -0.02346 -0.01355 -0.01786 0.00238 0.00267 Z2 X3 Y3 Z3 X4 Z2 0.01024 X3 0.00112 0.07874 Y3 -0.00340 -0.03536 0.03791 Z3 0.00381 -0.01758 0.01015 0.01024 X4 -0.00112 -0.02099 -0.00196 -0.00350 0.07874 Y4 -0.00340 0.00196 0.00369 0.00072 0.03536 Z4 0.00381 0.00350 0.00072 0.00381 0.01758 Y4 Z4 Y4 0.03791 Z4 0.01015 0.01024 ITU= 0 Eigenvalues --- 0.04383 0.04383 0.05875 0.14182 0.19944 Eigenvalues --- 0.19944 Angle between quadratic step and forces= 22.81 degrees. ClnCor: largest displacement from symmetrization is 2.49D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22561 -0.00005 0.00000 -0.03758 -0.03758 1.18803 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92373 0.00685 0.00000 0.05884 0.05884 3.98256 Z2 -0.05396 0.00002 0.00000 0.01253 0.01253 -0.04143 X3 3.39805 0.00593 0.00000 0.05095 0.05095 3.44900 Y3 -1.96186 -0.00342 0.00000 -0.02942 -0.02942 -1.99128 Z3 -0.05396 0.00002 0.00000 0.01253 0.01253 -0.04143 X4 -3.39805 -0.00593 0.00000 -0.05095 -0.05095 -3.44900 Y4 -1.96186 -0.00342 0.00000 -0.02942 -0.02942 -1.99128 Z4 -0.05396 0.00002 0.00000 0.01253 0.01253 -0.04143 Item Value Threshold Converged? Maximum Force 0.006847 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 0.058836 0.001800 NO RMS Displacement 0.031974 0.001200 NO Predicted change in Energy=-6.053894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|LANL2DZ|I3N1|LY617|15-M ay-2019|0||# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||NI3 frequency and MOs||0,1|N,0.,0.,0.648565|I,0.0000003085,2.076346,-0.028 553|I,1.7981682288,-1.0381732671,-0.028553|I,-1.7981685373,-1.03817273 29,-0.028553||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8060263|RMSD= 2.638e-010|RMSF=3.423e-003|ZeroPoint=0.0038265|Thermal=0.0095972|Dipol e=0.,0.,-0.627334|DipoleDeriv=0.9581485,0.,0.,0.,0.958397,-0.0000423,0 .,-0.0002027,-0.1431966,0.0825539,-0.0000001,0.,-0.0000001,-0.7214962, 0.1974787,0.,0.3147566,0.0477064,-0.5204173,0.3481212,0.1710082,0.3482 043,-0.1184546,-0.0987288,0.2725506,-0.1573277,0.0477258,-0.5204175,-0 .3481211,-0.1710082,-0.3482042,-0.1184544,-0.0987287,-0.2725506,-0.157 3276,0.0477258|Polar=100.2133005,0.,100.2144437,0.,-0.0009639,14.30487 85|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.12306832,0.,0.12306955,0.,0.00 000835,0.05359703,-0.01252636,0.,0.,0.01749682,0.,-0.06951548,0.014951 37,0.00000001,0.09915825,0.,0.02709087,-0.01786121,0.,-0.02029737,0.01 024035,-0.05526959,0.02467597,0.01294995,-0.00248342,0.00873116,0.0011 2494,0.07874288,0.02467362,-0.02677535,-0.00747777,0.01264195,-0.01482 319,-0.00339654,-0.03536044,0.03791219,0.02346146,-0.01354752,-0.01786 456,-0.00237902,0.00267250,0.00381043,-0.01757804,0.01014869,0.0102403 5,-0.05526960,-0.02467596,-0.01294995,-0.00248343,-0.00873116,-0.00112 495,-0.02099308,-0.00195539,-0.00350396,0.07874291,-0.02467361,-0.0267 7533,-0.00747777,-0.01264195,-0.01482319,-0.00339654,0.00195540,0.0036 8646,0.00072404,0.03536043,0.03791217,-0.02346146,-0.01354752,-0.01786 456,0.00237902,0.00267250,0.00381043,0.00350396,0.00072404,0.00381043, 0.01757804,0.01014868,0.01024035||0.,0.,0.00004602,0.,-0.00684666,-0.0 0001534,-0.00592938,0.00342333,-0.00001534,0.00592938,0.00342333,-0.00 001534|||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 17:41:52 2019.