Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\qz3617\Desktop\Computational lab MO\NEWNI3OPT2freq.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; ---------------- ZQRNI3OPTIM2freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64666 I 1.79853 -1.03838 -0.02847 I 0. 2.07676 -0.02847 I -1.79853 -1.03838 -0.02847 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 0.646661 2 53 0 1.798527 -1.038380 -0.028469 3 53 0 0.000000 2.076760 -0.028469 4 53 0 -1.798527 -1.038380 -0.028469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183743 0.000000 3 I 2.183743 3.597055 0.000000 4 I 2.183743 3.597055 3.597055 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 0.646661 2 53 0 0.000000 2.076760 -0.028469 3 53 0 -1.798527 -1.038380 -0.028469 4 53 0 1.798527 -1.038380 -0.028469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6110063 0.6110063 0.3077940 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 57.2476472539 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) = -88.8060422394 A.U. after 15 cycles NFock= 15 Conv=0.27D-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 0.81386341D-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= 2.30D+02 9.08D+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= 2.70D+01 2.03D+00. 9 vectors produced by pass 2 Test12= 2.96D-15 1.11D-08 XBig12= 1.23D+00 4.67D-01. 9 vectors produced by pass 3 Test12= 2.96D-15 1.11D-08 XBig12= 1.46D-02 3.24D-02. 9 vectors produced by pass 4 Test12= 2.96D-15 1.11D-08 XBig12= 7.27D-05 3.13D-03. 9 vectors produced by pass 5 Test12= 2.96D-15 1.11D-08 XBig12= 1.26D-07 1.03D-04. 4 vectors produced by pass 6 Test12= 2.96D-15 1.11D-08 XBig12= 9.00D-11 2.97D-06. 3 vectors produced by pass 7 Test12= 2.96D-15 1.11D-08 XBig12= 9.07D-14 1.38D-07. InvSVY: IOpt=1 It= 1 EMax= 1.40D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 71.60 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 -- -14.46219 -0.88527 -0.70314 -0.70314 -0.63725 Alpha occ. eigenvalues -- -0.42512 -0.42512 -0.37477 -0.30354 -0.30354 Alpha occ. eigenvalues -- -0.28254 -0.28254 -0.26940 -0.25670 Alpha virt. eigenvalues -- -0.17531 -0.09599 -0.09599 0.33747 0.33747 Alpha virt. eigenvalues -- 0.34075 0.35885 0.36392 0.36392 0.40273 Alpha virt. eigenvalues -- 0.40273 0.44472 0.50387 0.58950 0.58950 Alpha virt. eigenvalues -- 0.98312 8.59146 10.21868 10.21868 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.46219 -0.88527 -0.70314 -0.70314 -0.63725 1 1 N 1S 0.99828 -0.20005 0.00000 0.00000 0.11933 2 2S 0.00940 0.40716 0.00000 0.00000 -0.25770 3 3S -0.00475 0.45268 0.00000 0.00000 -0.34152 4 4PX 0.00000 0.00000 0.00000 -0.15451 0.00000 5 4PY 0.00000 0.00000 0.15451 0.00000 0.00000 6 4PZ -0.00182 -0.10791 0.00000 0.00000 0.01861 7 5PX 0.00000 0.00000 0.00000 -0.04585 0.00000 8 5PY 0.00000 0.00000 0.04585 0.00000 0.00000 9 5PZ 0.00137 -0.06000 0.00000 0.00000 0.01524 10 2 I 1S 0.00005 0.09132 0.31514 0.00000 0.21164 11 2S 0.00052 0.12184 0.50193 0.00000 0.35888 12 3PX 0.00000 0.00000 0.00000 -0.01595 0.00000 13 3PY -0.00027 -0.06265 -0.03833 0.00000 0.04717 14 3PZ 0.00008 0.01306 0.01039 0.00000 -0.02202 15 4PX 0.00000 0.00000 0.00000 -0.00034 0.00000 16 4PY -0.00046 0.00111 -0.01502 0.00000 0.01116 17 4PZ -0.00001 0.00364 -0.00456 0.00000 -0.00995 18 3 I 1S 0.00005 0.09132 -0.15757 0.27292 0.21164 19 2S 0.00052 0.12184 -0.25097 0.43469 0.35888 20 3PX 0.00023 0.05426 -0.02350 0.02476 -0.04085 21 3PY 0.00013 0.03132 0.00238 0.02350 -0.02358 22 3PZ 0.00008 0.01306 -0.00520 0.00900 -0.02202 23 4PX 0.00039 -0.00096 -0.00665 0.01118 -0.00967 24 4PY 0.00023 -0.00056 -0.00350 0.00665 -0.00558 25 4PZ -0.00001 0.00364 0.00228 -0.00395 -0.00995 26 4 I 1S 0.00005 0.09132 -0.15757 -0.27292 0.21164 27 2S 0.00052 0.12184 -0.25097 -0.43469 0.35888 28 3PX -0.00023 -0.05426 0.02350 0.02476 0.04085 29 3PY 0.00013 0.03132 0.00238 -0.02350 -0.02358 30 3PZ 0.00008 0.01306 -0.00520 -0.00900 -0.02202 31 4PX -0.00039 0.00096 0.00665 0.01118 0.00967 32 4PY 0.00023 -0.00056 -0.00350 -0.00665 -0.00558 33 4PZ -0.00001 0.00364 0.00228 0.00395 -0.00995 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42512 -0.42512 -0.37477 -0.30354 -0.30354 1 1 N 1S 0.00000 0.00000 -0.04799 0.00000 0.00000 2 2S 0.00000 0.00000 0.12665 0.00000 0.00000 3 3S 0.00000 0.00000 0.11617 0.00000 0.00000 4 4PX 0.00000 0.48305 0.00000 -0.11153 0.00000 5 4PY 0.48305 0.00000 0.00000 0.00000 -0.11153 6 4PZ 0.00000 0.00000 0.45803 0.00000 0.00000 7 5PX 0.00000 0.24998 0.00000 -0.03760 0.00000 8 5PY 0.24998 0.00000 0.00000 0.00000 -0.03760 9 5PZ 0.00000 0.00000 0.25895 0.00000 0.00000 10 2 I 1S -0.09276 0.00000 0.01875 0.00000 -0.00669 11 2S -0.21168 0.00000 0.05081 0.00000 -0.00943 12 3PX 0.00000 0.11598 0.00000 0.38569 0.00000 13 3PY -0.28271 0.00000 0.13308 0.00000 0.04004 14 3PZ 0.11568 0.00000 0.16487 0.00000 -0.24995 15 4PX 0.00000 0.06552 0.00000 0.34287 0.00000 16 4PY -0.14174 0.00000 0.09270 0.00000 0.01332 17 4PZ 0.04312 0.00000 0.12782 0.00000 -0.20751 18 3 I 1S 0.04638 0.08033 0.01875 0.00579 0.00334 19 2S 0.10584 0.18332 0.05081 0.00816 0.00471 20 3PX -0.17263 -0.18304 -0.11525 0.12645 -0.14967 21 3PY 0.01631 -0.17263 -0.06654 -0.14967 0.29928 22 3PZ -0.05784 -0.10018 0.16487 0.21646 0.12498 23 4PX -0.08974 -0.08992 -0.08028 0.09570 -0.14270 24 4PY 0.01371 -0.08974 -0.04635 -0.14270 0.26048 25 4PZ -0.02156 -0.03734 0.12782 0.17971 0.10375 26 4 I 1S 0.04638 -0.08033 0.01875 -0.00579 0.00334 27 2S 0.10584 -0.18332 0.05081 -0.00816 0.00471 28 3PX 0.17263 -0.18304 0.11525 0.12645 0.14967 29 3PY 0.01631 0.17263 -0.06654 0.14967 0.29928 30 3PZ -0.05784 0.10018 0.16487 -0.21646 0.12498 31 4PX 0.08974 -0.08992 0.08028 0.09570 0.14270 32 4PY 0.01371 0.08974 -0.04635 0.14270 0.26048 33 4PZ -0.02156 0.03734 0.12782 -0.17971 0.10375 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28254 -0.28254 -0.26940 -0.25670 -0.17531 1 1 N 1S 0.00000 0.00000 0.00000 -0.06777 -0.07560 2 2S 0.00000 0.00000 0.00000 0.16045 0.14415 3 3S 0.00000 0.00000 0.00000 0.27313 0.50678 4 4PX 0.00000 0.06107 0.00000 0.00000 0.00000 5 4PY -0.06107 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.35760 -0.44826 7 5PX 0.00000 0.01730 0.00000 0.00000 0.00000 8 5PY -0.01730 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.22114 -0.29792 10 2 I 1S -0.00758 0.00000 0.00000 -0.00896 -0.02935 11 2S -0.01801 0.00000 0.00000 -0.00379 -0.07516 12 3PX 0.00000 -0.21306 0.35404 0.00000 0.00000 13 3PY 0.23076 0.00000 0.00000 0.09103 0.27350 14 3PZ 0.36913 0.00000 0.00000 -0.28513 -0.00281 15 4PX 0.00000 -0.19526 0.31262 0.00000 0.00000 16 4PY 0.20044 0.00000 0.00000 0.06078 0.32888 17 4PZ 0.32662 0.00000 0.00000 -0.26340 -0.01099 18 3 I 1S 0.00379 -0.00657 0.00000 -0.00896 -0.02935 19 2S 0.00900 -0.01560 0.00000 -0.00379 -0.07516 20 3PX 0.00766 -0.22633 -0.17702 -0.07884 -0.23685 21 3PY 0.21749 -0.00766 0.30661 -0.04552 -0.13675 22 3PZ -0.18456 0.31967 0.00000 -0.28513 -0.00281 23 4PX 0.00225 -0.19915 -0.15631 -0.05264 -0.28482 24 4PY 0.19655 -0.00225 0.27074 -0.03039 -0.16444 25 4PZ -0.16331 0.28286 0.00000 -0.26340 -0.01099 26 4 I 1S 0.00379 0.00657 0.00000 -0.00896 -0.02935 27 2S 0.00900 0.01560 0.00000 -0.00379 -0.07516 28 3PX -0.00766 -0.22633 -0.17702 0.07884 0.23685 29 3PY 0.21749 0.00766 -0.30661 -0.04552 -0.13675 30 3PZ -0.18456 -0.31967 0.00000 -0.28513 -0.00281 31 4PX -0.00225 -0.19915 -0.15631 0.05264 0.28482 32 4PY 0.19655 0.00225 -0.27074 -0.03039 -0.16444 33 4PZ -0.16331 -0.28286 0.00000 -0.26340 -0.01099 16 17 18 19 20 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.09599 -0.09599 0.33747 0.33747 0.34075 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00717 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00821 3 3S 0.00000 0.00000 0.00000 0.00000 0.20528 4 4PX 0.00000 0.56822 0.00000 -0.36007 0.00000 5 4PY 0.56822 0.00000 -0.36007 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.18673 7 5PX 0.00000 0.57510 0.00000 0.74531 0.00000 8 5PY 0.57510 0.00000 0.74531 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00658 10 2 I 1S -0.09921 0.00000 -0.08446 0.00000 -0.01178 11 2S -0.31231 0.00000 -0.33658 0.00000 -0.02559 12 3PX 0.00000 -0.04400 0.00000 0.07063 0.00000 13 3PY 0.32291 0.00000 -0.95119 0.00000 0.07835 14 3PZ -0.12871 0.00000 0.30407 0.00000 0.73914 15 4PX 0.00000 -0.07813 0.00000 -0.03381 0.00000 16 4PY 0.59454 0.00000 1.43704 0.00000 -0.02314 17 4PZ -0.23661 0.00000 -0.45000 0.00000 -0.71848 18 3 I 1S 0.04960 0.08592 0.04223 0.07314 -0.01178 19 2S 0.15615 0.27047 0.16829 0.29149 -0.02559 20 3PX 0.15888 0.23119 -0.44246 -0.69573 -0.06785 21 3PY 0.04773 0.15888 -0.18482 -0.44246 -0.03918 22 3PZ 0.06435 0.11146 -0.15203 -0.26333 0.73914 23 4PX 0.29127 0.42637 0.63690 1.06933 0.02004 24 4PY 0.09004 0.29127 0.33390 0.63690 0.01157 25 4PZ 0.11831 0.20491 0.22500 0.38971 -0.71848 26 4 I 1S 0.04960 -0.08592 0.04223 -0.07314 -0.01178 27 2S 0.15615 -0.27047 0.16829 -0.29149 -0.02559 28 3PX -0.15888 0.23119 0.44246 -0.69573 0.06785 29 3PY 0.04773 -0.15888 -0.18482 0.44246 -0.03918 30 3PZ 0.06435 -0.11146 -0.15203 0.26333 0.73914 31 4PX -0.29127 0.42637 -0.63690 1.06933 -0.02004 32 4PY 0.09004 -0.29127 0.33390 -0.63690 0.01157 33 4PZ 0.11831 -0.20491 0.22500 -0.38971 -0.71848 21 22 23 24 25 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.35885 0.36392 0.36392 0.40273 0.40273 1 1 N 1S 0.00291 0.00000 0.00000 0.00000 0.00000 2 2S -0.22079 0.00000 0.00000 0.00000 0.00000 3 3S 0.88514 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00525 0.00000 0.00000 0.02267 5 4PY 0.00000 0.00000 0.00525 -0.02267 0.00000 6 4PZ 0.35066 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.12708 0.00000 0.00000 0.01064 8 5PY 0.00000 0.00000 -0.12708 -0.01064 0.00000 9 5PZ -0.50668 0.00000 0.00000 0.00000 0.00000 10 2 I 1S -0.00550 0.00000 -0.03593 -0.01188 0.00000 11 2S -0.04504 0.00000 -0.05135 -0.02374 0.00000 12 3PX 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0.00917 0.00938 0.01139 0.00029 24 4PY 0.00229 0.00938 -0.00314 0.00380 -0.00094 25 4PZ -0.00407 0.00386 0.00129 -0.01266 0.00000 26 4 I 1S 0.00002 -0.00391 -0.00130 -0.00013 0.00000 27 2S -0.00100 -0.01762 -0.00587 -0.00274 -0.00002 28 3PX 0.00739 0.02406 0.01622 0.01393 0.00001 29 3PY 0.00246 0.01622 -0.00055 0.00464 -0.00003 30 3PZ -0.00045 0.00764 0.00255 -0.00409 0.00000 31 4PX 0.00687 0.00917 0.00938 0.01139 0.00029 32 4PY 0.00229 0.00938 -0.00314 0.00380 -0.00094 33 4PZ -0.00407 0.00386 0.00129 -0.01266 0.00000 11 12 13 14 15 11 2S 0.88678 12 3PX 0.00000 0.66640 13 3PY 0.00000 0.00000 0.33678 14 3PZ 0.00000 0.00000 0.00000 0.64271 15 4PX 0.00000 0.42334 0.00000 0.00000 0.51542 16 4PY 0.00000 0.00000 0.15326 0.00000 0.00000 17 4PZ 0.00000 0.00000 0.00000 0.39680 0.00000 18 3 I 1S -0.00002 -0.00002 0.00000 0.00000 -0.00062 19 2S -0.00021 -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 -0.00423 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PX 0.00153 -0.00042 -0.00056 0.00000 -0.00064 24 4PY -0.00416 -0.00375 -0.00739 0.00000 -0.01120 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 -0.00021 -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 -0.00423 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PX 0.00153 -0.00042 -0.00056 0.00000 -0.00064 32 4PY -0.00416 -0.00375 -0.00739 0.00000 -0.01120 33 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 16 17 18 19 20 16 4PY 0.14617 17 4PZ 0.00000 0.47490 18 3 I 1S -0.00003 0.00000 0.32317 19 2S 0.00021 0.00000 0.43094 0.88678 20 3PX -0.00104 0.00000 0.00000 0.00000 0.41919 21 3PY -0.00622 0.00000 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 23 4PX -0.00023 0.00000 0.00000 0.00000 0.22078 24 4PY -0.01617 0.00000 0.00000 0.00000 0.00000 25 4PZ 0.00000 0.00176 0.00000 0.00000 0.00000 26 4 I 1S -0.00003 0.00000 0.00000 -0.00002 -0.00002 27 2S 0.00021 0.00000 -0.00002 -0.00021 -0.00047 28 3PX -0.00104 0.00000 -0.00002 -0.00047 -0.00119 29 3PY -0.00622 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 31 4PX -0.00023 0.00000 -0.00065 -0.00264 -0.01234 32 4PY -0.01617 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00176 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PY 0.58400 22 3PZ 0.00000 0.64271 23 4PX 0.00000 0.00000 0.23848 24 4PY 0.35582 0.00000 0.00000 0.42311 25 4PZ 0.00000 0.39680 0.00000 0.00000 0.47490 26 4 I 1S 0.00000 0.00000 -0.00065 0.00000 0.00000 27 2S 0.00000 0.00000 -0.00264 0.00000 0.00000 28 3PX 0.00000 0.00000 -0.01234 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 -0.02965 0.00000 0.00000 32 4PY 0.00021 0.00000 0.00000 0.00141 0.00000 33 4PZ 0.00000 0.00030 0.00000 0.00000 0.00176 26 27 28 29 30 26 4 I 1S 0.32317 27 2S 0.43094 0.88678 28 3PX 0.00000 0.00000 0.41919 29 3PY 0.00000 0.00000 0.00000 0.58400 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.64271 31 4PX 0.00000 0.00000 0.22078 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.35582 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.39680 31 32 33 31 4PX 0.23848 32 4PY 0.00000 0.42311 33 4PZ 0.00000 0.00000 0.47490 Gross orbital populations: 1 1 1 N 1S 1.99896 2 2S 0.94510 3 3S 1.04578 4 4PX 0.78747 5 4PY 0.78747 6 4PZ 0.95546 7 5PX 0.37406 8 5PY 0.37406 9 5PZ 0.49766 10 2 I 1S 0.73974 11 2S 1.24305 12 3PX 1.08294 13 3PY 0.59688 14 3PZ 1.04507 15 4PX 0.89556 16 4PY 0.29322 17 4PZ 0.84820 18 3 I 1S 0.73974 19 2S 1.24305 20 3PX 0.71840 21 3PY 0.96143 22 3PZ 1.04507 23 4PX 0.44380 24 4PY 0.74497 25 4PZ 0.84820 26 4 I 1S 0.73974 27 2S 1.24305 28 3PX 0.71840 29 3PY 0.96143 30 3PZ 1.04507 31 4PX 0.44380 32 4PY 0.74497 33 4PZ 0.84820 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.580322 0.061895 0.061895 0.061895 2 I 0.061895 6.801017 -0.059124 -0.059124 3 I 0.061895 -0.059124 6.801017 -0.059124 4 I 0.061895 -0.059124 -0.059124 6.801017 Mulliken charges: 1 1 N -0.766009 2 I 0.255336 3 I 0.255336 4 I 0.255336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.766009 2 I 0.255336 3 I 0.255336 4 I 0.255336 APT charges: 1 1 N 0.591759 2 I -0.197293 3 I -0.197263 4 I -0.197263 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.591759 2 I -0.197293 3 I -0.197263 4 I -0.197263 Electronic spatial extent (au): = 476.7319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5920 Tot= 1.5920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5006 YY= -61.5006 ZZ= -69.0439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5144 YY= 2.5144 ZZ= -5.0288 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.1871 ZZZ= -8.7098 XYY= 0.0000 XXY= -17.1871 XXZ= -7.8965 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.8965 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5187 YYYY= -803.5187 ZZZZ= -133.4908 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.2133 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -267.8396 XXZZ= -171.6164 YYZZ= -171.6164 XXYZ= 10.2133 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724764725394D+01 E-N=-3.075194569916D+02 KE= 6.388210839848D+01 Symmetry A' KE= 5.784442842853D+01 Symmetry A" KE= 6.037679969954D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.462185 22.064386 2 (A1)--O -0.885271 1.534306 3 (E)--O -0.703141 0.422268 4 (E)--O -0.703141 0.422268 5 (A1)--O -0.637250 0.893333 6 (E)--O -0.425119 1.000768 7 (E)--O -0.425119 1.000768 8 (A1)--O -0.374769 0.968728 9 (E)--O -0.303542 0.507657 10 (E)--O -0.303542 0.507657 11 (E)--O -0.282536 0.532491 12 (E)--O -0.282536 0.532491 13 (A2)--O -0.269402 0.555656 14 (A1)--O -0.256697 0.998278 15 (A1)--V -0.175310 1.199425 16 (E)--V -0.095988 1.362714 17 (E)--V -0.095988 1.362714 18 (E)--V 0.337467 1.040587 19 (E)--V 0.337467 1.040587 20 (A1)--V 0.340750 0.884277 21 (A1)--V 0.358853 1.056050 22 (E)--V 0.363916 0.850101 23 (E)--V 0.363916 0.850101 24 (E)--V 0.402727 0.866190 25 (E)--V 0.402727 0.866190 26 (A2)--V 0.444722 0.886157 27 (A1)--V 0.503867 1.966214 28 (E)--V 0.589496 2.117626 29 (E)--V 0.589496 2.117626 30 (A1)--V 0.983119 3.144224 31 (A1)--V 8.591463 2.421323 32 (E)--V 10.218684 2.673434 33 (E)--V 10.218684 2.673434 Total kinetic energy from orbitals= 6.388210839848D+01 Exact polarizability: 100.270 0.000 100.271 0.000 -0.001 14.263 Approx polarizability: 165.625 0.000 165.625 0.000 0.000 28.889 ******************************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: ZQRNI3OPTIM2freq 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 -14.37065 2 N 1 S Val( 2S) 1.87154 -0.81853 3 N 1 S Ryd( 3S) 0.00117 1.00422 4 N 1 px Val( 2p) 1.29076 -0.32881 5 N 1 px Ryd( 3p) 0.00169 0.67120 6 N 1 py Val( 2p) 1.29076 -0.32881 7 N 1 py Ryd( 3p) 0.00169 0.67120 8 N 1 pz Val( 2p) 1.49720 -0.31239 9 N 1 pz Ryd( 3p) 0.00075 0.48093 10 I 2 S Val( 5S) 1.93533 -0.66055 11 I 2 S Ryd( 6S) 0.00032 9.48230 12 I 2 px Val( 5p) 1.97837 -0.29218 13 I 2 px Ryd( 6p) 0.00092 0.41121 14 I 2 py Val( 5p) 0.87910 -0.24919 15 I 2 py Ryd( 6p) 0.00275 0.43908 16 I 2 pz Val( 5p) 1.88361 -0.28428 17 I 2 pz Ryd( 6p) 0.00110 0.38610 18 I 3 S Val( 5S) 1.93533 -0.66055 19 I 3 S Ryd( 6S) 0.00032 9.48230 20 I 3 px Val( 5p) 1.15391 -0.25994 21 I 3 px Ryd( 6p) 0.00230 0.43211 22 I 3 py Val( 5p) 1.70355 -0.28143 23 I 3 py Ryd( 6p) 0.00138 0.41818 24 I 3 pz Val( 5p) 1.88361 -0.28428 25 I 3 pz Ryd( 6p) 0.00110 0.38610 26 I 4 S Val( 5S) 1.93533 -0.66055 27 I 4 S Ryd( 6S) 0.00032 9.48230 28 I 4 px Val( 5p) 1.15391 -0.25994 29 I 4 px Ryd( 6p) 0.00230 0.43211 30 I 4 py Val( 5p) 1.70355 -0.28143 31 I 4 py Ryd( 6p) 0.00138 0.41818 32 I 4 pz Val( 5p) 1.88361 -0.28428 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 -0.95551 1.99997 5.95026 0.00529 7.95551 I 2 0.31850 46.00000 6.67640 0.00509 52.68150 I 3 0.31850 46.00000 6.67640 0.00509 52.68150 I 4 0.31850 46.00000 6.67640 0.00509 52.68150 ======================================================================= * Total * 0.00000 139.99997 25.97947 0.02056 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99997 ( 99.9984% of 2) Valence 25.97947 ( 99.9210% of 26) Natural Minimal Basis 165.97944 ( 99.9876% of 166) Natural Rydberg Basis 0.02056 ( 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) 1.90 165.77067 0.22933 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 25.77070 ( 99.118% of 26) ================== ============================ Total Lewis 165.77067 ( 99.862% of 166) ----------------------------------------------------- Valence non-Lewis 0.21852 ( 0.132% of 166) Rydberg non-Lewis 0.01081 ( 0.007% of 166) ================== ============================ Total non-Lewis 0.22933 ( 0.138% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99833) BD ( 1) N 1 - I 2 ( 64.62%) 0.8039* N 1 s( 6.77%)p13.78( 93.23%) 0.0000 0.2600 0.0086 0.0000 0.0000 0.8165 -0.0005 -0.5154 -0.0041 ( 35.38%) 0.5948* I 2 s( 4.58%)p20.81( 95.42%) 0.2133 0.0188 0.0000 0.0000 -0.9434 0.0573 0.2459 -0.0201 2. (1.99833) BD ( 1) N 1 - I 3 ( 64.62%) 0.8039* N 1 s( 6.77%)p13.78( 93.23%) 0.0000 -0.2600 -0.0086 0.7071 -0.0004 0.4082 -0.0002 0.5154 0.0041 ( 35.38%) 0.5948* I 3 s( 4.58%)p20.81( 95.42%) -0.2133 -0.0188 -0.8170 0.0496 -0.4717 0.0286 -0.2459 0.0201 3. (1.99833) BD ( 1) N 1 - I 4 ( 64.62%) 0.8039* N 1 s( 6.77%)p13.78( 93.23%) 0.0000 0.2600 0.0086 0.7071 -0.0004 -0.4082 0.0002 -0.5154 -0.0041 ( 35.38%) 0.5948* I 4 s( 4.58%)p20.81( 95.42%) 0.2133 0.0188 -0.8170 0.0496 0.4717 -0.0286 0.2459 -0.0201 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. (1.99909) LP ( 1) N 1 s( 79.72%)p 0.25( 20.28%) 0.0000 0.8928 -0.0037 0.0000 0.0000 0.0000 0.0000 0.4503 0.0027 6. (1.99929) LP ( 1) I 2 s( 81.39%)p 0.23( 18.61%) 0.9022 -0.0017 0.0000 0.0000 0.0937 -0.0092 -0.4210 -0.0006 7. (1.97863) 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. (1.94761) LP ( 3) I 2 s( 14.06%)p 6.11( 85.94%) 0.3749 0.0006 0.0000 0.0000 0.3123 0.0049 0.8728 0.0094 9. (1.99929) LP ( 1) I 3 s( 81.39%)p 0.23( 18.61%) 0.9022 -0.0017 -0.0811 0.0080 -0.0468 0.0046 -0.4210 -0.0006 10. (1.97863) 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. (1.94761) LP ( 3) I 3 s( 14.06%)p 6.11( 85.94%) 0.3749 0.0006 -0.2705 -0.0043 -0.1562 -0.0025 0.8728 0.0094 12. (1.99929) LP ( 1) I 4 s( 81.39%)p 0.23( 18.61%) 0.9022 -0.0017 0.0811 -0.0080 -0.0468 0.0046 -0.4210 -0.0006 13. (1.97863) 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. (1.94761) LP ( 3) I 4 s( 14.06%)p 6.11( 85.94%) 0.3749 0.0006 0.2705 0.0043 -0.1562 -0.0025 0.8728 0.0094 15. (0.00168) RY*( 1) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0006 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 0.0006 1.0000 0.0000 0.0000 17. (0.00107) RY*( 3) N 1 s( 86.93%)p 0.15( 13.07%) 0.0000 -0.0035 0.9323 0.0000 0.0000 0.0000 0.0000 0.0167 -0.3612 18. (0.00062) RY*( 4) N 1 s( 13.05%)p 6.66( 86.95%) 0.0000 -0.0005 0.3612 0.0000 0.0000 0.0000 0.0000 -0.0016 0.9325 19. (0.00078) RY*( 1) I 2 s( 1.82%)p54.03( 98.18%) -0.0050 0.1347 0.0000 0.0000 0.0529 0.6305 -0.0122 -0.7625 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( 19.94%)p 4.01( 80.06%) -0.0041 0.4465 0.0000 0.0000 0.0291 0.6474 -0.0193 0.6166 22. (0.00001) RY*( 4) I 2 s( 78.21%)p 0.28( 21.79%) 23. (0.00078) RY*( 1) I 3 s( 1.82%)p54.03( 98.18%) -0.0050 0.1347 -0.0458 -0.5460 -0.0264 -0.3153 -0.0122 -0.7625 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( 19.94%)p 4.01( 80.06%) -0.0041 0.4465 -0.0252 -0.5607 -0.0146 -0.3237 -0.0193 0.6166 26. (0.00001) RY*( 4) I 3 s( 78.21%)p 0.28( 21.79%) 27. (0.00078) RY*( 1) I 4 s( 1.82%)p54.03( 98.18%) -0.0050 0.1347 0.0458 0.5460 -0.0264 -0.3153 -0.0122 -0.7625 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( 19.94%)p 4.01( 80.06%) -0.0041 0.4465 0.0252 0.5607 -0.0146 -0.3237 -0.0193 0.6166 30. (0.00001) RY*( 4) I 4 s( 78.21%)p 0.28( 21.79%) 31. (0.07284) BD*( 1) N 1 - I 2 ( 35.38%) 0.5948* N 1 s( 6.77%)p13.78( 93.23%) 0.0000 -0.2600 -0.0086 0.0000 0.0000 -0.8165 0.0005 0.5154 0.0041 ( 64.62%) -0.8039* I 2 s( 4.58%)p20.81( 95.42%) -0.2133 -0.0188 0.0000 0.0000 0.9434 -0.0573 -0.2459 0.0201 32. (0.07284) BD*( 1) N 1 - I 3 ( 35.38%) 0.5948* N 1 s( 6.77%)p13.78( 93.23%) 0.0000 0.2600 0.0086 -0.7071 0.0004 -0.4082 0.0002 -0.5154 -0.0041 ( 64.62%) -0.8039* I 3 s( 4.58%)p20.81( 95.42%) 0.2133 0.0188 0.8170 -0.0496 0.4717 -0.0286 0.2459 -0.0201 33. (0.07284) BD*( 1) N 1 - I 4 ( 35.38%) 0.5948* N 1 s( 6.77%)p13.78( 93.23%) 0.0000 -0.2600 -0.0086 -0.7071 0.0004 0.4082 -0.0002 0.5154 0.0041 ( 64.62%) -0.8039* I 4 s( 4.58%)p20.81( 95.42%) -0.2133 -0.0188 0.8170 -0.0496 -0.4717 0.0286 -0.2459 0.0201 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.0 90.0 122.5 90.0 14.5 75.7 270.0 3.7 2. BD ( 1) N 1 - I 3 108.0 210.0 122.5 210.0 14.5 75.7 30.0 3.7 3. BD ( 1) N 1 - I 4 108.0 330.0 122.5 330.0 14.5 75.7 150.0 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 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.8 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.8 330.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 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 2.78 0.25 0.023 8. LP ( 3) I 2 / 33. BD*( 1) N 1 - I 4 2.78 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 2.78 0.25 0.023 11. LP ( 3) I 3 / 33. BD*( 1) N 1 - I 4 2.78 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 2.78 0.25 0.023 14. LP ( 3) I 4 / 32. BD*( 1) N 1 - I 3 2.78 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 1.99833 -0.51066 2. BD ( 1) N 1 - I 3 1.99833 -0.51066 3. BD ( 1) N 1 - I 4 1.99833 -0.51066 4. CR ( 1) N 1 1.99997 -14.37058 5. LP ( 1) N 1 1.99909 -0.67589 6. LP ( 1) I 2 1.99929 -0.60448 7. LP ( 2) I 2 1.97863 -0.29227 32(v),33(v) 8. LP ( 3) I 2 1.94761 -0.33932 32(v),33(v) 9. LP ( 1) I 3 1.99929 -0.60448 10. LP ( 2) I 3 1.97863 -0.29227 31(v),33(v) 11. LP ( 3) I 3 1.94761 -0.33932 31(v),33(v) 12. LP ( 1) I 4 1.99929 -0.60448 13. LP ( 2) I 4 1.97863 -0.29227 31(v),32(v) 14. LP ( 3) I 4 1.94761 -0.33932 31(v),32(v) 15. RY*( 1) N 1 0.00168 0.67117 16. RY*( 2) N 1 0.00168 0.67117 17. RY*( 3) N 1 0.00107 0.91396 18. RY*( 4) N 1 0.00062 0.57009 19. RY*( 1) I 2 0.00078 0.70724 20. RY*( 2) I 2 0.00066 0.41130 21. RY*( 3) I 2 0.00047 2.53342 22. RY*( 4) I 2 0.00001 7.05047 23. RY*( 1) I 3 0.00078 0.70724 24. RY*( 2) I 3 0.00066 0.41130 25. RY*( 3) I 3 0.00047 2.53342 26. RY*( 4) I 3 0.00001 7.05047 27. RY*( 1) I 4 0.00078 0.70724 28. RY*( 2) I 4 0.00066 0.41130 29. RY*( 3) I 4 0.00047 2.53342 30. RY*( 4) I 4 0.00001 7.05047 31. BD*( 1) N 1 - I 2 0.07284 -0.09374 32. BD*( 1) N 1 - I 3 0.07284 -0.09374 33. BD*( 1) N 1 - I 4 0.07284 -0.09374 ------------------------------- Total Lewis 165.77067 ( 99.8618%) Valence non-Lewis 0.21852 ( 0.1316%) Rydberg non-Lewis 0.01081 ( 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 --- -22.8256 -22.8222 -19.9147 -0.0037 0.0040 0.0247 Low frequencies --- 101.6697 101.6699 153.3342 Diagonal vibrational polarizability: 9.3723135 9.3742624 1.8291725 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 -- 101.6697 101.6699 153.3342 Red. masses -- 111.2741 111.2741 97.0315 Frc consts -- 0.6777 0.6777 1.3441 IR Inten -- 0.6499 0.6505 1.3755 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 -- 328.4126 497.2324 497.2351 Red. masses -- 14.9850 14.7937 14.7937 Frc consts -- 0.9522 2.1550 2.1550 IR Inten -- 1.0209 70.5465 70.5803 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 -- 2953.719532953.719535863.47085 X -0.55609 0.83112 0.00000 Y 0.83112 0.55609 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02932 0.02932 0.01477 Rotational constants (GHZ): 0.61101 0.61101 0.30779 Zero-point vibrational energy 10046.0 (Joules/Mol) 2.40104 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.28 146.28 220.61 472.51 715.41 (Kelvin) 715.41 Zero-point correction= 0.003826 (Hartree/Particle) Thermal correction to Energy= 0.009597 Thermal correction to Enthalpy= 0.010542 Thermal correction to Gibbs Free Energy= -0.030321 Sum of electronic and zero-point Energies= -88.802216 Sum of electronic and thermal Energies= -88.796445 Sum of electronic and thermal Enthalpies= -88.795501 Sum of electronic and thermal Free Energies= -88.836364 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.022 15.887 86.003 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.120 Vibrational 4.245 9.926 12.073 Vibration 1 0.604 1.948 3.422 Vibration 2 0.604 1.948 3.422 Vibration 3 0.619 1.899 2.630 Vibration 4 0.712 1.619 1.268 Vibration 5 0.853 1.256 0.665 Vibration 6 0.853 1.256 0.665 Q Log10(Q) Ln(Q) Total Bot 0.884770D+14 13.946830 32.113764 Total V=0 0.509102D+16 15.706805 36.166255 Vib (Bot) 0.336353D+00 -0.473204 -1.089593 Vib (Bot) 1 0.201792D+01 0.304903 0.702066 Vib (Bot) 2 0.201791D+01 0.304902 0.702064 Vib (Bot) 3 0.132111D+01 0.120940 0.278475 Vib (Bot) 4 0.569492D+00 -0.244512 -0.563010 Vib (Bot) 5 0.331347D+00 -0.479717 -1.104590 Vib (Bot) 6 0.331344D+00 -0.479721 -1.104597 Vib (V=0) 0.193540D+02 1.286770 2.962898 Vib (V=0) 1 0.257894D+01 0.411441 0.947378 Vib (V=0) 2 0.257894D+01 0.411440 0.947377 Vib (V=0) 3 0.191256D+01 0.281616 0.648445 Vib (V=0) 4 0.125784D+01 0.099625 0.229396 Vib (V=0) 5 0.109983D+01 0.041324 0.095152 Vib (V=0) 6 0.109982D+01 0.041323 0.095150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853438D+06 5.931172 13.657028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000119900 2 53 0.005890407 -0.003400828 -0.000039967 3 53 0.000000000 0.006801656 -0.000039967 4 53 -0.005890407 -0.003400828 -0.000039967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006801656 RMS 0.003401063 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 0.12322 Y1 0.00000 0.12322 Z1 0.00001 0.00000 0.05342 X2 -0.05534 0.02471 0.01288 0.07872 Y2 0.02471 -0.02681 -0.00744 -0.03536 0.03790 Z2 0.02344 -0.01353 -0.01780 -0.01754 0.01013 X3 -0.01254 0.00000 0.00000 -0.00247 0.01262 Y3 0.00000 -0.06960 0.01488 0.00868 -0.01477 Z3 0.00000 0.02707 -0.01781 0.00114 -0.00341 X4 -0.05534 -0.02471 -0.01288 -0.02092 -0.00197 Y4 -0.02471 -0.02681 -0.00744 0.00197 0.00368 Z4 -0.02344 -0.01353 -0.01781 0.00352 0.00072 Z2 X3 Y3 Z3 X4 Z2 0.01020 X3 -0.00238 0.01748 Y3 0.00269 0.00000 0.09914 Z3 0.00380 0.00000 -0.02025 0.01020 X4 -0.00352 -0.00247 -0.00868 -0.00114 0.07872 Y4 0.00072 -0.01262 -0.01477 -0.00341 0.03536 Z4 0.00380 0.00238 0.00269 0.00380 0.01754 Y4 Z4 Y4 0.03790 Z4 0.01013 0.01020 ITU= 0 Eigenvalues --- 0.04379 0.04379 0.05863 0.14153 0.19963 Eigenvalues --- 0.19963 Angle between quadratic step and forces= 22.40 degrees. ClnCor: largest displacement from symmetrization is 2.32D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 2. 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 1.22201 0.00012 0.00000 -0.03471 -0.03471 1.18730 X2 3.39872 0.00589 0.00000 0.05031 0.05031 3.44903 Y2 -1.96225 -0.00340 0.00000 -0.02904 -0.02904 -1.99130 Z2 -0.05380 -0.00004 0.00000 0.01157 0.01157 -0.04223 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.92451 0.00680 0.00000 0.05809 0.05809 3.98260 Z3 -0.05380 -0.00004 0.00000 0.01157 0.01157 -0.04223 X4 -3.39872 -0.00589 0.00000 -0.05031 -0.05031 -3.44903 Y4 -1.96225 -0.00340 0.00000 -0.02904 -0.02904 -1.99130 Z4 -0.05380 -0.00004 0.00000 0.01157 0.01157 -0.04223 Item Value Threshold Converged? Maximum Force 0.006802 0.000450 NO RMS Force 0.003401 0.000300 NO Maximum Displacement 0.058089 0.001800 NO RMS Displacement 0.031265 0.001200 NO Predicted change in Energy=-5.898719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-028|Freq|RB3LYP|LANL2DZ|I3N1|QZ3617|22 -May-2019|0||# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||ZQ RNI3OPTIM2freq||0,1|N,0.,0.,0.64666098|I,1.798527262,-1.0383801966,-0. 02846935|I,-0.000000002,2.0767603966,-0.02846935|I,-1.79852726,-1.0383 802,-0.02846935||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8060422|RM SD=2.671e-010|RMSF=3.401e-003|ZeroPoint=0.0038263|Thermal=0.0095974|Di pole=0.,0.,-0.6263305|DipoleDeriv=0.9597088,-0.0001064,-0.000036,-0.00 01064,0.959586,0.0000208,-0.0001736,0.0001002,-0.1440168,-0.5211605,0. 3485425,0.1710894,0.3485425,-0.1186983,-0.0987785,0.2721148,-0.1571056 ,0.0479802,0.0825517,0.0000678,0.0000025,-0.0000158,-0.7223401,0.19754 05,0.0000255,0.3141551,0.0479992,-0.5211397,-0.3485572,-0.1710739,-0.3 484735,-0.1186487,-0.0987724,-0.2720536,-0.1570997,0.0479992|Polar=100 .270399,-0.0004595,100.2698684,-0.0008304,0.0004795,14.2631485|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.12322179,-0.00000057,0.12322113,0.000007 21,-0.00000416,0.05342125,-0.05533797,0.02470977,0.01288133,0.07872424 ,0.02470977,-0.02680559,-0.00743704,-0.03535744,0.03789698,0.02343916, -0.01353261,-0.01780265,-0.01753729,0.01012516,0.01019873,-0.01254295, -0.00000215,-0.00000098,-0.00247016,0.01261978,-0.00238265,0.01748336, 0.00000019,-0.06960367,0.01487654,0.00868185,-0.01476867,0.00268762,0. ,0.09913787,-0.00000177,0.02706631,-0.01780598,0.00113623,-0.00340724, 0.00380196,0.,-0.02025032,0.01019873,-0.05533764,-0.02470733,-0.012883 95,-0.02091792,-0.00196897,-0.00351887,-0.00247016,-0.00868185,-0.0011 3623,0.07872424,-0.02470967,-0.02680898,-0.00743742,0.00196897,0.00367 909,0.00071962,-0.01261978,-0.01476867,-0.00340724,0.03535744,0.037896 98,-0.02344100,-0.01353162,-0.01780598,0.00351887,0.00071962,0.0038019 6,0.00238265,0.00268762,0.00380196,0.01753729,0.01012516,0.01019873||0 .,0.,-0.00011990,-0.00589041,0.00340083,0.00003997,0.,-0.00680166,0.00 003997,0.00589041,0.00340083,0.00003997|||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 19:23:44 2019.