Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13152. 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 15-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dz417\Desktop\3rdyearlab\NH3 OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------- # freq b3lyp/lanl2mb 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=2,11=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 opt frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64813 I 0. 1.9139 -0.02853 I -1.65749 -0.95695 -0.02853 I 1.65749 -0.95695 -0.02853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648132 2 53 0 0.000000 1.913903 -0.028534 3 53 0 -1.657488 -0.956951 -0.028534 4 53 0 1.657488 -0.956951 -0.028534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.314976 0.000000 4 I 2.030000 3.314976 3.314976 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 0.648132 2 53 0 0.000000 1.913903 -0.028534 3 53 0 -1.657488 -0.956951 -0.028534 4 53 0 1.657488 -0.956951 -0.028534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7184364 0.7184364 0.3624042 Standard basis: LANL2MB (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 61.7856690049 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= 36 NPrTT= 324 LenC2= 37 LenP2D= 324. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 17 RedAO= T EigKep= 4.25D-01 NBF= 11 6 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 11 6 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= 9.91D+01 ExpMxC= 9.91D+01 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) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=891645. 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) = -88.0474634927 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.3920 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 17 NOA= 14 NOB= 14 NVA= 3 NVB= 3 **** Warning!!: The smallest alpha delta epsilon is 0.92832695D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 324. 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=870990. 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= 4.67D-16 1.11D-08 XBig12= 1.01D+02 5.59D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.67D-16 1.11D-08 XBig12= 7.87D+00 1.49D+00. 9 vectors produced by pass 2 Test12= 4.67D-16 1.11D-08 XBig12= 7.11D-02 1.74D-01. 8 vectors produced by pass 3 Test12= 4.67D-16 1.11D-08 XBig12= 1.99D-05 1.92D-03. 3 vectors produced by pass 4 Test12= 4.67D-16 1.11D-08 XBig12= 5.27D-09 3.21D-05. 1 vectors produced by pass 5 Test12= 4.67D-16 1.11D-08 XBig12= 4.11D-13 4.46D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 39 with 9 vectors. Isotropic polarizability for W= 0.000000 44.07 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) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.27451 -0.96925 -0.73328 -0.73328 -0.63412 Alpha occ. eigenvalues -- -0.45018 -0.45018 -0.40188 -0.32238 -0.32238 Alpha occ. eigenvalues -- -0.28945 -0.28945 -0.26970 -0.23909 Alpha virt. eigenvalues -- -0.14626 -0.02705 -0.02705 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.27451 -0.96925 -0.73328 -0.73328 -0.63412 1 1 N 1S 0.99301 -0.20680 0.00000 0.00000 -0.13250 2 2S 0.03068 0.73060 0.00000 0.00000 0.56173 3 2PX 0.00000 0.00000 -0.23612 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.23612 0.00000 5 2PZ -0.00298 -0.16931 0.00000 0.00000 -0.03312 6 2 I 1S -0.00265 0.20438 0.00000 0.76376 -0.53529 7 2PX 0.00000 0.00000 -0.02726 0.00000 0.00000 8 2PY 0.00405 -0.07852 0.00000 -0.10599 -0.07046 9 2PZ -0.00165 0.01773 0.00000 0.02315 0.04798 10 3 I 1S -0.00265 0.20438 0.66144 -0.38188 -0.53529 11 2PX -0.00351 0.06800 0.07268 -0.05770 0.06102 12 2PY -0.00203 0.03926 0.05770 -0.00605 0.03523 13 2PZ -0.00165 0.01773 0.02005 -0.01157 0.04798 14 4 I 1S -0.00265 0.20438 -0.66144 -0.38188 -0.53529 15 2PX 0.00351 -0.06800 0.07268 0.05770 -0.06102 16 2PY -0.00203 0.03926 -0.05770 -0.00605 0.03523 17 2PZ -0.00165 0.01773 -0.02005 -0.01157 0.04798 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.45018 -0.45018 -0.40188 -0.32238 -0.32238 1 1 N 1S 0.00000 0.00000 -0.05310 0.00000 0.00000 2 2S 0.00000 0.00000 0.24212 0.00000 0.00000 3 2PX 0.00000 0.54389 0.00000 -0.15319 0.00000 4 2PY 0.54389 0.00000 0.00000 0.00000 -0.15319 5 2PZ 0.00000 0.00000 0.52191 0.00000 0.00000 6 2 I 1S -0.30901 0.00000 0.07667 0.00000 -0.02984 7 2PX 0.00000 0.20228 0.00000 0.65517 0.00000 8 2PY -0.45188 0.00000 0.22521 0.00000 0.05051 9 2PZ 0.19048 0.00000 0.33186 0.00000 -0.45116 10 3 I 1S 0.15450 0.26761 0.07667 0.02585 0.01492 11 2PX -0.28326 -0.28834 -0.19504 0.20168 -0.26182 12 2PY 0.03874 -0.28326 -0.11261 -0.26182 0.50400 13 2PZ -0.09524 -0.16496 0.33186 0.39071 0.22558 14 4 I 1S 0.15450 -0.26761 0.07667 -0.02585 0.01492 15 2PX 0.28326 -0.28834 0.19504 0.20168 0.26182 16 2PY 0.03874 0.28326 -0.11261 0.26182 0.50400 17 2PZ -0.09524 0.16496 0.33186 -0.39071 0.22558 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28945 -0.28945 -0.26970 -0.23909 -0.14626 1 1 N 1S 0.00000 0.00000 0.00000 -0.09798 0.09786 2 2S 0.00000 0.00000 0.00000 0.51874 -0.60640 3 2PX 0.00000 0.09218 0.00000 0.00000 0.00000 4 2PY -0.09218 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.57206 0.65276 6 2 I 1S -0.04185 0.00000 0.00000 -0.01743 0.06337 7 2PX 0.00000 -0.39806 0.63946 0.00000 0.00000 8 2PY 0.44294 0.00000 0.00000 0.15523 -0.50206 9 2PZ 0.62951 0.00000 0.00000 -0.45146 0.05566 10 3 I 1S 0.02092 -0.03624 0.00000 -0.01743 0.06337 11 2PX 0.01944 -0.43172 -0.31973 -0.13444 0.43480 12 2PY 0.40928 -0.01944 0.55379 -0.07762 0.25103 13 2PZ -0.31475 0.54517 0.00000 -0.45146 0.05566 14 4 I 1S 0.02092 0.03624 0.00000 -0.01743 0.06337 15 2PX -0.01944 -0.43172 -0.31973 0.13444 -0.43480 16 2PY 0.40928 0.01944 -0.55379 -0.07762 0.25103 17 2PZ -0.31475 -0.54517 0.00000 -0.45146 0.05566 16 17 (E)--V (E)--V Eigenvalues -- -0.02705 -0.02705 1 1 N 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 2PX 0.00000 0.89631 4 2PY 0.89631 0.00000 5 2PZ 0.00000 0.00000 6 2 I 1S -0.28056 0.00000 7 2PX 0.00000 -0.04482 8 2PY 0.70735 0.00000 9 2PZ -0.28881 0.00000 10 3 I 1S 0.14028 0.24297 11 2PX 0.32570 0.51931 12 2PY 0.14322 0.32570 13 2PZ 0.14441 0.25012 14 4 I 1S 0.14028 -0.24297 15 2PX -0.32570 0.51931 16 2PY 0.14322 -0.32570 17 2PZ 0.14441 -0.25012 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.11763 2 2S -0.51747 2.35595 3 2PX 0.00000 0.00000 0.76706 4 2PY 0.00000 0.00000 0.00000 0.76706 5 2PZ -0.09464 0.56145 0.00000 0.00000 1.25883 6 2 I 1S 0.04733 -0.28385 0.00000 0.04140 0.02634 7 2PX 0.00000 0.00000 -0.04120 0.00000 0.00000 8 2PY 0.00486 0.07646 0.00000 -0.63873 0.44392 9 2PZ 0.02989 -0.22796 0.00000 0.24030 -0.17929 10 3 I 1S 0.04733 -0.28385 -0.03585 -0.02070 0.02634 11 2PX -0.00421 -0.06622 -0.48935 -0.25874 -0.38444 12 2PY -0.00243 -0.03823 -0.25874 -0.19058 -0.22196 13 2PZ 0.02989 -0.22796 -0.20811 -0.12015 -0.17929 14 4 I 1S 0.04733 -0.28385 0.03585 -0.02070 0.02634 15 2PX 0.00421 0.06622 -0.48935 0.25874 0.38444 16 2PY -0.00243 -0.03823 0.25874 -0.19058 -0.22196 17 2PZ 0.02989 -0.22796 0.20811 -0.12015 -0.17929 6 7 8 9 10 6 2 I 1S 2.03190 7 2PX 0.00000 2.07653 8 2PY 0.14971 0.00000 1.00028 9 2PZ -0.08560 0.00000 0.33480 1.90642 10 3 I 1S -0.01247 0.13492 0.03379 0.07657 2.03190 11 2PX 0.03820 0.07843 0.11010 0.15035 -0.12965 12 2PY -0.13374 0.26291 0.29379 0.07512 -0.07485 13 2PZ 0.07657 0.01012 -0.16776 -0.00351 -0.08560 14 4 I 1S -0.01247 -0.13492 0.03379 0.07657 -0.01247 15 2PX -0.03820 0.07843 -0.11010 -0.15035 0.09672 16 2PY -0.13374 -0.26291 0.29379 0.07512 0.09995 17 2PZ 0.07657 -0.01012 -0.16776 -0.00351 0.07657 11 12 13 14 15 11 2PX 1.26934 12 2PY -0.46603 1.80747 13 2PZ -0.28994 -0.16740 1.90642 14 4 I 1S -0.09672 0.09995 0.07657 2.03190 15 2PX 0.40147 -0.07640 -0.14023 0.12965 1.26934 16 2PY 0.07640 -0.02924 0.09264 -0.07485 0.46603 17 2PZ 0.14023 0.09264 -0.00351 -0.08560 0.28994 16 17 16 2PY 1.80747 17 2PZ -0.16740 1.90642 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.11763 2 2S -0.12162 2.35595 3 2PX 0.00000 0.00000 0.76706 4 2PY 0.00000 0.00000 0.00000 0.76706 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.25883 6 2 I 1S 0.00058 -0.04823 0.00000 0.00680 -0.00153 7 2PX 0.00000 0.00000 -0.00441 0.00000 0.00000 8 2PY -0.00016 -0.02446 0.00000 0.13155 0.04914 9 2PZ 0.00034 -0.02578 0.00000 0.02660 -0.01219 10 3 I 1S 0.00058 -0.04823 0.00510 0.00170 -0.00153 11 2PX -0.00012 -0.01835 0.06248 0.03508 0.03686 12 2PY -0.00004 -0.00612 0.03508 -0.00550 0.01229 13 2PZ 0.00034 -0.02578 0.01995 0.00665 -0.01219 14 4 I 1S 0.00058 -0.04823 0.00510 0.00170 -0.00153 15 2PX -0.00012 -0.01835 0.06248 0.03508 0.03686 16 2PY -0.00004 -0.00612 0.03508 -0.00550 0.01229 17 2PZ 0.00034 -0.02578 0.01995 0.00665 -0.01219 6 7 8 9 10 6 2 I 1S 2.03190 7 2PX 0.00000 2.07653 8 2PY 0.00000 0.00000 1.00028 9 2PZ 0.00000 0.00000 0.00000 1.90642 10 3 I 1S -0.00054 -0.00790 -0.00343 0.00000 2.03190 11 2PX 0.00224 -0.00103 -0.01259 0.00000 0.00000 12 2PY -0.01356 -0.03006 -0.04265 0.00000 0.00000 13 2PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 14 4 I 1S -0.00054 -0.00790 -0.00343 0.00000 -0.00054 15 2PX 0.00224 -0.00103 -0.01259 0.00000 -0.01133 16 2PY -0.01356 -0.03006 -0.04265 0.00000 0.00000 17 2PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 11 12 13 14 15 11 2PX 1.26934 12 2PY 0.00000 1.80747 13 2PZ 0.00000 0.00000 1.90642 14 4 I 1S -0.01133 0.00000 0.00000 2.03190 15 2PX -0.08478 0.00000 0.00000 0.00000 1.26934 16 2PY 0.00000 -0.00154 0.00000 0.00000 0.00000 17 2PZ 0.00000 0.00000 -0.00019 0.00000 0.00000 16 17 16 2PY 1.80747 17 2PZ 0.00000 1.90642 Gross orbital populations: 1 1 1 N 1S 1.99831 2 2S 1.93892 3 2PX 1.00788 4 2PY 1.00788 5 2PZ 1.36508 6 2 I 1S 1.96580 7 2PX 1.99414 8 2PY 1.03902 9 2PZ 1.89502 10 3 I 1S 1.96580 11 2PX 1.27780 12 2PY 1.75536 13 2PZ 1.89502 14 4 I 1S 1.96580 15 2PX 1.27780 16 2PY 1.75536 17 2PZ 1.89502 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.023284 0.098262 0.098262 0.098262 2 I 0.098262 7.015132 -0.109708 -0.109708 3 I 0.098262 -0.109708 7.015132 -0.109708 4 I 0.098262 -0.109708 -0.109708 7.015132 Mulliken charges: 1 1 N -0.318070 2 I 0.106023 3 I 0.106023 4 I 0.106023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.318070 2 I 0.106023 3 I 0.106023 4 I 0.106023 APT charges: 1 1 N 0.898537 2 I -0.299543 3 I -0.299520 4 I -0.299520 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.898537 2 I -0.299543 3 I -0.299520 4 I -0.299520 Electronic spatial extent (au): = 435.4852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6701 Tot= 0.6701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0180 YY= -67.0180 ZZ= -68.0212 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3344 YY= 0.3344 ZZ= -0.6688 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 8.0289 ZZZ= -4.8269 XYY= 0.0000 XXY= -8.0289 XXZ= -5.9312 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.1982 YYYY= -754.1982 ZZZZ= -128.6516 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -8.0099 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.3994 XXZZ= -155.0015 YYZZ= -155.0015 XXYZ= 8.0099 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.178566900489D+01 E-N=-3.142657315730D+02 KE= 6.325389419064D+01 Symmetry A' KE= 5.727195194513D+01 Symmetry A" KE= 5.981942245502D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.274506 21.677375 2 (A1)--O -0.969254 1.424668 3 (E)--O -0.733283 0.459582 4 (E)--O -0.733283 0.459582 5 (A1)--O -0.634118 0.932575 6 (E)--O -0.450183 0.887288 7 (E)--O -0.450183 0.887288 8 (A1)--O -0.401883 0.878428 9 (E)--O -0.322375 0.511924 10 (E)--O -0.322375 0.511924 11 (E)--O -0.289449 0.551978 12 (E)--O -0.289449 0.551978 13 (A2)--O -0.269698 0.580199 14 (A1)--O -0.239089 1.312156 15 (A1)--V -0.146257 1.493291 16 (E)--V -0.027049 1.772461 17 (E)--V -0.027049 1.772461 Total kinetic energy from orbitals= 6.325389419064D+01 Exact polarizability: 62.432 0.000 62.431 0.000 0.000 7.352 Approx polarizability: 95.454 0.000 95.454 0.000 0.000 19.621 ******************************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 opt frequency Storage needed: 965 in NPA, 1228 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 2.00000 -14.19765 2 N 1 S Val( 2S) 1.84277 -0.80743 3 N 1 px Val( 2p) 0.98766 -0.26318 4 N 1 py Val( 2p) 0.98766 -0.26318 5 N 1 pz Val( 2p) 1.34897 -0.28729 6 I 2 S Val( 5S) 1.95992 -0.69223 7 I 2 px Val( 5p) 1.99383 -0.30999 8 I 2 py Val( 5p) 1.09101 -0.28182 9 I 2 pz Val( 5p) 1.89955 -0.30287 10 I 3 S Val( 5S) 1.95992 -0.69223 11 I 3 px Val( 5p) 1.31672 -0.28887 12 I 3 py Val( 5p) 1.76812 -0.30295 13 I 3 pz Val( 5p) 1.89955 -0.30287 14 I 4 S Val( 5S) 1.95992 -0.69223 15 I 4 px Val( 5p) 1.31672 -0.28887 16 I 4 py Val( 5p) 1.76812 -0.30295 17 I 4 pz Val( 5p) 1.89955 -0.30287 [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 -0.16706 2.00000 5.16706 0.00000 7.16706 I 2 0.05569 46.00000 6.94431 0.00000 52.94431 I 3 0.05569 46.00000 6.94431 0.00000 52.94431 I 4 0.05569 46.00000 6.94431 0.00000 52.94431 ======================================================================= * Total * 0.00000 140.00000 26.00000 0.00000 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 2.00000 (100.0000% of 2) Valence 26.00000 (100.0000% of 26) Natural Minimal Basis 166.00000 (100.0000% of 166) Natural Rydberg Basis 0.00000 ( 0.0000% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.84)2p( 3.32) I 2 [core]5S( 1.96)5p( 4.98) I 3 [core]5S( 1.96)5p( 4.98) I 4 [core]5S( 1.96)5p( 4.98) 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) 1.90 165.88062 0.11938 1 3 0 10 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 2.00000 (100.000% of 2) Valence Lewis 25.88062 ( 99.541% of 26) ================== ============================ Total Lewis 165.88062 ( 99.928% of 166) ----------------------------------------------------- Valence non-Lewis 0.11938 ( 0.072% of 166) Rydberg non-Lewis 0.00000 ( 0.000% of 166) ================== ============================ Total non-Lewis 0.11938 ( 0.072% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99588) BD ( 1) N 1 - I 2 ( 51.93%) 0.7207* N 1 s( 6.48%)p14.42( 93.52%) 0.0000 0.2546 0.0000 0.8165 -0.5182 ( 48.07%) 0.6933* I 2 s( 3.32%)p29.08( 96.68%) 0.1823 0.0000 -0.9423 0.2808 2. (1.99588) BD ( 1) N 1 - I 3 ( 51.93%) 0.7207* N 1 s( 6.48%)p14.42( 93.52%) 0.0000 -0.2546 0.7071 0.4082 0.5182 ( 48.07%) 0.6933* I 3 s( 3.32%)p29.08( 96.68%) -0.1823 -0.8161 -0.4711 -0.2808 3. (1.99588) BD ( 1) N 1 - I 4 ( 51.93%) 0.7207* N 1 s( 6.48%)p14.42( 93.52%) 0.0000 0.2546 0.7071 -0.4082 -0.5182 ( 48.07%) 0.6933* I 4 s( 3.32%)p29.08( 96.68%) 0.1823 -0.8161 0.4711 0.2808 4. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) LP ( 1) N 1 s( 80.55%)p 0.24( 19.45%) 0.0000 0.8975 0.0000 0.0000 0.4410 6. (2.00000) LP ( 1) I 2 s( 75.77%)p 0.32( 24.23%) 0.8705 0.0000 0.0219 -0.4917 7. (1.99383) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 8. (1.97050) LP ( 3) I 2 s( 20.90%)p 3.78( 79.10%) 0.4572 0.0000 0.3341 0.8242 9. (2.00000) LP ( 1) I 3 s( 75.77%)p 0.32( 24.23%) 0.8705 -0.0190 -0.0110 -0.4917 10. (1.99383) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.5000 0.8660 0.0000 11. (1.97050) LP ( 3) I 3 s( 20.90%)p 3.78( 79.10%) 0.4572 -0.2893 -0.1670 0.8242 12. (2.00000) LP ( 1) I 4 s( 75.77%)p 0.32( 24.23%) 0.8705 0.0190 -0.0110 -0.4917 13. (1.99383) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.5000 0.8660 0.0000 14. (1.97050) LP ( 3) I 4 s( 20.90%)p 3.78( 79.10%) 0.4572 0.2893 -0.1670 0.8242 15. (0.03979) BD*( 1) N 1 - I 2 ( 48.07%) 0.6933* N 1 s( 6.48%)p14.42( 93.52%) 0.0000 -0.2546 0.0000 -0.8165 0.5182 ( 51.93%) -0.7207* I 2 s( 3.32%)p29.08( 96.68%) -0.1823 0.0000 0.9423 -0.2808 16. (0.03979) BD*( 1) N 1 - I 3 ( 48.07%) 0.6933* N 1 s( 6.48%)p14.42( 93.52%) 0.0000 0.2546 -0.7071 -0.4082 -0.5182 ( 51.93%) -0.7207* I 3 s( 3.32%)p29.08( 96.68%) 0.1823 0.8161 0.4711 0.2808 17. (0.03979) BD*( 1) N 1 - I 4 ( 48.07%) 0.6933* N 1 s( 6.48%)p14.42( 93.52%) 0.0000 -0.2546 -0.7071 0.4082 0.5182 ( 51.93%) -0.7207* I 4 s( 3.32%)p29.08( 96.68%) -0.1823 0.8161 -0.4711 -0.2808 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 2 109.5 90.0 122.4 90.0 12.9 73.4 270.0 2.9 2. BD ( 1) N 1 - I 3 109.5 210.0 122.4 210.0 12.9 73.4 30.0 2.9 3. BD ( 1) N 1 - I 4 109.5 330.0 122.4 330.0 12.9 73.4 150.0 2.9 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 22.1 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 22.1 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 22.1 330.0 -- -- -- -- 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 / 16. BD*( 1) N 1 - I 3 0.62 0.24 0.011 7. LP ( 2) I 2 / 17. BD*( 1) N 1 - I 4 0.62 0.24 0.011 8. LP ( 3) I 2 / 16. BD*( 1) N 1 - I 3 2.27 0.31 0.024 8. LP ( 3) I 2 / 17. BD*( 1) N 1 - I 4 2.27 0.31 0.024 10. LP ( 2) I 3 / 15. BD*( 1) N 1 - I 2 0.62 0.24 0.011 10. LP ( 2) I 3 / 17. BD*( 1) N 1 - I 4 0.62 0.24 0.011 11. LP ( 3) I 3 / 15. BD*( 1) N 1 - I 2 2.27 0.31 0.024 11. LP ( 3) I 3 / 17. BD*( 1) N 1 - I 4 2.27 0.31 0.024 13. LP ( 2) I 4 / 15. BD*( 1) N 1 - I 2 0.62 0.24 0.011 13. LP ( 2) I 4 / 16. BD*( 1) N 1 - I 3 0.62 0.24 0.011 14. LP ( 3) I 4 / 15. BD*( 1) N 1 - I 2 2.27 0.31 0.024 14. LP ( 3) I 4 / 16. BD*( 1) N 1 - I 3 2.27 0.31 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99588 -0.54066 2. BD ( 1) N 1 - I 3 1.99588 -0.54066 3. BD ( 1) N 1 - I 4 1.99588 -0.54066 4. CR ( 1) N 1 2.00000 -14.19765 5. LP ( 1) N 1 2.00000 -0.65200 6. LP ( 1) I 2 2.00000 -0.60363 7. LP ( 2) I 2 1.99383 -0.30999 16(v),17(v) 8. LP ( 3) I 2 1.97050 -0.38308 16(v),17(v) 9. LP ( 1) I 3 2.00000 -0.60363 10. LP ( 2) I 3 1.99383 -0.30999 15(v),17(v) 11. LP ( 3) I 3 1.97050 -0.38308 15(v),17(v) 12. LP ( 1) I 4 2.00000 -0.60363 13. LP ( 2) I 4 1.99383 -0.30999 15(v),16(v) 14. LP ( 3) I 4 1.97050 -0.38308 15(v),16(v) 15. BD*( 1) N 1 - I 2 0.03979 -0.07260 16. BD*( 1) N 1 - I 3 0.03979 -0.07260 17. BD*( 1) N 1 - I 4 0.03979 -0.07260 ------------------------------- Total Lewis 165.88062 ( 99.9281%) Valence non-Lewis 0.11938 ( 0.0719%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 324. 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 --- -80.9103 -80.9099 -73.9230 -0.0094 -0.0087 -0.0046 Low frequencies --- 126.2130 126.2170 175.1063 Diagonal vibrational polarizability: 4.6011028 4.6007184 1.4620115 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 -- 125.8305 125.8347 175.1063 Red. masses -- 102.1369 102.1380 42.3941 Frc consts -- 0.9528 0.9529 0.7659 IR Inten -- 0.0000 0.0000 0.1782 Atom AN X Y Z X Y Z X Y Z 1 7 -0.47 0.00 0.00 0.00 0.47 0.00 0.00 0.00 0.87 2 53 0.53 0.00 0.00 0.00 0.49 0.01 0.00 -0.29 -0.03 3 53 -0.24 -0.44 0.01 0.44 -0.27 -0.01 0.25 0.14 -0.03 4 53 -0.24 0.44 -0.01 -0.44 -0.27 -0.01 -0.25 0.14 -0.03 4 5 6 A1 E E Frequencies -- 384.6774 796.4144 796.4152 Red. masses -- 18.7087 14.9903 14.9903 Frc consts -- 1.6311 5.6020 5.6020 IR Inten -- 7.1790 108.4433 108.4346 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.98 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 -0.07 0.03 3 53 -0.10 -0.06 -0.04 -0.05 -0.03 -0.02 -0.03 -0.02 -0.01 4 53 0.10 -0.06 -0.04 -0.05 0.03 0.02 0.03 -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 -- 2512.040332512.040334979.91219 X 0.70711 0.70711 0.00000 Y -0.70711 0.70711 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) 0.03448 0.03448 0.01739 Rotational constants (GHZ): 0.71844 0.71844 0.36240 Zero-point vibrational energy 14380.8 (Joules/Mol) 3.43709 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.04 181.05 251.94 553.46 1145.86 (Kelvin) 1145.86 Zero-point correction= 0.005477 (Hartree/Particle) Thermal correction to Energy= 0.010767 Thermal correction to Enthalpy= 0.011711 Thermal correction to Gibbs Free Energy= -0.027861 Sum of electronic and zero-point Energies= -88.041986 Sum of electronic and thermal Energies= -88.036697 Sum of electronic and thermal Enthalpies= -88.035752 Sum of electronic and thermal Free Energies= -88.075324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.756 14.505 83.285 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 29.636 Vibrational 4.979 8.544 9.839 Vibration 1 0.611 1.927 3.009 Vibration 2 0.611 1.927 3.009 Vibration 3 0.627 1.873 2.380 Vibration 4 0.754 1.503 1.021 Q Log10(Q) Ln(Q) Total Bot 0.653002D+13 12.814915 29.507432 Total V=0 0.215931D+16 15.334315 35.308566 Vib (Bot) 0.316730D-01 -1.499311 -3.452291 Vib (Bot) 1 0.162183D+01 0.210004 0.483553 Vib (Bot) 2 0.162177D+01 0.209989 0.483518 Vib (Bot) 3 0.114893D+01 0.060295 0.138835 Vib (Bot) 4 0.468476D+00 -0.329313 -0.758271 Vib (V=0) 0.104735D+02 1.020090 2.348844 Vib (V=0) 1 0.219715D+01 0.341860 0.787161 Vib (V=0) 2 0.219710D+01 0.341849 0.787137 Vib (V=0) 3 0.175302D+01 0.243786 0.561338 Vib (V=0) 4 0.118518D+01 0.073784 0.169893 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.668902D+06 5.825363 13.413393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.061830711 2 53 0.000000009 0.094877004 -0.020610237 3 53 -0.082165901 -0.047438494 -0.020610237 4 53 0.082165891 -0.047438510 -0.020610237 ------------------------------------------------------------------- Cartesian Forces: Max 0.094877004 RMS 0.051722271 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 0.31068 Y1 0.00000 0.31068 Z1 0.00000 0.00000 0.06026 X2 -0.00634 0.00000 0.00000 0.01745 Y2 0.00000 -0.20077 0.04633 0.00000 0.25303 Z2 0.00000 0.08448 -0.02008 0.00000 -0.06648 X3 -0.15216 -0.08419 -0.04012 -0.00555 -0.00722 Y3 -0.08419 -0.05495 -0.02317 -0.02843 -0.02613 Z3 -0.07317 -0.04224 -0.02009 0.00457 0.01008 X4 -0.15216 0.08419 0.04012 -0.00555 0.00722 Y4 0.08419 -0.05495 -0.02317 0.02843 -0.02613 Z4 0.07317 -0.04224 -0.02009 -0.00457 0.01008 Z2 X3 Y3 Z3 X4 Z2 0.00876 X3 -0.00644 0.19414 Y3 -0.00900 0.10201 0.07635 Z3 0.00566 0.05758 0.03324 0.00876 X4 0.00644 -0.03643 0.01061 0.01101 0.19414 Y4 -0.00900 -0.01061 0.00474 -0.00108 -0.10201 Z4 0.00566 -0.01101 -0.00108 0.00566 -0.05758 Y4 Z4 Y4 0.07635 Z4 0.03324 0.00876 ITU= 0 Eigenvalues --- 0.04547 0.06432 0.06433 0.32654 0.55141 Eigenvalues --- 0.55141 Quadratic step=5.822D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.712D-01. Angle between NR and scaled steps= 14.34 degrees. Angle between quadratic step and forces= 2.53 degrees. ClnCor: largest displacement from symmetrization is 5.96D-07 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22479 0.06183 0.00000 0.11420 0.11420 1.33899 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.61675 0.09488 0.00000 0.15604 0.15604 3.77279 Z2 -0.05392 -0.02061 0.00000 -0.03807 -0.03807 -0.09199 X3 -3.13220 -0.08217 0.00000 -0.13513 -0.13513 -3.26733 Y3 -1.80838 -0.04744 0.00000 -0.07802 -0.07802 -1.88639 Z3 -0.05392 -0.02061 0.00000 -0.03807 -0.03807 -0.09199 X4 3.13220 0.08217 0.00000 0.13513 0.13513 3.26733 Y4 -1.80838 -0.04744 0.00000 -0.07802 -0.07802 -1.88639 Z4 -0.05392 -0.02061 0.00000 -0.03807 -0.03807 -0.09199 Item Value Threshold Converged? Maximum Force 0.094877 0.000450 NO RMS Force 0.051722 0.000300 NO Maximum Displacement 0.156035 0.001800 NO RMS Displacement 0.086809 0.001200 NO Predicted change in Energy=-3.917442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-010|Freq|RB3LYP|LANL2MB|I3N1|DZ417|15-M ay-2019|0||# freq b3lyp/lanl2mb pop=(nbo,full) geom=connectivity||NI3 opt frequency||0,1|N,0.,0.0000003193,0.648132|I,0.0000001892,1.913903, -0.028534|I,-1.6574884365,-0.9569508572,-0.028534|I,1.6574882473,-0.95 69511849,-0.028534||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.0474635 |RMSD=7.666e-009|RMSF=5.172e-002|ZeroPoint=0.0054773|Thermal=0.0107669 |Dipole=0.,0.,-0.2636482|DipoleDeriv=1.1992706,0.,0.,0.,1.1992178,-0.0 00006,0.,-0.0000735,0.2971228,-0.0161118,0.,0.,0.,-0.7834585,0.2067365 ,0.,0.3313227,-0.0990582,-0.5916007,-0.3322846,-0.1790424,-0.3322767,- 0.207914,-0.1033667,-0.2869447,-0.1656429,-0.0990453,-0.5916006,0.3322 847,0.1790424,0.3322767,-0.2079141,-0.1033668,0.2869447,-0.165643,-0.0 990453|Polar=62.4322156,0.,62.4311476,0.,-0.0001392,7.3518546|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.31067770,0.,0.31067887,0.,0.00000478,0.06 026460,-0.00634461,-0.00000002,0.,0.01745327,-0.00000002,-0.20076923,0 .04633082,0.00000002,0.25303164,0.,0.08448478,-0.02008329,0.,-0.066484 89,0.00875604,-0.15216483,-0.08418597,-0.04012402,-0.00555127,-0.00721 773,-0.00644033,0.19413707,-0.08418839,-0.05495278,-0.02316660,-0.0284 3308,-0.02613427,-0.00899908,0.10200841,0.07634785,-0.07316596,-0.0422 4358,-0.02008697,0.00457327,0.01007702,0.00566363,0.05757761,0.0332424 4,0.00875604,-0.15216480,0.08418599,0.04012401,-0.00555126,0.00721773, 0.00644032,-0.03642577,0.01060768,0.01101359,0.19413703,0.08418841,-0. 05495281,-0.02316661,0.02843307,-0.02613427,-0.00899908,-0.01060767,0. 00474024,-0.00107795,-0.10200844,0.07634789,0.07316595,-0.04224359,-0. 02008697,-0.00457327,0.01007703,0.00566363,-0.01101359,-0.00107795,0.0 0566363,-0.05757760,0.03324245,0.00875604||0.,0.,-0.06183071,0.,-0.094 87700,0.02061024,0.08216590,0.04743849,0.02061024,-0.08216589,0.047438 51,0.02061024|||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 20:52:45 2019.