Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7668. 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 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\AAB1817_NI3_FREQ5.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; -------------------------------- Optimisation of the NI3 molecule -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64863 I 0. 2.07611 -0.02856 I -1.79796 -1.03805 -0.02856 I 1.79796 -1.03805 -0.02856 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 0.648629 2 53 0 0.000000 2.076109 -0.028556 3 53 0 -1.797963 -1.038054 -0.028556 4 53 0 1.797963 -1.038054 -0.028556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183760 0.000000 3 I 2.183760 3.595926 0.000000 4 I 2.183760 3.595926 3.595926 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 0.648629 2 53 0 0.000000 2.076109 -0.028556 3 53 0 -1.797963 -1.038054 -0.028556 4 53 0 1.797963 -1.038054 -0.028556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113593 0.6113593 0.3079873 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2541666662 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085885391 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88779570D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.06D+02 8.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.35D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.53D-10 8.28D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.62D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.60 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) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47091 -0.87771 -0.70075 -0.70075 -0.63513 Alpha occ. eigenvalues -- -0.42275 -0.42275 -0.37574 -0.30237 -0.30237 Alpha occ. eigenvalues -- -0.28094 -0.28094 -0.26769 -0.25780 Alpha virt. eigenvalues -- -0.16902 -0.09071 -0.09071 0.34123 0.34665 Alpha virt. eigenvalues -- 0.34665 0.36522 0.36522 0.36915 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78027 0.78027 Alpha virt. eigenvalues -- 0.99451 1.62984 1.62984 1.67658 1.70551 Alpha virt. eigenvalues -- 1.70551 8.59208 10.08001 10.08001 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47091 -0.87771 -0.70075 -0.70075 -0.63513 1 1 N 1S 0.99528 -0.18760 0.00000 0.00000 -0.11264 2 2S 0.02898 0.38286 0.00000 0.00000 0.24387 3 2PX 0.00000 0.00000 0.00000 -0.13185 0.00000 4 2PY 0.00000 0.00000 0.13185 0.00000 0.00000 5 2PZ -0.00177 -0.07465 0.00000 0.00000 0.00052 6 3S -0.01255 0.48005 0.00000 0.00000 0.36326 7 3PX 0.00000 0.00000 0.00000 -0.07835 0.00000 8 3PY 0.00000 0.00000 0.07835 0.00000 0.00000 9 3PZ 0.00176 -0.07219 0.00000 0.00000 -0.01435 10 4D 0 0.00015 -0.00960 0.00000 0.00000 -0.00322 11 4D+1 0.00000 0.00000 0.00000 0.01238 0.00000 12 4D-1 0.00000 0.00000 -0.01238 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.00961 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00961 0.00000 15 2 I 1S 0.00010 0.09225 0.31437 0.00000 -0.21107 16 2S 0.00122 0.12301 0.49982 0.00000 -0.35872 17 3PX 0.00000 0.00000 0.00000 -0.01547 0.00000 18 3PY -0.00057 -0.06093 -0.03312 0.00000 -0.04811 19 3PZ 0.00010 0.01390 0.00982 0.00000 0.02232 20 4PX 0.00000 0.00000 0.00000 -0.00034 0.00000 21 4PY -0.00109 0.00310 -0.01107 0.00000 -0.00985 22 4PZ 0.00033 0.00126 -0.00423 0.00000 0.00883 23 3 I 1S 0.00010 0.09225 -0.15719 0.27225 -0.21107 24 2S 0.00122 0.12301 -0.24991 0.43286 -0.35872 25 3PX 0.00049 0.05277 -0.02104 0.02097 0.04167 26 3PY 0.00029 0.03047 0.00332 0.02104 0.02406 27 3PZ 0.00010 0.01390 -0.00491 0.00850 0.02232 28 4PX 0.00094 -0.00268 -0.00494 0.00822 0.00853 29 4PY 0.00055 -0.00155 -0.00251 0.00494 0.00493 30 4PZ 0.00033 0.00126 0.00212 -0.00366 0.00883 31 4 I 1S 0.00010 0.09225 -0.15719 -0.27225 -0.21107 32 2S 0.00122 0.12301 -0.24991 -0.43286 -0.35872 33 3PX -0.00049 -0.05277 0.02104 0.02097 -0.04167 34 3PY 0.00029 0.03047 0.00332 -0.02104 0.02406 35 3PZ 0.00010 0.01390 -0.00491 -0.00850 0.02232 36 4PX -0.00094 0.00268 0.00494 0.00822 -0.00853 37 4PY 0.00055 -0.00155 -0.00251 -0.00494 0.00493 38 4PZ 0.00033 0.00126 0.00212 0.00366 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42275 -0.42275 -0.37574 -0.30237 -0.30237 1 1 N 1S 0.00000 0.00000 -0.04100 0.00000 0.00000 2 2S 0.00000 0.00000 0.10898 0.00000 0.00000 3 2PX 0.41179 0.00000 0.00000 0.00000 -0.09221 4 2PY 0.00000 0.41179 0.00000 -0.09221 0.00000 5 2PZ 0.00000 0.00000 0.40696 0.00000 0.00000 6 3S 0.00000 0.00000 0.12536 0.00000 0.00000 7 3PX 0.32404 0.00000 0.00000 0.00000 -0.06063 8 3PY 0.00000 0.32404 0.00000 -0.06063 0.00000 9 3PZ 0.00000 0.00000 0.32570 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02355 0.00000 0.00000 11 4D+1 -0.02422 0.00000 0.00000 0.00000 -0.00184 12 4D-1 0.00000 -0.02422 0.00000 -0.00184 0.00000 13 4D+2 0.00000 -0.00785 0.00000 0.01668 0.00000 14 4D-2 -0.00785 0.00000 0.00000 0.00000 0.01668 15 2 I 1S 0.00000 -0.09256 0.01957 -0.00583 0.00000 16 2S 0.00000 -0.19953 0.04749 -0.00783 0.00000 17 3PX 0.11485 0.00000 0.00000 0.00000 0.38433 18 3PY 0.00000 -0.27957 0.13775 0.03742 0.00000 19 3PZ 0.00000 0.11361 0.15687 -0.25129 0.00000 20 4PX 0.07182 0.00000 0.00000 0.00000 0.34132 21 4PY 0.00000 -0.14644 0.09890 0.01040 0.00000 22 4PZ 0.00000 0.05025 0.12996 -0.20830 0.00000 23 3 I 1S 0.08016 0.04628 0.01957 0.00291 0.00505 24 2S 0.17280 0.09976 0.04749 0.00391 0.00678 25 3PX -0.18097 -0.17079 -0.11930 -0.15022 0.12415 26 3PY -0.17079 0.01624 -0.06888 0.29760 -0.15022 27 3PZ -0.09839 -0.05680 0.15687 0.12564 0.21762 28 4PX -0.09188 -0.09451 -0.08565 -0.14329 0.09313 29 4PY -0.09451 0.01726 -0.04945 0.25859 -0.14329 30 4PZ -0.04351 -0.02512 0.12996 0.10415 0.18039 31 4 I 1S -0.08016 0.04628 0.01957 0.00291 -0.00505 32 2S -0.17280 0.09976 0.04749 0.00391 -0.00678 33 3PX -0.18097 0.17079 0.11930 0.15022 0.12415 34 3PY 0.17079 0.01624 -0.06888 0.29760 0.15022 35 3PZ 0.09839 -0.05680 0.15687 0.12564 -0.21762 36 4PX -0.09188 0.09451 0.08565 0.14329 0.09313 37 4PY 0.09451 0.01726 -0.04945 0.25859 0.14329 38 4PZ 0.04351 -0.02512 0.12996 0.10415 -0.18039 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28094 -0.28094 -0.26769 -0.25780 -0.16902 1 1 N 1S 0.00000 0.00000 0.00000 -0.06023 -0.07337 2 2S 0.00000 0.00000 0.00000 0.14208 0.13919 3 2PX 0.05505 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05505 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30792 -0.38290 6 3S 0.00000 0.00000 0.00000 0.28400 0.52631 7 3PX 0.03476 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03476 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25566 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0.00178 13 4D+2 0.00000 0.00072 0.00095 14 4D-2 0.00072 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 -0.00346 -0.00488 0.00000 0.32201 16 2S 0.00000 -0.00308 -0.00696 0.00000 0.52767 17 3PX -0.00219 0.00000 0.00000 0.01358 0.00000 18 3PY 0.00000 0.01972 0.00932 0.00000 0.03999 19 3PZ 0.00000 0.00403 -0.00545 0.00000 -0.01313 20 4PX 0.00002 0.00000 0.00000 0.01289 0.00000 21 4PY 0.00000 0.01205 0.00547 0.00000 0.02456 22 4PZ 0.00000 0.00633 -0.00328 0.00000 -0.00835 23 3 I 1S 0.00300 0.00173 0.00244 0.00423 -0.00045 24 2S 0.00266 0.00154 0.00348 0.00602 0.00038 25 3PX 0.01425 0.00949 -0.00185 0.01039 0.00886 26 3PY 0.00949 0.00329 0.01252 -0.00185 -0.01410 27 3PZ -0.00349 -0.00201 0.00272 0.00472 0.01301 28 4PX 0.00904 0.00521 -0.00321 0.00733 0.00960 29 4PY 0.00521 0.00302 0.01104 -0.00321 -0.01447 30 4PZ -0.00548 -0.00316 0.00164 0.00284 0.01330 31 4 I 1S -0.00300 0.00173 0.00244 -0.00423 -0.00045 32 2S -0.00266 0.00154 0.00348 -0.00602 0.00038 33 3PX 0.01425 -0.00949 0.00185 0.01039 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-0.00001 30 4PZ -0.01639 0.00473 0.00158 -0.00967 0.00013 31 4 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03228 -0.01219 -0.00406 -0.00206 0.00004 33 3PX 0.00130 0.03336 0.01871 0.01599 -0.00015 34 3PY 0.00043 0.01871 -0.00016 0.00533 -0.00005 35 3PZ -0.00655 0.00880 0.00293 -0.00332 0.00017 36 4PX -0.02034 0.01391 0.01086 0.01344 -0.00002 37 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00473 0.00158 -0.00967 0.00013 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 0.00178 13 4D+2 0.00000 0.00000 0.00095 14 4D-2 0.00000 0.00000 0.00000 0.00095 15 2 I 1S 0.00000 0.00011 0.00023 0.00000 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42731 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87222 17 3PX 0.00000 0.66391 18 3PY 0.00000 0.00000 0.33155 19 3PZ 0.00000 0.00000 0.00000 0.64077 20 4PX 0.00000 0.42416 0.00000 0.00000 0.51839 21 4PY 0.00000 0.00000 0.15393 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39741 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14857 22 4PZ 0.00000 0.47540 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42731 0.87222 25 3PX -0.00095 0.00000 0.00000 0.00000 0.41464 26 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00000 0.00000 0.22149 29 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00095 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 -0.00057 -0.00220 -0.01160 37 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58082 27 3PZ 0.00000 0.64077 28 4PX 0.00000 0.00000 0.24103 29 4PY 0.35660 0.00000 0.00000 0.42594 30 4PZ 0.00000 0.39741 0.00000 0.00000 0.47540 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01160 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02736 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42731 0.87222 33 3PX 0.00000 0.00000 0.41464 34 3PY 0.00000 0.00000 0.00000 0.58082 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64077 36 4PX 0.00000 0.00000 0.22149 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35660 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39741 36 37 38 36 4PX 0.24103 37 4PY 0.00000 0.42594 38 4PZ 0.00000 0.00000 0.47540 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88681 3 2PX 0.61764 4 2PY 0.61764 5 2PZ 0.78630 6 3S 1.10131 7 3PX 0.54145 8 3PY 0.54145 9 3PZ 0.65104 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00539 14 4D-2 0.00539 15 2 I 1S 0.73787 16 2S 1.23568 17 3PX 1.08057 18 3PY 0.59406 19 3PZ 1.04362 20 4PX 0.90044 21 4PY 0.29927 22 4PZ 0.85370 23 3 I 1S 0.73787 24 2S 1.23568 25 3PX 0.71569 26 3PY 0.95894 27 3PZ 1.04362 28 4PX 0.44956 29 4PY 0.75015 30 4PZ 0.85370 31 4 I 1S 0.73787 32 2S 1.23568 33 3PX 0.71569 34 3PY 0.95894 35 3PZ 1.04362 36 4PX 0.44956 37 4PY 0.75015 38 4PZ 0.85370 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535629 0.076243 0.076243 0.076243 2 I 0.076243 6.778446 -0.054738 -0.054738 3 I 0.076243 -0.054738 6.778446 -0.054738 4 I 0.076243 -0.054738 -0.054738 6.778446 Mulliken charges: 1 1 N -0.764358 2 I 0.254786 3 I 0.254786 4 I 0.254786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764358 2 I 0.254786 3 I 0.254786 4 I 0.254786 APT charges: 1 1 N 0.636297 2 I -0.212141 3 I -0.212110 4 I -0.212110 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636297 2 I -0.212141 3 I -0.212110 4 I -0.212110 Electronic spatial extent (au): = 476.2629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3111 Tot= 1.3111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5819 YY= -61.5819 ZZ= -68.4373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2851 YY= 2.2851 ZZ= -4.5702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0104 ZZZ= -7.7850 XYY= 0.0000 XXY= -17.0104 XXZ= -7.7496 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7496 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.6003 YYYY= -804.6003 ZZZZ= -131.6555 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0358 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2001 XXZZ= -171.4930 YYZZ= -171.4930 XXYZ= 10.0358 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725416666619D+01 E-N=-3.074340175257D+02 KE= 6.374360879566D+01 Symmetry A' KE= 5.774099793043D+01 Symmetry A" KE= 6.002610865234D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470912 22.065448 2 (A1)--O -0.877710 1.502512 3 (E)--O -0.700749 0.419908 4 (E)--O -0.700749 0.419908 5 (A1)--O -0.635128 0.892989 6 (E)--O -0.422752 0.988492 7 (E)--O -0.422752 0.988492 8 (A1)--O -0.375740 0.986251 9 (E)--O -0.302369 0.505199 10 (E)--O -0.302369 0.505199 11 (E)--O -0.280943 0.532747 12 (E)--O -0.280943 0.532747 13 (A2)--O -0.267693 0.554959 14 (A1)--O -0.257802 0.976953 15 (A1)--V -0.169023 1.206106 16 (E)--V -0.090714 1.376674 17 (E)--V -0.090714 1.376674 18 (A1)--V 0.341226 0.849740 19 (E)--V 0.346654 0.935773 20 (E)--V 0.346654 0.935773 21 (E)--V 0.365215 0.855371 22 (E)--V 0.365215 0.855371 23 (A1)--V 0.369154 0.971872 24 (E)--V 0.403415 0.867179 25 (E)--V 0.403415 0.867179 26 (A2)--V 0.445684 0.886869 27 (A1)--V 0.690200 2.727265 28 (E)--V 0.780275 2.861073 29 (E)--V 0.780275 2.861073 30 (A1)--V 0.994505 3.098013 31 (E)--V 1.629840 2.816446 32 (E)--V 1.629840 2.816446 33 (A1)--V 1.676578 2.862810 34 (E)--V 1.705514 2.961487 35 (E)--V 1.705514 2.961487 36 (A1)--V 8.592075 2.420635 37 (E)--V 10.080005 2.657163 38 (E)--V 10.080005 2.657163 Total kinetic energy from orbitals= 6.374360879566D+01 Exact polarizability: 96.326 0.000 96.326 0.000 -0.001 13.150 Approx polarizability: 154.669 0.000 154.669 0.000 0.000 26.539 ******************************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: Optimisation of the NI3 molecule Storage needed: 4538 in NPA, 5920 in NBO ( 805306272 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38232 2 N 1 S Val( 2S) 1.86226 -0.81123 3 N 1 S Ryd( 3S) 0.00132 1.02252 4 N 1 px Val( 2p) 1.24610 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80454 6 N 1 py Val( 2p) 1.24610 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80454 8 N 1 pz Val( 2p) 1.47478 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65394 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65394 14 N 1 dz2 Ryd( 3d) 0.00135 1.65929 15 I 2 S Val( 5S) 1.94409 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44911 17 I 2 px Val( 5p) 1.98221 -0.29147 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89763 -0.24874 20 I 2 py Ryd( 6p) 0.00261 0.45036 21 I 2 pz Val( 5p) 1.89155 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94409 -0.66386 24 I 3 S Ryd( 6S) 0.00026 9.44911 25 I 3 px Val( 5p) 1.16878 -0.25942 26 I 3 px Ryd( 6p) 0.00216 0.44098 27 I 3 py Val( 5p) 1.71107 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89155 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94409 -0.66386 32 I 4 S Ryd( 6S) 0.00026 9.44911 33 I 4 px Val( 5p) 1.16878 -0.25942 34 I 4 px Ryd( 6p) 0.00216 0.44098 35 I 4 py Val( 5p) 1.71107 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89155 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [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 -0.84002 1.99995 5.82924 0.01084 7.84002 I 2 0.28001 46.00000 6.71549 0.00450 52.71999 I 3 0.28001 46.00000 6.71549 0.00450 52.71999 I 4 0.28001 46.00000 6.71549 0.00450 52.71999 ======================================================================= * Total * 0.00000 139.99995 25.97570 0.02435 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97570 ( 99.9065% of 26) Natural Minimal Basis 165.97565 ( 99.9853% of 166) Natural Rydberg Basis 0.02435 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80453 0.19547 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80458 ( 99.248% of 26) ================== ============================ Total Lewis 165.80453 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18604 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19547 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5142 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.17%) 0.6097* I 2 s( 4.11%)p23.30( 95.89%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2432 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5142 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6097* I 3 s( 4.11%)p23.30( 95.89%) -0.2023 -0.0156 -0.8199 0.0464 -0.4734 0.0268 -0.2432 0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5142 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6097* I 4 s( 4.11%)p23.30( 95.89%) 0.2023 0.0156 -0.8199 0.0464 0.4734 -0.0268 0.2432 -0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.33%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8907 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4540 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.34%)p 0.20( 16.66%) 0.9129 -0.0014 0.0000 0.0000 0.0925 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95462) LP ( 3) I 2 s( 12.57%)p 6.96( 87.43%) 0.3545 0.0005 0.0000 0.0000 0.3030 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.34%)p 0.20( 16.66%) 0.9129 -0.0014 -0.0801 0.0066 -0.0462 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95462) LP ( 3) I 3 s( 12.57%)p 6.96( 87.43%) 0.3545 0.0005 -0.2624 -0.0039 -0.1515 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.34%)p 0.20( 16.66%) 0.9129 -0.0014 0.0801 -0.0066 -0.0462 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95462) LP ( 3) I 4 s( 12.57%)p 6.96( 87.43%) 0.3545 0.0005 0.2624 0.0039 -0.1515 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.46%)p 0.05( 3.80%)d 0.26( 19.74%) 0.0000 -0.0083 0.8744 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4443 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0000 -0.0093 0.8480 0.0000 0.0000 0.0000 0.0000 -0.5297 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8480 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5297 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7335 -0.5091 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5091 0.7335 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.73( 96.20%)d 0.25( 0.77%) 0.0000 -0.0112 0.1738 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0878 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2794 0.0000 0.0000 0.0000 0.0000 0.8598 0.4254 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0418 0.2794 0.0000 0.0000 0.0000 0.0000 0.4254 0.8598 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.50%)p 0.00( 0.06%)d 3.87( 79.44%) 24. (0.00070) RY*( 1) I 2 s( 8.19%)p11.21( 91.81%) -0.0062 0.2861 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3894 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.06%)p 4.86( 82.94%) -0.0004 0.4131 0.0000 0.0000 -0.0017 0.2545 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.19%)p11.21( 91.81%) -0.0062 0.2861 -0.0496 -0.7564 -0.0286 -0.4367 -0.0178 -0.3894 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.06%)p 4.86( 82.94%) -0.0004 0.4131 0.0014 -0.2204 0.0008 -0.1272 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.19%)p11.21( 91.81%) -0.0062 0.2861 0.0496 0.7564 -0.0286 -0.4367 -0.0178 -0.3894 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.06%)p 4.86( 82.94%) -0.0004 0.4131 -0.0014 0.2204 0.0008 -0.1272 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06201) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5142 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.83%) -0.7927* I 2 s( 4.11%)p23.30( 95.89%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2432 0.0220 37. (0.06201) BD*( 1) N 1 - I 3 ( 37.17%) 0.6097* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5142 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7927* I 3 s( 4.11%)p23.30( 95.89%) 0.2023 0.0156 0.8199 -0.0464 0.4734 -0.0268 0.2432 -0.0220 38. (0.06201) BD*( 1) N 1 - I 4 ( 37.17%) 0.6097* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5142 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7927* I 4 s( 4.11%)p23.30( 95.89%) -0.2023 -0.0156 0.8199 -0.0464 -0.4734 0.0268 -0.2432 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 3. BD ( 1) N 1 - I 4 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 330.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49965 2. BD ( 1) N 1 - I 3 1.99849 -0.49965 3. BD ( 1) N 1 - I 4 1.99849 -0.49965 4. CR ( 1) N 1 1.99995 -14.38223 5. LP ( 1) N 1 1.99889 -0.67866 6. LP ( 1) I 2 1.99963 -0.61214 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95462 -0.33438 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61214 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95462 -0.33438 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61214 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95462 -0.33438 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09063 16. RY*( 2) N 1 0.00104 0.98234 17. RY*( 3) N 1 0.00104 0.98234 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68873 21. RY*( 7) N 1 0.00022 1.64420 22. RY*( 8) N 1 0.00022 1.64420 23. RY*( 9) N 1 0.00000 1.57271 24. RY*( 1) I 2 0.00070 1.52706 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.98950 27. RY*( 4) I 2 0.00001 6.75877 28. RY*( 1) I 3 0.00070 1.52706 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.98950 31. RY*( 4) I 3 0.00001 6.75877 32. RY*( 1) I 4 0.00070 1.52706 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.98950 35. RY*( 4) I 4 0.00001 6.75877 36. BD*( 1) N 1 - I 2 0.06201 -0.09539 37. BD*( 1) N 1 - I 3 0.06201 -0.09539 38. BD*( 1) N 1 - I 4 0.06201 -0.09539 ------------------------------- Total Lewis 165.80453 ( 99.8822%) Valence non-Lewis 0.18604 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -12.6686 -12.6625 -6.2272 -0.0040 0.0189 0.0640 Low frequencies --- 101.0319 101.0326 147.3983 Diagonal vibrational polarizability: 12.5344387 12.5371654 1.3354414 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 -- 101.0319 101.0326 147.3983 Red. masses -- 115.8483 115.8489 103.1459 Frc consts -- 0.6967 0.6967 1.3203 IR Inten -- 1.0189 1.0183 0.8954 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 -0.51 -0.02 3 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 0.44 0.26 -0.02 4 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 -0.44 0.26 -0.02 4 5 6 A1 E E Frequencies -- 356.4377 466.5226 466.5228 Red. masses -- 14.8491 14.7171 14.7171 Frc consts -- 1.1115 1.8872 1.8872 IR Inten -- 1.0687 79.6468 79.6814 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 4 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2952.013792952.013795859.79135 X -0.64075 0.76775 0.00000 Y 0.76775 0.64075 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) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61136 0.61136 0.30799 Zero-point vibrational energy 9803.1 (Joules/Mol) 2.34299 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.36 145.36 212.07 512.83 671.22 (Kelvin) 671.22 Zero-point correction= 0.003734 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030448 Sum of electronic and zero-point Energies= -88.804855 Sum of electronic and thermal Energies= -88.799055 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.013 12.206 Vibration 1 0.604 1.948 3.434 Vibration 2 0.604 1.948 3.434 Vibration 3 0.617 1.905 2.706 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.101141D+15 14.004928 32.247539 Total V=0 0.527655D+16 15.722350 36.202050 Vib (Bot) 0.384840D+00 -0.414719 -0.954926 Vib (Bot) 1 0.203091D+01 0.307691 0.708484 Vib (Bot) 2 0.203089D+01 0.307687 0.708476 Vib (Bot) 3 0.137668D+01 0.138832 0.319673 Vib (Bot) 4 0.515445D+00 -0.287818 -0.662725 Vib (Bot) 5 0.362614D+00 -0.440556 -1.014417 Vib (Bot) 6 0.362614D+00 -0.440556 -1.014418 Vib (V=0) 0.200772D+02 1.302703 2.999584 Vib (V=0) 1 0.259155D+01 0.413560 0.952257 Vib (V=0) 2 0.259154D+01 0.413558 0.952252 Vib (V=0) 3 0.196466D+01 0.293288 0.675321 Vib (V=0) 4 0.121811D+01 0.085687 0.197301 Vib (V=0) 5 0.111765D+01 0.048305 0.111226 Vib (V=0) 6 0.111765D+01 0.048305 0.111226 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852677D+06 5.930785 13.656136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000011132 2 53 0.000000000 0.000049385 -0.000003711 3 53 -0.000042769 -0.000024692 -0.000003711 4 53 0.000042769 -0.000024692 -0.000003711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049385 RMS 0.000024970 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 0.10909 Y1 0.00000 0.10909 Z1 0.00000 0.00001 0.06334 X2 -0.01571 0.00000 0.00000 0.01874 Y2 0.00000 -0.05701 0.01615 0.00000 0.08610 Z2 0.00000 0.02405 -0.02111 0.00000 -0.01797 X3 -0.04669 -0.01788 -0.01399 -0.00151 -0.01078 Y3 -0.01788 -0.02604 -0.00808 -0.01180 -0.01455 Z3 -0.02083 -0.01203 -0.02111 0.00298 0.00091 X4 -0.04669 0.01788 0.01399 -0.00151 0.01078 Y4 0.01788 -0.02604 -0.00808 0.01180 -0.01455 Z4 0.02083 -0.01203 -0.02111 -0.00298 0.00091 Z2 X3 Y3 Z3 X4 Z2 0.01182 X3 0.00070 0.06926 Y3 -0.00304 0.02917 0.03558 Z3 0.00464 0.01556 0.00899 0.01182 X4 -0.00070 -0.02106 0.00051 0.00228 0.06926 Y4 -0.00304 -0.00051 0.00500 0.00213 -0.02917 Z4 0.00464 -0.00228 0.00213 0.00464 -0.01556 Y4 Z4 Y4 0.03558 Z4 0.00899 0.01182 ITU= 0 Eigenvalues --- 0.04476 0.04476 0.06518 0.13859 0.16993 Eigenvalues --- 0.16993 Angle between quadratic step and forces= 18.78 degrees. ClnCor: largest displacement from symmetrization is 7.03D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.71D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22573 0.00001 0.00000 -0.00012 -0.00012 1.22561 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92328 0.00005 0.00000 0.00044 0.00044 3.92371 Z2 -0.05396 0.00000 0.00000 0.00004 0.00004 -0.05392 X3 -3.39766 -0.00004 0.00000 -0.00038 -0.00038 -3.39803 Y3 -1.96164 -0.00002 0.00000 -0.00022 -0.00022 -1.96186 Z3 -0.05396 0.00000 0.00000 0.00004 0.00004 -0.05392 X4 3.39766 0.00004 0.00000 0.00038 0.00038 3.39803 Y4 -1.96164 -0.00002 0.00000 -0.00022 -0.00022 -1.96186 Z4 -0.05396 0.00000 0.00000 0.00004 0.00004 -0.05392 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-3.136136D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-010|Freq|RB3LYP|Gen|I3N1|AAB1817|16-May -2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pse udo=read||Optimisation of the NI3 molecule||0,1|N,0.,0.0000003193,0.64 8629|I,-0.0000000525,2.076109,-0.028556|I,-1.7979628323,-1.0380540665, -0.028556|I,1.7979628848,-1.0380539756,-0.028556||Version=EM64W-G09Rev D.01|State=1-A1|HF=-88.8085885|RMSD=3.135e-010|RMSF=2.497e-005|ZeroPoi nt=0.0037338|Thermal=0.0095339|Dipole=0.,0.,-0.5158378|DipoleDeriv=1.0 238454,0.,0.,0.,1.0240812,-0.0000344,0.,-0.0002042,-0.1390343,0.074272 6,0.,0.,0.,-0.7570076,0.1571166,0.,0.3100983,0.0463116,-0.5491233,-0.3 599193,-0.1360557,-0.3599936,-0.1335421,-0.0785497,-0.2685131,-0.15499 81,0.0463365,-0.5491233,0.3599193,0.1360557,0.3599936,-0.1335421,-0.07 85497,0.2685131,-0.1549981,0.0463365|Polar=96.3255858,0.,96.3262927,0. ,-0.001406,13.1499727|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10908706,0. ,0.10908713,0.,0.00000723,0.06334352,-0.01570785,0.,0.,0.01873684,0.,- 0.05701169,0.01614922,0.,0.08610210,0.,0.02404891,-0.02111007,0.,-0.01 797283,0.01182115,-0.04668767,-0.01788398,-0.01398651,-0.00151265,-0.0 1077771,0.00070104,0.06926078,-0.01788282,-0.02603576,-0.00807642,-0.0 1179855,-0.01454706,-0.00303762,0.02917001,0.03557816,-0.02082698,-0.0 1202626,-0.02111340,0.00298118,0.00091169,0.00464446,0.01556493,0.0089 8642,0.01182115,-0.04668767,0.01788398,0.01398651,-0.00151265,0.010777 71,-0.00070104,-0.02106426,0.00051042,0.00228014,0.06926079,0.01788282 ,-0.02603576,-0.00807642,0.01179855,-0.01454706,-0.00303762,-0.0005104 2,0.00500456,0.00212593,-0.02917001,0.03557815,0.02082698,-0.01202626, -0.02111340,-0.00298118,0.00091169,0.00464446,-0.00228014,0.00212593,0 .00464446,-0.01556493,0.00898642,0.01182115||0.,0.,-0.00001113,0.,-0.0 0004938,0.00000371,0.00004277,0.00002469,0.00000371,-0.00004277,0.0000 2469,0.00000371|||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:43:56 2019.