Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6468. 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 23-May-2019 ****************************************** %NoSave %chk=\\icnas3.cc.ic.ac.uk\cg1417\2nd Year Inorganic Comp\chk.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; ------------- NI3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.64677 I 0. 2.07751 0.02847 I -1.79918 -1.03876 0.02847 I 1.79918 -1.03876 0.02847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.646773 2 53 0 0.000000 2.077515 0.028474 3 53 0 -1.799181 -1.038757 0.028474 4 53 0 1.799181 -1.038757 0.028474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184497 0.000000 3 I 2.184497 3.598361 0.000000 4 I 2.184497 3.598361 3.598361 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 0.646773 2 53 0 0.000000 2.077515 -0.028474 3 53 0 1.799181 -1.038757 -0.028474 4 53 0 -1.799181 -1.038757 -0.028474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6105644 0.6105644 0.3075705 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 57.2275066081 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) = -88.8085876767 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3933 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 0.88547613D-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= 2.07D+02 8.47D+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 1.79D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.85D-02 3.90D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.48D-05 2.58D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.38D-07 1.19D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.54D-10 8.26D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.07D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.65D-15 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.72 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 -- -14.47099 -0.87740 -0.70070 -0.70070 -0.63516 Alpha occ. eigenvalues -- -0.42264 -0.42264 -0.37554 -0.30229 -0.30229 Alpha occ. eigenvalues -- -0.28100 -0.28100 -0.26776 -0.25773 Alpha virt. eigenvalues -- -0.16919 -0.09082 -0.09082 0.34122 0.34677 Alpha virt. eigenvalues -- 0.34677 0.36518 0.36518 0.36894 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44577 0.69013 0.78042 0.78042 Alpha virt. eigenvalues -- 0.99412 1.63004 1.63004 1.67674 1.70535 Alpha virt. eigenvalues -- 1.70535 8.59351 10.07698 10.07698 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47099 -0.87740 -0.70070 -0.70070 -0.63516 1 1 N 1S 0.99528 -0.18764 0.00000 0.00000 -0.11260 2 2S 0.02898 0.38306 0.00000 0.00000 0.24382 3 2PX 0.00000 0.00000 0.13167 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13167 0.00000 5 2PZ -0.00177 -0.07447 0.00000 0.00000 0.00045 6 3S -0.01254 0.48007 0.00000 0.00000 0.36300 7 3PX 0.00000 0.00000 0.07823 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07823 0.00000 9 3PZ 0.00175 -0.07196 0.00000 0.00000 -0.01432 10 4D 0 0.00015 -0.00963 0.00000 0.00000 -0.00321 11 4D+1 0.00000 0.00000 -0.01233 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01233 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.00961 0.00000 14 4D-2 0.00000 0.00000 -0.00961 0.00000 0.00000 15 2 I 1S 0.00010 0.09224 0.00000 0.31439 -0.21110 16 2S 0.00122 0.12307 0.00000 0.49988 -0.35872 17 3PX 0.00000 0.00000 0.01541 0.00000 0.00000 18 3PY -0.00057 -0.06091 0.00000 -0.03305 -0.04811 19 3PZ 0.00010 0.01384 0.00000 0.00974 0.02221 20 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 21 4PY -0.00109 0.00307 0.00000 -0.01103 -0.00989 22 4PZ 0.00033 0.00127 0.00000 -0.00422 0.00879 23 3 I 1S 0.00010 0.09224 0.27227 -0.15720 -0.21110 24 2S 0.00122 0.12307 0.43291 -0.24994 -0.35872 25 3PX -0.00049 -0.05275 -0.02094 0.02099 -0.04166 26 3PY 0.00028 0.03045 0.02099 0.00330 0.02406 27 3PZ 0.00010 0.01384 0.00844 -0.00487 0.02221 28 4PX -0.00094 0.00266 -0.00819 0.00492 -0.00857 29 4PY 0.00055 -0.00154 0.00492 -0.00251 0.00495 30 4PZ 0.00033 0.00127 -0.00365 0.00211 0.00879 31 4 I 1S 0.00010 0.09224 -0.27227 -0.15720 -0.21110 32 2S 0.00122 0.12307 -0.43291 -0.24994 -0.35872 33 3PX 0.00049 0.05275 -0.02094 -0.02099 0.04166 34 3PY 0.00028 0.03045 -0.02099 0.00330 0.02406 35 3PZ 0.00010 0.01384 -0.00844 -0.00487 0.02221 36 4PX 0.00094 -0.00266 -0.00819 -0.00492 0.00857 37 4PY 0.00055 -0.00154 -0.00492 -0.00251 0.00495 38 4PZ 0.00033 0.00127 0.00365 0.00211 0.00879 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42264 -0.42264 -0.37554 -0.30229 -0.30229 1 1 N 1S 0.00000 0.00000 -0.04091 0.00000 0.00000 2 2S 0.00000 0.00000 0.10875 0.00000 0.00000 3 2PX 0.41182 0.00000 0.00000 0.00000 -0.09206 4 2PY 0.00000 0.41182 0.00000 -0.09206 0.00000 5 2PZ 0.00000 0.00000 0.40707 0.00000 0.00000 6 3S 0.00000 0.00000 0.12515 0.00000 0.00000 7 3PX 0.32404 0.00000 0.00000 0.00000 -0.06049 8 3PY 0.00000 0.32404 0.00000 -0.06049 0.00000 9 3PZ 0.00000 0.00000 0.32569 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02348 0.00000 0.00000 11 4D+1 -0.02417 0.00000 0.00000 0.00000 -0.00184 12 4D-1 0.00000 -0.02417 0.00000 -0.00184 0.00000 13 4D+2 0.00000 -0.00786 0.00000 0.01666 0.00000 14 4D-2 -0.00786 0.00000 0.00000 0.00000 0.01666 15 2 I 1S 0.00000 -0.09244 0.01946 -0.00581 0.00000 16 2S 0.00000 -0.19926 0.04722 -0.00780 0.00000 17 3PX 0.11476 0.00000 0.00000 0.00000 0.38443 18 3PY 0.00000 -0.27977 0.13747 0.03780 0.00000 19 3PZ 0.00000 0.11325 0.15715 -0.25113 0.00000 20 4PX 0.07182 0.00000 0.00000 0.00000 0.34143 21 4PY 0.00000 -0.14660 0.09874 0.01077 0.00000 22 4PZ 0.00000 0.05012 0.13022 -0.20823 0.00000 23 3 I 1S -0.08006 0.04622 0.01946 0.00291 -0.00503 24 2S -0.17256 0.09963 0.04722 0.00390 -0.00676 25 3PX -0.18114 0.17084 0.11905 0.15010 0.12446 26 3PY 0.17084 0.01613 -0.06873 0.29777 0.15010 27 3PZ 0.09808 -0.05663 0.15715 0.12556 -0.21748 28 4PX -0.09199 0.09458 0.08551 0.14318 0.09344 29 4PY 0.09458 0.01721 -0.04937 0.25877 0.14318 30 4PZ 0.04340 -0.02506 0.13022 0.10412 -0.18034 31 4 I 1S 0.08006 0.04622 0.01946 0.00291 0.00503 32 2S 0.17256 0.09963 0.04722 0.00390 0.00676 33 3PX -0.18114 -0.17084 -0.11905 -0.15010 0.12446 34 3PY -0.17084 0.01613 -0.06873 0.29777 -0.15010 35 3PZ -0.09808 -0.05663 0.15715 0.12556 0.21748 36 4PX -0.09199 -0.09458 -0.08551 -0.14318 0.09344 37 4PY -0.09458 0.01721 -0.04937 0.25877 -0.14318 38 4PZ -0.04340 -0.02506 0.13022 0.10412 0.18034 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28100 -0.28100 -0.26776 -0.25773 -0.16919 1 1 N 1S 0.00000 0.00000 0.00000 -0.06026 -0.07329 2 2S 0.00000 0.00000 0.00000 0.14213 0.13914 3 2PX -0.05485 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05485 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30779 -0.38299 6 3S 0.00000 0.00000 0.00000 0.28432 0.52519 7 3PX -0.03461 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03461 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 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4PZ -0.01635 0.00471 0.00157 -0.00962 0.00013 31 4 I 1S -0.00782 -0.00183 -0.00061 -0.00008 0.00003 32 2S -0.03222 -0.01218 -0.00406 -0.00203 0.00004 33 3PX 0.00125 0.03339 0.01872 0.01594 -0.00015 34 3PY 0.00042 0.01872 -0.00016 0.00531 -0.00005 35 3PZ -0.00654 0.00874 0.00291 -0.00330 0.00017 36 4PX -0.02044 0.01395 0.01089 0.01344 -0.00002 37 4PY -0.00681 0.01089 -0.00406 0.00448 -0.00001 38 4PZ -0.01635 0.00471 0.00157 -0.00962 0.00013 11 12 13 14 15 11 4D+1 0.00177 12 4D-1 0.00000 0.00177 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 0.42728 17 3PX 0.00002 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00134 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 0.00017 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 -0.00091 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00017 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 -0.00091 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87210 17 3PX 0.00000 0.66385 18 3PY 0.00000 0.00000 0.33140 19 3PZ 0.00000 0.00000 0.00000 0.64094 20 4PX 0.00000 0.42409 0.00000 0.00000 0.51827 21 4PY 0.00000 0.00000 0.15383 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39759 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 -0.00278 25 3PX 0.00031 -0.00005 -0.00015 0.00000 -0.00058 26 3PY -0.00073 -0.00031 -0.00062 0.00000 -0.00408 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00047 0.00000 -0.00057 29 4PY -0.00387 -0.00362 -0.00689 0.00000 -0.01084 30 4PZ 0.00000 0.00000 0.00000 0.00024 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 -0.00278 33 3PX 0.00031 -0.00005 -0.00015 0.00000 -0.00058 34 3PY -0.00073 -0.00031 -0.00062 0.00000 -0.00408 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00047 0.00000 -0.00057 37 4PY -0.00387 -0.00362 -0.00689 0.00000 -0.01084 38 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000 21 22 23 24 25 21 4PY 0.14842 22 4PZ 0.00000 0.47563 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00061 0.00000 0.42728 0.87210 25 3PX -0.00093 0.00000 0.00000 0.00000 0.41451 26 3PY -0.00577 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00024 0.00000 0.00000 0.00000 28 4PX 0.00004 0.00000 0.00000 0.00000 0.22139 29 4PY -0.01474 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00131 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00061 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00093 0.00000 -0.00002 -0.00042 -0.00114 34 3PY -0.00577 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00024 0.00000 0.00000 0.00000 36 4PX 0.00004 0.00000 -0.00056 -0.00217 -0.01153 37 4PY -0.01474 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00131 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58074 27 3PZ 0.00000 0.64094 28 4PX 0.00000 0.00000 0.24088 29 4PY 0.35652 0.00000 0.00000 0.42580 30 4PZ 0.00000 0.39759 0.00000 0.00000 0.47563 31 4 I 1S 0.00000 0.00000 -0.00056 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00217 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01153 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 0.00024 36 4PX 0.00000 0.00000 -0.02723 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00112 0.00000 38 4PZ 0.00000 0.00024 0.00000 0.00000 0.00131 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42728 0.87210 33 3PX 0.00000 0.00000 0.41451 34 3PY 0.00000 0.00000 0.00000 0.58074 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64094 36 4PX 0.00000 0.00000 0.22139 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35652 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39759 36 37 38 36 4PX 0.24088 37 4PY 0.00000 0.42580 38 4PZ 0.00000 0.00000 0.47563 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88703 3 2PX 0.61740 4 2PY 0.61740 5 2PZ 0.78614 6 3S 1.10102 7 3PX 0.54138 8 3PY 0.54138 9 3PZ 0.65077 10 4D 0 0.00176 11 4D+1 0.00513 12 4D-1 0.00513 13 4D+2 0.00539 14 4D-2 0.00539 15 2 I 1S 0.73787 16 2S 1.23573 17 3PX 1.08049 18 3PY 0.59378 19 3PZ 1.04388 20 4PX 0.90047 21 4PY 0.29924 22 4PZ 0.85416 23 3 I 1S 0.73787 24 2S 1.23573 25 3PX 0.71546 26 3PY 0.95881 27 3PZ 1.04388 28 4PX 0.44955 29 4PY 0.75016 30 4PZ 0.85416 31 4 I 1S 0.73787 32 2S 1.23573 33 3PX 0.71546 34 3PY 0.95881 35 3PZ 1.04388 36 4PX 0.44955 37 4PY 0.75016 38 4PZ 0.85416 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.534574 0.076199 0.076199 0.076199 2 I 0.076199 6.778175 -0.054382 -0.054382 3 I 0.076199 -0.054382 6.778175 -0.054382 4 I 0.076199 -0.054382 -0.054382 6.778175 Mulliken charges: 1 1 N -0.763171 2 I 0.254390 3 I 0.254390 4 I 0.254390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763171 2 I 0.254390 3 I 0.254390 4 I 0.254390 APT charges: 1 1 N 0.638490 2 I -0.212871 3 I -0.212840 4 I -0.212840 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.638490 2 I -0.212871 3 I -0.212840 4 I -0.212840 Electronic spatial extent (au): = 476.6283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3066 Tot= 1.3066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5728 YY= -61.5728 ZZ= -68.4392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2888 YY= 2.2888 ZZ= -4.5776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0397 ZZZ= -7.7574 XYY= 0.0000 XXY= -17.0397 XXZ= -7.7075 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7075 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.4397 YYYY= -805.4397 ZZZZ= -131.5766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9785 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.4799 XXZZ= -171.6819 YYZZ= -171.6819 XXYZ= 9.9785 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.722750660812D+01 E-N=-3.073808365566D+02 KE= 6.374184877731D+01 Symmetry A' KE= 5.774059822183D+01 Symmetry A" KE= 6.001250555479D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470986 22.065470 2 (A1)--O -0.877399 1.503155 3 (E)--O -0.700697 0.419696 4 (E)--O -0.700697 0.419696 5 (A1)--O -0.635162 0.892702 6 (E)--O -0.422638 0.988480 7 (E)--O -0.422638 0.988480 8 (A1)--O -0.375543 0.986180 9 (E)--O -0.302294 0.505147 10 (E)--O -0.302294 0.505147 11 (E)--O -0.281002 0.532511 12 (E)--O -0.281002 0.532511 13 (A2)--O -0.267761 0.554792 14 (A1)--O -0.257734 0.976959 15 (A1)--V -0.169186 1.205957 16 (E)--V -0.090821 1.376920 17 (E)--V -0.090821 1.376920 18 (A1)--V 0.341217 0.849630 19 (E)--V 0.346768 0.936257 20 (E)--V 0.346768 0.936257 21 (E)--V 0.365176 0.854900 22 (E)--V 0.365176 0.854900 23 (A1)--V 0.368935 0.970613 24 (E)--V 0.403414 0.867158 25 (E)--V 0.403414 0.867158 26 (A2)--V 0.445765 0.887003 27 (A1)--V 0.690130 2.727321 28 (E)--V 0.780423 2.861204 29 (E)--V 0.780423 2.861204 30 (A1)--V 0.994116 3.097443 31 (E)--V 1.630040 2.816427 32 (E)--V 1.630040 2.816427 33 (A1)--V 1.676737 2.862814 34 (E)--V 1.705347 2.961030 35 (E)--V 1.705347 2.961030 36 (A1)--V 8.593514 2.420721 37 (E)--V 10.076984 2.656793 38 (E)--V 10.076984 2.656793 Total kinetic energy from orbitals= 6.374184877731D+01 Exact polarizability: 96.528 0.000 96.528 0.000 -0.001 13.112 Approx polarizability: 155.223 0.000 155.223 0.000 0.000 26.451 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3 Frequency 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 -14.38250 2 N 1 S Val( 2S) 1.86256 -0.81112 3 N 1 S Ryd( 3S) 0.00133 1.02250 4 N 1 px Val( 2p) 1.24573 -0.31487 5 N 1 px Ryd( 3p) 0.00087 0.80452 6 N 1 py Val( 2p) 1.24573 -0.31487 7 N 1 py Ryd( 3p) 0.00087 0.80452 8 N 1 pz Val( 2p) 1.47430 -0.30490 9 N 1 pz Ryd( 3p) 0.00063 0.67028 10 N 1 dxy Ryd( 3d) 0.00102 1.65402 11 N 1 dxz Ryd( 3d) 0.00187 1.65361 12 N 1 dyz Ryd( 3d) 0.00187 1.65361 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65402 14 N 1 dz2 Ryd( 3d) 0.00135 1.65946 15 I 2 S Val( 5S) 1.94420 -0.66389 16 I 2 S Ryd( 6S) 0.00025 9.44783 17 I 2 px Val( 5p) 1.98215 -0.29145 18 I 2 px Ryd( 6p) 0.00080 0.41278 19 I 2 py Val( 5p) 0.89722 -0.24874 20 I 2 py Ryd( 6p) 0.00261 0.45015 21 I 2 pz Val( 5p) 1.89225 -0.28443 22 I 2 pz Ryd( 6p) 0.00083 0.38766 23 I 3 S Val( 5S) 1.94420 -0.66389 24 I 3 S Ryd( 6S) 0.00025 9.44783 25 I 3 px Val( 5p) 1.16845 -0.25942 26 I 3 px Ryd( 6p) 0.00215 0.44081 27 I 3 py Val( 5p) 1.71092 -0.28077 28 I 3 py Ryd( 6p) 0.00125 0.42212 29 I 3 pz Val( 5p) 1.89225 -0.28443 30 I 3 pz Ryd( 6p) 0.00083 0.38766 31 I 4 S Val( 5S) 1.94420 -0.66389 32 I 4 S Ryd( 6S) 0.00025 9.44783 33 I 4 px Val( 5p) 1.16845 -0.25942 34 I 4 px Ryd( 6p) 0.00215 0.44081 35 I 4 py Val( 5p) 1.71092 -0.28077 36 I 4 py Ryd( 6p) 0.00125 0.42212 37 I 4 pz Val( 5p) 1.89225 -0.28443 38 I 4 pz Ryd( 6p) 0.00083 0.38766 [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 -0.83909 1.99995 5.82832 0.01081 7.83909 I 2 0.27970 46.00000 6.71582 0.00449 52.72030 I 3 0.27970 46.00000 6.71582 0.00449 52.72030 I 4 0.27970 46.00000 6.71582 0.00449 52.72030 ======================================================================= * Total * 0.00000 139.99995 25.97577 0.02428 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97577 ( 99.9068% of 26) Natural Minimal Basis 165.97572 ( 99.9854% of 166) Natural Rydberg Basis 0.02428 ( 0.0146% 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) 1.90 165.80367 0.19633 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 25.80372 ( 99.245% of 26) ================== ============================ Total Lewis 165.80367 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.113% of 166) Rydberg non-Lewis 0.00941 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19633 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5144 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.19%) 0.6098* I 2 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 0.0000 0.0000 -0.9472 0.0535 0.2417 -0.0219 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5144 -0.0016 -0.0150 -0.0262 0.0151 0.0086 0.0052 ( 37.19%) 0.6098* I 3 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 -0.8203 0.0463 0.4736 -0.0267 0.2417 -0.0219 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5144 0.0016 -0.0150 -0.0262 -0.0151 -0.0086 -0.0052 ( 37.19%) 0.6098* I 4 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 -0.8203 0.0463 -0.4736 0.0267 -0.2417 0.0219 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( 79.38%)p 0.26( 20.58%)d 0.00( 0.05%) 0.0000 0.8909 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4535 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 0.0000 0.0000 0.0933 -0.0076 -0.3964 -0.0009 7. (1.98243) 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. (1.95439) LP ( 3) I 2 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 0.0000 0.0000 0.3014 0.0045 0.8855 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 0.0808 -0.0066 -0.0466 0.0038 -0.3964 -0.0009 10. (1.98243) 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. (1.95439) LP ( 3) I 3 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 0.2610 0.0039 -0.1507 -0.0022 0.8855 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 -0.0808 0.0066 -0.0466 0.0038 -0.3964 -0.0009 13. (1.98243) 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. (1.95439) LP ( 3) I 4 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 -0.2610 -0.0039 -0.1507 -0.0022 0.8855 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.60%)p 0.05( 3.77%)d 0.26( 19.63%) 0.0000 -0.0083 0.8752 0.0000 0.0000 0.0000 0.0000 0.0096 -0.1940 0.0000 0.0000 0.0000 0.0000 -0.4430 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 -0.0020 0.4508 0.0000 0.0000 0.0000 0.0000 0.7344 -0.5074 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.4508 0.0000 0.0000 0.0000 0.0000 -0.5074 0.7344 0.0000 20. (0.00031) RY*( 6) N 1 s( 2.99%)p32.20( 96.23%)d 0.26( 0.79%) 0.0000 -0.0111 0.1725 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9809 0.0000 0.0000 0.0000 0.0000 -0.0887 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.92%)d11.62( 92.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.2784 0.0000 0.0000 0.0000 0.0000 0.8608 0.4239 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.92%)d11.62( 92.08%) 0.0000 0.0000 0.0000 0.0417 0.2784 0.0000 0.0000 0.0000 0.0000 0.4239 0.8608 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.41%)p 0.00( 0.06%)d 3.90( 79.53%) 24. (0.00070) RY*( 1) I 2 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 0.0000 0.0000 0.0572 0.8742 -0.0177 -0.3885 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. (0.00026) RY*( 3) I 2 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 0.0000 0.0000 -0.0016 0.2536 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.74%)p 0.34( 25.26%) 28. (0.00070) RY*( 1) I 3 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 0.0495 0.7571 -0.0286 -0.4371 -0.0177 -0.3885 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. (0.00026) RY*( 3) I 3 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 -0.0014 0.2196 0.0008 -0.1268 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.74%)p 0.34( 25.26%) 32. (0.00070) RY*( 1) I 4 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 -0.0495 -0.7571 -0.0286 -0.4371 -0.0177 -0.3885 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. (0.00026) RY*( 3) I 4 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 0.0014 -0.2196 0.0008 -0.1268 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.74%)p 0.34( 25.26%) 36. (0.06230) BD*( 1) N 1 - I 2 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5144 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.81%) -0.7925* I 2 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 0.0000 0.0000 0.9472 -0.0535 -0.2417 0.0219 37. (0.06230) BD*( 1) N 1 - I 3 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5144 0.0016 0.0150 0.0262 -0.0151 -0.0086 -0.0052 ( 62.81%) -0.7925* I 3 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 0.8203 -0.0463 -0.4736 0.0267 -0.2417 0.0219 38. (0.06230) BD*( 1) N 1 - I 4 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5144 -0.0016 0.0150 0.0262 0.0151 0.0086 0.0052 ( 62.81%) -0.7925* I 4 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 0.8203 -0.0463 0.4736 -0.0267 0.2417 -0.0219 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.0 90.0 122.4 90.0 14.4 76.2 270.0 4.2 2. BD ( 1) N 1 - I 3 108.0 330.0 122.4 330.0 14.4 76.2 150.0 4.2 3. BD ( 1) N 1 - I 4 108.0 210.0 122.4 210.0 14.4 76.2 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 18.9 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 18.9 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 18.9 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 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 2.34 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.34 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 2.34 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.34 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 2.34 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.34 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 1.99850 -0.49927 2. BD ( 1) N 1 - I 3 1.99850 -0.49927 3. BD ( 1) N 1 - I 4 1.99850 -0.49927 4. CR ( 1) N 1 1.99995 -14.38241 5. LP ( 1) N 1 1.99889 -0.67888 6. LP ( 1) I 2 1.99963 -0.61241 7. LP ( 2) I 2 1.98243 -0.29154 37(v),38(v) 8. LP ( 3) I 2 1.95439 -0.33412 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61241 10. LP ( 2) I 3 1.98243 -0.29154 36(v),38(v) 11. LP ( 3) I 3 1.95439 -0.33412 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61241 13. LP ( 2) I 4 1.98243 -0.29154 36(v),37(v) 14. LP ( 3) I 4 1.95439 -0.33412 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09011 16. RY*( 2) N 1 0.00104 0.98225 17. RY*( 3) N 1 0.00104 0.98225 18. RY*( 4) N 1 0.00037 1.48637 19. RY*( 5) N 1 0.00037 1.48637 20. RY*( 6) N 1 0.00031 0.68867 21. RY*( 7) N 1 0.00022 1.64428 22. RY*( 8) N 1 0.00022 1.64428 23. RY*( 9) N 1 0.00000 1.57336 24. RY*( 1) I 2 0.00070 1.52029 25. RY*( 2) I 2 0.00052 0.41288 26. RY*( 3) I 2 0.00026 1.99244 27. RY*( 4) I 2 0.00001 6.76117 28. RY*( 1) I 3 0.00070 1.52029 29. RY*( 2) I 3 0.00052 0.41288 30. RY*( 3) I 3 0.00026 1.99244 31. RY*( 4) I 3 0.00001 6.76117 32. RY*( 1) I 4 0.00070 1.52029 33. RY*( 2) I 4 0.00052 0.41288 34. RY*( 3) I 4 0.00026 1.99244 35. RY*( 4) I 4 0.00001 6.76117 36. BD*( 1) N 1 - I 2 0.06230 -0.09565 37. BD*( 1) N 1 - I 3 0.06230 -0.09565 38. BD*( 1) N 1 - I 4 0.06230 -0.09565 ------------------------------- Total Lewis 165.80367 ( 99.8817%) Valence non-Lewis 0.18691 ( 0.1126%) Rydberg non-Lewis 0.00941 ( 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 --- -12.2077 -12.2011 -5.0177 -0.0040 0.0197 0.0795 Low frequencies --- 100.8228 100.8235 147.0819 Diagonal vibrational polarizability: 12.6749076 12.6774967 1.3425649 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 -- 100.8228 100.8235 147.0819 Red. masses -- 115.9198 115.9204 103.2928 Frc consts -- 0.6943 0.6943 1.3166 IR Inten -- 1.0306 1.0300 0.8949 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 -- 356.0892 465.7805 465.7812 Red. masses -- 14.8461 14.7153 14.7153 Frc consts -- 1.1091 1.8810 1.8810 IR Inten -- 1.0805 80.1868 80.2204 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 -- 2955.857482955.857485867.73155 X -0.06214 0.99807 0.00000 Y 0.99807 0.06214 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) 0.02930 0.02930 0.01476 Rotational constants (GHZ): 0.61056 0.61056 0.30757 Zero-point vibrational energy 9787.7 (Joules/Mol) 2.33932 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.06 145.06 211.62 512.33 670.15 (Kelvin) 670.15 Zero-point correction= 0.003728 (Hartree/Particle) Thermal correction to Energy= 0.009531 Thermal correction to Enthalpy= 0.010475 Thermal correction to Gibbs Free Energy= -0.030461 Sum of electronic and zero-point Energies= -88.804860 Sum of electronic and thermal Energies= -88.799057 Sum of electronic and thermal Enthalpies= -88.798113 Sum of electronic and thermal Free Energies= -88.839049 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.981 15.979 86.157 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.122 Vibrational 4.203 10.017 12.224 Vibration 1 0.604 1.948 3.438 Vibration 2 0.604 1.948 3.438 Vibration 3 0.617 1.906 2.710 Vibration 4 0.732 1.563 1.139 Vibration 5 0.823 1.326 0.749 Vibration 6 0.823 1.326 0.749 Q Log10(Q) Ln(Q) Total Bot 0.102575D+15 14.011041 32.261614 Total V=0 0.531830D+16 15.725773 36.209931 Vib (Bot) 0.389524D+00 -0.409466 -0.942830 Vib (Bot) 1 0.203521D+01 0.308608 0.710597 Vib (Bot) 2 0.203519D+01 0.308605 0.710589 Vib (Bot) 3 0.137976D+01 0.139805 0.321912 Vib (Bot) 4 0.516068D+00 -0.287293 -0.661517 Vib (Bot) 5 0.363417D+00 -0.439595 -1.012204 Vib (Bot) 6 0.363416D+00 -0.439596 -1.012206 Vib (V=0) 0.201961D+02 1.305266 3.005487 Vib (V=0) 1 0.259572D+01 0.414259 0.953866 Vib (V=0) 2 0.259571D+01 0.414256 0.953860 Vib (V=0) 3 0.196757D+01 0.293929 0.676797 Vib (V=0) 4 0.121856D+01 0.085846 0.197668 Vib (V=0) 5 0.111812D+01 0.048488 0.111648 Vib (V=0) 6 0.111812D+01 0.048488 0.111648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.854366D+06 5.931644 13.658115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000114439 2 53 0.000000000 -0.000207876 0.000038146 3 53 0.000180026 0.000103938 0.000038146 4 53 -0.000180026 0.000103938 0.000038146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207876 RMS 0.000110717 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 0.10875 Y1 0.00000 0.10875 Z1 0.00000 -0.00001 0.06323 X2 -0.01573 0.00000 0.00000 0.01870 Y2 0.00000 -0.05676 -0.01607 0.00000 0.08567 Z2 0.00000 -0.02391 -0.02107 0.00000 0.01785 X3 -0.04651 -0.01777 0.01391 -0.00148 -0.01074 Y3 -0.01776 -0.02599 0.00803 -0.01172 -0.01445 Z3 0.02070 0.01196 -0.02108 -0.00298 -0.00089 X4 -0.04651 0.01777 -0.01391 -0.00148 0.01074 Y4 0.01776 -0.02599 0.00803 0.01172 -0.01445 Z4 -0.02070 0.01196 -0.02108 0.00298 -0.00089 Z2 X3 Y3 Z3 X4 Z2 0.01180 X3 -0.00072 0.06893 Y3 0.00303 0.02900 0.03544 Z3 0.00464 -0.01546 -0.00893 0.01180 X4 0.00072 -0.02094 0.00049 -0.00226 0.06893 Y4 0.00303 -0.00049 0.00500 -0.00214 -0.02900 Z4 0.00464 0.00226 -0.00214 0.00464 0.01546 Y4 Z4 Y4 0.03544 Z4 -0.00893 0.01180 ITU= 0 Eigenvalues --- 0.04460 0.04460 0.06506 0.13797 0.16925 Eigenvalues --- 0.16925 Angle between quadratic step and forces= 18.08 degrees. ClnCor: largest displacement from symmetrization is 1.58D-07 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.22222 -0.00011 0.00000 -0.00263 -0.00263 -1.22485 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92593 -0.00021 0.00000 -0.00223 -0.00223 3.92371 Z2 0.05381 0.00004 0.00000 0.00088 0.00088 0.05469 X3 -3.39996 0.00018 0.00000 0.00193 0.00193 -3.39803 Y3 -1.96297 0.00010 0.00000 0.00111 0.00111 -1.96185 Z3 0.05381 0.00004 0.00000 0.00088 0.00088 0.05469 X4 3.39996 -0.00018 0.00000 -0.00193 -0.00193 3.39803 Y4 -1.96297 0.00010 0.00000 0.00111 0.00111 -1.96185 Z4 0.05381 0.00004 0.00000 0.00088 0.00088 0.05469 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.002630 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-8.944955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-036|Freq|RB3LYP|Gen|I3N1|CG1417|23-May- 2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseu do=read||NI3 Frequency||0,1|N,0.,0.,-0.6467728|I,0.0000000018,2.077514 8,0.02847427|I,-1.7991805944,-1.0387573985,0.02847427|I,1.7991805927,- 1.0387574015,0.02847427||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.80 85877|RMSD=3.102e-010|RMSF=1.107e-004|ZeroPoint=0.0037279|Thermal=0.00 9531|Dipole=0.,0.,0.5140753|DipoleDeriv=1.0274341,0.,0.,0.,1.0276625,0 .0000338,0.,0.0002006,-0.1396272,0.0742387,0.,0.,0.,-0.7593627,-0.1570 261,0.,-0.3097279,0.0465097,-0.5508994,-0.3609241,0.1359777,-0.3610002 ,-0.1341558,0.0785046,0.2681944,0.1548138,0.0465342,-0.5508994,0.36092 41,-0.1359777,0.3610002,-0.1341558,0.0785046,-0.2681944,0.1548138,0.04 65342|Polar=96.5279305,0.,96.5284346,0.,0.0013977,13.1124547|PG=C03V [ C3(N1),3SGV(I1)]|NImag=0||0.10875419,0.,0.10875453,0.,-0.00000717,0.06 323104,-0.01573369,0.,0.,0.01870318,0.,-0.05676413,-0.01606596,0.,0.08 566996,0.,-0.02390720,-0.02107264,0.,0.01785059,0.01179940,-0.04650838 ,-0.01776558,0.01391432,-0.00148289,-0.01074373,-0.00071791,0.06892827 ,-0.01776439,-0.02599325,0.00803477,-0.01172423,-0.01445477,0.00302788 ,0.02899747,0.03544488,0.02070419,0.01195539,-0.02107592,-0.00298118,- 0.00089222,0.00463662,-0.01545907,-0.00892530,0.01179940,-0.04650838,0 .01776558,-0.01391432,-0.00148289,0.01074373,0.00071791,-0.02094071,0. 00049025,-0.00226327,0.06892827,0.01776439,-0.02599325,0.00803477,0.01 172423,-0.01445477,0.00302788,-0.00049025,0.00500305,-0.00213567,-0.02 899747,0.03544488,-0.02070419,0.01195539,-0.02107592,0.00298118,-0.000 89222,0.00463662,0.00226327,-0.00213567,0.00463662,0.01545907,-0.00892 530,0.01179940||0.,0.,0.00011444,0.,0.00020788,-0.00003815,-0.00018003 ,-0.00010394,-0.00003815,0.00018003,-0.00010394,-0.00003815|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:45:35 2019.