Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11288. 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 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ssn3617\Desktop\3rdyearlab_mod\NI3\ssn_ni3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/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=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- NI3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64928 I 0. 2.07581 -0.02859 I -1.7977 -1.03791 -0.02859 I 1.7977 -1.03791 -0.02859 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 0.649282 2 53 0 0.000000 2.075810 -0.028585 3 53 0 -1.797704 -1.037905 -0.028585 4 53 0 1.797704 -1.037905 -0.028585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183687 0.000000 3 I 2.183687 3.595408 0.000000 4 I 2.183687 3.595408 3.595408 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 0.649282 2 53 0 0.000000 2.075810 -0.028585 3 53 0 -1.797704 -1.037905 -0.028585 4 53 0 1.797704 -1.037905 -0.028585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115247 0.6115247 0.3080759 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 57.2584593913 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= 8.46D-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) = -88.8085883955 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 0.88847003D-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= 2.05D+02 8.43D+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= 9.33D-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= 3.54D-10 8.29D-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= 2.66D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (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 -- -14.47092 -0.87777 -0.70075 -0.70075 -0.63513 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37578 -0.30239 -0.30239 Alpha occ. eigenvalues -- -0.28093 -0.28093 -0.26768 -0.25784 Alpha virt. eigenvalues -- -0.16899 -0.09072 -0.09072 0.34123 0.34663 Alpha virt. eigenvalues -- 0.34663 0.36523 0.36523 0.36921 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44567 0.69022 0.78022 0.78022 Alpha virt. eigenvalues -- 0.99456 1.62980 1.62980 1.67651 1.70553 Alpha virt. eigenvalues -- 1.70553 8.59176 10.08072 10.08072 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47092 -0.87777 -0.70075 -0.70075 -0.63513 1 1 N 1S 0.99528 -0.18759 0.00000 0.00000 -0.11265 2 2S 0.02898 0.38283 0.00000 0.00000 0.24388 3 2PX 0.00000 0.00000 -0.13187 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13187 0.00000 5 2PZ -0.00177 -0.07469 0.00000 0.00000 0.00055 6 3S -0.01255 0.48006 0.00000 0.00000 0.36330 7 3PX 0.00000 0.00000 -0.07836 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07836 0.00000 9 3PZ 0.00176 -0.07225 0.00000 0.00000 -0.01435 10 4D 0 0.00015 -0.00958 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 0.01239 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01239 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 0.09225 0.00000 0.31437 -0.21107 16 2S 0.00122 0.12300 0.00000 0.49982 -0.35872 17 3PX 0.00000 0.00000 -0.01548 0.00000 0.00000 18 3PY -0.00057 -0.06093 0.00000 -0.03313 -0.04810 19 3PZ 0.00010 0.01392 0.00000 0.00983 0.02235 20 4PX 0.00000 0.00000 -0.00035 0.00000 0.00000 21 4PY -0.00109 0.00310 0.00000 -0.01108 -0.00984 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00884 23 3 I 1S 0.00010 0.09225 0.27225 -0.15719 -0.21107 24 2S 0.00122 0.12300 0.43286 -0.24991 -0.35872 25 3PX 0.00049 0.05277 0.02098 -0.02105 0.04165 26 3PY 0.00029 0.03047 0.02105 0.00333 0.02405 27 3PZ 0.00010 0.01392 0.00852 -0.00492 0.02235 28 4PX 0.00094 -0.00269 0.00823 -0.00495 0.00852 29 4PY 0.00054 -0.00155 0.00495 -0.00251 0.00492 30 4PZ 0.00033 0.00126 -0.00366 0.00212 0.00884 31 4 I 1S 0.00010 0.09225 -0.27225 -0.15719 -0.21107 32 2S 0.00122 0.12300 -0.43286 -0.24991 -0.35872 33 3PX -0.00049 -0.05277 0.02098 0.02105 -0.04165 34 3PY 0.00029 0.03047 -0.02105 0.00333 0.02405 35 3PZ 0.00010 0.01392 -0.00852 -0.00492 0.02235 36 4PX -0.00094 0.00269 0.00823 0.00495 -0.00852 37 4PY 0.00054 -0.00155 -0.00495 -0.00251 0.00492 38 4PZ 0.00033 0.00126 0.00366 0.00212 0.00884 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42277 -0.42277 -0.37578 -0.30239 -0.30239 1 1 N 1S 0.00000 0.00000 -0.04102 0.00000 0.00000 2 2S 0.00000 0.00000 0.10906 0.00000 0.00000 3 2PX 0.41179 0.00000 0.00000 -0.09224 0.00000 4 2PY 0.00000 0.41179 0.00000 0.00000 -0.09224 5 2PZ 0.00000 0.00000 0.40694 0.00000 0.00000 6 3S 0.00000 0.00000 0.12543 0.00000 0.00000 7 3PX 0.32404 0.00000 0.00000 -0.06066 0.00000 8 3PY 0.00000 0.32404 0.00000 0.00000 -0.06066 9 3PZ 0.00000 0.00000 0.32570 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02356 0.00000 0.00000 11 4D+1 -0.02424 0.00000 0.00000 -0.00184 0.00000 12 4D-1 0.00000 -0.02424 0.00000 0.00000 -0.00184 13 4D+2 0.00000 -0.00785 0.00000 0.00000 0.01668 14 4D-2 -0.00785 0.00000 0.00000 0.01668 0.00000 15 2 I 1S 0.00000 -0.09257 0.01960 0.00000 -0.00583 16 2S 0.00000 -0.19955 0.04757 0.00000 -0.00783 17 3PX 0.11487 0.00000 0.00000 0.38429 0.00000 18 3PY 0.00000 -0.27951 0.13787 0.00000 0.03728 19 3PZ 0.00000 0.11373 0.15676 0.00000 -0.25134 20 4PX 0.07183 0.00000 0.00000 0.34128 0.00000 21 4PY 0.00000 -0.14642 0.09897 0.00000 0.01028 22 4PZ 0.00000 0.05030 0.12987 0.00000 -0.20833 23 3 I 1S 0.08017 0.04628 0.01960 0.00505 0.00291 24 2S 0.17282 0.09978 0.04757 0.00678 0.00392 25 3PX -0.18092 -0.17077 -0.11940 0.12403 -0.15026 26 3PY -0.17077 0.01627 -0.06893 -0.15026 0.29754 27 3PZ -0.09849 -0.05686 0.15676 0.21766 0.12567 28 4PX -0.09185 -0.09450 -0.08571 0.09303 -0.14333 29 4PY -0.09450 0.01727 -0.04948 -0.14333 0.25853 30 4PZ -0.04356 -0.02515 0.12987 0.18042 0.10417 31 4 I 1S -0.08017 0.04628 0.01960 -0.00505 0.00291 32 2S -0.17282 0.09978 0.04757 -0.00678 0.00392 33 3PX -0.18092 0.17077 0.11940 0.12403 0.15026 34 3PY 0.17077 0.01627 -0.06893 0.15026 0.29754 35 3PZ 0.09849 -0.05686 0.15676 -0.21766 0.12567 36 4PX -0.09185 0.09450 0.08571 0.09303 0.14333 37 4PY 0.09450 0.01727 -0.04948 0.14333 0.25853 38 4PZ 0.04356 -0.02515 0.12987 -0.18042 0.10417 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28093 -0.28093 -0.26768 -0.25784 -0.16899 1 1 N 1S 0.00000 0.00000 0.00000 -0.06021 -0.07337 2 2S 0.00000 0.00000 0.00000 0.14206 0.13918 3 2PX 0.05511 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05511 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30789 -0.38293 6 3S 0.00000 0.00000 0.00000 0.28388 0.52646 7 3PX 0.03481 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03481 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25562 -0.36550 10 4D 0 0.00000 0.00000 0.00000 -0.00436 0.01579 11 4D+1 -0.01204 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01204 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00667 0.00000 0.00000 0.00000 14 4D-2 -0.00667 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00000 -0.00749 0.00000 -0.00866 -0.03135 16 2S 0.00000 -0.01650 0.00000 -0.00870 -0.07405 17 3PX -0.21470 0.00000 0.35320 0.00000 0.00000 18 3PY 0.00000 0.22856 0.00000 0.08898 0.27046 19 3PZ 0.00000 0.36758 0.00000 -0.28943 -0.00023 20 4PX -0.19780 0.00000 0.31378 0.00000 0.00000 21 4PY 0.00000 0.19621 0.00000 0.06523 0.32851 22 4PZ 0.00000 0.32785 0.00000 -0.25939 -0.02155 23 3 I 1S -0.00649 0.00374 0.00000 -0.00866 -0.03135 24 2S -0.01429 0.00825 0.00000 -0.00870 -0.07405 25 3PX -0.22510 0.00600 -0.17660 -0.07706 -0.23422 26 3PY -0.00600 0.21817 0.30588 -0.04449 -0.13523 27 3PZ 0.31833 -0.18379 0.00000 -0.28943 -0.00023 28 4PX -0.19661 -0.00068 -0.15689 -0.05649 -0.28450 29 4PY 0.00068 0.19740 0.27174 -0.03262 -0.16425 30 4PZ 0.28392 -0.16392 0.00000 -0.25939 -0.02155 31 4 I 1S 0.00649 0.00374 0.00000 -0.00866 -0.03135 32 2S 0.01429 0.00825 0.00000 -0.00870 -0.07405 33 3PX -0.22510 -0.00600 -0.17660 0.07706 0.23422 34 3PY 0.00600 0.21817 -0.30588 -0.04449 -0.13523 35 3PZ -0.31833 -0.18379 0.00000 -0.28943 -0.00023 36 4PX -0.19661 0.00068 -0.15689 0.05649 0.28450 37 4PY -0.00068 0.19740 -0.27174 -0.03262 -0.16425 38 4PZ -0.28392 -0.16392 0.00000 -0.25939 -0.02155 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09072 -0.09072 0.34123 0.34663 0.34663 1 1 N 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 2 2S 0.00000 0.00000 0.00964 0.00000 0.00000 3 2PX 0.48951 0.00000 0.00000 -0.22040 0.00000 4 2PY 0.00000 0.48951 0.00000 0.00000 -0.22040 5 2PZ 0.00000 0.00000 0.10074 0.00000 0.00000 6 3S 0.00000 0.00000 0.14592 0.00000 0.00000 7 3PX 0.59896 0.00000 0.00000 0.37234 0.00000 8 3PY 0.00000 0.59896 0.00000 0.00000 0.37234 9 3PZ 0.00000 0.00000 0.10270 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.01385 0.00000 0.00000 11 4D+1 -0.01275 0.00000 0.00000 -0.03106 0.00000 12 4D-1 0.00000 -0.01275 0.00000 0.00000 -0.03106 13 4D+2 0.00000 0.00804 0.00000 0.00000 -0.05428 14 4D-2 0.00804 0.00000 0.00000 -0.05428 0.00000 15 2 I 1S 0.00000 -0.09760 -0.01047 0.00000 -0.07439 16 2S 0.00000 -0.26127 -0.01827 0.00000 -0.20733 17 3PX -0.04546 0.00000 0.00000 -0.01930 0.00000 18 3PY 0.00000 0.32277 0.10835 0.00000 -1.01202 19 3PZ 0.00000 -0.12967 0.74298 0.00000 0.34605 20 4PX -0.05254 0.00000 0.00000 0.12994 0.00000 21 4PY 0.00000 0.56217 -0.06826 0.00000 1.40230 22 4PZ 0.00000 -0.20998 -0.72731 0.00000 -0.42700 23 3 I 1S 0.08452 0.04880 -0.01047 0.06442 0.03719 24 2S 0.22627 0.13064 -0.01827 0.17956 0.10367 25 3PX 0.23071 0.15945 -0.09384 -0.76384 -0.42986 26 3PY 0.15945 0.04660 -0.05418 -0.42986 -0.26748 27 3PZ 0.11229 0.06483 0.74298 -0.29969 -0.17302 28 4PX 0.40849 0.26618 0.05912 1.08421 0.55095 29 4PY 0.26618 0.10113 0.03413 0.55095 0.44803 30 4PZ 0.18185 0.10499 -0.72731 0.36979 0.21350 31 4 I 1S -0.08452 0.04880 -0.01047 -0.06442 0.03719 32 2S -0.22627 0.13064 -0.01827 -0.17956 0.10367 33 3PX 0.23071 -0.15945 0.09384 -0.76384 0.42986 34 3PY -0.15945 0.04660 -0.05418 0.42986 -0.26748 35 3PZ -0.11229 0.06483 0.74298 0.29969 -0.17302 36 4PX 0.40849 -0.26618 -0.05912 1.08421 -0.55095 37 4PY -0.26618 0.10113 0.03413 -0.55095 0.44803 38 4PZ -0.18185 0.10499 -0.72731 -0.36979 0.21350 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36523 0.36523 0.36921 0.40342 0.40342 1 1 N 1S 0.00000 0.00000 0.00167 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21809 0.00000 0.00000 3 2PX 0.00000 -0.01735 0.00000 0.01649 0.00000 4 2PY 0.01735 0.00000 0.00000 0.00000 -0.01649 5 2PZ 0.00000 0.00000 0.18620 0.00000 0.00000 6 3S 0.00000 0.00000 0.88444 0.00000 0.00000 7 3PX 0.00000 0.12189 0.00000 0.01405 0.00000 8 3PY -0.12189 0.00000 0.00000 0.00000 -0.01405 9 3PZ 0.00000 0.00000 -0.21150 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04773 0.00000 0.00000 11 4D+1 0.00000 -0.00750 0.00000 0.00076 0.00000 12 4D-1 0.00750 0.00000 0.00000 0.00000 -0.00076 13 4D+2 -0.00025 0.00000 0.00000 0.00000 0.00345 14 4D-2 0.00000 0.00025 0.00000 -0.00345 0.00000 15 2 I 1S -0.03165 0.00000 -0.00390 0.00000 -0.01333 16 2S -0.05341 0.00000 -0.01397 0.00000 -0.02677 17 3PX 0.00000 1.08374 0.00000 -0.07720 0.00000 18 3PY -0.03807 0.00000 -0.74274 0.00000 -0.37660 19 3PZ -0.07479 0.00000 0.09704 0.00000 -1.04908 20 4PX 0.00000 -1.06739 0.00000 0.02148 0.00000 21 4PY 0.12881 0.00000 0.82203 0.00000 0.44799 22 4PZ 0.10509 0.00000 -0.15955 0.00000 1.13344 23 3 I 1S 0.01582 -0.02741 -0.00390 -0.01154 0.00667 24 2S 0.02670 -0.04625 -0.01397 -0.02319 0.01339 25 3PX 0.45279 0.29949 0.64323 0.26315 -0.19650 26 3PY -0.82233 -0.45279 0.37137 0.19650 -0.03625 27 3PZ 0.03740 -0.06477 0.09704 -0.90853 0.52454 28 4PX -0.40642 -0.36346 -0.71190 -0.33062 0.20329 29 4PY 0.83274 0.40642 -0.41102 -0.20329 0.09589 30 4PZ -0.05255 0.09101 -0.15955 0.98159 -0.56672 31 4 I 1S 0.01582 0.02741 -0.00390 0.01154 0.00667 32 2S 0.02670 0.04625 -0.01397 0.02319 0.01339 33 3PX -0.45279 0.29949 -0.64323 0.26315 0.19650 34 3PY -0.82233 0.45279 0.37137 -0.19650 -0.03625 35 3PZ 0.03740 0.06477 0.09704 0.90853 0.52454 36 4PX 0.40642 -0.36346 0.71190 -0.33062 -0.20329 37 4PY 0.83274 -0.40642 -0.41102 0.20329 0.09589 38 4PZ -0.05255 -0.09101 -0.15955 -0.98159 -0.56672 26 27 28 29 30 (A2)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.44567 0.69022 0.78022 0.78022 0.99456 1 1 N 1S 0.00000 0.01940 0.00000 0.00000 0.06054 2 2S 0.00000 -0.19135 0.00000 0.00000 -1.72424 3 2PX 0.00000 0.00000 -0.99983 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.99983 0.00000 5 2PZ 0.00000 -0.97009 0.00000 0.00000 0.15781 6 3S 0.00000 0.21642 0.00000 0.00000 2.16255 7 3PX 0.00000 0.00000 1.48791 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.48791 0.00000 9 3PZ 0.00000 1.18532 0.00000 0.00000 -0.34150 10 4D 0 0.00000 -0.01661 0.00000 0.00000 0.07803 11 4D+1 0.00000 0.00000 0.05369 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.05369 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.08618 0.00000 14 4D-2 0.00000 0.00000 0.08618 0.00000 0.00000 15 2 I 1S 0.00000 0.00873 0.00000 -0.08047 -0.08417 16 2S 0.00000 0.07109 0.00000 -0.33325 -0.20916 17 3PX -0.82185 0.00000 -0.03982 0.00000 0.00000 18 3PY 0.00000 -0.18695 0.00000 0.37794 0.22744 19 3PZ 0.00000 0.10154 0.00000 -0.09900 -0.04012 20 4PX 1.01990 0.00000 -0.16398 0.00000 0.00000 21 4PY 0.00000 0.06818 0.00000 0.04405 0.16734 22 4PZ 0.00000 -0.24453 0.00000 -0.12491 -0.05613 23 3 I 1S 0.00000 0.00873 0.06969 0.04024 -0.08417 24 2S 0.00000 0.07109 0.28860 0.16662 -0.20916 25 3PX 0.41093 0.16190 0.27350 0.18090 -0.19697 26 3PY -0.71175 0.09347 0.18090 0.06462 -0.11372 27 3PZ 0.00000 0.10154 0.08574 0.04950 -0.04012 28 4PX -0.50995 -0.05904 -0.00796 0.09008 -0.14492 29 4PY 0.88326 -0.03409 0.09008 -0.11197 -0.08367 30 4PZ 0.00000 -0.24453 0.10817 0.06245 -0.05613 31 4 I 1S 0.00000 0.00873 -0.06969 0.04024 -0.08417 32 2S 0.00000 0.07109 -0.28860 0.16662 -0.20916 33 3PX 0.41093 -0.16190 0.27350 -0.18090 0.19697 34 3PY 0.71175 0.09347 -0.18090 0.06462 -0.11372 35 3PZ 0.00000 0.10154 -0.08574 0.04950 -0.04012 36 4PX -0.50995 0.05904 -0.00796 -0.09008 0.14492 37 4PY -0.88326 -0.03409 -0.09008 -0.11197 -0.08367 38 4PZ 0.00000 -0.24453 -0.10817 0.06245 -0.05613 31 32 33 34 35 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.62980 1.62980 1.67651 1.70553 1.70553 1 1 N 1S 0.00000 0.00000 -0.00422 0.00000 0.00000 2 2S 0.00000 0.00000 0.19577 0.00000 0.00000 3 2PX -0.00627 0.00000 0.00000 0.15478 0.00000 4 2PY 0.00000 -0.00627 0.00000 0.00000 0.15478 5 2PZ 0.00000 0.00000 -0.00847 0.00000 0.00000 6 3S 0.00000 0.00000 -0.22383 0.00000 0.00000 7 3PX 0.04763 0.00000 0.00000 -0.28343 0.00000 8 3PY 0.00000 0.04763 0.00000 0.00000 -0.28343 9 3PZ 0.00000 0.00000 0.07056 0.00000 0.00000 10 4D 0 0.00000 0.00000 1.00232 0.00000 0.00000 11 4D+1 0.74925 0.00000 0.00000 0.67114 0.00000 12 4D-1 0.00000 0.74925 0.00000 0.00000 0.67114 13 4D+2 0.00000 -0.66711 0.00000 0.00000 0.75929 14 4D-2 -0.66711 0.00000 0.00000 0.75929 0.00000 15 2 I 1S 0.00000 -0.00684 0.01683 0.00000 0.03083 16 2S 0.00000 -0.02056 0.05230 0.00000 0.11886 17 3PX 0.00605 0.00000 0.00000 0.01840 0.00000 18 3PY 0.00000 0.04334 -0.13436 0.00000 -0.28267 19 3PZ 0.00000 -0.00974 0.04298 0.00000 0.10105 20 4PX 0.03781 0.00000 0.00000 -0.00987 0.00000 21 4PY 0.00000 -0.02547 0.05194 0.00000 0.08212 22 4PZ 0.00000 -0.05668 0.00516 0.00000 -0.04551 23 3 I 1S 0.00593 0.00342 0.01683 -0.02670 -0.01541 24 2S 0.01780 0.01028 0.05230 -0.10294 -0.05943 25 3PX 0.03402 0.01615 0.11636 -0.20740 -0.13036 26 3PY 0.01615 0.01537 0.06718 -0.13036 -0.05687 27 3PZ 0.00844 0.00487 0.04298 -0.08751 -0.05052 28 4PX -0.00965 -0.02740 -0.04498 0.05912 0.03983 29 4PY -0.02740 0.02199 -0.02597 0.03983 0.01313 30 4PZ 0.04908 0.02834 0.00516 0.03941 0.02275 31 4 I 1S -0.00593 0.00342 0.01683 0.02670 -0.01541 32 2S -0.01780 0.01028 0.05230 0.10294 -0.05943 33 3PX 0.03402 -0.01615 -0.11636 -0.20740 0.13036 34 3PY -0.01615 0.01537 0.06718 0.13036 -0.05687 35 3PZ -0.00844 0.00487 0.04298 0.08751 -0.05052 36 4PX -0.00965 0.02740 0.04498 0.05912 -0.03983 37 4PY 0.02740 0.02199 -0.02597 -0.03983 0.01313 38 4PZ -0.04908 0.02834 0.00516 -0.03941 0.02275 36 37 38 (A1)--V (E)--V (E)--V Eigenvalues -- 8.59176 10.08072 10.08072 1 1 N 1S 0.01071 0.00000 0.00000 2 2S 0.18366 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.02266 4 2PY 0.00000 0.02266 0.00000 5 2PZ 0.01334 0.00000 0.00000 6 3S -0.55468 0.00000 0.00000 7 3PX 0.00000 0.00000 0.30941 8 3PY 0.00000 -0.30941 0.00000 9 3PZ 0.04316 0.00000 0.00000 10 4D 0 -0.00342 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00436 12 4D-1 0.00000 -0.00436 0.00000 13 4D+2 0.00000 0.00026 0.00000 14 4D-2 0.00000 0.00000 -0.00026 15 2 I 1S -0.94519 -1.40808 0.00000 16 2S 0.94673 1.55172 0.00000 17 3PX 0.00000 0.00000 -0.09742 18 3PY -0.04097 0.13460 0.00000 19 3PZ -0.01695 0.00405 0.00000 20 4PX 0.00000 0.00000 0.16817 21 4PY -0.02964 -0.44662 0.00000 22 4PZ 0.06246 0.05798 0.00000 23 3 I 1S -0.94519 0.70404 -1.21943 24 2S 0.94673 -0.77586 1.34383 25 3PX 0.03548 0.01610 -0.12530 26 3PY 0.02049 0.10671 -0.01610 27 3PZ -0.01695 -0.00203 0.00351 28 4PX 0.02567 -0.12057 0.37701 29 4PY 0.01482 -0.23778 0.12057 30 4PZ 0.06246 -0.02899 0.05022 31 4 I 1S -0.94519 0.70404 1.21943 32 2S 0.94673 -0.77586 -1.34383 33 3PX -0.03548 -0.01610 -0.12530 34 3PY 0.02049 0.10671 0.01610 35 3PZ -0.01695 -0.00203 -0.00351 36 4PX -0.02567 0.12057 0.37701 37 4PY 0.01482 -0.23778 -0.12057 38 4PZ 0.06246 -0.02899 -0.05022 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08753 2 2S -0.16694 0.47791 3 2PX 0.00000 0.00000 0.39701 4 2PY 0.00000 0.00000 0.00000 0.39701 5 2PZ -0.04610 0.11921 0.00000 0.00000 0.53195 6 3S -0.33142 0.65206 0.00000 0.00000 0.20562 7 3PX 0.00000 0.00000 0.30257 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30257 0.00000 9 3PZ -0.02366 0.08145 0.00000 0.00000 0.43326 10 4D 0 0.00707 -0.01528 0.00000 0.00000 -0.02044 11 4D+1 0.00000 0.00000 -0.02422 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.02422 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.01281 0.00000 14 4D-2 0.00000 0.00000 -0.01281 0.00000 0.00000 15 2 I 1S 0.01257 -0.03050 0.00000 0.00858 -0.00340 16 2S 0.03425 -0.07282 0.00000 -0.02926 0.01458 17 3PX 0.00000 0.00000 0.00413 0.00000 0.00000 18 3PY 0.01053 -0.01479 0.00000 -0.27101 0.17605 19 3PZ 0.01194 -0.02648 0.00000 0.10211 -0.05269 20 4PX 0.00000 0.00000 -0.02551 0.00000 0.00000 21 4PY -0.01709 0.03763 0.00000 -0.14703 0.12024 22 4PZ 0.01878 -0.04008 0.00000 0.04261 -0.05421 23 3 I 1S 0.01257 -0.03050 -0.00743 -0.00429 -0.00340 24 2S 0.03425 -0.07282 0.02534 0.01463 0.01458 25 3PX -0.00912 0.01281 -0.20222 -0.11914 -0.15247 26 3PY -0.00527 0.00740 -0.11914 -0.06466 -0.08803 27 3PZ 0.01194 -0.02648 -0.08843 -0.05106 -0.05269 28 4PX 0.01480 -0.03259 -0.11665 -0.05262 -0.10413 29 4PY 0.00855 -0.01882 -0.05262 -0.05589 -0.06012 30 4PZ 0.01878 -0.04008 -0.03690 -0.02130 -0.05421 31 4 I 1S 0.01257 -0.03050 0.00743 -0.00429 -0.00340 32 2S 0.03425 -0.07282 -0.02534 0.01463 0.01458 33 3PX 0.00912 -0.01281 -0.20222 0.11914 0.15247 34 3PY -0.00527 0.00740 0.11914 -0.06466 -0.08803 35 3PZ 0.01194 -0.02648 0.08843 -0.05106 -0.05269 36 4PX -0.01480 0.03259 -0.11665 0.05262 0.10413 37 4PY 0.00855 -0.01882 0.05262 -0.05589 -0.06012 38 4PZ 0.01878 -0.04008 0.03690 -0.02130 -0.05421 6 7 8 9 10 6 3S 0.91784 7 3PX 0.00000 0.23207 8 3PY 0.00000 0.00000 0.23207 9 3PZ 0.14700 0.00000 0.00000 0.35370 10 4D 0 -0.01994 0.00000 0.00000 -0.01610 0.00135 11 4D+1 0.00000 -0.01827 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 -0.01827 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.00908 0.00000 0.00000 14 4D-2 0.00000 -0.00908 0.00000 0.00000 0.00000 15 2 I 1S -0.06480 0.00000 -0.00950 0.00106 -0.00125 16 2S -0.13559 0.00000 -0.04890 0.01906 -0.00221 17 3PX 0.00000 0.01530 0.00000 0.00000 0.00000 18 3PY -0.00833 0.00000 -0.20677 0.14548 -0.00580 19 3PZ -0.09540 0.00000 0.08015 -0.04851 -0.00528 20 4PX 0.00000 -0.00857 0.00000 0.00000 0.00000 21 4PY 0.05772 0.00000 -0.11153 0.09764 -0.00523 22 4PZ -0.10706 0.00000 0.03439 -0.04845 -0.00394 23 3 I 1S -0.06480 0.00822 0.00475 0.00106 -0.00125 24 2S -0.13559 0.04235 0.02445 0.01906 -0.00221 25 3PX 0.00721 -0.15126 -0.09616 -0.12599 0.00502 26 3PY 0.00416 -0.09616 -0.04022 -0.07274 0.00290 27 3PZ -0.09540 -0.06941 -0.04008 -0.04851 -0.00528 28 4PX -0.04998 -0.08579 -0.04458 -0.08456 0.00453 29 4PY -0.02886 -0.04458 -0.03431 -0.04882 0.00261 30 4PZ -0.10706 -0.02978 -0.01719 -0.04845 -0.00394 31 4 I 1S -0.06480 -0.00822 0.00475 0.00106 -0.00125 32 2S -0.13559 -0.04235 0.02445 0.01906 -0.00221 33 3PX -0.00721 -0.15126 0.09616 0.12599 -0.00502 34 3PY 0.00416 0.09616 -0.04022 -0.07274 0.00290 35 3PZ -0.09540 0.06941 -0.04008 -0.04851 -0.00528 36 4PX 0.04998 -0.08579 0.04458 0.08456 -0.00453 37 4PY -0.02886 0.04458 -0.03431 -0.04882 0.00261 38 4PZ -0.10706 0.02978 -0.01719 -0.04845 -0.00394 11 12 13 14 15 11 4D+1 0.00178 12 4D-1 0.00000 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 0.32202 16 2S 0.00000 -0.00308 -0.00696 0.00000 0.52768 17 3PX -0.00219 0.00000 0.00000 0.01358 0.00000 18 3PY 0.00000 0.01974 0.00932 0.00000 0.03998 19 3PZ 0.00000 0.00401 -0.00545 0.00000 -0.01316 20 4PX 0.00002 0.00000 0.00000 0.01289 0.00000 21 4PY 0.00000 0.01206 0.00547 0.00000 0.02456 22 4PZ 0.00000 0.00632 -0.00328 0.00000 -0.00837 23 3 I 1S 0.00300 0.00173 0.00244 0.00423 -0.00045 24 2S 0.00267 0.00154 0.00348 0.00603 0.00037 25 3PX 0.01425 0.00950 -0.00185 0.01038 0.00885 26 3PY 0.00950 0.00329 0.01252 -0.00185 -0.01412 27 3PZ -0.00348 -0.00201 0.00273 0.00472 0.01301 28 4PX 0.00905 0.00521 -0.00321 0.00733 0.00959 29 4PY 0.00521 0.00303 0.01104 -0.00321 -0.01448 30 4PZ -0.00548 -0.00316 0.00164 0.00284 0.01331 31 4 I 1S -0.00300 0.00173 0.00244 -0.00423 -0.00045 32 2S -0.00267 0.00154 0.00348 -0.00603 0.00037 33 3PX 0.01425 -0.00950 0.00185 0.01038 -0.00885 34 3PY -0.00950 0.00329 0.01252 0.00185 -0.01412 35 3PZ 0.00348 -0.00201 0.00273 -0.00472 0.01301 36 4PX 0.00905 -0.00521 0.00321 0.00733 -0.00959 37 4PY -0.00521 0.00303 0.01104 0.00321 -0.01448 38 4PZ 0.00548 -0.00316 0.00164 -0.00284 0.01331 16 17 18 19 20 16 2S 0.87224 17 3PX 0.00000 0.66393 18 3PY 0.10140 0.00000 0.33161 19 3PZ -0.03641 0.00000 0.07293 0.64070 20 4PX 0.00000 0.58541 0.00000 0.00000 0.51843 21 4PY 0.05682 0.00000 0.21251 0.09848 0.00000 22 4PZ -0.02102 0.00000 0.09514 0.54839 0.00000 23 3 I 1S 0.00037 0.01665 -0.00061 0.01301 0.01734 24 2S 0.00232 0.03764 -0.00407 0.02921 0.03481 25 3PX 0.02235 0.02502 0.03133 0.05119 0.03688 26 3PY -0.03056 0.06328 0.07964 0.02065 0.06722 27 3PZ 0.02921 0.00771 -0.05466 0.00676 0.00849 28 4PX 0.02109 0.02374 0.00798 0.05609 0.02962 29 4PY -0.02801 0.05964 0.08029 0.02258 0.05885 30 4PZ 0.02677 0.00686 -0.06460 0.01275 0.00458 31 4 I 1S 0.00037 -0.01665 -0.00061 0.01301 -0.01734 32 2S 0.00232 -0.03764 -0.00407 0.02921 -0.03481 33 3PX -0.02235 0.02502 -0.03133 -0.05119 0.03688 34 3PY -0.03056 -0.06328 0.07964 0.02065 -0.06722 35 3PZ 0.02921 -0.00771 -0.05466 0.00676 -0.00849 36 4PX -0.02109 0.02374 -0.00798 -0.05609 0.02962 37 4PY -0.02801 -0.05964 0.08029 0.02258 -0.05885 38 4PZ 0.02677 -0.00686 -0.06460 0.01275 -0.00458 21 22 23 24 25 21 4PY 0.14865 22 4PZ 0.10144 0.47532 23 3 I 1S -0.00106 0.01331 0.32202 24 2S -0.00426 0.02677 0.52768 0.87224 25 3PX 0.01556 0.05938 -0.03463 -0.08781 0.41469 26 3PY 0.06716 0.02636 -0.01999 -0.05070 -0.14390 27 3PZ -0.05986 0.01275 -0.01316 -0.03641 -0.06316 28 4PX 0.00005 0.05700 -0.02127 -0.04921 0.30574 29 4PY 0.06362 0.02762 -0.01228 -0.02841 -0.16147 30 4PZ -0.06317 0.01502 -0.00837 -0.02102 -0.08239 31 4 I 1S -0.00106 0.01331 -0.00045 0.00037 -0.00780 32 2S -0.00426 0.02677 0.00037 0.00232 -0.01529 33 3PX -0.01556 -0.05938 0.00780 0.01529 0.10695 34 3PY 0.06716 0.02636 0.01472 0.03464 0.01598 35 3PZ -0.05986 0.01275 0.01301 0.02921 0.04348 36 4PX -0.00005 -0.05700 0.00775 0.01371 0.09543 37 4PY 0.06362 0.02762 0.01555 0.03227 0.03341 38 4PZ -0.06317 0.01502 0.01331 0.02677 0.05252 26 27 28 29 30 26 3PY 0.58085 27 3PZ -0.03646 0.64070 28 4PX -0.16147 -0.08528 0.24109 29 4PY 0.49218 -0.04924 -0.16012 0.42598 30 4PZ -0.04757 0.54839 -0.08785 -0.05072 0.47532 31 4 I 1S 0.01472 0.01301 -0.00775 0.01555 0.01331 32 2S 0.03464 0.02921 -0.01371 0.03227 0.02677 33 3PX -0.01598 -0.04348 0.09543 -0.03341 -0.05252 34 3PY -0.00229 0.03401 0.01825 0.00860 0.03824 35 3PZ 0.03401 0.00676 0.04760 0.03728 0.01275 36 4PX -0.01825 -0.04760 0.08062 -0.02940 -0.05242 37 4PY 0.00860 0.03728 0.02940 0.01261 0.03555 38 4PZ 0.03824 0.01275 0.05242 0.03555 0.01502 31 32 33 34 35 31 4 I 1S 0.32202 32 2S 0.52768 0.87224 33 3PX 0.03463 0.08781 0.41469 34 3PY -0.01999 -0.05070 0.14390 0.58085 35 3PZ -0.01316 -0.03641 0.06316 -0.03646 0.64070 36 4PX 0.02127 0.04921 0.30574 0.16147 0.08528 37 4PY -0.01228 -0.02841 0.16147 0.49218 -0.04924 38 4PZ -0.00837 -0.02102 0.08239 -0.04757 0.54839 36 37 38 36 4PX 0.24109 37 4PY 0.16012 0.42598 38 4PZ 0.08785 -0.05072 0.47532 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08753 2 2S -0.03710 0.47791 3 2PX 0.00000 0.00000 0.39701 4 2PY 0.00000 0.00000 0.00000 0.39701 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53195 6 3S -0.05696 0.50568 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15712 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15712 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22499 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S 0.00001 -0.00063 0.00000 0.00029 0.00004 16 2S 0.00046 -0.00669 0.00000 -0.00208 -0.00034 17 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 18 3PY -0.00006 0.00105 0.00000 0.02400 0.00594 19 3PZ 0.00002 -0.00061 0.00000 0.00344 -0.00020 20 4PX 0.00000 0.00000 -0.00146 0.00000 0.00000 21 4PY 0.00076 -0.00965 0.00000 0.01582 0.00648 22 4PZ 0.00027 -0.00336 0.00000 0.00230 -0.00216 23 3 I 1S 0.00001 -0.00063 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 25 3PX -0.00005 0.00078 0.01269 0.00533 0.00445 26 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 27 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 28 4PX 0.00057 -0.00724 0.00774 0.00376 0.00486 29 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 30 4PZ 0.00027 -0.00336 0.00172 0.00057 -0.00216 31 4 I 1S 0.00001 -0.00063 0.00022 0.00007 0.00004 32 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 33 3PX -0.00005 0.00078 0.01269 0.00533 0.00445 34 3PY -0.00002 0.00026 0.00533 0.00072 0.00148 35 3PZ 0.00002 -0.00061 0.00258 0.00086 -0.00020 36 4PX 0.00057 -0.00724 0.00774 0.00376 0.00486 37 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 38 4PZ 0.00027 -0.00336 0.00172 0.00057 -0.00216 6 7 8 9 10 6 3S 0.91784 7 3PX 0.00000 0.23207 8 3PY 0.00000 0.00000 0.23207 9 3PZ 0.00000 0.00000 0.00000 0.35370 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00135 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 I 1S -0.00784 0.00000 -0.00244 -0.00009 0.00003 16 2S -0.03228 0.00000 -0.01625 -0.00207 0.00004 17 3PX 0.00000 0.00178 0.00000 0.00000 0.00000 18 3PY 0.00175 0.00000 0.06881 0.02134 -0.00020 19 3PZ -0.00655 0.00000 0.01176 -0.00332 0.00017 20 4PX 0.00000 -0.00223 0.00000 0.00000 0.00000 21 4PY -0.02708 0.00000 0.03375 0.01793 -0.00002 22 4PZ -0.01640 0.00000 0.00632 -0.00968 0.00013 23 3 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03228 -0.01219 -0.00406 -0.00207 0.00004 25 3PX 0.00131 0.03335 0.01870 0.01600 -0.00015 26 3PY 0.00044 0.01870 -0.00016 0.00533 -0.00005 27 3PZ -0.00655 0.00882 0.00294 -0.00332 0.00017 28 4PX -0.02031 0.01390 0.01086 0.01345 -0.00002 29 4PY -0.00677 0.01086 -0.00409 0.00448 -0.00001 30 4PZ -0.01640 0.00474 0.00158 -0.00968 0.00013 31 4 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03228 -0.01219 -0.00406 -0.00207 0.00004 33 3PX 0.00131 0.03335 0.01870 0.01600 -0.00015 34 3PY 0.00044 0.01870 -0.00016 0.00533 -0.00005 35 3PZ -0.00655 0.00882 0.00294 -0.00332 0.00017 36 4PX -0.02031 0.01390 0.01086 0.01345 -0.00002 37 4PY -0.00677 0.01086 -0.00409 0.00448 -0.00001 38 4PZ -0.01640 0.00474 0.00158 -0.00968 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 0.32202 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 0.87224 17 3PX 0.00000 0.66393 18 3PY 0.00000 0.00000 0.33161 19 3PZ 0.00000 0.00000 0.00000 0.64070 20 4PX 0.00000 0.42417 0.00000 0.00000 0.51843 21 4PY 0.00000 0.00000 0.15398 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39736 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00064 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 -0.00411 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00049 0.00000 -0.00056 29 4PY -0.00391 -0.00364 -0.00694 0.00000 -0.01090 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00064 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 -0.00411 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00049 0.00000 -0.00056 37 4PY -0.00391 -0.00364 -0.00694 0.00000 -0.01090 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14865 22 4PZ 0.00000 0.47532 23 3 I 1S 0.00007 0.00000 0.32202 24 2S 0.00059 0.00000 0.42731 0.87224 25 3PX -0.00095 0.00000 0.00000 0.00000 0.41469 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 -0.00001 0.00000 0.00000 0.00000 0.22153 29 4PY -0.01481 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 0.00059 0.00000 0.00000 0.00011 -0.00043 33 3PX -0.00095 0.00000 -0.00002 -0.00043 -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 -0.00001 0.00000 -0.00057 -0.00221 -0.01161 37 4PY -0.01481 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 0.58085 27 3PZ 0.00000 0.64070 28 4PX 0.00000 0.00000 0.24109 29 4PY 0.35663 0.00000 0.00000 0.42598 30 4PZ 0.00000 0.39736 0.00000 0.00000 0.47532 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00221 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01161 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 -0.02739 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 0.32202 32 2S 0.42731 0.87224 33 3PX 0.00000 0.00000 0.41469 34 3PY 0.00000 0.00000 0.00000 0.58085 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64070 36 4PX 0.00000 0.00000 0.22153 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35663 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39736 36 37 38 36 4PX 0.24109 37 4PY 0.00000 0.42598 38 4PZ 0.00000 0.00000 0.47532 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88680 3 2PX 0.61770 4 2PY 0.61770 5 2PZ 0.78624 6 3S 1.10138 7 3PX 0.54145 8 3PY 0.54145 9 3PZ 0.65103 10 4D 0 0.00177 11 4D+1 0.00516 12 4D-1 0.00516 13 4D+2 0.00539 14 4D-2 0.00539 15 2 I 1S 0.73787 16 2S 1.23567 17 3PX 1.08058 18 3PY 0.59416 19 3PZ 1.04353 20 4PX 0.90044 21 4PY 0.29935 22 4PZ 0.85357 23 3 I 1S 0.73787 24 2S 1.23567 25 3PX 0.71577 26 3PY 0.95898 27 3PZ 1.04353 28 4PX 0.44962 29 4PY 0.75017 30 4PZ 0.85357 31 4 I 1S 0.73787 32 2S 1.23567 33 3PX 0.71577 34 3PY 0.95898 35 3PZ 1.04353 36 4PX 0.44962 37 4PY 0.75017 38 4PZ 0.85357 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535619 0.076281 0.076281 0.076281 2 I 0.076281 6.778541 -0.054821 -0.054821 3 I 0.076281 -0.054821 6.778541 -0.054821 4 I 0.076281 -0.054821 -0.054821 6.778541 Mulliken charges: 1 1 N -0.764463 2 I 0.254821 3 I 0.254821 4 I 0.254821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764463 2 I 0.254821 3 I 0.254821 4 I 0.254821 APT charges: 1 1 N 0.635791 2 I -0.211972 3 I -0.211941 4 I -0.211941 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.635791 2 I -0.211972 3 I -0.211941 4 I -0.211941 Electronic spatial extent (au): = 476.1951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3123 Tot= 1.3123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5849 YY= -61.5849 ZZ= -68.4366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2839 YY= 2.2839 ZZ= -4.5678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0026 ZZZ= -7.7940 XYY= 0.0000 XXY= -17.0026 XXZ= -7.7628 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4365 YYYY= -804.4365 ZZZZ= -131.6833 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0538 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1455 XXZZ= -171.4525 YYZZ= -171.4525 XXYZ= 10.0538 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725845939130D+01 E-N=-3.074424180916D+02 KE= 6.374384851670D+01 Symmetry A' KE= 5.774094090181D+01 Symmetry A" KE= 6.002907614892D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470923 22.065446 2 (A1)--O -0.877765 1.502420 3 (E)--O -0.700755 0.419938 4 (E)--O -0.700755 0.419938 5 (A1)--O -0.635134 0.893048 6 (E)--O -0.422767 0.988509 7 (E)--O -0.422767 0.988509 8 (A1)--O -0.375784 0.986308 9 (E)--O -0.302388 0.505202 10 (E)--O -0.302388 0.505202 11 (E)--O -0.280926 0.532810 12 (E)--O -0.280926 0.532810 13 (A2)--O -0.267678 0.554995 14 (A1)--O -0.257841 0.976790 15 (A1)--V -0.168994 1.206191 16 (E)--V -0.090718 1.376630 17 (E)--V -0.090718 1.376630 18 (A1)--V 0.341230 0.849790 19 (E)--V 0.346626 0.935602 20 (E)--V 0.346626 0.935602 21 (E)--V 0.365225 0.855481 22 (E)--V 0.365225 0.855481 23 (A1)--V 0.369209 0.972173 24 (E)--V 0.403415 0.867187 25 (E)--V 0.403415 0.867187 26 (A2)--V 0.445667 0.886841 27 (A1)--V 0.690216 2.727179 28 (E)--V 0.780217 2.860999 29 (E)--V 0.780217 2.860999 30 (A1)--V 0.994563 3.098154 31 (E)--V 1.629798 2.816447 32 (E)--V 1.629798 2.816447 33 (A1)--V 1.676514 2.862763 34 (E)--V 1.705535 2.961545 35 (E)--V 1.705535 2.961545 36 (A1)--V 8.591755 2.420617 37 (E)--V 10.080718 2.657249 38 (E)--V 10.080718 2.657249 Total kinetic energy from orbitals= 6.374384851670D+01 Exact polarizability: 96.283 0.000 96.284 0.000 -0.001 13.163 Approx polarizability: 154.554 0.000 154.554 0.000 0.000 26.575 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NI3 frequency and MOs Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38230 2 N 1 S Val( 2S) 1.86226 -0.81128 3 N 1 S Ryd( 3S) 0.00132 1.02250 4 N 1 px Val( 2p) 1.24615 -0.31500 5 N 1 px Ryd( 3p) 0.00087 0.80450 6 N 1 py Val( 2p) 1.24615 -0.31500 7 N 1 py Ryd( 3p) 0.00087 0.80450 8 N 1 pz Val( 2p) 1.47472 -0.30508 9 N 1 pz Ryd( 3p) 0.00064 0.67037 10 N 1 dxy Ryd( 3d) 0.00102 1.65391 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 1.65391 14 N 1 dz2 Ryd( 3d) 0.00135 1.65923 15 I 2 S Val( 5S) 1.94409 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44944 17 I 2 px Val( 5p) 1.98223 -0.29147 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89783 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45042 21 I 2 pz Val( 5p) 1.89133 -0.28440 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 9.44944 25 I 3 px Val( 5p) 1.16893 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44102 27 I 3 py Val( 5p) 1.71113 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42222 29 I 3 pz Val( 5p) 1.89133 -0.28440 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 9.44944 33 I 4 px Val( 5p) 1.16893 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44102 35 I 4 py Val( 5p) 1.71113 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42222 37 I 4 pz Val( 5p) 1.89133 -0.28440 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 -0.84007 1.99995 5.82928 0.01084 7.84007 I 2 0.28002 46.00000 6.71547 0.00450 52.71998 I 3 0.28002 46.00000 6.71547 0.00450 52.71998 I 4 0.28002 46.00000 6.71547 0.00450 52.71998 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02435 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 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) 1.90 165.80477 0.19523 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 25.80482 ( 99.249% of 26) ================== ============================ Total Lewis 165.80477 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18581 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19523 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) 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 -0.0304 -0.0173 0.0053 ( 37.17%) 0.6096* I 2 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9466 0.0536 0.2437 -0.0220 2. (1.99850) 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 -0.0011 0.5142 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6096* I 3 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 -0.8198 0.0464 -0.4733 0.0268 -0.2437 0.0220 3. (1.99850) 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 0.0011 -0.5142 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6096* I 4 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 -0.8198 0.0464 0.4733 -0.0268 0.2437 -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( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0923 -0.0077 -0.3977 -0.0009 7. (1.98250) 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. (1.95468) LP ( 3) I 2 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.0000 0.0000 0.3034 0.0045 0.8843 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0799 0.0066 -0.0461 0.0038 -0.3977 -0.0009 10. (1.98250) 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. (1.95468) LP ( 3) I 3 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 -0.2628 -0.0039 -0.1517 -0.0022 0.8843 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0799 -0.0066 -0.0461 0.0038 -0.3977 -0.0009 13. (1.98250) 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. (1.95468) LP ( 3) I 4 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.2628 0.0039 -0.1517 -0.0022 0.8843 0.0089 15. (0.00135) RY*( 1) N 1 s( 76.43%)p 0.05( 3.81%)d 0.26( 19.77%) 0.0000 -0.0083 0.8742 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1949 0.0000 0.0000 0.0000 0.0000 -0.4446 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 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( 71.93%)d 0.39( 28.07%) 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( 20.27%)d 3.93( 79.73%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7335 -0.5092 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.27%)d 3.93( 79.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5092 0.7335 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.04%)p31.62( 96.19%)d 0.25( 0.77%) 0.0000 -0.0112 0.1741 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0876 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 0.4255 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 0.4255 0.8598 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.53%)p 0.00( 0.06%)d 3.87( 79.41%) 24. (0.00070) RY*( 1) I 2 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 0.0000 0.0000 0.0573 0.8733 -0.0178 -0.3895 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( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 0.0000 0.0000 -0.0017 0.2545 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.72%)p 0.34( 25.28%) 28. (0.00070) RY*( 1) I 3 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 -0.0496 -0.7563 -0.0286 -0.4366 -0.0178 -0.3895 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( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 0.0015 -0.2204 0.0009 -0.1272 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.72%)p 0.34( 25.28%) 32. (0.00070) RY*( 1) I 4 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 0.0496 0.7563 -0.0286 -0.4366 -0.0178 -0.3895 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( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 -0.0015 0.2204 0.0009 -0.1272 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.72%)p 0.34( 25.28%) 36. (0.06194) BD*( 1) N 1 - I 2 ( 37.17%) 0.6096* 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 0.0304 0.0173 -0.0053 ( 62.83%) -0.7927* I 2 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9466 -0.0536 -0.2437 0.0220 37. (0.06194) BD*( 1) N 1 - I 3 ( 37.17%) 0.6096* 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 0.0011 -0.5142 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7927* I 3 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.8198 -0.0464 0.4733 -0.0268 0.2437 -0.0220 38. (0.06194) BD*( 1) N 1 - I 4 ( 37.17%) 0.6096* 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 -0.0011 0.5142 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7927* I 4 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.8198 -0.0464 -0.4733 0.0268 -0.2437 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 4.1 2. BD ( 1) N 1 - I 3 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.1 3. BD ( 1) N 1 - I 4 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.1 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 1.99850 -0.49970 2. BD ( 1) N 1 - I 3 1.99850 -0.49970 3. BD ( 1) N 1 - I 4 1.99850 -0.49970 4. CR ( 1) N 1 1.99995 -14.38221 5. LP ( 1) N 1 1.99889 -0.67870 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98250 -0.29157 37(v),38(v) 8. LP ( 3) I 2 1.95468 -0.33442 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98250 -0.29157 36(v),38(v) 11. LP ( 3) I 3 1.95468 -0.33442 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98250 -0.29157 36(v),37(v) 14. LP ( 3) I 4 1.95468 -0.33442 36(v),37(v) 15. RY*( 1) N 1 0.00135 1.09079 16. RY*( 2) N 1 0.00104 0.98224 17. RY*( 3) N 1 0.00104 0.98224 18. RY*( 4) N 1 0.00037 1.48629 19. RY*( 5) N 1 0.00037 1.48629 20. RY*( 6) N 1 0.00031 0.68873 21. RY*( 7) N 1 0.00022 1.64425 22. RY*( 8) N 1 0.00022 1.64425 23. RY*( 9) N 1 0.00000 1.57250 24. RY*( 1) I 2 0.00070 1.52923 25. RY*( 2) I 2 0.00052 0.41292 26. RY*( 3) I 2 0.00027 1.98850 27. RY*( 4) I 2 0.00001 6.75796 28. RY*( 1) I 3 0.00070 1.52923 29. RY*( 2) I 3 0.00052 0.41292 30. RY*( 3) I 3 0.00027 1.98850 31. RY*( 4) I 3 0.00001 6.75796 32. RY*( 1) I 4 0.00070 1.52923 33. RY*( 2) I 4 0.00052 0.41292 34. RY*( 3) I 4 0.00027 1.98850 35. RY*( 4) I 4 0.00001 6.75796 36. BD*( 1) N 1 - I 2 0.06194 -0.09536 37. BD*( 1) N 1 - I 3 0.06194 -0.09536 38. BD*( 1) N 1 - I 4 0.06194 -0.09536 ------------------------------- Total Lewis 165.80477 ( 99.8824%) Valence non-Lewis 0.18581 ( 0.1119%) Rydberg non-Lewis 0.00942 ( 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 --- -12.7232 -12.7172 -6.4215 -0.0039 0.0189 0.0620 Low frequencies --- 101.0767 101.0775 147.4581 Diagonal vibrational polarizability: 12.5075749 12.5103341 1.3332638 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 -- 101.0767 101.0774 147.4581 Red. masses -- 115.8378 115.8384 103.1236 Frc consts -- 0.6973 0.6973 1.3211 IR Inten -- 1.0168 1.0162 0.8952 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 -- 356.5822 466.5880 466.5880 Red. masses -- 14.8496 14.7175 14.7175 Frc consts -- 1.1125 1.8878 1.8878 IR Inten -- 1.0646 79.5157 79.5505 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 -- 2951.215412951.215415858.10543 X -0.64018 0.76822 0.00000 Y 0.76822 0.64018 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) 0.02935 0.02935 0.01479 Rotational constants (GHZ): 0.61152 0.61152 0.30808 Zero-point vibrational energy 9805.6 (Joules/Mol) 2.34360 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.43 145.43 212.16 513.04 671.32 (Kelvin) 671.32 Zero-point correction= 0.003735 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030445 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839034 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.203 Vibration 1 0.604 1.948 3.433 Vibration 2 0.604 1.948 3.433 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.137 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.100875D+15 14.003785 32.244908 Total V=0 0.526808D+16 15.721652 36.200443 Vib (Bot) 0.383988D+00 -0.415682 -0.957144 Vib (Bot) 1 0.202999D+01 0.307494 0.708032 Vib (Bot) 2 0.202998D+01 0.307491 0.708024 Vib (Bot) 3 0.137610D+01 0.138649 0.319250 Vib (Bot) 4 0.515187D+00 -0.288035 -0.663226 Vib (Bot) 5 0.362543D+00 -0.440640 -1.014612 Vib (Bot) 6 0.362543D+00 -0.440640 -1.014612 Vib (V=0) 0.200533D+02 1.302185 2.998391 Vib (V=0) 1 0.259066D+01 0.413411 0.951913 Vib (V=0) 2 0.259065D+01 0.413408 0.951908 Vib (V=0) 3 0.196412D+01 0.293167 0.675043 Vib (V=0) 4 0.121793D+01 0.085621 0.197149 Vib (V=0) 5 0.111761D+01 0.048289 0.111189 Vib (V=0) 6 0.111761D+01 0.048289 0.111189 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852324D+06 5.930605 13.655722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000043157 2 53 0.000000000 0.000095928 0.000014386 3 53 -0.000083076 -0.000047964 0.000014386 4 53 0.000083076 -0.000047964 0.000014386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095928 RMS 0.000050075 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 0.10911 Y1 0.00000 0.10911 Z1 0.00000 0.00001 0.06339 X2 -0.01570 0.00000 0.00000 0.01875 Y2 0.00000 -0.05704 0.01617 0.00000 0.08617 Z2 0.00000 0.02407 -0.02113 0.00000 -0.01800 X3 -0.04670 -0.01790 -0.01401 -0.00152 -0.01079 Y3 -0.01790 -0.02604 -0.00809 -0.01181 -0.01457 Z3 -0.02085 -0.01204 -0.02113 0.00298 0.00091 X4 -0.04670 0.01790 0.01401 -0.00152 0.01079 Y4 0.01790 -0.02604 -0.00809 0.01181 -0.01457 Z4 0.02085 -0.01204 -0.02113 -0.00298 0.00091 Z2 X3 Y3 Z3 X4 Z2 0.01183 X3 0.00070 0.06932 Y3 -0.00304 0.02920 0.03560 Z3 0.00465 0.01559 0.00900 0.01183 X4 -0.00070 -0.02110 0.00051 0.00228 0.06932 Y4 -0.00304 -0.00051 0.00500 0.00212 -0.02920 Z4 0.00465 -0.00228 0.00212 0.00465 -0.01559 Y4 Z4 Y4 0.03560 Z4 0.00900 0.01183 ITU= 0 Eigenvalues --- 0.04479 0.04480 0.06522 0.13873 0.17001 Eigenvalues --- 0.17001 Angle between quadratic step and forces= 19.19 degrees. ClnCor: largest displacement from symmetrization is 6.52D-08 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22697 -0.00004 0.00000 -0.00108 -0.00108 1.22588 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92271 0.00010 0.00000 0.00100 0.00100 3.92371 Z2 -0.05402 0.00001 0.00000 0.00036 0.00036 -0.05366 X3 -3.39717 -0.00008 0.00000 -0.00087 -0.00087 -3.39803 Y3 -1.96136 -0.00005 0.00000 -0.00050 -0.00050 -1.96186 Z3 -0.05402 0.00001 0.00000 0.00036 0.00036 -0.05366 X4 3.39717 0.00008 0.00000 0.00087 0.00087 3.39803 Y4 -1.96136 -0.00005 0.00000 -0.00050 -0.00050 -1.96186 Z4 -0.05402 0.00001 0.00000 0.00036 0.00036 -0.05366 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-1.749281D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-034|Freq|RB3LYP|Gen|I3N1|SSN3617|16-May -2019|0||# freq rb3lyp/gen pop=(nbo,full) geom=connectivity gfinput ps eudo=read||NI3 frequency and MOs||0,1|N,0.,0.,0.649282|I,0.0000000967, 2.07581,-0.028585|I,-1.7977042418,-1.0379049162,-0.028585|I,1.79770414 51,-1.0379050838,-0.028585||Version=EM64W-G09RevD.01|State=1-A1|HF=-88 .8085884|RMSD=3.147e-010|RMSF=5.008e-005|ZeroPoint=0.0037348|Thermal=0 .0095343|Dipole=0.,0.,-0.5162829|DipoleDeriv=1.0229735,0.,0.,0.,1.0232 11,-0.0000346,0.,-0.0002052,-0.1388126,0.0742858,0.,0.,0.,-0.7564402,0 .1571423,0.,0.3102533,0.0462375,-0.5486942,-0.3596793,-0.1360778,-0.35 97533,-0.1333905,-0.0785625,-0.2686467,-0.1550753,0.0462625,-0.5486941 ,0.3596794,0.1360778,0.3597533,-0.1333906,-0.0785625,0.2686467,-0.1550 753,0.0462625|Polar=96.2834307,0.,96.2841853,0.,-0.0014082,13.1626952| PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10911498,0.,0.10911499,0.,0.00000 724,0.06339305,-0.01570140,0.,0.,0.01874538,0.,-0.05703670,0.01617134, 0.,0.08617358,0.,0.02407419,-0.02112656,0.,-0.01799780,0.01183197,-0.0 4670483,-0.01789760,-0.01400568,-0.00152014,-0.01078891,0.00069949,0.0 6931653,-0.01789645,-0.02603718,-0.00808748,-0.01181462,-0.01457029,-0 .00303778,0.02919727,0.03560242,-0.02084889,-0.01203890,-0.02112990,0. 00298054,0.00091311,0.00464730,0.01558655,0.00899890,0.01183197,-0.046 70483,0.01789760,0.01400568,-0.00152014,0.01078891,-0.00069949,-0.0210 9537,0.00051286,0.00228105,0.06931652,0.01789645,-0.02603719,-0.008087 48,0.01181462,-0.01457029,-0.00303778,-0.00051286,0.00500494,0.0021246 7,-0.02919727,0.03560243,0.02084889,-0.01203891,-0.02112990,-0.0029805 4,0.00091311,0.00464730,-0.00228105,0.00212467,0.00464730,-0.01558655, 0.00899890,0.01183197||0.,0.,0.00004316,0.,-0.00009593,-0.00001439,0.0 0008308,0.00004796,-0.00001439,-0.00008308,0.00004796,-0.00001439|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 19:47:05 2019.