Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10072. 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 ****************************************** %chk=H:\3rdyearlab\ni3\chk.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=read pop=(NBO,full) --------------------------------------------------------------------- 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 and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64822 I 0. 2.0761 -0.02854 I -1.79796 -1.03805 -0.02854 I 1.79796 -1.03805 -0.02854 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 0.648220 2 53 0 0.000000 2.076100 -0.028538 3 53 0 -1.797955 -1.038050 -0.028538 4 53 0 1.797955 -1.038050 -0.028538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183619 0.000000 3 I 2.183619 3.595911 0.000000 4 I 2.183619 3.595911 3.595911 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 0.648220 2 53 0 0.000000 2.076100 -0.028538 3 53 0 -1.797955 -1.038050 -0.028538 4 53 0 1.797955 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113702 0.6113702 0.3079899 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 57.2565512051 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) = -88.8085885064 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 0.88751511D-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 8.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.34D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.36D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.53D-10 8.27D-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= 2.95D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 1 1 N 1S 0.99528 -0.18760 0.00000 0.00000 -0.11264 2 2S 0.02898 0.38285 0.00000 0.00000 0.24385 3 2PX 0.00000 0.00000 -0.13189 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13189 0.00000 5 2PZ -0.00177 -0.07464 0.00000 0.00000 0.00050 6 3S -0.01255 0.48005 0.00000 0.00000 0.36329 7 3PX 0.00000 0.00000 -0.07837 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07837 0.00000 9 3PZ 0.00176 -0.07218 0.00000 0.00000 -0.01436 10 4D 0 0.00015 -0.00961 0.00000 0.00000 -0.00323 11 4D+1 0.00000 0.00000 0.01238 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.01238 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 0.09226 0.00000 0.31436 -0.21107 16 2S 0.00122 0.12301 0.00000 0.49980 -0.35873 17 3PX 0.00000 0.00000 -0.01548 0.00000 0.00000 18 3PY -0.00057 -0.06095 0.00000 -0.03314 -0.04814 19 3PZ 0.00010 0.01389 0.00000 0.00981 0.02232 20 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000 21 4PY -0.00109 0.00310 0.00000 -0.01107 -0.00986 22 4PZ 0.00033 0.00126 0.00000 -0.00423 0.00883 23 3 I 1S 0.00010 0.09226 0.27225 -0.15718 -0.21107 24 2S 0.00122 0.12301 0.43284 -0.24990 -0.35873 25 3PX 0.00049 0.05278 0.02098 -0.02105 0.04169 26 3PY 0.00029 0.03047 0.02105 0.00332 0.02407 27 3PZ 0.00010 0.01389 0.00850 -0.00491 0.02232 28 4PX 0.00094 -0.00269 0.00821 -0.00494 0.00854 29 4PY 0.00055 -0.00155 0.00494 -0.00251 0.00493 30 4PZ 0.00033 0.00126 -0.00367 0.00212 0.00883 31 4 I 1S 0.00010 0.09226 -0.27225 -0.15718 -0.21107 32 2S 0.00122 0.12301 -0.43284 -0.24990 -0.35873 33 3PX -0.00049 -0.05278 0.02098 0.02105 -0.04169 34 3PY 0.00029 0.03047 -0.02105 0.00332 0.02407 35 3PZ 0.00010 0.01389 -0.00850 -0.00491 0.02232 36 4PX -0.00094 0.00269 0.00821 0.00494 -0.00854 37 4PY 0.00055 -0.00155 -0.00494 -0.00251 0.00493 38 4PZ 0.00033 0.00126 0.00367 0.00212 0.00883 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 1 1 N 1S 0.00000 0.00000 -0.04098 0.00000 0.00000 2 2S 0.00000 0.00000 0.10894 0.00000 0.00000 3 2PX 0.41177 0.00000 0.00000 -0.09221 0.00000 4 2PY 0.00000 0.41177 0.00000 0.00000 -0.09221 5 2PZ 0.00000 0.00000 0.40696 0.00000 0.00000 6 3S 0.00000 0.00000 0.12531 0.00000 0.00000 7 3PX 0.32405 0.00000 0.00000 -0.06062 0.00000 8 3PY 0.00000 0.32405 0.00000 0.00000 -0.06062 9 3PZ 0.00000 0.00000 0.32571 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.02355 0.00000 0.00000 11 4D+1 -0.02422 0.00000 0.00000 -0.00184 0.00000 12 4D-1 0.00000 -0.02422 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 -0.09258 0.01955 0.00000 -0.00583 16 2S 0.00000 -0.19958 0.04746 0.00000 -0.00783 17 3PX 0.11485 0.00000 0.00000 0.38435 0.00000 18 3PY 0.00000 -0.27960 0.13767 0.00000 0.03751 19 3PZ 0.00000 0.11355 0.15695 0.00000 -0.25126 20 4PX 0.07181 0.00000 0.00000 0.34134 0.00000 21 4PY 0.00000 -0.14644 0.09884 0.00000 0.01047 22 4PZ 0.00000 0.05020 0.13000 0.00000 -0.20828 23 3 I 1S 0.08017 0.04629 0.01955 0.00505 0.00291 24 2S 0.17284 0.09979 0.04746 0.00678 0.00391 25 3PX -0.18099 -0.17080 -0.11922 0.12422 -0.15019 26 3PY -0.17080 0.01624 -0.06883 -0.15019 0.29764 27 3PZ -0.09833 -0.05677 0.15695 0.21759 0.12563 28 4PX -0.09187 -0.09450 -0.08560 0.09318 -0.14327 29 4PY -0.09450 0.01725 -0.04942 -0.14327 0.25862 30 4PZ -0.04348 -0.02510 0.13000 0.18037 0.10414 31 4 I 1S -0.08017 0.04629 0.01955 -0.00505 0.00291 32 2S -0.17284 0.09979 0.04746 -0.00678 0.00391 33 3PX -0.18099 0.17080 0.11922 0.12422 0.15019 34 3PY 0.17080 0.01624 -0.06883 0.15019 0.29764 35 3PZ 0.09833 -0.05677 0.15695 -0.21759 0.12563 36 4PX -0.09187 0.09450 0.08560 0.09318 0.14327 37 4PY 0.09450 0.01725 -0.04942 0.14327 0.25862 38 4PZ 0.04348 -0.02510 0.13000 -0.18037 0.10414 11 12 13 14 15 (E)--O (E)--O (A2)--O (A1)--O (A1)--V Eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 -0.16901 1 1 N 1S 0.00000 0.00000 0.00000 -0.06024 -0.07339 2 2S 0.00000 0.00000 0.00000 0.14209 0.13923 3 2PX 0.05503 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05503 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.30802 -0.38281 6 3S 0.00000 0.00000 0.00000 0.28409 0.52648 7 3PX 0.03475 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03475 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25577 -0.36533 10 4D 0 0.00000 0.00000 0.00000 -0.00437 0.01578 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 -0.00747 0.00000 -0.00868 -0.03135 16 2S 0.00000 -0.01645 0.00000 -0.00874 -0.07404 17 3PX -0.21462 0.00000 0.35319 0.00000 0.00000 18 3PY 0.00000 0.22831 0.00000 0.08921 0.27052 19 3PZ 0.00000 0.36775 0.00000 -0.28934 0.00001 20 4PX -0.19770 0.00000 0.31375 0.00000 0.00000 21 4PY 0.00000 0.19599 0.00000 0.06548 0.32851 22 4PZ 0.00000 0.32797 0.00000 -0.25934 -0.02125 23 3 I 1S -0.00647 0.00374 0.00000 -0.00868 -0.03135 24 2S -0.01425 0.00823 0.00000 -0.00874 -0.07404 25 3PX -0.22489 0.00593 -0.17660 -0.07726 -0.23427 26 3PY -0.00593 0.21804 0.30587 -0.04461 -0.13526 27 3PZ 0.31848 -0.18388 0.00000 -0.28934 0.00001 28 4PX -0.19642 -0.00074 -0.15688 -0.05671 -0.28450 29 4PY 0.00074 0.19727 0.27172 -0.03274 -0.16425 30 4PZ 0.28403 -0.16399 0.00000 -0.25934 -0.02125 31 4 I 1S 0.00647 0.00374 0.00000 -0.00868 -0.03135 32 2S 0.01425 0.00823 0.00000 -0.00874 -0.07404 33 3PX -0.22489 -0.00593 -0.17660 0.07726 0.23427 34 3PY 0.00593 0.21804 -0.30587 -0.04461 -0.13526 35 3PZ -0.31848 -0.18388 0.00000 -0.28934 0.00001 36 4PX -0.19642 0.00074 -0.15688 0.05671 0.28450 37 4PY -0.00074 0.19727 -0.27172 -0.03274 -0.16425 38 4PZ -0.28403 -0.16399 0.00000 -0.25934 -0.02125 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.09067 -0.09067 0.34122 0.34666 0.34666 1 1 N 1S 0.00000 0.00000 -0.00646 0.00000 0.00000 2 2S 0.00000 0.00000 0.00985 0.00000 0.00000 3 2PX 0.48951 0.00000 0.00000 -0.22055 0.00000 4 2PY 0.00000 0.48951 0.00000 0.00000 -0.22055 5 2PZ 0.00000 0.00000 0.10055 0.00000 0.00000 6 3S 0.00000 0.00000 0.14477 0.00000 0.00000 7 3PX 0.59911 0.00000 0.00000 0.37264 0.00000 8 3PY 0.00000 0.59911 0.00000 0.00000 0.37264 9 3PZ 0.00000 0.00000 0.10304 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.01379 0.00000 0.00000 11 4D+1 -0.01275 0.00000 0.00000 -0.03102 0.00000 12 4D-1 0.00000 -0.01275 0.00000 0.00000 -0.03102 13 4D+2 0.00000 0.00803 0.00000 0.00000 -0.05430 14 4D-2 0.00803 0.00000 0.00000 -0.05430 0.00000 15 2 I 1S 0.00000 -0.09762 -0.01045 0.00000 -0.07430 16 2S 0.00000 -0.26134 -0.01822 0.00000 -0.20716 17 3PX -0.04550 0.00000 0.00000 -0.01710 0.00000 18 3PY 0.00000 0.32280 0.10898 0.00000 -1.01209 19 3PZ 0.00000 -0.12945 0.74290 0.00000 0.34577 20 4PX -0.05262 0.00000 0.00000 0.12773 0.00000 21 4PY 0.00000 0.56237 -0.06903 0.00000 1.40213 22 4PZ 0.00000 -0.20970 -0.72719 0.00000 -0.42665 23 3 I 1S 0.08454 0.04881 -0.01045 0.06435 0.03715 24 2S 0.22632 0.13067 -0.01822 0.17941 0.10358 25 3PX 0.23073 0.15948 -0.09438 -0.76334 -0.43084 26 3PY 0.15948 0.04658 -0.05449 -0.43084 -0.26585 27 3PZ 0.11211 0.06473 0.74290 -0.29944 -0.17288 28 4PX 0.40862 0.26630 0.05978 1.08353 0.55183 29 4PY 0.26630 0.10113 0.03452 0.55183 0.44633 30 4PZ 0.18161 0.10485 -0.72719 0.36949 0.21332 31 4 I 1S -0.08454 0.04881 -0.01045 -0.06435 0.03715 32 2S -0.22632 0.13067 -0.01822 -0.17941 0.10358 33 3PX 0.23073 -0.15948 0.09438 -0.76334 0.43084 34 3PY -0.15948 0.04658 -0.05449 0.43084 -0.26585 35 3PZ -0.11211 0.06473 0.74290 0.29944 -0.17288 36 4PX 0.40862 -0.26630 -0.05978 1.08353 -0.55183 37 4PY -0.26630 0.10113 0.03452 -0.55183 0.44633 38 4PZ -0.18161 0.10485 -0.72719 -0.36949 0.21332 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.36521 0.36521 0.36914 0.40342 0.40342 1 1 N 1S 0.00000 0.00000 0.00166 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21798 0.00000 0.00000 3 2PX 0.00000 -0.01690 0.00000 0.01647 0.00000 4 2PY 0.01690 0.00000 0.00000 0.00000 -0.01647 5 2PZ 0.00000 0.00000 0.18594 0.00000 0.00000 6 3S 0.00000 0.00000 0.88454 0.00000 0.00000 7 3PX 0.00000 0.12110 0.00000 0.01405 0.00000 8 3PY -0.12110 0.00000 0.00000 0.00000 -0.01405 9 3PZ 0.00000 0.00000 -0.21095 0.00000 0.00000 10 4D 0 0.00000 0.00000 -0.04779 0.00000 0.00000 11 4D+1 0.00000 -0.00742 0.00000 0.00077 0.00000 12 4D-1 0.00742 0.00000 0.00000 0.00000 -0.00077 13 4D+2 -0.00037 0.00000 0.00000 0.00000 0.00344 14 4D-2 0.00000 0.00037 0.00000 -0.00344 0.00000 15 2 I 1S -0.03178 0.00000 -0.00391 0.00000 -0.01332 16 2S -0.05375 0.00000 -0.01403 0.00000 -0.02675 17 3PX 0.00000 1.08381 0.00000 -0.07662 0.00000 18 3PY -0.03997 0.00000 -0.74266 0.00000 -0.37615 19 3PZ -0.07355 0.00000 0.09771 0.00000 -1.04927 20 4PX 0.00000 -1.06766 0.00000 0.02099 0.00000 21 4PY 0.13142 0.00000 0.82203 0.00000 0.44746 22 4PZ 0.10359 0.00000 -0.16011 0.00000 1.13360 23 3 I 1S 0.01589 -0.02752 -0.00391 -0.01154 0.00666 24 2S 0.02687 -0.04655 -0.01403 -0.02316 0.01337 25 3PX 0.45199 0.30093 0.64316 0.26296 -0.19605 26 3PY -0.82285 -0.45199 0.37133 0.19605 -0.03658 27 3PZ 0.03677 -0.06369 0.09771 -0.90870 0.52464 28 4PX -0.40540 -0.36548 -0.71189 -0.33035 0.20285 29 4PY 0.83360 0.40540 -0.41101 -0.20285 0.09612 30 4PZ -0.05179 0.08971 -0.16011 0.98172 -0.56680 31 4 I 1S 0.01589 0.02752 -0.00391 0.01154 0.00666 32 2S 0.02687 0.04655 -0.01403 0.02316 0.01337 33 3PX -0.45199 0.30093 -0.64316 0.26296 0.19605 34 3PY -0.82285 0.45199 0.37133 -0.19605 -0.03658 35 3PZ 0.03677 0.06369 0.09771 0.90870 0.52464 36 4PX 0.40540 -0.36548 0.71189 -0.33035 -0.20285 37 4PY 0.83360 -0.40540 -0.41101 0.20285 0.09612 38 4PZ -0.05179 -0.08971 -0.16011 -0.98172 -0.56680 26 27 28 29 30 (A2)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.44568 0.69020 0.78032 0.78032 0.99455 1 1 N 1S 0.00000 0.01936 0.00000 0.00000 0.06054 2 2S 0.00000 -0.19066 0.00000 0.00000 -1.72433 3 2PX 0.00000 0.00000 -0.99985 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.99985 0.00000 5 2PZ 0.00000 -0.97022 0.00000 0.00000 0.15737 6 3S 0.00000 0.21552 0.00000 0.00000 2.16276 7 3PX 0.00000 0.00000 1.48811 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.48811 0.00000 9 3PZ 0.00000 1.18545 0.00000 0.00000 -0.34072 10 4D 0 0.00000 -0.01660 0.00000 0.00000 0.07806 11 4D+1 0.00000 0.00000 0.05364 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.05364 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.08626 0.00000 14 4D-2 0.00000 0.00000 0.08626 0.00000 0.00000 15 2 I 1S 0.00000 0.00873 0.00000 -0.08049 -0.08417 16 2S 0.00000 0.07102 0.00000 -0.33338 -0.20910 17 3PX -0.82186 0.00000 -0.03981 0.00000 0.00000 18 3PY 0.00000 -0.18666 0.00000 0.37816 0.22720 19 3PZ 0.00000 0.10143 0.00000 -0.09890 -0.04000 20 4PX 1.01980 0.00000 -0.16409 0.00000 0.00000 21 4PY 0.00000 0.06795 0.00000 0.04411 0.16756 22 4PZ 0.00000 -0.24455 0.00000 -0.12472 -0.05608 23 3 I 1S 0.00000 0.00873 0.06971 0.04024 -0.08417 24 2S 0.00000 0.07102 0.28872 0.16669 -0.20910 25 3PX 0.41093 0.16165 0.27367 0.18099 -0.19676 26 3PY -0.71175 0.09333 0.18099 0.06469 -0.11360 27 3PZ 0.00000 0.10143 0.08565 0.04945 -0.04000 28 4PX -0.50990 -0.05885 -0.00794 0.09015 -0.14511 29 4PY 0.88317 -0.03398 0.09015 -0.11204 -0.08378 30 4PZ 0.00000 -0.24455 0.10801 0.06236 -0.05608 31 4 I 1S 0.00000 0.00873 -0.06971 0.04024 -0.08417 32 2S 0.00000 0.07102 -0.28872 0.16669 -0.20910 33 3PX 0.41093 -0.16165 0.27367 -0.18099 0.19676 34 3PY 0.71175 0.09333 -0.18099 0.06469 -0.11360 35 3PZ 0.00000 0.10143 -0.08565 0.04945 -0.04000 36 4PX -0.50990 0.05885 -0.00794 -0.09015 0.14511 37 4PY -0.88317 -0.03398 -0.09015 -0.11204 -0.08378 38 4PZ 0.00000 -0.24455 -0.10801 0.06236 -0.05608 31 32 33 34 35 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.62984 1.62984 1.67663 1.70554 1.70554 1 1 N 1S 0.00000 0.00000 -0.00423 0.00000 0.00000 2 2S 0.00000 0.00000 0.19592 0.00000 0.00000 3 2PX -0.00630 0.00000 0.00000 0.15481 0.00000 4 2PY 0.00000 -0.00630 0.00000 0.00000 0.15481 5 2PZ 0.00000 0.00000 -0.00845 0.00000 0.00000 6 3S 0.00000 0.00000 -0.22398 0.00000 0.00000 7 3PX 0.04771 0.00000 0.00000 -0.28356 0.00000 8 3PY 0.00000 0.04771 0.00000 0.00000 -0.28356 9 3PZ 0.00000 0.00000 0.07052 0.00000 0.00000 10 4D 0 0.00000 0.00000 1.00233 0.00000 0.00000 11 4D+1 0.74967 0.00000 0.00000 0.67066 0.00000 12 4D-1 0.00000 0.74967 0.00000 0.00000 0.67066 13 4D+2 0.00000 -0.66665 0.00000 0.00000 0.75971 14 4D-2 -0.66665 0.00000 0.00000 0.75971 0.00000 15 2 I 1S 0.00000 -0.00685 0.01685 0.00000 0.03082 16 2S 0.00000 -0.02058 0.05234 0.00000 0.11891 17 3PX 0.00606 0.00000 0.00000 0.01835 0.00000 18 3PY 0.00000 0.04342 -0.13451 0.00000 -0.28278 19 3PZ 0.00000 -0.00975 0.04296 0.00000 0.10089 20 4PX 0.03777 0.00000 0.00000 -0.00985 0.00000 21 4PY 0.00000 -0.02548 0.05197 0.00000 0.08216 22 4PZ 0.00000 -0.05671 0.00512 0.00000 -0.04547 23 3 I 1S 0.00593 0.00342 0.01685 -0.02670 -0.01541 24 2S 0.01783 0.01029 0.05234 -0.10298 -0.05945 25 3PX 0.03408 0.01618 0.11649 -0.20749 -0.13039 26 3PY 0.01618 0.01540 0.06725 -0.13039 -0.05693 27 3PZ 0.00844 0.00487 0.04296 -0.08737 -0.05045 28 4PX -0.00967 -0.02739 -0.04501 0.05915 0.03984 29 4PY -0.02739 0.02195 -0.02599 0.03984 0.01315 30 4PZ 0.04911 0.02835 0.00512 0.03938 0.02273 31 4 I 1S -0.00593 0.00342 0.01685 0.02670 -0.01541 32 2S -0.01783 0.01029 0.05234 0.10298 -0.05945 33 3PX 0.03408 -0.01618 -0.11649 -0.20749 0.13039 34 3PY -0.01618 0.01540 0.06725 0.13039 -0.05693 35 3PZ -0.00844 0.00487 0.04296 0.08737 -0.05045 36 4PX -0.00967 0.02739 0.04501 0.05915 -0.03984 37 4PY 0.02739 0.02195 -0.02599 -0.03984 0.01315 38 4PZ -0.04911 0.02835 0.00512 -0.03938 0.02273 36 37 38 (A1)--V (E)--V (E)--V Eigenvalues -- 8.59209 10.07991 10.07991 1 1 N 1S 0.01071 0.00000 0.00000 2 2S 0.18372 0.00000 0.00000 3 2PX 0.00000 -0.02265 0.00000 4 2PY 0.00000 0.00000 0.02265 5 2PZ 0.01331 0.00000 0.00000 6 3S -0.55482 0.00000 0.00000 7 3PX 0.00000 0.30941 0.00000 8 3PY 0.00000 0.00000 -0.30941 9 3PZ 0.04312 0.00000 0.00000 10 4D 0 -0.00344 0.00000 0.00000 11 4D+1 0.00000 0.00438 0.00000 12 4D-1 0.00000 0.00000 -0.00438 13 4D+2 0.00000 0.00000 0.00023 14 4D-2 0.00000 -0.00023 0.00000 15 2 I 1S -0.94519 0.00000 -1.40805 16 2S 0.94679 0.00000 1.55160 17 3PX 0.00000 -0.09742 0.00000 18 3PY -0.04099 0.00000 0.13454 19 3PZ -0.01693 0.00000 0.00405 20 4PX 0.00000 0.16809 0.00000 21 4PY -0.02971 0.00000 -0.44648 22 4PZ 0.06237 0.00000 0.05789 23 3 I 1S -0.94519 -1.21941 0.70402 24 2S 0.94679 1.34373 -0.77580 25 3PX 0.03550 -0.12526 0.01607 26 3PY 0.02050 -0.01607 0.10670 27 3PZ -0.01693 0.00351 -0.00203 28 4PX 0.02573 0.37689 -0.12055 29 4PY 0.01485 0.12055 -0.23769 30 4PZ 0.06237 0.05014 -0.02895 31 4 I 1S -0.94519 1.21941 0.70402 32 2S 0.94679 -1.34373 -0.77580 33 3PX -0.03550 -0.12526 -0.01607 34 3PY 0.02050 0.01607 0.10670 35 3PZ -0.01693 -0.00351 -0.00203 36 4PX -0.02573 0.37689 0.12055 37 4PY 0.01485 -0.12055 -0.23769 38 4PZ 0.06237 -0.05014 -0.02895 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08753 2 2S -0.16693 0.47787 3 2PX 0.00000 0.00000 0.39696 4 2PY 0.00000 0.00000 0.00000 0.39696 5 2PZ -0.04610 0.11919 0.00000 0.00000 0.53213 6 3S -0.33143 0.65206 0.00000 0.00000 0.20575 7 3PX 0.00000 0.00000 0.30254 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30254 0.00000 9 3PZ -0.02370 0.08149 0.00000 0.00000 0.43341 10 4D 0 0.00708 -0.01530 0.00000 0.00000 -0.02043 11 4D+1 0.00000 0.00000 -0.02420 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.02420 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 -0.00342 16 2S 0.03425 -0.07284 0.00000 -0.02927 0.01452 17 3PX 0.00000 0.00000 0.00416 0.00000 0.00000 18 3PY 0.01054 -0.01483 0.00000 -0.27105 0.17606 19 3PZ 0.01196 -0.02650 0.00000 0.10196 -0.05255 20 4PX 0.00000 0.00000 -0.02548 0.00000 0.00000 21 4PY -0.01710 0.03765 0.00000 -0.14701 0.12032 22 4PZ 0.01878 -0.04008 0.00000 0.04254 -0.05414 23 3 I 1S 0.01257 -0.03050 -0.00743 -0.00429 -0.00342 24 2S 0.03425 -0.07284 0.02535 0.01464 0.01452 25 3PX -0.00913 0.01284 -0.20225 -0.11917 -0.15247 26 3PY -0.00527 0.00742 -0.11917 -0.06464 -0.08803 27 3PZ 0.01196 -0.02650 -0.08830 -0.05098 -0.05255 28 4PX 0.01481 -0.03261 -0.11663 -0.05263 -0.10420 29 4PY 0.00855 -0.01882 -0.05263 -0.05586 -0.06016 30 4PZ 0.01878 -0.04008 -0.03684 -0.02127 -0.05414 31 4 I 1S 0.01257 -0.03050 0.00743 -0.00429 -0.00342 32 2S 0.03425 -0.07284 -0.02535 0.01464 0.01452 33 3PX 0.00913 -0.01284 -0.20225 0.11917 0.15247 34 3PY -0.00527 0.00742 0.11917 -0.06464 -0.08803 35 3PZ 0.01196 -0.02650 0.08830 -0.05098 -0.05255 36 4PX -0.01481 0.03261 -0.11663 0.05263 0.10420 37 4PY 0.00855 -0.01882 0.05263 -0.05586 -0.06016 38 4PZ 0.01878 -0.04008 0.03684 -0.02127 -0.05414 6 7 8 9 10 6 3S 0.91798 7 3PX 0.00000 0.23207 8 3PY 0.00000 0.00000 0.23207 9 3PZ 0.14718 0.00000 0.00000 0.35384 10 4D 0 -0.01996 0.00000 0.00000 -0.01610 0.00135 11 4D+1 0.00000 -0.01825 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 -0.01825 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 -0.06482 0.00000 -0.00950 0.00104 -0.00126 16 2S -0.13565 0.00000 -0.04892 0.01899 -0.00221 17 3PX 0.00000 0.01535 0.00000 0.00000 0.00000 18 3PY -0.00829 0.00000 -0.20682 0.14549 -0.00578 19 3PZ -0.09551 0.00000 0.08003 -0.04841 -0.00528 20 4PX 0.00000 -0.00853 0.00000 0.00000 0.00000 21 4PY 0.05782 0.00000 -0.11153 0.09771 -0.00522 22 4PZ -0.10715 0.00000 0.03433 -0.04841 -0.00394 23 3 I 1S -0.06482 0.00823 0.00475 0.00104 -0.00126 24 2S -0.13565 0.04236 0.02446 0.01899 -0.00221 25 3PX 0.00718 -0.15128 -0.09620 -0.12600 0.00501 26 3PY 0.00414 -0.09620 -0.04020 -0.07274 0.00289 27 3PZ -0.09551 -0.06931 -0.04002 -0.04841 -0.00528 28 4PX -0.05008 -0.08578 -0.04460 -0.08462 0.00452 29 4PY -0.02891 -0.04460 -0.03428 -0.04886 0.00261 30 4PZ -0.10715 -0.02973 -0.01717 -0.04841 -0.00394 31 4 I 1S -0.06482 -0.00823 0.00475 0.00104 -0.00126 32 2S -0.13565 -0.04236 0.02446 0.01899 -0.00221 33 3PX -0.00718 -0.15128 0.09620 0.12600 -0.00501 34 3PY 0.00414 0.09620 -0.04020 -0.07274 0.00289 35 3PZ -0.09551 0.06931 -0.04002 -0.04841 -0.00528 36 4PX 0.05008 -0.08578 0.04460 0.08462 -0.00452 37 4PY -0.02891 0.04460 -0.03428 -0.04886 0.00261 38 4PZ -0.10715 0.02973 -0.01717 -0.04841 -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 -0.00489 0.00000 0.32201 16 2S 0.00000 -0.00307 -0.00696 0.00000 0.52767 17 3PX -0.00219 0.00000 0.00000 0.01359 0.00000 18 3PY 0.00000 0.01972 0.00932 0.00000 0.04000 19 3PZ 0.00000 0.00403 -0.00545 0.00000 -0.01312 20 4PX 0.00002 0.00000 0.00000 0.01289 0.00000 21 4PY 0.00000 0.01205 0.00548 0.00000 0.02457 22 4PZ 0.00000 0.00633 -0.00328 0.00000 -0.00834 23 3 I 1S 0.00299 0.00173 0.00244 0.00423 -0.00044 24 2S 0.00266 0.00154 0.00348 0.00603 0.00038 25 3PX 0.01424 0.00949 -0.00185 0.01039 0.00887 26 3PY 0.00949 0.00329 0.01252 -0.00185 -0.01410 27 3PZ -0.00349 -0.00202 0.00272 0.00472 0.01301 28 4PX 0.00904 0.00521 -0.00321 0.00733 0.00961 29 4PY 0.00521 0.00302 0.01104 -0.00321 -0.01447 30 4PZ -0.00549 -0.00317 0.00164 0.00284 0.01330 31 4 I 1S -0.00299 0.00173 0.00244 -0.00423 -0.00044 32 2S -0.00266 0.00154 0.00348 -0.00603 0.00038 33 3PX 0.01424 -0.00949 0.00185 0.01039 -0.00887 34 3PY -0.00949 0.00329 0.01252 0.00185 -0.01410 35 3PZ 0.00349 -0.00202 0.00272 -0.00472 0.01301 36 4PX 0.00904 -0.00521 0.00321 0.00733 -0.00961 37 4PY -0.00521 0.00302 0.01104 0.00321 -0.01447 38 4PZ 0.00549 -0.00317 0.00164 -0.00284 0.01330 16 17 18 19 20 16 2S 0.87223 17 3PX 0.00000 0.66392 18 3PY 0.10144 0.00000 0.33151 19 3PZ -0.03633 0.00000 0.07268 0.64081 20 4PX 0.00000 0.58538 0.00000 0.00000 0.51839 21 4PY 0.05685 0.00000 0.21237 0.09820 0.00000 22 4PZ -0.02095 0.00000 0.09486 0.54852 0.00000 23 3 I 1S 0.00038 0.01665 -0.00063 0.01301 0.01733 24 2S 0.00234 0.03763 -0.00414 0.02920 0.03479 25 3PX 0.02240 0.02505 0.03129 0.05124 0.03690 26 3PY -0.03052 0.06328 0.07965 0.02069 0.06721 27 3PZ 0.02920 0.00771 -0.05472 0.00672 0.00848 28 4PX 0.02113 0.02377 0.00791 0.05614 0.02964 29 4PY -0.02797 0.05963 0.08026 0.02262 0.05883 30 4PZ 0.02675 0.00686 -0.06465 0.01271 0.00459 31 4 I 1S 0.00038 -0.01665 -0.00063 0.01301 -0.01733 32 2S 0.00234 -0.03763 -0.00414 0.02920 -0.03479 33 3PX -0.02240 0.02505 -0.03129 -0.05124 0.03690 34 3PY -0.03052 -0.06328 0.07965 0.02069 -0.06721 35 3PZ 0.02920 -0.00771 -0.05472 0.00672 -0.00848 36 4PX -0.02113 0.02377 -0.00791 -0.05614 0.02964 37 4PY -0.02797 -0.05963 0.08026 0.02262 -0.05883 38 4PZ 0.02675 -0.00686 -0.06465 0.01271 -0.00459 21 22 23 24 25 21 4PY 0.14850 22 4PZ 0.10115 0.47545 23 3 I 1S -0.00109 0.01330 0.32201 24 2S -0.00431 0.02675 0.52767 0.87223 25 3PX 0.01549 0.05942 -0.03464 -0.08785 0.41461 26 3PY 0.06713 0.02639 -0.02000 -0.05072 -0.14394 27 3PZ -0.05993 0.01271 -0.01312 -0.03633 -0.06294 28 4PX -0.00004 0.05705 -0.02128 -0.04924 0.30562 29 4PY 0.06358 0.02764 -0.01228 -0.02843 -0.16152 30 4PZ -0.06323 0.01499 -0.00834 -0.02095 -0.08215 31 4 I 1S -0.00109 0.01330 -0.00044 0.00038 -0.00778 32 2S -0.00431 0.02675 0.00038 0.00234 -0.01523 33 3PX -0.01549 -0.05942 0.00778 0.01523 0.10695 34 3PY 0.06713 0.02639 0.01473 0.03466 0.01599 35 3PZ -0.05993 0.01271 0.01301 0.02920 0.04354 36 4PX 0.00004 -0.05705 0.00772 0.01366 0.09538 37 4PY 0.06358 0.02764 0.01555 0.03229 0.03344 38 4PZ -0.06323 0.01499 0.01330 0.02675 0.05256 26 27 28 29 30 26 3PY 0.58081 27 3PZ -0.03634 0.64081 28 4PX -0.16152 -0.08504 0.24098 29 4PY 0.49213 -0.04910 -0.16017 0.42592 30 4PZ -0.04743 0.54852 -0.08760 -0.05058 0.47545 31 4 I 1S 0.01473 0.01301 -0.00772 0.01555 0.01330 32 2S 0.03466 0.02920 -0.01366 0.03229 0.02675 33 3PX -0.01599 -0.04354 0.09538 -0.03344 -0.05256 34 3PY -0.00225 0.03403 0.01828 0.00865 0.03827 35 3PZ 0.03403 0.00672 0.04766 0.03731 0.01271 36 4PX -0.01828 -0.04766 0.08055 -0.02943 -0.05246 37 4PY 0.00865 0.03731 0.02943 0.01266 0.03558 38 4PZ 0.03827 0.01271 0.05246 0.03558 0.01499 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.52767 0.87223 33 3PX 0.03464 0.08785 0.41461 34 3PY -0.02000 -0.05072 0.14394 0.58081 35 3PZ -0.01312 -0.03633 0.06294 -0.03634 0.64081 36 4PX 0.02128 0.04924 0.30562 0.16152 0.08504 37 4PY -0.01228 -0.02843 0.16152 0.49213 -0.04910 38 4PZ -0.00834 -0.02095 0.08215 -0.04743 0.54852 36 37 38 36 4PX 0.24098 37 4PY 0.16017 0.42592 38 4PZ 0.08760 -0.05058 0.47545 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08753 2 2S -0.03709 0.47787 3 2PX 0.00000 0.00000 0.39696 4 2PY 0.00000 0.00000 0.00000 0.39696 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53213 6 3S -0.05696 0.50567 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15711 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15711 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22507 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 -0.00064 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 0.02402 0.00593 19 3PZ 0.00002 -0.00061 0.00000 0.00343 -0.00020 20 4PX 0.00000 0.00000 -0.00146 0.00000 0.00000 21 4PY 0.00077 -0.00965 0.00000 0.01583 0.00647 22 4PZ 0.00027 -0.00335 0.00000 0.00229 -0.00216 23 3 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 24 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 25 3PX -0.00005 0.00079 0.01270 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 0.00775 0.00376 0.00485 29 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 30 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00216 31 4 I 1S 0.00001 -0.00064 0.00022 0.00007 0.00004 32 2S 0.00046 -0.00669 -0.00156 -0.00052 -0.00034 33 3PX -0.00005 0.00079 0.01270 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 0.00775 0.00376 0.00485 37 4PY 0.00019 -0.00241 0.00376 -0.00090 0.00162 38 4PZ 0.00027 -0.00335 0.00172 0.00057 -0.00216 6 7 8 9 10 6 3S 0.91798 7 3PX 0.00000 0.23207 8 3PY 0.00000 0.00000 0.23207 9 3PZ 0.00000 0.00000 0.00000 0.35384 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 -0.03229 0.00000 -0.01626 -0.00206 0.00004 17 3PX 0.00000 0.00179 0.00000 0.00000 0.00000 18 3PY 0.00174 0.00000 0.06886 0.02131 -0.00020 19 3PZ -0.00655 0.00000 0.01172 -0.00332 0.00017 20 4PX 0.00000 -0.00222 0.00000 0.00000 0.00000 21 4PY -0.02713 0.00000 0.03377 0.01792 -0.00002 22 4PZ -0.01639 0.00000 0.00630 -0.00968 0.00013 23 3 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 24 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 25 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 26 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 27 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 28 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 29 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 30 4PZ -0.01639 0.00472 0.00157 -0.00968 0.00013 31 4 I 1S -0.00784 -0.00183 -0.00061 -0.00009 0.00003 32 2S -0.03229 -0.01220 -0.00407 -0.00206 0.00004 33 3PX 0.00131 0.03338 0.01872 0.01598 -0.00015 34 3PY 0.00044 0.01872 -0.00016 0.00533 -0.00005 35 3PZ -0.00655 0.00879 0.00293 -0.00332 0.00017 36 4PX -0.02035 0.01391 0.01086 0.01344 -0.00002 37 4PY -0.00678 0.01086 -0.00408 0.00448 -0.00001 38 4PZ -0.01639 0.00472 0.00157 -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 0.32201 16 2S 0.00000 0.00008 0.00029 0.00000 0.42731 17 3PX 0.00003 0.00000 0.00000 0.00048 0.00000 18 3PY 0.00000 0.00135 0.00081 0.00000 0.00000 19 3PZ 0.00000 0.00004 0.00022 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00071 0.00000 21 4PY 0.00000 0.00040 0.00013 0.00000 0.00000 22 4PZ 0.00000 0.00024 0.00008 0.00000 0.00000 23 3 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 24 2S 0.00006 0.00002 0.00007 0.00022 0.00000 25 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 26 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 27 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 28 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 29 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 30 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 31 4 I 1S 0.00008 0.00003 0.00006 0.00018 0.00000 32 2S 0.00006 0.00002 0.00007 0.00022 0.00000 33 3PX 0.00069 0.00033 -0.00004 0.00077 0.00001 34 3PY 0.00033 0.00003 0.00060 -0.00004 -0.00003 35 3PZ 0.00003 0.00001 0.00005 0.00016 0.00000 36 4PX 0.00019 0.00012 0.00004 0.00023 0.00035 37 4PY 0.00012 -0.00002 0.00052 0.00004 -0.00092 38 4PZ 0.00018 0.00006 0.00002 0.00006 0.00000 16 17 18 19 20 16 2S 0.87223 17 3PX 0.00000 0.66392 18 3PY 0.00000 0.00000 0.33151 19 3PZ 0.00000 0.00000 0.00000 0.64081 20 4PX 0.00000 0.42416 0.00000 0.00000 0.51839 21 4PY 0.00000 0.00000 0.15388 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.39745 0.00000 23 3 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 24 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 25 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 26 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 29 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 30 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00063 32 2S 0.00011 -0.00052 0.00010 0.00000 -0.00280 33 3PX 0.00031 -0.00005 -0.00016 0.00000 -0.00058 34 3PY -0.00074 -0.00032 -0.00063 0.00000 -0.00410 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4PX 0.00170 -0.00038 -0.00048 0.00000 -0.00056 37 4PY -0.00390 -0.00364 -0.00693 0.00000 -0.01089 38 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 21 22 23 24 25 21 4PY 0.14850 22 4PZ 0.00000 0.47545 23 3 I 1S 0.00007 0.00000 0.32201 24 2S 0.00060 0.00000 0.42731 0.87223 25 3PX -0.00095 0.00000 0.00000 0.00000 0.41461 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 0.22145 29 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 31 4 I 1S 0.00007 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00060 0.00000 0.00000 0.00011 -0.00042 33 3PX -0.00095 0.00000 -0.00002 -0.00042 -0.00115 34 3PY -0.00580 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 -0.00057 -0.00220 -0.01160 37 4PY -0.01480 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00132 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58081 27 3PZ 0.00000 0.64081 28 4PX 0.00000 0.00000 0.24098 29 4PY 0.35659 0.00000 0.00000 0.42592 30 4PZ 0.00000 0.39745 0.00000 0.00000 0.47545 31 4 I 1S 0.00000 0.00000 -0.00057 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00220 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.01160 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00017 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00025 36 4PX 0.00000 0.00000 -0.02736 0.00000 0.00000 37 4PY 0.00017 0.00000 0.00000 0.00111 0.00000 38 4PZ 0.00000 0.00025 0.00000 0.00000 0.00132 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42731 0.87223 33 3PX 0.00000 0.00000 0.41461 34 3PY 0.00000 0.00000 0.00000 0.58081 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.64081 36 4PX 0.00000 0.00000 0.22145 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.35659 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.39745 36 37 38 36 4PX 0.24098 37 4PY 0.00000 0.42592 38 4PZ 0.00000 0.00000 0.47545 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88676 3 2PX 0.61764 4 2PY 0.61764 5 2PZ 0.78646 6 3S 1.10131 7 3PX 0.54146 8 3PY 0.54146 9 3PZ 0.65115 10 4D 0 0.00176 11 4D+1 0.00515 12 4D-1 0.00515 13 4D+2 0.00540 14 4D-2 0.00540 15 2 I 1S 0.73787 16 2S 1.23567 17 3PX 1.08057 18 3PY 0.59401 19 3PZ 1.04368 20 4PX 0.90043 21 4PY 0.29915 22 4PZ 0.85376 23 3 I 1S 0.73787 24 2S 1.23567 25 3PX 0.71565 26 3PY 0.95893 27 3PZ 1.04368 28 4PX 0.44947 29 4PY 0.75011 30 4PZ 0.85376 31 4 I 1S 0.73787 32 2S 1.23567 33 3PX 0.71565 34 3PY 0.95893 35 3PZ 1.04368 36 4PX 0.44947 37 4PY 0.75011 38 4PZ 0.85376 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536016 0.076196 0.076196 0.076196 2 I 0.076196 6.778388 -0.054726 -0.054726 3 I 0.076196 -0.054726 6.778388 -0.054726 4 I 0.076196 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764605 2 I 0.254868 3 I 0.254868 4 I 0.254868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764605 2 I 0.254868 3 I 0.254868 4 I 0.254868 APT charges: 1 1 N 0.636348 2 I -0.212158 3 I -0.212127 4 I -0.212127 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636348 2 I -0.212158 3 I -0.212127 4 I -0.212127 Electronic spatial extent (au): = 476.2448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5719 YYYY= -804.5719 ZZZZ= -131.6380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0267 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1906 XXZZ= -171.4924 YYZZ= -171.4924 XXYZ= 10.0267 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725655120507D+01 E-N=-3.074390368827D+02 KE= 6.374383788091D+01 Symmetry A' KE= 5.774123070886D+01 Symmetry A" KE= 6.002607172051D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.470868 22.065444 2 (A1)--O -0.877730 1.502436 3 (E)--O -0.700758 0.419934 4 (E)--O -0.700758 0.419934 5 (A1)--O -0.635106 0.892994 6 (E)--O -0.422768 0.988468 7 (E)--O -0.422768 0.988468 8 (A1)--O -0.375738 0.986183 9 (E)--O -0.302364 0.505214 10 (E)--O -0.302364 0.505214 11 (E)--O -0.280948 0.532727 12 (E)--O -0.280948 0.532727 13 (A2)--O -0.267693 0.554961 14 (A1)--O -0.257764 0.977216 15 (A1)--V -0.169013 1.206022 16 (E)--V -0.090671 1.376657 17 (E)--V -0.090671 1.376657 18 (A1)--V 0.341222 0.849697 19 (E)--V 0.346659 0.935878 20 (E)--V 0.346659 0.935878 21 (E)--V 0.365214 0.855362 22 (E)--V 0.365214 0.855362 23 (A1)--V 0.369143 0.971826 24 (E)--V 0.403416 0.867175 25 (E)--V 0.403416 0.867175 26 (A2)--V 0.445683 0.886868 27 (A1)--V 0.690198 2.727385 28 (E)--V 0.780316 2.861147 29 (E)--V 0.780316 2.861147 30 (A1)--V 0.994548 3.097984 31 (E)--V 1.629839 2.816453 32 (E)--V 1.629839 2.816453 33 (A1)--V 1.676628 2.862886 34 (E)--V 1.705538 2.961555 35 (E)--V 1.705538 2.961555 36 (A1)--V 8.592090 2.420634 37 (E)--V 10.079910 2.657154 38 (E)--V 10.079910 2.657154 Total kinetic energy from orbitals= 6.374383788091D+01 Exact polarizability: 96.323 0.000 96.324 0.000 -0.001 13.143 Approx polarizability: 154.662 0.000 154.662 0.000 0.000 26.510 ******************************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 ( 805306272 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38228 2 N 1 S Val( 2S) 1.86218 -0.81119 3 N 1 S Ryd( 3S) 0.00132 1.02256 4 N 1 px Val( 2p) 1.24614 -0.31498 5 N 1 px Ryd( 3p) 0.00087 0.80462 6 N 1 py Val( 2p) 1.24614 -0.31498 7 N 1 py Ryd( 3p) 0.00087 0.80462 8 N 1 pz Val( 2p) 1.47504 -0.30505 9 N 1 pz Ryd( 3p) 0.00064 0.67036 10 N 1 dxy Ryd( 3d) 0.00102 1.65395 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 1.65395 14 N 1 dz2 Ryd( 3d) 0.00135 1.65932 15 I 2 S Val( 5S) 1.94407 -0.66384 16 I 2 S Ryd( 6S) 0.00026 9.44904 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89747 -0.24872 20 I 2 py Ryd( 6p) 0.00261 0.45035 21 I 2 pz Val( 5p) 1.89167 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94407 -0.66384 24 I 3 S Ryd( 6S) 0.00026 9.44904 25 I 3 px Val( 5p) 1.16865 -0.25940 26 I 3 px Ryd( 6p) 0.00216 0.44097 27 I 3 py Val( 5p) 1.71102 -0.28078 28 I 3 py Ryd( 6p) 0.00125 0.42220 29 I 3 pz Val( 5p) 1.89167 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94407 -0.66384 32 I 4 S Ryd( 6S) 0.00026 9.44904 33 I 4 px Val( 5p) 1.16865 -0.25940 34 I 4 px Ryd( 6p) 0.00216 0.44097 35 I 4 py Val( 5p) 1.71102 -0.28078 36 I 4 py Ryd( 6p) 0.00125 0.42220 37 I 4 pz Val( 5p) 1.89167 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84028 1.99995 5.82949 0.01084 7.84028 I 2 0.28009 46.00000 6.71540 0.00451 52.71991 I 3 0.28009 46.00000 6.71540 0.00451 52.71991 I 4 0.28009 46.00000 6.71540 0.00451 52.71991 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02436 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 165.97564 ( 99.9853% of 166) Natural Rydberg Basis 0.02436 ( 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) 1.90 165.80445 0.19555 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 25.80450 ( 99.248% of 26) ================== ============================ Total Lewis 165.80445 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18611 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19555 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9468 0.0536 0.2430 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2430 0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2430 -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( 79.31%)p 0.26( 20.64%)d 0.00( 0.05%) 0.0000 0.8905 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4542 0.0119 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 0.0926 -0.0077 -0.3975 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95460) LP ( 3) I 2 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.0000 0.0000 0.3028 0.0045 0.8846 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3975 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95460) LP ( 3) I 3 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 -0.2622 -0.0039 -0.1514 -0.0022 0.8846 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3975 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95460) LP ( 3) I 4 s( 12.57%)p 6.95( 87.43%) 0.3546 0.0005 0.2622 0.0039 -0.1514 -0.0022 0.8846 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.72%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1947 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.5299 -0.0131 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8479 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5299 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7331 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7331 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.75( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1737 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.8595 0.4257 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 0.0000 0.0000 0.0000 0.0418 0.2798 0.0000 0.0000 0.0000 0.0000 0.4257 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0000 0.0000 0.0573 0.8734 -0.0178 -0.3896 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( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8743 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 -0.0496 -0.7564 -0.0287 -0.4367 -0.0178 -0.3896 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( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8743 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.18%)p11.22( 91.82%) -0.0062 0.2860 0.0496 0.7564 -0.0287 -0.4367 -0.0178 -0.3896 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( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8743 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06204) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9468 -0.0536 -0.2430 0.0220 37. (0.06204) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2430 -0.0220 38. (0.06204) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2430 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.2 2. BD ( 1) N 1 - I 3 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.2 3. BD ( 1) N 1 - I 4 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 330.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99849 -0.49971 2. BD ( 1) N 1 - I 3 1.99849 -0.49971 3. BD ( 1) N 1 - I 4 1.99849 -0.49971 4. CR ( 1) N 1 1.99995 -14.38220 5. LP ( 1) N 1 1.99889 -0.67852 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95460 -0.33440 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95460 -0.33440 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95460 -0.33440 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09057 16. RY*( 2) N 1 0.00104 0.98252 17. RY*( 3) N 1 0.00104 0.98252 18. RY*( 4) N 1 0.00037 1.48631 19. RY*( 5) N 1 0.00037 1.48631 20. RY*( 6) N 1 0.00031 0.68875 21. RY*( 7) N 1 0.00022 1.64411 22. RY*( 8) N 1 0.00022 1.64411 23. RY*( 9) N 1 0.00000 1.57283 24. RY*( 1) I 2 0.00070 1.52592 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99010 27. RY*( 4) I 2 0.00001 6.75921 28. RY*( 1) I 3 0.00070 1.52592 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99010 31. RY*( 4) I 3 0.00001 6.75921 32. RY*( 1) I 4 0.00070 1.52592 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99010 35. RY*( 4) I 4 0.00001 6.75921 36. BD*( 1) N 1 - I 2 0.06204 -0.09534 37. BD*( 1) N 1 - I 3 0.06204 -0.09534 38. BD*( 1) N 1 - I 4 0.06204 -0.09534 ------------------------------- Total Lewis 165.80445 ( 99.8822%) Valence non-Lewis 0.18611 ( 0.1121%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633 Low frequencies --- 101.0326 101.0333 147.4124 Diagonal vibrational polarizability: 12.5290079 12.5317293 1.3364885 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 -- 101.0326 101.0333 147.4124 Red. masses -- 115.8403 115.8409 103.1306 Frc consts -- 0.6967 0.6967 1.3204 IR Inten -- 1.0182 1.0177 0.8959 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 -- 356.3264 466.6767 466.6769 Red. masses -- 14.8494 14.7171 14.7171 Frc consts -- 1.1109 1.8885 1.8885 IR Inten -- 1.0712 79.6700 79.7045 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 -- 2951.961412951.961415859.74235 X -0.31623 0.94868 0.00000 Y 0.94868 0.31623 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61137 0.61137 0.30799 Zero-point vibrational energy 9804.3 (Joules/Mol) 2.34329 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.36 145.36 212.09 512.67 671.44 (Kelvin) 671.44 Zero-point correction= 0.003734 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010478 Thermal correction to Gibbs Free Energy= -0.030447 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= -88.839036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.206 Vibration 1 0.604 1.948 3.434 Vibration 2 0.604 1.948 3.434 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.101074D+15 14.004638 32.246871 Total V=0 0.527573D+16 15.722283 36.201894 Vib (Bot) 0.384592D+00 -0.415000 -0.955573 Vib (Bot) 1 0.203090D+01 0.307688 0.708477 Vib (Bot) 2 0.203088D+01 0.307684 0.708469 Vib (Bot) 3 0.137654D+01 0.138789 0.319574 Vib (Bot) 4 0.515644D+00 -0.287650 -0.662340 Vib (Bot) 5 0.362447D+00 -0.440755 -1.014876 Vib (Bot) 6 0.362447D+00 -0.440755 -1.014877 Vib (V=0) 0.200745D+02 1.302645 2.999450 Vib (V=0) 1 0.259154D+01 0.413558 0.952252 Vib (V=0) 2 0.259152D+01 0.413555 0.952246 Vib (V=0) 3 0.196454D+01 0.293260 0.675256 Vib (V=0) 4 0.121825D+01 0.085738 0.197418 Vib (V=0) 5 0.111755D+01 0.048267 0.111139 Vib (V=0) 6 0.111755D+01 0.048267 0.111139 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852658D+06 5.930775 13.656114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000063019 2 53 0.000000000 0.000064375 -0.000021006 3 53 -0.000055750 -0.000032187 -0.000021006 4 53 0.000055750 -0.000032187 -0.000021006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064375 RMS 0.000038435 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 0.10916 Y1 0.00000 0.10916 Z1 0.00000 0.00001 0.06330 X2 -0.01571 0.00000 0.00000 0.01873 Y2 0.00000 -0.05706 0.01614 0.00000 0.08614 Z2 0.00000 0.02406 -0.02110 0.00000 -0.01798 X3 -0.04672 -0.01790 -0.01398 -0.00151 -0.01077 Y3 -0.01790 -0.02605 -0.00807 -0.01180 -0.01454 Z3 -0.02083 -0.01203 -0.02110 0.00298 0.00092 X4 -0.04672 0.01790 0.01398 -0.00151 0.01077 Y4 0.01790 -0.02605 -0.00807 0.01180 -0.01454 Z4 0.02083 -0.01203 -0.02110 -0.00298 0.00092 Z2 X3 Y3 Z3 X4 Z2 0.01181 X3 0.00070 0.06929 Y3 -0.00304 0.02919 0.03559 Z3 0.00464 0.01557 0.00899 0.01181 X4 -0.00070 -0.02106 0.00051 0.00228 0.06929 Y4 -0.00304 -0.00051 0.00500 0.00212 -0.02919 Z4 0.00464 -0.00228 0.00212 0.00464 -0.01557 Y4 Z4 Y4 0.03559 Z4 0.00899 0.01181 ITU= 0 Eigenvalues --- 0.04476 0.04476 0.06516 0.13858 0.17005 Eigenvalues --- 0.17005 Angle between quadratic step and forces= 2.62 degrees. ClnCor: largest displacement from symmetrization is 2.95D-08 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22496 0.00006 0.00000 0.00049 0.00049 1.22545 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92326 0.00006 0.00000 0.00045 0.00045 3.92371 Z2 -0.05393 -0.00002 0.00000 -0.00016 -0.00016 -0.05409 X3 -3.39764 -0.00006 0.00000 -0.00039 -0.00039 -3.39803 Y3 -1.96163 -0.00003 0.00000 -0.00023 -0.00023 -1.96186 Z3 -0.05393 -0.00002 0.00000 -0.00016 -0.00016 -0.05409 X4 3.39764 0.00006 0.00000 0.00039 0.00039 3.39803 Y4 -1.96163 -0.00003 0.00000 -0.00023 -0.00023 -1.96186 Z4 -0.05393 -0.00002 0.00000 -0.00016 -0.00016 -0.05409 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-6.408177D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|Gen|I3N1|AHL3617|23-May -2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read pop=(N BO,full)||NI3 frequency and MOs||0,1|N,0.,0.,0.64822001|I,0.0000000004 ,2.0761,-0.02853799|I,-1.797955341,-1.0380499997,-0.02853799|I,1.79795 53406,-1.0380500003,-0.02853799||Version=EM64W-G09RevD.01|State=1-A1|H F=-88.8085885|RMSD=3.129e-010|RMSF=3.844e-005|ZeroPoint=0.0037343|Ther mal=0.0095342|Dipole=0.,0.,-0.5157333|DipoleDeriv=1.0239982,0.,0.,0.,1 .0242337,-0.0000342,0.,-0.0002039,-0.1391869,0.0742638,0.,0.,0.,-0.757 1005,0.1571069,0.,0.3099751,0.0463625,-0.5491952,-0.3599556,-0.1360473 ,-0.3600299,-0.1335719,-0.0785449,-0.2684064,-0.1549366,0.0463874,-0.5 491952,0.3599556,0.1360473,0.3600299,-0.133572,-0.0785449,0.2684064,-0 .1549366,0.0463874|Polar=96.3230724,0.,96.3237728,0.,-0.0014052,13.142 5281|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10915857,0.,0.10915865,0.,0. 00000722,0.06330300,-0.01570924,0.,0.,0.01873486,0.,-0.05705798,0.0161 4261,0.,0.08613793,0.,0.02405764,-0.02109657,0.,-0.01797527,0.01181133 ,-0.04672273,-0.01790341,-0.01398077,-0.00151095,-0.01077151,0.0006976 4,0.06928716,-0.01790226,-0.02604838,-0.00807311,-0.01179863,-0.014541 83,-0.00304077,0.02918639,0.03558563,-0.02083454,-0.01203063,-0.021099 89,0.00298221,0.00091622,0.00464262,0.01556704,0.00898763,0.01181133,- 0.04672273,0.01790341,0.01398077,-0.00151095,0.01077151,-0.00069764,-0 .02105727,0.00051356,0.00228457,0.06928716,0.01790226,-0.02604838,-0.0 0807311,0.01179863,-0.01454183,-0.00304077,-0.00051356,0.00500448,0.00 212456,-0.02918639,0.03558563,0.02083454,-0.01203063,-0.02109989,-0.00 298221,0.00091622,0.00464262,-0.00228457,0.00212456,0.00464262,-0.0155 6704,0.00898763,0.01181133||0.,0.,-0.00006302,0.,-0.00006437,0.0000210 1,0.00005575,0.00003219,0.00002101,-0.00005575,0.00003219,0.00002101|| |@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 15:23:18 2019.