Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13044. 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 01-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\JAUME_COS_NI3_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine 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=-5,75=-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 FREQ JOB 1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.54196 0.35167 0. I -1.15549 1.72516 0. I 0.54196 -0.8858 1.79828 I 0.54196 -0.8858 -1.79828 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 0.541956 0.351670 0.000000 2 53 0 -1.155492 1.725156 0.000000 3 53 0 0.541956 -0.885802 1.798284 4 53 0 0.541956 -0.885802 -1.798284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183528 0.000000 3 I 2.182925 3.596145 0.000000 4 I 2.182925 3.596145 3.596568 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.541956 0.351670 0.000000 2 53 0 -1.155492 1.725156 0.000000 3 53 0 0.541956 -0.885802 1.798284 4 53 0 0.541956 -0.885802 -1.798284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113693 0.6111789 0.3079256 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 57.2623420223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 2 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1163554. 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) = -88.8086557896 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -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 0.88587125D-01 2 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=1138167. 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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.80D-15 8.33D-09 XBig12= 2.06D+02 8.44D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.80D-15 8.33D-09 XBig12= 1.43D+01 1.38D+00. 12 vectors produced by pass 2 Test12= 2.80D-15 8.33D-09 XBig12= 4.77D-01 2.42D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 3.41D-03 1.82D-02. 12 vectors produced by pass 4 Test12= 2.80D-15 8.33D-09 XBig12= 1.72D-05 1.67D-03. 12 vectors produced by pass 5 Test12= 2.80D-15 8.33D-09 XBig12= 4.80D-08 7.11D-05. 3 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 2.19D-11 1.31D-06. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 1.31D-14 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 76 with 12 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 (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.47068 -0.87775 -0.70082 -0.70075 -0.63501 Alpha occ. eigenvalues -- -0.42284 -0.42278 -0.37569 -0.30234 -0.30231 Alpha occ. eigenvalues -- -0.28101 -0.28097 -0.26770 -0.25758 Alpha virt. eigenvalues -- -0.16899 -0.09055 -0.09044 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34671 0.36518 0.36523 0.36905 0.40343 Alpha virt. eigenvalues -- 0.40345 0.44570 0.69018 0.78047 0.78060 Alpha virt. eigenvalues -- 0.99467 1.62986 1.62989 1.67688 1.70557 Alpha virt. eigenvalues -- 1.70567 8.59245 10.07856 10.07938 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.47068 -0.87775 -0.70082 -0.70075 -0.63501 1 1 N 1S 0.99528 -0.18759 0.00000 -0.00004 -0.11263 2 2S 0.02899 0.38280 0.00000 0.00007 0.24380 3 2PX -0.00149 -0.06248 0.00000 -0.07192 0.00032 4 2PY -0.00097 -0.04072 0.00000 0.11062 0.00022 5 2PZ 0.00000 0.00000 0.13207 0.00000 0.00000 6 3S -0.01255 0.48000 0.00000 0.00013 0.36337 7 3PX 0.00147 -0.06040 0.00000 -0.04276 -0.01206 8 3PY 0.00096 -0.03932 0.00000 0.06574 -0.00785 9 3PZ 0.00000 0.00000 0.07849 0.00000 0.00000 10 4D 0 -0.00007 0.00485 0.00000 -0.00834 0.00162 11 4D+1 0.00000 0.00000 -0.00513 0.00000 0.00000 12 4D-1 0.00000 0.00000 -0.01482 0.00000 0.00000 13 4D+2 0.00005 -0.00340 0.00000 0.00935 -0.00114 14 4D-2 0.00012 -0.00763 0.00000 -0.00942 -0.00256 15 2 I 1S 0.00010 0.09218 0.00000 0.31443 -0.21099 16 2S 0.00122 0.12291 0.00000 0.49988 -0.35861 17 3PX 0.00040 0.04480 0.00000 0.02626 0.04496 18 3PY -0.00042 -0.04356 0.00000 -0.02251 -0.02829 19 3PZ 0.00000 0.00000 0.01547 0.00000 0.00000 20 4PX 0.00087 -0.00064 0.00000 0.00247 0.01278 21 4PY -0.00074 0.00330 0.00000 -0.01157 -0.00350 22 4PZ 0.00000 0.00000 0.00033 0.00000 0.00000 23 3 I 1S 0.00010 0.09233 0.27221 -0.15710 -0.21112 24 2S 0.00122 0.12310 0.43273 -0.24975 -0.35886 25 3PX -0.00007 -0.00501 -0.00439 -0.00591 0.00554 26 3PY 0.00030 0.03312 0.02228 0.00014 0.03238 27 3PZ -0.00049 -0.05286 -0.02105 0.02104 -0.04183 28 4PX -0.00002 0.00190 -0.00576 0.00314 0.00469 29 4PY 0.00064 -0.00062 0.00213 -0.00094 0.00895 30 4PZ -0.00095 0.00271 -0.00819 0.00492 -0.00858 31 4 I 1S 0.00010 0.09233 -0.27221 -0.15710 -0.21112 32 2S 0.00122 0.12310 -0.43273 -0.24975 -0.35886 33 3PX -0.00007 -0.00501 0.00439 -0.00591 0.00554 34 3PY 0.00030 0.03312 -0.02228 0.00014 0.03238 35 3PZ 0.00049 0.05286 -0.02105 -0.02104 0.04183 36 4PX -0.00002 0.00190 0.00576 0.00314 0.00469 37 4PY 0.00064 -0.00062 -0.00213 -0.00094 0.00895 38 4PZ 0.00095 -0.00271 -0.00819 -0.00492 0.00858 6 7 8 9 10 O O O O O Eigenvalues -- -0.42284 -0.42278 -0.37569 -0.30234 -0.30231 1 1 N 1S 0.00000 -0.00002 -0.04090 0.00000 0.00002 2 2S 0.00000 0.00004 0.10872 0.00000 -0.00004 3 2PX 0.00000 -0.22437 0.34118 0.00000 0.05023 4 2PY 0.00000 0.34517 0.22181 0.00000 -0.07738 5 2PZ 0.41169 0.00000 0.00000 -0.09212 0.00000 6 3S 0.00000 0.00010 0.12506 0.00000 -0.00012 7 3PX 0.00000 -0.17665 0.27309 0.00000 0.03301 8 3PY 0.00000 0.27172 0.17753 0.00000 -0.05086 9 3PZ 0.32405 0.00000 0.00000 -0.06051 0.00000 10 4D 0 0.00000 -0.00679 0.01178 0.00000 0.01446 11 4D+1 -0.01600 0.00000 0.00000 -0.01065 0.00000 12 4D-1 -0.01978 0.00000 0.00000 0.01299 0.00000 13 4D+2 0.00000 0.02052 -0.00826 0.00000 0.00507 14 4D-2 0.00000 -0.01340 -0.01864 0.00000 0.00688 15 2 I 1S 0.00000 -0.09263 0.01947 0.00000 -0.00583 16 2S 0.00000 -0.19972 0.04728 0.00000 -0.00784 17 3PX 0.00000 0.24733 0.05706 0.00000 -0.23133 18 3PY 0.00000 -0.17286 0.20067 0.00000 -0.10510 19 3PZ 0.11471 0.00000 0.00000 0.38419 0.00000 20 4PX 0.00000 0.12173 0.05543 0.00000 -0.18054 21 4PY 0.00000 -0.09555 0.15351 0.00000 -0.10440 22 4PZ 0.07168 0.00000 0.00000 0.34123 0.00000 23 3 I 1S -0.08026 0.04628 0.01947 -0.00505 0.00291 24 2S -0.17309 0.09983 0.04729 -0.00678 0.00390 25 3PX -0.01088 -0.05636 0.16939 -0.26428 -0.05704 26 3PY 0.19667 -0.01714 0.02830 0.00747 0.31819 27 3PZ -0.18122 0.17088 0.11891 0.12451 0.14983 28 4PX -0.01516 -0.03040 0.13610 -0.22931 -0.05378 29 4PY 0.10278 0.00091 0.02972 0.02194 0.27375 30 4PZ -0.09191 0.09449 0.08540 0.09342 0.14300 31 4 I 1S 0.08026 0.04628 0.01947 0.00505 0.00291 32 2S 0.17309 0.09983 0.04729 0.00678 0.00390 33 3PX 0.01088 -0.05636 0.16939 0.26428 -0.05704 34 3PY -0.19667 -0.01714 0.02830 -0.00747 0.31819 35 3PZ -0.18122 -0.17088 -0.11891 0.12451 -0.14983 36 4PX 0.01516 -0.03040 0.13610 0.22931 -0.05378 37 4PY -0.10278 0.00091 0.02972 -0.02194 0.27375 38 4PZ -0.09191 -0.09449 -0.08540 0.09342 -0.14300 11 12 13 14 15 O O O O V Eigenvalues -- -0.28101 -0.28097 -0.26770 -0.25758 -0.16899 1 1 N 1S 0.00000 -0.00001 0.00000 0.06028 -0.07348 2 2S 0.00000 0.00002 0.00000 -0.14214 0.13938 3 2PX 0.00000 0.02995 0.00000 -0.25861 -0.32076 4 2PY 0.00000 -0.04606 0.00000 -0.16815 -0.20820 5 2PZ -0.05491 0.00000 -0.00013 0.00000 0.00000 6 3S 0.00000 0.00002 0.00000 -0.28454 0.52702 7 3PX 0.00000 0.01893 0.00000 -0.21486 -0.30612 8 3PY 0.00000 -0.02907 0.00000 -0.13967 -0.19870 9 3PZ -0.03463 0.00000 -0.00010 0.00000 0.00000 10 4D 0 0.00000 0.00579 0.00000 -0.00220 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0.00061 -0.00617 0.52767 17 3PX 0.00000 0.00000 0.00429 -0.00839 -0.03277 18 3PY 0.00000 0.00000 -0.01884 0.00373 0.02642 19 3PZ -0.00924 0.01020 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 -0.00020 -0.00347 -0.02035 21 4PY 0.00000 0.00000 -0.01410 0.00163 0.01610 22 4PZ -0.00701 0.01083 0.00000 0.00000 0.00000 23 3 I 1S -0.00020 -0.00518 -0.00152 0.00082 -0.00043 24 2S 0.00106 -0.00650 -0.00147 0.00047 0.00040 25 3PX 0.00952 0.00027 0.00016 -0.00824 0.01859 26 3PY -0.00450 -0.00414 0.00077 0.00578 -0.00474 27 3PZ 0.00626 0.01649 0.00729 -0.00696 -0.00890 28 4PX 0.00850 0.00060 0.00134 -0.00761 0.01902 29 4PY -0.00177 0.00023 0.00135 0.00500 -0.00488 30 4PZ 0.00357 0.01108 0.00382 -0.00422 -0.00964 31 4 I 1S 0.00020 0.00518 -0.00152 0.00082 -0.00043 32 2S -0.00106 0.00650 -0.00147 0.00047 0.00040 33 3PX -0.00952 -0.00027 0.00016 -0.00824 0.01859 34 3PY 0.00450 0.00414 0.00077 0.00578 -0.00474 35 3PZ 0.00626 0.01649 -0.00729 0.00696 0.00890 36 4PX -0.00850 -0.00060 0.00134 -0.00761 0.01902 37 4PY 0.00177 -0.00023 0.00135 0.00500 -0.00488 38 4PZ 0.00357 0.01108 -0.00382 0.00422 0.00964 16 17 18 19 20 16 2S 0.87223 17 3PX -0.08566 0.48295 18 3PY 0.06536 0.17090 0.48941 19 3PZ 0.00000 0.00000 0.00000 0.66385 20 4PX -0.04847 0.36096 0.19116 0.00000 0.28640 21 4PY 0.03634 0.19448 0.39994 0.00000 0.19045 22 4PZ 0.00000 0.00000 0.00000 0.58538 0.00000 23 3 I 1S 0.00040 0.01126 0.00653 -0.01664 0.01175 24 2S 0.00237 0.02678 0.01235 -0.03763 0.02481 25 3PX 0.04111 0.04393 -0.07808 0.02805 0.04421 26 3PY -0.00968 -0.00257 0.04239 -0.05722 0.01144 27 3PZ -0.02249 -0.02594 -0.05416 0.02504 -0.04146 28 4PX 0.03764 0.05198 -0.08316 0.02675 0.04570 29 4PY -0.00886 0.00421 0.04092 -0.05369 0.01599 30 4PZ -0.02121 -0.04286 -0.03715 0.02375 -0.04798 31 4 I 1S 0.00040 0.01126 0.00653 0.01664 0.01175 32 2S 0.00237 0.02678 0.01235 0.03763 0.02481 33 3PX 0.04111 0.04393 -0.07808 -0.02805 0.04421 34 3PY -0.00968 -0.00257 0.04239 0.05722 0.01144 35 3PZ 0.02249 0.02594 0.05416 0.02504 0.04146 36 4PX 0.03764 0.05198 -0.08316 -0.02675 0.04570 37 4PY -0.00886 0.00421 0.04092 0.05369 0.01599 38 4PZ 0.02121 0.04286 0.03715 0.02375 0.04798 21 22 23 24 25 21 4PY 0.33753 22 4PZ 0.00000 0.51844 23 3 I 1S 0.00630 -0.01733 0.32201 24 2S 0.01087 -0.03478 0.52767 0.87227 25 3PX -0.07498 0.02955 -0.00006 -0.00269 0.65620 26 3PY 0.03556 -0.06095 -0.02390 -0.06231 0.01287 27 3PZ -0.04529 0.03689 0.03470 0.08803 -0.02599 28 4PX -0.07496 0.02822 -0.00025 -0.00196 0.57579 29 4PY 0.03279 -0.05179 -0.01482 -0.03521 0.00557 30 4PZ -0.03094 0.02960 0.02132 0.04934 -0.01713 31 4 I 1S 0.00630 0.01733 -0.00042 0.00042 0.00287 32 2S 0.01087 0.03478 0.00042 0.00241 0.00556 33 3PX -0.07498 -0.02955 0.00287 0.00556 -0.02712 34 3PY 0.03556 0.06095 0.01947 0.04505 0.01787 35 3PZ 0.04529 0.03689 -0.00774 -0.01510 0.02785 36 4PX -0.07496 -0.02822 0.00266 0.00480 -0.02310 37 4PY 0.03279 0.05179 0.02031 0.04169 0.01667 38 4PZ 0.03094 0.02960 -0.00767 -0.01352 0.03005 26 27 28 29 30 26 3PY 0.56576 27 3PZ 0.15483 0.41433 28 4PX 0.00723 -0.01953 0.50680 29 4PY 0.46508 0.18004 0.00231 0.39470 30 4PZ 0.18162 0.30521 -0.01426 0.18185 0.24055 31 4 I 1S 0.01947 0.00774 0.00266 0.02031 0.00767 32 2S 0.04505 0.01510 0.00480 0.04169 0.01352 33 3PX 0.01787 -0.02785 -0.02310 0.01667 -0.03005 34 3PY 0.03157 -0.03723 0.01762 0.04449 -0.04143 35 3PZ 0.03723 0.10703 0.02587 0.05682 0.09533 36 4PX 0.01762 -0.02587 -0.01828 0.01546 -0.02797 37 4PY 0.04449 -0.05682 0.01546 0.04599 -0.05340 38 4PZ 0.04143 0.09533 0.02797 0.05340 0.08040 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.52767 0.87227 33 3PX -0.00006 -0.00269 0.65620 34 3PY -0.02390 -0.06231 0.01287 0.56576 35 3PZ -0.03470 -0.08803 0.02599 -0.15483 0.41433 36 4PX -0.00025 -0.00196 0.57579 0.00723 0.01953 37 4PY -0.01482 -0.03521 0.00557 0.46508 -0.18004 38 4PZ -0.02132 -0.04934 0.01713 -0.18162 0.30521 36 37 38 36 4PX 0.50680 37 4PY 0.00231 0.39470 38 4PZ 0.01426 -0.18185 0.24055 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08751 2 2S -0.03708 0.47767 3 2PX 0.00000 0.00000 0.49224 4 2PY 0.00000 0.00000 0.00000 0.43725 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39686 6 3S -0.05697 0.50565 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20506 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17739 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15709 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 0.00021 0.00012 0.00000 16 2S 0.00046 -0.00670 -0.00163 -0.00079 0.00000 17 3PX 0.00002 -0.00081 0.01328 0.00666 0.00000 18 3PY -0.00006 0.00126 0.01082 0.00242 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 20 4PX 0.00092 -0.01135 0.00827 0.00326 0.00000 21 4PY 0.00012 -0.00165 0.01022 0.00067 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00146 23 3 I 1S 0.00001 -0.00064 0.00000 0.00011 0.00022 24 2S 0.00046 -0.00671 0.00000 -0.00085 -0.00157 25 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 26 3PY 0.00001 -0.00035 0.00000 0.00274 0.00791 27 3PZ -0.00005 0.00080 0.00000 0.00979 0.01274 28 4PX 0.00000 0.00000 -0.00100 0.00000 0.00000 29 4PY 0.00047 -0.00576 0.00000 0.00012 0.00547 30 4PZ 0.00058 -0.00725 0.00000 0.00861 0.00776 31 4 I 1S 0.00001 -0.00064 0.00000 0.00011 0.00022 32 2S 0.00046 -0.00671 0.00000 -0.00085 -0.00157 33 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 34 3PY 0.00001 -0.00035 0.00000 0.00274 0.00791 35 3PZ -0.00005 0.00080 0.00000 0.00979 0.01274 36 4PX 0.00000 0.00000 -0.00100 0.00000 0.00000 37 4PY 0.00047 -0.00576 0.00000 0.00012 0.00547 38 4PZ 0.00058 -0.00725 0.00000 0.00861 0.00776 6 7 8 9 10 6 3S 0.91839 7 3PX 0.00000 0.31803 8 3PY 0.00000 0.00000 0.26843 9 3PZ 0.00000 0.00000 0.00000 0.23207 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00106 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 -0.00785 -0.00126 -0.00126 0.00000 0.00011 16 2S -0.03232 -0.01156 -0.00677 0.00000 0.00013 17 3PX -0.01301 0.03651 0.02075 0.00000 0.00037 18 3PY 0.00822 0.03671 0.00457 0.00000 0.00031 19 3PZ 0.00000 0.00000 0.00000 0.00179 0.00000 20 4PX -0.04662 0.01484 0.00725 0.00000 0.00007 21 4PY 0.00306 0.02661 -0.00044 0.00000 0.00007 22 4PZ 0.00000 0.00000 0.00000 -0.00221 0.00000 23 3 I 1S -0.00786 0.00000 -0.00069 -0.00183 0.00009 24 2S -0.03238 0.00000 -0.00611 -0.01224 0.00011 25 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 26 3PY -0.00611 0.00000 0.00407 0.02750 0.00064 27 3PZ 0.00132 0.00000 0.03471 0.03346 -0.00014 28 4PX 0.00000 -0.00366 0.00000 0.00000 0.00000 29 4PY -0.02318 0.00000 -0.00411 0.01556 0.00044 30 4PZ -0.02042 0.00000 0.02430 0.01393 0.00005 31 4 I 1S -0.00786 0.00000 -0.00069 -0.00183 0.00009 32 2S -0.03238 0.00000 -0.00611 -0.01224 0.00011 33 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 34 3PY -0.00611 0.00000 0.00407 0.02750 0.00064 35 3PZ 0.00132 0.00000 0.03471 0.03346 -0.00014 36 4PX 0.00000 -0.00366 0.00000 0.00000 0.00000 37 4PY -0.02318 0.00000 -0.00411 0.01556 0.00044 38 4PZ -0.02042 0.00000 0.02430 0.01393 0.00005 11 12 13 14 15 11 4D+1 0.00088 12 4D-1 0.00000 0.00186 13 4D+2 0.00000 0.00000 0.00142 14 4D-2 0.00000 0.00000 0.00000 0.00161 15 2 I 1S 0.00000 0.00000 0.00002 0.00024 0.32201 16 2S 0.00000 0.00000 0.00001 0.00028 0.42730 17 3PX 0.00000 0.00000 -0.00002 0.00071 0.00000 18 3PY 0.00000 0.00000 0.00079 0.00022 0.00000 19 3PZ 0.00027 0.00024 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00001 0.00012 0.00000 21 4PY 0.00000 0.00000 0.00068 0.00002 0.00000 22 4PZ 0.00032 0.00039 0.00000 0.00000 0.00000 23 3 I 1S 0.00000 0.00026 0.00003 0.00000 0.00000 24 2S 0.00000 0.00028 0.00002 0.00000 0.00000 25 3PX 0.00029 0.00000 0.00000 0.00017 -0.00002 26 3PY 0.00000 0.00019 0.00000 0.00000 -0.00001 27 3PZ 0.00000 0.00146 0.00028 0.00000 0.00001 28 4PX 0.00041 0.00000 0.00000 0.00025 -0.00066 29 4PY 0.00000 0.00000 0.00002 0.00000 -0.00026 30 4PZ 0.00000 0.00042 0.00009 0.00000 0.00035 31 4 I 1S 0.00000 0.00026 0.00003 0.00000 0.00000 32 2S 0.00000 0.00028 0.00002 0.00000 0.00000 33 3PX 0.00029 0.00000 0.00000 0.00017 -0.00002 34 3PY 0.00000 0.00019 0.00000 0.00000 -0.00001 35 3PZ 0.00000 0.00146 0.00028 0.00000 0.00001 36 4PX 0.00041 0.00000 0.00000 0.00025 -0.00066 37 4PY 0.00000 0.00000 0.00002 0.00000 -0.00026 38 4PZ 0.00000 0.00042 0.00009 0.00000 0.00035 16 17 18 19 20 16 2S 0.87223 17 3PX 0.00000 0.48295 18 3PY 0.00000 0.00000 0.48941 19 3PZ 0.00000 0.00000 0.00000 0.66385 20 4PX 0.00000 0.26155 0.00000 0.00000 0.28640 21 4PY 0.00000 0.00000 0.28979 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.42415 0.00000 23 3 I 1S 0.00000 0.00001 -0.00001 -0.00002 0.00041 24 2S 0.00011 0.00035 -0.00025 -0.00052 0.00188 25 3PX -0.00054 -0.00008 -0.00031 -0.00008 -0.00053 26 3PY -0.00020 -0.00001 -0.00022 -0.00024 0.00055 27 3PZ 0.00031 0.00007 -0.00023 -0.00005 0.00138 28 4PX -0.00286 -0.00062 -0.00402 -0.00089 -0.00034 29 4PY -0.00104 0.00020 -0.00225 -0.00275 0.00234 30 4PZ 0.00171 0.00143 -0.00190 -0.00038 0.00484 31 4 I 1S 0.00000 0.00001 -0.00001 -0.00002 0.00041 32 2S 0.00011 0.00035 -0.00025 -0.00052 0.00188 33 3PX -0.00054 -0.00008 -0.00031 -0.00008 -0.00053 34 3PY -0.00020 -0.00001 -0.00022 -0.00024 0.00055 35 3PZ 0.00031 0.00007 -0.00023 -0.00005 0.00138 36 4PX -0.00286 -0.00062 -0.00402 -0.00089 -0.00034 37 4PY -0.00104 0.00020 -0.00225 -0.00275 0.00234 38 4PZ 0.00171 0.00143 -0.00190 -0.00038 0.00484 21 22 23 24 25 21 4PY 0.33753 22 4PZ 0.00000 0.51844 23 3 I 1S -0.00033 -0.00063 0.32201 24 2S -0.00127 -0.00280 0.42730 0.87227 25 3PX -0.00362 -0.00098 0.00000 0.00000 0.65620 26 3PY -0.00195 -0.00312 0.00000 0.00000 0.00000 27 3PZ -0.00232 -0.00058 0.00000 0.00000 0.00000 28 4PX -0.01098 -0.00285 0.00000 0.00000 0.41721 29 4PY -0.00451 -0.00804 0.00000 0.00000 0.00000 30 4PZ -0.00480 -0.00056 0.00000 0.00000 0.00000 31 4 I 1S -0.00033 -0.00063 0.00000 0.00000 0.00000 32 2S -0.00127 -0.00280 0.00000 0.00011 0.00000 33 3PX -0.00362 -0.00098 0.00000 0.00000 -0.00002 34 3PY -0.00195 -0.00312 0.00000 0.00000 0.00000 35 3PZ -0.00232 -0.00058 -0.00002 -0.00042 0.00000 36 4PX -0.01098 -0.00285 0.00000 0.00000 -0.00045 37 4PY -0.00451 -0.00804 0.00000 0.00000 0.00000 38 4PZ -0.00480 -0.00056 -0.00056 -0.00217 0.00000 26 27 28 29 30 26 3PY 0.56576 27 3PZ 0.00000 0.41433 28 4PX 0.00000 0.00000 0.50680 29 4PY 0.33699 0.00000 0.00000 0.39470 30 4PZ 0.00000 0.22115 0.00000 0.00000 0.24055 31 4 I 1S 0.00000 -0.00002 0.00000 0.00000 -0.00056 32 2S 0.00000 -0.00042 0.00000 0.00000 -0.00217 33 3PX 0.00000 0.00000 -0.00045 0.00000 0.00000 34 3PY 0.00002 0.00000 0.00000 0.00086 0.00000 35 3PZ 0.00000 -0.00115 0.00000 0.00000 -0.01158 36 4PX 0.00000 0.00000 -0.00161 0.00000 0.00000 37 4PY 0.00086 0.00000 0.00000 0.00404 0.00000 38 4PZ 0.00000 -0.01158 0.00000 0.00000 -0.02730 31 32 33 34 35 31 4 I 1S 0.32201 32 2S 0.42730 0.87227 33 3PX 0.00000 0.00000 0.65620 34 3PY 0.00000 0.00000 0.00000 0.56576 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.41433 36 4PX 0.00000 0.00000 0.41721 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.33699 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.22115 36 37 38 36 4PX 0.50680 37 4PY 0.00000 0.39470 38 4PZ 0.00000 0.00000 0.24055 Gross orbital populations: 1 1 1 N 1S 1.99786 2 2S 0.88654 3 2PX 0.73669 4 2PY 0.66802 5 2PZ 0.61760 6 3S 1.10126 7 3PX 0.61893 8 3PY 0.57426 9 3PZ 0.54149 10 4D 0 0.00450 11 4D+1 0.00285 12 4D-1 0.00770 13 4D+2 0.00377 14 4D-2 0.00404 15 2 I 1S 0.73786 16 2S 1.23566 17 3PX 0.81165 18 3PY 0.82608 19 3PZ 1.08051 20 4PX 0.54579 21 4PY 0.60710 22 4PZ 0.90050 23 3 I 1S 0.73785 24 2S 1.23562 25 3PX 1.06801 26 3PY 0.93504 27 3PZ 0.71527 28 4PX 0.89475 29 4PY 0.70932 30 4PZ 0.44882 31 4 I 1S 0.73785 32 2S 1.23562 33 3PX 1.06801 34 3PY 0.93504 35 3PZ 0.71527 36 4PX 0.89475 37 4PY 0.70932 38 4PZ 0.44882 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537536 0.076026 0.075966 0.075966 2 I 0.076026 6.778410 -0.054640 -0.054640 3 I 0.075966 -0.054640 6.777904 -0.054555 4 I 0.075966 -0.054640 -0.054555 6.777904 Mulliken charges: 1 1 N -0.765494 2 I 0.254844 3 I 0.255325 4 I 0.255325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765494 2 I 0.254844 3 I 0.255325 4 I 0.255325 APT charges: 1 1 N 0.637032 2 I -0.212619 3 I -0.212207 4 I -0.212207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637032 2 I -0.212619 3 I -0.212207 4 I -0.212207 Electronic spatial extent (au): = 476.2287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0963 Y= -0.7151 Z= 0.0000 Tot= 1.3088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3996 YY= -63.6156 ZZ= -61.5655 XY= -3.1364 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5394 YY= 0.2446 ZZ= 2.2947 XY= -3.1364 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0827 YYY= -0.0794 ZZZ= 0.0000 XYY= -9.1560 XXY= 5.9259 XXZ= 0.0000 XZZ= 2.8224 YZZ= -18.4788 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.4818 YYYY= -636.8183 ZZZZ= -804.6167 XXXY= 157.0199 XXXZ= 0.0000 YYYX= 146.4771 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.3917 XXZZ= -209.3754 YYZZ= -230.3735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 48.2263 N-N= 5.726234202233D+01 E-N=-3.074519855339D+02 KE= 6.374461316049D+01 Symmetry A' KE= 5.774228822587D+01 Symmetry A" KE= 6.002324934619D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.470677 22.065430 2 O -0.877755 1.502209 3 O -0.700818 0.420050 4 O -0.700747 0.419972 5 O -0.635010 0.892971 6 O -0.422837 0.988404 7 O -0.422781 0.988311 8 O -0.375691 0.985816 9 O -0.302344 0.505178 10 O -0.302312 0.505338 11 O -0.281007 0.532596 12 O -0.280971 0.532643 13 O -0.267697 0.554934 14 O -0.257582 0.978453 15 V -0.168995 1.205611 16 V -0.090548 1.376573 17 V -0.090437 1.376676 18 V 0.341214 0.849476 19 V 0.346702 0.936270 20 V 0.346708 0.936599 21 V 0.365176 0.855203 22 V 0.365226 0.855290 23 V 0.369048 0.971385 24 V 0.403429 0.867137 25 V 0.403450 0.867126 26 V 0.445696 0.886890 27 V 0.690183 2.727924 28 V 0.780469 2.861556 29 V 0.780600 2.861459 30 V 0.994675 3.097755 31 V 1.629861 2.816473 32 V 1.629889 2.816482 33 V 1.676881 2.863224 34 V 1.705568 2.961664 35 V 1.705670 2.961883 36 V 8.592448 2.420646 37 V 10.078560 2.657004 38 V 10.079380 2.657085 Total kinetic energy from orbitals= 6.374461316049D+01 Exact polarizability: 37.838 -38.040 71.606 0.000 0.000 96.362 Approx polarizability: 64.520 -58.655 116.543 0.000 0.000 154.750 ******************************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 FREQ JOB 1 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 -14.38217 2 N 1 S Val( 2S) 1.86182 -0.81097 3 N 1 S Ryd( 3S) 0.00133 1.02274 4 N 1 px Val( 2p) 1.40774 -0.30796 5 N 1 px Ryd( 3p) 0.00071 0.71032 6 N 1 py Val( 2p) 1.31463 -0.31202 7 N 1 py Ryd( 3p) 0.00080 0.76492 8 N 1 pz Val( 2p) 1.24627 -0.31500 9 N 1 pz Ryd( 3p) 0.00087 0.80509 10 N 1 dxy Ryd( 3d) 0.00168 1.66697 11 N 1 dxz Ryd( 3d) 0.00086 1.62999 12 N 1 dyz Ryd( 3d) 0.00204 1.67766 13 N 1 dx2y2 Ryd( 3d) 0.00147 1.64472 14 N 1 dz2 Ryd( 3d) 0.00110 1.65541 15 I 2 S Val( 5S) 1.94404 -0.66379 16 I 2 S Ryd( 6S) 0.00026 9.44871 17 I 2 px Val( 5p) 1.35095 -0.25992 18 I 2 px Ryd( 6p) 0.00221 0.40726 19 I 2 py Val( 5p) 1.43820 -0.27310 20 I 2 py Ryd( 6p) 0.00124 0.43073 21 I 2 pz Val( 5p) 1.98222 -0.29143 22 I 2 pz Ryd( 6p) 0.00080 0.41285 23 I 3 S Val( 5S) 1.94394 -0.66379 24 I 3 S Ryd( 6S) 0.00026 9.44839 25 I 3 px Val( 5p) 1.96114 -0.29027 26 I 3 px Ryd( 6p) 0.00054 0.39742 27 I 3 py Val( 5p) 1.64218 -0.27492 28 I 3 py Ryd( 6p) 0.00156 0.41241 29 I 3 pz Val( 5p) 1.16763 -0.25931 30 I 3 pz Ryd( 6p) 0.00217 0.44087 31 I 4 S Val( 5S) 1.94394 -0.66379 32 I 4 S Ryd( 6S) 0.00026 9.44839 33 I 4 px Val( 5p) 1.96114 -0.29027 34 I 4 px Ryd( 6p) 0.00054 0.39742 35 I 4 py Val( 5p) 1.64218 -0.27492 36 I 4 py Ryd( 6p) 0.00156 0.41241 37 I 4 pz Val( 5p) 1.16763 -0.25931 38 I 4 pz Ryd( 6p) 0.00217 0.44087 [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 -0.84127 1.99995 5.83046 0.01085 7.84127 I 2 0.28008 46.00000 6.71541 0.00451 52.71992 I 3 0.28059 46.00000 6.71489 0.00452 52.71941 I 4 0.28059 46.00000 6.71489 0.00452 52.71941 ======================================================================= * Total * 0.00000 139.99995 25.97566 0.02439 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97566 ( 99.9064% of 26) Natural Minimal Basis 165.97561 ( 99.9853% of 166) Natural Rydberg Basis 0.02439 ( 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) 1.90 165.80397 0.19603 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 25.80401 ( 99.246% of 26) ================== ============================ Total Lewis 165.80397 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18658 ( 0.112% of 166) Rydberg non-Lewis 0.00946 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19603 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99848) BD ( 1) N 1 - I 2 ( 62.84%) 0.7927* N 1 s( 6.91%)p13.45( 92.96%)d 0.02( 0.12%) 0.0000 -0.2627 -0.0104 0.8755 0.0000 -0.4039 0.0028 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0260 0.0176 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.29( 95.88%) -0.2023 -0.0156 -0.7189 0.0476 0.6623 -0.0330 0.0000 0.0000 2. (1.99848) BD ( 1) N 1 - I 3 ( 62.85%) 0.7928* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 -0.2630 -0.0104 0.2086 0.0019 0.6220 -0.0001 -0.7065 0.0020 -0.0142 0.0138 0.0269 0.0103 -0.0049 ( 37.15%) 0.6095* I 3 s( 4.12%)p23.25( 95.88%) -0.2025 -0.0157 0.0553 0.0038 -0.5285 0.0344 0.8204 -0.0465 3. (1.99848) BD ( 1) N 1 - I 4 ( 62.85%) 0.7928* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 -0.2630 -0.0104 0.2086 0.0019 0.6220 -0.0001 0.7065 -0.0020 -0.0142 -0.0138 -0.0269 0.0103 -0.0049 ( 37.15%) 0.6095* I 4 s( 4.12%)p23.25( 95.88%) -0.2025 -0.0157 0.0553 0.0038 -0.5285 0.0344 -0.8204 0.0465 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. (1.99888) LP ( 1) N 1 s( 79.23%)p 0.26( 20.72%)d 0.00( 0.05%) 0.0000 0.8901 -0.0047 0.3814 0.0100 0.2482 0.0065 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0075 0.0107 6. (1.99963) LP ( 1) I 2 s( 83.30%)p 0.20( 16.70%) 0.9127 -0.0014 -0.3843 0.0034 -0.1390 -0.0069 0.0000 0.0000 7. (1.98249) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0118 8. (1.95461) LP ( 3) I 2 s( 12.61%)p 6.93( 87.39%) 0.3551 0.0005 0.5773 0.0051 0.7352 0.0086 0.0000 0.0000 9. (1.99963) LP ( 1) I 3 s( 83.31%)p 0.20( 16.69%) 0.9128 -0.0014 -0.3079 -0.0028 -0.2559 0.0027 0.0806 -0.0066 10. (1.98239) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0003 0.0000 -0.4720 -0.0056 0.7262 0.0086 0.4997 0.0059 11. (1.95446) LP ( 3) I 3 s( 12.58%)p 6.95( 87.42%) 0.3548 0.0005 0.8242 0.0087 0.3558 0.0030 0.2612 0.0038 12. (1.99963) LP ( 1) I 4 s( 83.31%)p 0.20( 16.69%) 0.9128 -0.0014 -0.3079 -0.0028 -0.2559 0.0027 -0.0806 0.0066 13. (1.98239) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0003 0.0000 -0.4720 -0.0056 0.7262 0.0086 -0.4997 -0.0059 14. (1.95446) LP ( 3) I 4 s( 12.58%)p 6.95( 87.42%) 0.3548 0.0005 0.8242 0.0087 0.3558 0.0030 -0.2612 -0.0038 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.80%)d 0.26( 19.65%) 0.0000 -0.0083 0.8749 0.0080 -0.1622 0.0052 -0.1075 0.0000 0.0000 -0.3503 0.0000 0.0000 -0.1551 0.2230 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.78%)d 0.39( 28.22%) 0.0000 0.0000 0.0020 0.0051 -0.4620 -0.0078 0.7101 0.0000 0.0000 -0.2489 0.0000 0.0000 -0.0962 -0.4594 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.84%)d 0.39( 28.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8476 0.0000 0.2778 -0.4521 0.0000 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.22%)d 3.95( 79.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.4496 0.0000 0.8284 -0.3339 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.35%)d 3.91( 79.65%) 0.0000 0.0000 0.0001 0.0011 -0.2433 -0.0018 0.3799 0.0000 0.0000 0.1276 0.0000 0.0000 0.6151 0.6339 20. (0.00031) RY*( 6) N 1 s( 3.01%)p31.92( 96.20%)d 0.26( 0.78%) 0.0000 -0.0112 0.1732 -0.0051 0.8233 -0.0034 0.5331 0.0000 0.0000 -0.0709 0.0000 0.0000 -0.0324 0.0421 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.06%)d11.41( 91.94%) 0.0000 0.0000 0.0004 -0.0228 -0.1523 0.0350 0.2358 0.0000 0.0000 0.5434 0.0000 0.0000 -0.6986 0.3689 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.12%)d11.32( 91.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2819 0.0000 0.4859 0.8262 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.43%)p 0.00( 0.06%)d 3.89( 79.51%) 24. (0.00070) RY*( 1) I 2 s( 8.15%)p11.26( 91.85%) -0.0062 0.2855 -0.0461 -0.8026 0.0384 0.5203 0.0000 0.0000 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9999 26. (0.00026) RY*( 3) I 2 s( 17.09%)p 4.85( 82.91%) -0.0004 0.4134 -0.0072 0.5943 -0.0065 0.6898 0.0000 0.0000 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.12%)p11.32( 91.88%) -0.0062 0.2848 0.0008 -0.0898 -0.0337 -0.5793 0.0497 0.7560 29. (0.00053) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0056 0.4725 0.0086 -0.7257 0.0059 -0.5000 30. (0.00027) RY*( 3) I 3 s( 17.11%)p 4.84( 82.89%) -0.0004 0.4136 -0.0085 0.8020 -0.0047 0.3692 -0.0012 0.2222 31. (0.00001) RY*( 4) I 3 s( 74.75%)p 0.34( 25.25%) 32. (0.00070) RY*( 1) I 4 s( 8.12%)p11.32( 91.88%) -0.0062 0.2848 0.0008 -0.0898 -0.0337 -0.5793 -0.0497 -0.7560 33. (0.00053) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0056 0.4725 0.0086 -0.7257 -0.0059 0.5000 34. (0.00027) RY*( 3) I 4 s( 17.11%)p 4.84( 82.89%) -0.0004 0.4136 -0.0085 0.8020 -0.0047 0.3692 0.0012 -0.2222 35. (0.00001) RY*( 4) I 4 s( 74.75%)p 0.34( 25.25%) 36. (0.06228) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.91%)p13.45( 92.96%)d 0.02( 0.12%) 0.0000 0.2627 0.0104 -0.8755 0.0000 0.4039 -0.0028 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0260 -0.0176 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.29( 95.88%) 0.2023 0.0156 0.7189 -0.0476 -0.6623 0.0330 0.0000 0.0000 37. (0.06215) BD*( 1) N 1 - I 3 ( 37.15%) 0.6095* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 0.2630 0.0104 -0.2086 -0.0019 -0.6220 0.0001 0.7065 -0.0020 0.0142 -0.0138 -0.0269 -0.0103 0.0049 ( 62.85%) -0.7928* I 3 s( 4.12%)p23.25( 95.88%) 0.2025 0.0157 -0.0553 -0.0038 0.5285 -0.0344 -0.8204 0.0465 38. (0.06215) BD*( 1) N 1 - I 4 ( 37.15%) 0.6095* N 1 s( 6.93%)p13.42( 92.95%)d 0.02( 0.12%) 0.0000 0.2630 0.0104 -0.2086 -0.0019 -0.6220 0.0001 -0.7065 0.0020 0.0142 0.0138 0.0269 -0.0103 0.0049 ( 62.85%) -0.7928* I 4 s( 4.12%)p23.25( 95.88%) 0.2025 0.0157 -0.0553 -0.0038 0.5285 -0.0344 0.8204 -0.0465 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 90.0 141.0 90.0 155.4 14.4 90.0 316.9 4.2 2. BD ( 1) N 1 - I 3 34.5 270.0 43.0 251.3 14.4 147.3 96.8 4.2 3. BD ( 1) N 1 - I 4 145.5 270.0 137.0 251.3 14.4 32.7 96.8 4.2 7. LP ( 2) I 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 90.0 51.9 -- -- -- -- 10. LP ( 2) I 3 -- -- 60.0 123.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 73.7 23.3 -- -- -- -- 13. LP ( 2) I 4 -- -- 120.0 123.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 106.3 23.3 -- -- -- -- 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 1.11 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.11 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.11 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.34 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99848 -0.49973 2. BD ( 1) N 1 - I 3 1.99848 -0.49998 3. BD ( 1) N 1 - I 4 1.99848 -0.49998 4. CR ( 1) N 1 1.99995 -14.38208 5. LP ( 1) N 1 1.99888 -0.67792 6. LP ( 1) I 2 1.99963 -0.61193 7. LP ( 2) I 2 1.98249 -0.29153 37(v),38(v) 8. LP ( 3) I 2 1.95461 -0.33449 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61202 10. LP ( 2) I 3 1.98239 -0.29156 38(v),36(v) 11. LP ( 3) I 3 1.95446 -0.33444 38(v),36(v) 12. LP ( 1) I 4 1.99963 -0.61202 13. LP ( 2) I 4 1.98239 -0.29156 37(v),36(v) 14. LP ( 3) I 4 1.95446 -0.33444 37(v),36(v) 15. RY*( 1) N 1 0.00136 1.09021 16. RY*( 2) N 1 0.00104 0.98355 17. RY*( 3) N 1 0.00104 0.98312 18. RY*( 4) N 1 0.00037 1.48678 19. RY*( 5) N 1 0.00037 1.48589 20. RY*( 6) N 1 0.00031 0.68886 21. RY*( 7) N 1 0.00022 1.64377 22. RY*( 8) N 1 0.00022 1.64360 23. RY*( 9) N 1 0.00000 1.57347 24. RY*( 1) I 2 0.00070 1.52278 25. RY*( 2) I 2 0.00052 0.41295 26. RY*( 3) I 2 0.00026 1.99219 27. RY*( 4) I 2 0.00001 6.75991 28. RY*( 1) I 3 0.00070 1.51817 29. RY*( 2) I 3 0.00053 0.41290 30. RY*( 3) I 3 0.00027 1.99501 31. RY*( 4) I 3 0.00001 6.76126 32. RY*( 1) I 4 0.00070 1.51817 33. RY*( 2) I 4 0.00053 0.41290 34. RY*( 3) I 4 0.00027 1.99501 35. RY*( 4) I 4 0.00001 6.76126 36. BD*( 1) N 1 - I 2 0.06228 -0.09529 37. BD*( 1) N 1 - I 3 0.06215 -0.09510 38. BD*( 1) N 1 - I 4 0.06215 -0.09510 ------------------------------- Total Lewis 165.80397 ( 99.8819%) Valence non-Lewis 0.18658 ( 0.1124%) Rydberg non-Lewis 0.00946 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 2 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 --- -7.1402 -4.8083 -3.3178 -0.0004 -0.0003 -0.0001 Low frequencies --- 101.0869 101.1948 148.1919 Diagonal vibrational polarizability: 4.6205196 9.1421753 12.4467342 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 A' A" A' Frequencies -- 101.0869 101.1947 148.1918 Red. masses -- 115.7854 115.7935 104.3896 Frc consts -- 0.6971 0.6986 1.3507 IR Inten -- 1.0163 1.0129 0.8864 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 -0.26 0.00 0.00 0.00 -0.31 -0.37 -0.24 0.00 2 53 0.29 -0.45 0.00 0.00 0.00 0.56 -0.27 0.44 0.00 3 53 -0.15 0.24 0.47 -0.26 0.39 -0.26 0.15 -0.21 0.45 4 53 -0.15 0.24 -0.47 0.26 -0.39 -0.26 0.15 -0.21 -0.45 4 5 6 A' A" A' Frequencies -- 359.8243 468.9150 468.9363 Red. masses -- 14.8237 14.7172 14.7174 Frc consts -- 1.1308 1.9066 1.9068 IR Inten -- 1.0958 79.9479 79.8512 Atom AN X Y Z X Y Z X Y Z 1 7 0.84 0.54 0.00 0.00 0.00 1.00 -0.54 0.84 0.00 2 53 -0.05 0.01 0.00 0.00 0.00 -0.01 0.05 -0.04 0.00 3 53 -0.02 -0.03 0.03 0.01 0.03 -0.05 0.00 -0.03 0.02 4 53 -0.02 -0.03 -0.03 -0.01 -0.03 -0.05 0.00 -0.03 -0.02 ------------------- - 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 -- 2951.965592952.885405860.96501 X 0.00000 -0.54507 0.83839 Y 0.00000 0.83839 0.54507 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02934 0.02933 0.01478 Rotational constants (GHZ): 0.61137 0.61118 0.30793 Zero-point vibrational energy 9858.1 (Joules/Mol) 2.35615 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.44 145.60 213.21 517.71 674.66 (Kelvin) 674.69 Zero-point correction= 0.003755 (Hartree/Particle) Thermal correction to Energy= 0.009545 Thermal correction to Enthalpy= 0.010490 Thermal correction to Gibbs Free Energy= -0.031453 Sum of electronic and zero-point Energies= -88.804901 Sum of electronic and thermal Energies= -88.799110 Sum of electronic and thermal Enthalpies= -88.798166 Sum of electronic and thermal Free Energies= -88.840109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.990 15.956 88.276 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 32.302 Vibrational 4.212 9.994 12.164 Vibration 1 0.604 1.948 3.433 Vibration 2 0.604 1.948 3.431 Vibration 3 0.618 1.905 2.695 Vibration 4 0.734 1.555 1.123 Vibration 5 0.826 1.319 0.741 Vibration 6 0.826 1.319 0.741 Q Log10(Q) Ln(Q) Total Bot 0.293412D+15 14.467478 33.312599 Total V=0 0.156511D+17 16.194544 37.289315 Vib (Bot) 0.372053D+00 -0.429395 -0.988718 Vib (Bot) 1 0.202978D+01 0.307450 0.707929 Vib (Bot) 2 0.202758D+01 0.306977 0.706842 Vib (Bot) 3 0.136900D+01 0.136403 0.314079 Vib (Bot) 4 0.509449D+00 -0.292899 -0.674426 Vib (Bot) 5 0.360040D+00 -0.443649 -1.021539 Vib (Bot) 6 0.360018D+00 -0.443676 -1.021602 Vib (V=0) 0.198459D+02 1.297671 2.987998 Vib (V=0) 1 0.259046D+01 0.413377 0.951835 Vib (V=0) 2 0.258832D+01 0.413018 0.951008 Vib (V=0) 3 0.195745D+01 0.291690 0.671641 Vib (V=0) 4 0.121382D+01 0.084154 0.193772 Vib (V=0) 5 0.111614D+01 0.047719 0.109877 Vib (V=0) 6 0.111613D+01 0.047714 0.109865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.255864D+07 6.408010 14.754988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010356 0.000133300 0.000000000 2 53 0.000005559 0.000019669 0.000000000 3 53 0.000002399 -0.000076485 0.000045929 4 53 0.000002399 -0.000076485 -0.000045929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133300 RMS 0.000053404 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 0.07805 Y1 -0.02076 0.09685 Z1 0.00000 0.00000 0.11023 X2 -0.05051 0.02847 0.00000 0.05066 Y2 0.02056 -0.02882 0.00000 -0.04113 0.04836 Z2 0.00000 0.00000 -0.01587 0.00000 0.00000 X3 -0.01377 -0.00385 0.00747 -0.00008 0.01028 Y3 0.00010 -0.03401 0.02654 0.00633 -0.00977 Z3 0.00171 0.02276 -0.04718 -0.00643 0.00863 X4 -0.01377 -0.00385 -0.00747 -0.00008 0.01028 Y4 0.00010 -0.03401 -0.02654 0.00633 -0.00977 Z4 -0.00171 -0.02276 -0.04718 0.00643 -0.00863 Z2 X3 Y3 Z3 X4 Z2 0.01888 X3 -0.00891 0.01103 Y3 0.00826 -0.00713 0.03694 Z3 -0.00151 0.00308 -0.03310 0.06970 X4 0.00891 0.00282 0.00070 0.00164 0.01103 Y4 -0.00826 0.00070 0.00684 0.00170 -0.00713 Z4 -0.00151 -0.00164 -0.00170 -0.02102 -0.00308 Y4 Z4 Y4 0.03694 Z4 0.03310 0.06970 ITU= 0 Eigenvalues --- 0.04481 0.04489 0.06691 0.13907 0.17153 Eigenvalues --- 0.17155 Angle between quadratic step and forces= 29.66 degrees. ClnCor: largest displacement from symmetrization is 1.40D-14 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02415 -0.00001 0.00000 -0.00006 -0.00006 1.02409 Y1 0.66456 0.00013 0.00000 0.00110 0.00110 0.66566 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.18356 0.00001 0.00000 -0.00024 -0.00024 -2.18380 Y2 3.26007 0.00002 0.00000 0.00041 0.00041 3.26049 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.02415 0.00000 0.00000 0.00015 0.00015 1.02430 Y3 -1.67392 -0.00008 0.00000 -0.00076 -0.00076 -1.67468 Z3 3.39826 0.00005 0.00000 -0.00010 -0.00010 3.39817 X4 1.02415 0.00000 0.00000 0.00015 0.00015 1.02430 Y4 -1.67392 -0.00008 0.00000 -0.00076 -0.00076 -1.67468 Z4 -3.39826 -0.00005 0.00000 0.00010 0.00010 -3.39817 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.312721D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|Gen|I3N1|JC8717|01-May- 2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput inte gral=grid=ultrafine pseudo=read||NI3 FREQ JOB 1||0,1|N,0.541956,0.3516 7,0.|I,-1.155492,1.725156,0.|I,0.541956,-0.885802,1.798284|I,0.541956, -0.885802,-1.798284||Version=EM64W-G09RevD.01|State=1-A'|HF=-88.808655 8|RMSD=5.476e-009|RMSF=5.340e-005|ZeroPoint=0.0037548|Thermal=0.009545 5|Dipole=-0.4312984,-0.2813234,0.|DipoleDeriv=0.2061646,-0.5323525,0., -0.5324048,0.6791095,0.,0.,0.,1.0258224,-0.405726,0.5385531,0.,0.38624 76,-0.3061015,0.,0.,0.,0.0739711,0.0997807,-0.0031003,0.0284688,0.0730 786,-0.186504,0.4482412,-0.0822597,0.3761869,-0.5498968,0.0997807,-0.0 031003,-0.0284688,0.0730786,-0.186504,-0.4482412,0.0822597,-0.3761869, -0.5498968|Polar=37.8382801,-38.0404676,71.6062037,0.,0.,96.3617751|PG =CS [SG(I1N1),X(I2)]|NImag=0||0.07804631,-0.02076444,0.09684622,0.,0., 0.11022564,-0.05050665,0.02846799,0.,0.05066081,0.02055844,-0.02882141 ,0.,-0.04112810,0.04836201,0.,0.,-0.01587242,0.,0.,0.01888274,-0.01376 983,-0.00385177,0.00747172,-0.00007708,0.01028483,-0.00890899,0.011028 49,0.00010300,-0.03401241,0.02653750,0.00633006,-0.00977030,0.00826317 ,-0.00713030,0.03693919,0.00170684,0.02276398,-0.04717661,-0.00643143, 0.00863471,-0.00150516,0.00308093,-0.03309968,0.06970182,-0.01376983,- 0.00385177,-0.00747172,-0.00007708,0.01028483,0.00890899,0.00281843,0. 00069724,0.00164366,0.01102849,0.00010300,-0.03401241,-0.02653750,0.00 633006,-0.00977030,-0.00826317,0.00069724,0.00684352,0.00170099,-0.007 13030,0.03693919,-0.00170684,-0.02276398,-0.04717661,0.00643143,-0.008 63471,-0.00150516,-0.00164366,-0.00170099,-0.02102006,-0.00308093,0.03 309968,0.06970182||0.00001036,-0.00013330,0.,-0.00000556,-0.00001967,0 .,-0.00000240,0.00007648,-0.00004593,-0.00000240,0.00007648,0.00004593 |||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 12:46:30 2019.