Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8024. 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=\\icnas2.cc.ic.ac.uk\qz3617\Desktop\Computational lab MO\chk.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read ------------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ------------- ZQR_NI3_ferqq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64606 I 0. 2.07639 -0.02844 I 1.7982 -1.03819 -0.02844 I -1.7982 -1.03819 -0.02844 Add virtual bond connecting atoms I3 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I4 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I2 and N1 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1832 estimate D2E/DX2 ! ! R2 R(1,3) 2.1832 estimate D2E/DX2 ! ! R3 R(1,4) 2.1832 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.9051 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.9051 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.9051 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 123.6954 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646064 2 53 0 0.000000 2.076386 -0.028443 3 53 0 1.798203 -1.038193 -0.028443 4 53 0 -1.798203 -1.038193 -0.028443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183195 0.000000 3 I 2.183195 3.596406 0.000000 4 I 2.183195 3.596406 3.596406 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 0.646064 2 53 0 0.000000 2.076386 -0.028443 3 53 0 1.798203 -1.038193 -0.028443 4 53 0 -1.798203 -1.038193 -0.028443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112334 0.6112334 0.3079050 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 57.2604996446 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) = -88.8085878296 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3932 ********************************************************************** 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 -- -14.47070 -0.87774 -0.70078 -0.70078 -0.63502 Alpha occ. eigenvalues -- -0.42281 -0.42281 -0.37568 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28099 -0.28099 -0.26771 -0.25759 Alpha virt. eigenvalues -- -0.16901 -0.09051 -0.09051 0.34120 0.34671 Alpha virt. eigenvalues -- 0.34671 0.36520 0.36520 0.36904 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44570 0.69017 0.78053 0.78053 Alpha virt. eigenvalues -- 0.99464 1.62988 1.62988 1.67687 1.70560 Alpha virt. eigenvalues -- 1.70560 8.59248 10.07881 10.07881 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537408 0.075989 0.075989 0.075989 2 I 0.075989 6.778082 -0.054598 -0.054598 3 I 0.075989 -0.054598 6.778082 -0.054598 4 I 0.075989 -0.054598 -0.054598 6.778082 Mulliken charges: 1 1 N -0.765375 2 I 0.255125 3 I 0.255125 4 I 0.255125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765375 2 I 0.255125 3 I 0.255125 4 I 0.255125 Electronic spatial extent (au): = 476.2522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3087 Tot= 1.3087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5713 YY= -61.5713 ZZ= -68.4401 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2896 YY= 2.2896 ZZ= -4.5792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0292 ZZZ= -7.7528 XYY= 0.0000 XXY= -17.0292 XXZ= -7.7050 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7050 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.6445 YYYY= -804.6445 ZZZZ= -131.5463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9750 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2148 XXZZ= -171.5332 YYZZ= -171.5332 XXYZ= 9.9750 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.726049964456D+01 E-N=-3.074480249965D+02 KE= 6.374440039340D+01 Symmetry A' KE= 5.774212216095D+01 Symmetry A" KE= 6.002278232456D+00 ******************************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: ZQR_NI3_ferqq Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38219 2 N 1 S Val( 2S) 1.86187 -0.81099 3 N 1 S Ryd( 3S) 0.00133 1.02272 4 N 1 px Val( 2p) 1.24623 -0.31499 5 N 1 px Ryd( 3p) 0.00087 0.80494 6 N 1 py Val( 2p) 1.24623 -0.31499 7 N 1 py Ryd( 3p) 0.00087 0.80494 8 N 1 pz Val( 2p) 1.47603 -0.30500 9 N 1 pz Ryd( 3p) 0.00064 0.67038 10 N 1 dxy Ryd( 3d) 0.00102 1.65404 11 N 1 dxz Ryd( 3d) 0.00188 1.65358 12 N 1 dyz Ryd( 3d) 0.00188 1.65358 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65404 14 N 1 dz2 Ryd( 3d) 0.00135 1.65949 15 I 2 S Val( 5S) 1.94398 -0.66380 16 I 2 S Ryd( 6S) 0.00026 9.44842 17 I 2 px Val( 5p) 1.98215 -0.29145 18 I 2 px Ryd( 6p) 0.00080 0.41281 19 I 2 py Val( 5p) 0.89666 -0.24862 20 I 2 py Ryd( 6p) 0.00262 0.45026 21 I 2 pz Val( 5p) 1.89231 -0.28442 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94398 -0.66380 24 I 3 S Ryd( 6S) 0.00026 9.44842 25 I 3 px Val( 5p) 1.16803 -0.25933 26 I 3 px Ryd( 6p) 0.00217 0.44090 27 I 3 py Val( 5p) 1.71078 -0.28075 28 I 3 py Ryd( 6p) 0.00126 0.42217 29 I 3 pz Val( 5p) 1.89231 -0.28442 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94398 -0.66380 32 I 4 S Ryd( 6S) 0.00026 9.44842 33 I 4 px Val( 5p) 1.16803 -0.25933 34 I 4 px Ryd( 6p) 0.00217 0.44090 35 I 4 py Val( 5p) 1.71078 -0.28075 36 I 4 py Ryd( 6p) 0.00126 0.42217 37 I 4 pz Val( 5p) 1.89231 -0.28442 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 -0.84115 1.99995 5.83035 0.01085 7.84115 I 2 0.28038 46.00000 6.71510 0.00451 52.71962 I 3 0.28038 46.00000 6.71510 0.00451 52.71962 I 4 0.28038 46.00000 6.71510 0.00451 52.71962 ======================================================================= * 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) 1.90 165.80392 0.19608 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 25.80397 ( 99.246% of 26) ================== ============================ Total Lewis 165.80392 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18662 ( 0.112% of 166) Rydberg non-Lewis 0.00945 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19608 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99848) BD ( 1) N 1 - I 2 ( 62.85%) 0.7928* N 1 s( 6.92%)p13.43( 92.96%)d 0.02( 0.12%) 0.0000 0.2629 0.0104 0.0000 0.0000 0.8157 -0.0024 -0.5139 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.15%) 0.6095* I 2 s( 4.12%)p23.26( 95.88%) 0.2024 0.0156 0.0000 0.0000 -0.9471 0.0536 0.2417 -0.0219 2. (1.99848) BD ( 1) N 1 - I 3 ( 62.85%) 0.7928* N 1 s( 6.92%)p13.43( 92.96%)d 0.02( 0.12%) 0.0000 0.2629 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5139 -0.0016 -0.0150 -0.0263 0.0152 0.0087 0.0052 ( 37.15%) 0.6095* I 3 s( 4.12%)p23.26( 95.88%) 0.2024 0.0156 -0.8202 0.0465 0.4736 -0.0268 0.2417 -0.0219 3. (1.99848) BD ( 1) N 1 - I 4 ( 62.85%) 0.7928* N 1 s( 6.92%)p13.43( 92.96%)d 0.02( 0.12%) 0.0000 -0.2629 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5139 0.0016 -0.0150 -0.0263 -0.0152 -0.0087 -0.0052 ( 37.15%) 0.6095* I 4 s( 4.12%)p23.26( 95.88%) -0.2024 -0.0156 -0.8202 0.0465 -0.4736 0.0268 -0.2417 0.0219 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99888) LP ( 1) N 1 s( 79.24%)p 0.26( 20.71%)d 0.00( 0.05%) 0.0000 0.8902 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4550 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0215 6. (1.99963) LP ( 1) I 2 s( 83.31%)p 0.20( 16.69%) 0.9128 -0.0014 0.0000 0.0000 0.0932 -0.0077 -0.3976 -0.0009 7. (1.98242) 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. (1.95449) LP ( 3) I 2 s( 12.59%)p 6.95( 87.41%) 0.3548 0.0005 0.0000 0.0000 0.3017 0.0044 0.8849 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.31%)p 0.20( 16.69%) 0.9128 -0.0014 0.0807 -0.0066 -0.0466 0.0038 -0.3976 -0.0009 10. (1.98242) 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. (1.95449) LP ( 3) I 3 s( 12.59%)p 6.95( 87.41%) 0.3548 0.0005 0.2613 0.0038 -0.1508 -0.0022 0.8849 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.31%)p 0.20( 16.69%) 0.9128 -0.0014 -0.0807 0.0066 -0.0466 0.0038 -0.3976 -0.0009 13. (1.98242) 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. (1.95449) LP ( 3) I 4 s( 12.59%)p 6.95( 87.41%) 0.3548 0.0005 -0.2613 -0.0038 -0.1508 -0.0022 0.8849 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.79%)d 0.26( 19.64%) 0.0000 -0.0083 0.8750 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1945 0.0000 0.0000 0.0000 0.0000 -0.4432 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.82%)d 0.39( 28.18%) 0.0000 0.0000 0.0000 -0.0093 0.8474 0.0000 0.0000 0.0000 0.0000 -0.5307 -0.0132 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.82%)d 0.39( 28.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8474 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.5307 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 -0.0022 0.4504 0.0000 0.0000 0.0000 0.0000 0.7319 -0.5113 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.4504 0.0000 0.0000 0.0000 0.0000 -0.5113 0.7319 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.01%)p31.95( 96.21%)d 0.26( 0.78%) 0.0000 -0.0112 0.1732 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0886 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.08%)d11.38( 91.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2812 0.0000 0.0000 0.0000 0.0000 0.8585 0.4268 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.08%)d11.38( 91.92%) 0.0000 0.0000 0.0000 0.0418 0.2812 0.0000 0.0000 0.0000 0.0000 0.4268 0.8585 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.42%)p 0.00( 0.06%)d 3.89( 79.52%) 24. (0.00070) RY*( 1) I 2 s( 8.13%)p11.30( 91.87%) -0.0062 0.2850 0.0000 0.0000 0.0574 0.8734 -0.0177 -0.3903 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( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 0.0000 0.0000 -0.0015 0.2555 -0.0097 0.8739 27. (0.00001) RY*( 4) I 2 s( 74.76%)p 0.34( 25.24%) 28. (0.00070) RY*( 1) I 3 s( 8.13%)p11.30( 91.87%) -0.0062 0.2850 0.0497 0.7564 -0.0287 -0.4367 -0.0177 -0.3903 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( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 -0.0013 0.2213 0.0007 -0.1278 -0.0097 0.8739 31. (0.00001) RY*( 4) I 3 s( 74.76%)p 0.34( 25.24%) 32. (0.00070) RY*( 1) I 4 s( 8.13%)p11.30( 91.87%) -0.0062 0.2850 -0.0497 -0.7564 -0.0287 -0.4367 -0.0177 -0.3903 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( 17.10%)p 4.85( 82.90%) -0.0004 0.4135 0.0013 -0.2213 0.0007 -0.1278 -0.0097 0.8739 35. (0.00001) RY*( 4) I 4 s( 74.76%)p 0.34( 25.24%) 36. (0.06221) BD*( 1) N 1 - I 2 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.43( 92.96%)d 0.02( 0.12%) 0.0000 -0.2629 -0.0104 0.0000 0.0000 -0.8157 0.0024 0.5139 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.85%) -0.7928* I 2 s( 4.12%)p23.26( 95.88%) -0.2024 -0.0156 0.0000 0.0000 0.9471 -0.0536 -0.2417 0.0219 37. (0.06221) BD*( 1) N 1 - I 3 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.43( 92.96%)d 0.02( 0.12%) 0.0000 -0.2629 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5139 0.0016 0.0150 0.0263 -0.0152 -0.0087 -0.0052 ( 62.85%) -0.7928* I 3 s( 4.12%)p23.26( 95.88%) -0.2024 -0.0156 0.8202 -0.0465 -0.4736 0.0268 -0.2417 0.0219 38. (0.06221) BD*( 1) N 1 - I 4 ( 37.15%) 0.6095* N 1 s( 6.92%)p13.43( 92.96%)d 0.02( 0.12%) 0.0000 0.2629 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5139 -0.0016 0.0150 0.0263 0.0152 0.0087 0.0052 ( 62.85%) -0.7928* I 4 s( 4.12%)p23.26( 95.88%) 0.2024 0.0156 0.8202 -0.0465 0.4736 -0.0268 0.2417 -0.0219 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.0 90.0 122.4 90.0 14.4 76.2 270.0 4.2 2. BD ( 1) N 1 - I 3 108.0 330.0 122.4 330.0 14.4 76.2 150.0 4.2 3. BD ( 1) N 1 - I 4 108.0 210.0 122.4 210.0 14.4 76.2 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 18.9 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 18.9 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 18.9 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.11 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.11 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.34 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.11 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 -0.49987 2. BD ( 1) N 1 - I 3 1.99848 -0.49987 3. BD ( 1) N 1 - I 4 1.99848 -0.49987 4. CR ( 1) N 1 1.99995 -14.38210 5. LP ( 1) N 1 1.99888 -0.67798 6. LP ( 1) I 2 1.99963 -0.61202 7. LP ( 2) I 2 1.98242 -0.29155 37(v),38(v) 8. LP ( 3) I 2 1.95449 -0.33442 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61202 10. LP ( 2) I 3 1.98242 -0.29155 36(v),38(v) 11. LP ( 3) I 3 1.95449 -0.33442 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61202 13. LP ( 2) I 4 1.98242 -0.29155 36(v),37(v) 14. LP ( 3) I 4 1.95449 -0.33442 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09018 16. RY*( 2) N 1 0.00104 0.98328 17. RY*( 3) N 1 0.00104 0.98328 18. RY*( 4) N 1 0.00037 1.48633 19. RY*( 5) N 1 0.00037 1.48633 20. RY*( 6) N 1 0.00031 0.68884 21. RY*( 7) N 1 0.00022 1.64371 22. RY*( 8) N 1 0.00022 1.64371 23. RY*( 9) N 1 0.00000 1.57347 24. RY*( 1) I 2 0.00070 1.51964 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00027 1.99323 27. RY*( 4) I 2 0.00001 6.76163 28. RY*( 1) I 3 0.00070 1.51964 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00027 1.99323 31. RY*( 4) I 3 0.00001 6.76163 32. RY*( 1) I 4 0.00070 1.51964 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00027 1.99323 35. RY*( 4) I 4 0.00001 6.76163 36. BD*( 1) N 1 - I 2 0.06221 -0.09519 37. BD*( 1) N 1 - I 3 0.06221 -0.09519 38. BD*( 1) N 1 - I 4 0.06221 -0.09519 ------------------------------- Total Lewis 165.80392 ( 99.8819%) Valence non-Lewis 0.18662 ( 0.1124%) Rydberg non-Lewis 0.00945 ( 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= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000305709 2 53 0.000000000 0.000068478 -0.000101903 3 53 0.000059304 -0.000034239 -0.000101903 4 53 -0.000059304 -0.000034239 -0.000101903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305709 RMS 0.000107501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244675 RMS 0.000139988 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11497 R2 0.00000 0.11497 R3 0.00000 0.00000 0.11497 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.06971 0.11497 0.11497 0.11497 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.53111046D-06 EMin= 6.97128770D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00195056 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 ClnCor: largest displacement from symmetrization is 1.78D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12564 0.00010 0.00000 0.00084 0.00085 4.12649 R2 4.12564 0.00010 0.00000 0.00084 0.00085 4.12649 R3 4.12564 0.00010 0.00000 0.00084 0.00085 4.12649 A1 1.93566 -0.00002 0.00000 -0.00128 -0.00130 1.93436 A2 1.93566 -0.00016 0.00000 -0.00130 -0.00130 1.93436 A3 1.93566 -0.00016 0.00000 -0.00130 -0.00130 1.93436 D1 2.15889 -0.00024 0.00000 -0.00351 -0.00351 2.15538 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.004236 0.001800 NO RMS Displacement 0.001950 0.001200 NO Predicted change in Energy=-7.631882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648306 2 53 0 0.000000 2.075883 -0.029190 3 53 0 1.797768 -1.037942 -0.029190 4 53 0 -1.797768 -1.037942 -0.029190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183642 0.000000 3 I 2.183642 3.595536 0.000000 4 I 2.183642 3.595536 3.595536 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 0.648926 2 53 0 0.000000 2.075883 -0.028569 3 53 0 1.797768 -1.037942 -0.028569 4 53 0 -1.797768 -1.037942 -0.028569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114868 0.6114868 0.3080541 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2584347403 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.46D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\qz3617\Desktop\Computational lab MO\chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) 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. 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. SCF Done: E(RB3LYP) = -88.8085884514 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.3932 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000005396 2 53 0.000000000 0.000090698 0.000001799 3 53 0.000078547 -0.000045349 0.000001799 4 53 -0.000078547 -0.000045349 0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090698 RMS 0.000045385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096244 RMS 0.000074643 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.22D-07 DEPred=-7.63D-07 R= 8.15D-01 Trust test= 8.15D-01 RLast= 4.42D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10889 R2 -0.00608 0.10889 R3 -0.00608 -0.00608 0.10889 A1 0.02037 0.02037 0.02037 0.18186 A2 0.01919 0.01919 0.01919 -0.06567 0.20778 A3 0.01919 0.01919 0.01919 -0.06567 -0.04222 D1 -0.00154 -0.00154 -0.00154 0.00261 0.03919 A3 D1 A3 0.20778 D1 0.03919 0.06605 ITU= 0 0 Eigenvalues --- 0.07253 0.11497 0.11497 0.12330 0.25000 Eigenvalues --- 0.26638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.03783533D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84101 0.15899 Iteration 1 RMS(Cart)= 0.00071186 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 3.49D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12649 0.00009 -0.00013 0.00089 0.00076 4.12724 R2 4.12649 0.00009 -0.00013 0.00089 0.00076 4.12724 R3 4.12649 0.00009 -0.00013 0.00089 0.00076 4.12724 A1 1.93436 0.00001 0.00021 0.00002 0.00023 1.93459 A2 1.93436 0.00006 0.00021 0.00002 0.00023 1.93459 A3 1.93436 0.00006 0.00021 0.00002 0.00023 1.93459 D1 2.15538 0.00010 0.00056 0.00006 0.00061 2.15599 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-1.417536D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8308 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 110.8308 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 123.4942 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648306 2 53 0 0.000000 2.075883 -0.029190 3 53 0 1.797768 -1.037942 -0.029190 4 53 0 -1.797768 -1.037942 -0.029190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183642 0.000000 3 I 2.183642 3.595536 0.000000 4 I 2.183642 3.595536 3.595536 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 0.648926 2 53 0 0.000000 2.075883 -0.028569 3 53 0 1.797768 -1.037942 -0.028569 4 53 0 -1.797768 -1.037942 -0.028569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114868 0.6114868 0.3080541 ********************************************************************** 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 -- -14.47090 -0.87776 -0.70076 -0.70076 -0.63512 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37577 -0.30238 -0.30238 Alpha occ. eigenvalues -- -0.28093 -0.28093 -0.26768 -0.25781 Alpha virt. eigenvalues -- -0.16900 -0.09070 -0.09070 0.34123 0.34664 Alpha virt. eigenvalues -- 0.34664 0.36522 0.36522 0.36919 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44567 0.69021 0.78025 0.78025 Alpha virt. eigenvalues -- 0.99457 1.62981 1.62981 1.67655 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59184 10.08049 10.08049 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535798 0.076250 0.076250 0.076250 2 I 0.076250 6.778490 -0.054795 -0.054795 3 I 0.076250 -0.054795 6.778490 -0.054795 4 I 0.076250 -0.054795 -0.054795 6.778490 Mulliken charges: 1 1 N -0.764548 2 I 0.254849 3 I 0.254849 4 I 0.254849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764548 2 I 0.254849 3 I 0.254849 4 I 0.254849 Electronic spatial extent (au): = 476.2044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3118 Tot= 1.3118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5834 YY= -61.5834 ZZ= -68.4370 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2845 YY= 2.2845 ZZ= -4.5691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0057 ZZZ= -7.7894 XYY= 0.0000 XXY= -17.0057 XXZ= -7.7563 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7563 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4660 YYYY= -804.4660 ZZZZ= -131.6681 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0450 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1553 XXZZ= -171.4627 YYZZ= -171.4627 XXYZ= 10.0450 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725843474032D+01 E-N=-3.074425308353D+02 KE= 6.374389091198D+01 Symmetry A' KE= 5.774106189770D+01 Symmetry A" KE= 6.002829014282D+00 ******************************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: ZQR_NI3_ferqq Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38229 2 N 1 S Val( 2S) 1.86222 -0.81124 3 N 1 S Ryd( 3S) 0.00132 1.02252 4 N 1 px Val( 2p) 1.24616 -0.31499 5 N 1 px Ryd( 3p) 0.00087 0.80455 6 N 1 py Val( 2p) 1.24616 -0.31499 7 N 1 py Ryd( 3p) 0.00087 0.80455 8 N 1 pz Val( 2p) 1.47485 -0.30507 9 N 1 pz Ryd( 3p) 0.00064 0.67037 10 N 1 dxy Ryd( 3d) 0.00102 1.65393 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 1.65393 14 N 1 dz2 Ryd( 3d) 0.00135 1.65926 15 I 2 S Val( 5S) 1.94408 -0.66385 16 I 2 S Ryd( 6S) 0.00026 9.44932 17 I 2 px Val( 5p) 1.98222 -0.29147 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89770 -0.24874 20 I 2 py Ryd( 6p) 0.00261 0.45040 21 I 2 pz Val( 5p) 1.89144 -0.28440 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94408 -0.66385 24 I 3 S Ryd( 6S) 0.00026 9.44932 25 I 3 px Val( 5p) 1.16883 -0.25942 26 I 3 px Ryd( 6p) 0.00216 0.44100 27 I 3 py Val( 5p) 1.71109 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42222 29 I 3 pz Val( 5p) 1.89144 -0.28440 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94408 -0.66385 32 I 4 S Ryd( 6S) 0.00026 9.44932 33 I 4 px Val( 5p) 1.16883 -0.25942 34 I 4 px Ryd( 6p) 0.00216 0.44100 35 I 4 py Val( 5p) 1.71109 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42222 37 I 4 pz Val( 5p) 1.89144 -0.28440 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84017 1.99995 5.82938 0.01084 7.84017 I 2 0.28006 46.00000 6.71544 0.00451 52.71994 I 3 0.28006 46.00000 6.71544 0.00451 52.71994 I 4 0.28006 46.00000 6.71544 0.00451 52.71994 ======================================================================= * 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) 1.90 165.80467 0.19533 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 25.80472 ( 99.249% of 26) ================== ============================ Total Lewis 165.80467 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18590 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19533 ( 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( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5142 -0.0015 0.0000 0.0000 -0.0304 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9467 0.0536 0.2434 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5142 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 -0.8199 0.0464 0.4733 -0.0268 0.2434 -0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5142 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 -0.8199 0.0464 -0.4733 0.0268 -0.2434 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( 79.32%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8906 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4541 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%) 0.9128 -0.0014 0.0000 0.0000 0.0924 -0.0077 -0.3976 -0.0009 7. (1.98249) 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. (1.95466) LP ( 3) I 2 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.0000 0.0000 0.3032 0.0045 0.8844 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9128 -0.0014 0.0800 -0.0066 -0.0462 0.0038 -0.3976 -0.0009 10. (1.98249) 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. (1.95466) LP ( 3) I 3 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.2626 0.0039 -0.1516 -0.0022 0.8844 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9128 -0.0014 -0.0800 0.0066 -0.0462 0.0038 -0.3976 -0.0009 13. (1.98249) 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. (1.95466) LP ( 3) I 4 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 -0.2626 -0.0039 -0.1516 -0.0022 0.8844 0.0089 15. (0.00135) RY*( 1) N 1 s( 76.44%)p 0.05( 3.80%)d 0.26( 19.75%) 0.0000 -0.0083 0.8743 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1948 0.0000 0.0000 0.0000 0.0000 -0.4445 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0000 -0.0093 0.8480 0.0000 0.0000 0.0000 0.0000 -0.5298 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8480 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5298 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 0.7333 -0.5094 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 -0.5094 0.7333 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.04%)p31.66( 96.19%)d 0.25( 0.77%) 0.0000 -0.0112 0.1740 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0877 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.99%)d11.52( 92.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2795 0.0000 0.0000 0.0000 0.0000 0.8596 0.4256 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.99%)d11.52( 92.01%) 0.0000 0.0000 0.0000 0.0418 0.2795 0.0000 0.0000 0.0000 0.0000 0.4256 0.8596 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.52%)p 0.00( 0.06%)d 3.87( 79.42%) 24. (0.00070) RY*( 1) I 2 s( 8.20%)p11.20( 91.80%) -0.0062 0.2863 0.0000 0.0000 0.0573 0.8733 -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( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 0.0000 0.0000 -0.0017 0.2546 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.72%)p 0.34( 25.28%) 28. (0.00070) RY*( 1) I 3 s( 8.20%)p11.20( 91.80%) -0.0062 0.2863 0.0496 0.7563 -0.0286 -0.4366 -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( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 -0.0015 0.2205 0.0008 -0.1273 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.72%)p 0.34( 25.28%) 32. (0.00070) RY*( 1) I 4 s( 8.20%)p11.20( 91.80%) -0.0062 0.2863 -0.0496 -0.7563 -0.0286 -0.4366 -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( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 0.0015 -0.2205 0.0008 -0.1273 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.72%)p 0.34( 25.28%) 36. (0.06197) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5142 0.0015 0.0000 0.0000 0.0304 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9467 -0.0536 -0.2434 0.0220 37. (0.06197) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5142 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.8199 -0.0464 -0.4733 0.0268 -0.2434 0.0220 38. (0.06197) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5142 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.8199 -0.0464 0.4733 -0.0268 0.2434 -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 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 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 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 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 -0.67863 6. LP ( 1) I 2 1.99963 -0.61210 7. LP ( 2) I 2 1.98249 -0.29157 37(v),38(v) 8. LP ( 3) I 2 1.95466 -0.33442 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61210 10. LP ( 2) I 3 1.98249 -0.29157 36(v),38(v) 11. LP ( 3) I 3 1.95466 -0.33442 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61210 13. LP ( 2) I 4 1.98249 -0.29157 36(v),37(v) 14. LP ( 3) I 4 1.95466 -0.33442 36(v),37(v) 15. RY*( 1) N 1 0.00135 1.09072 16. RY*( 2) N 1 0.00104 0.98235 17. RY*( 3) N 1 0.00104 0.98235 18. RY*( 4) N 1 0.00037 1.48629 19. RY*( 5) N 1 0.00037 1.48629 20. RY*( 6) N 1 0.00031 0.68874 21. RY*( 7) N 1 0.00022 1.64419 22. RY*( 8) N 1 0.00022 1.64419 23. RY*( 9) N 1 0.00000 1.57261 24. RY*( 1) I 2 0.00070 1.52815 25. RY*( 2) I 2 0.00052 0.41292 26. RY*( 3) I 2 0.00027 1.98903 27. RY*( 4) I 2 0.00001 6.75837 28. RY*( 1) I 3 0.00070 1.52815 29. RY*( 2) I 3 0.00052 0.41292 30. RY*( 3) I 3 0.00027 1.98903 31. RY*( 4) I 3 0.00001 6.75837 32. RY*( 1) I 4 0.00070 1.52815 33. RY*( 2) I 4 0.00052 0.41292 34. RY*( 3) I 4 0.00027 1.98903 35. RY*( 4) I 4 0.00001 6.75837 36. BD*( 1) N 1 - I 2 0.06197 -0.09535 37. BD*( 1) N 1 - I 3 0.06197 -0.09535 38. BD*( 1) N 1 - I 4 0.06197 -0.09535 ------------------------------- Total Lewis 165.80467 ( 99.8823%) Valence non-Lewis 0.18590 ( 0.1120%) Rydberg non-Lewis 0.00943 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|Gen|I3N1|QZ3617|23-May- 2019|0||# opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo= read||ZQR_NI3_ferqq||0,1|N,0.,0.,0.6483057889|I,-0.000000012,2.0758834 977,-0.0291896394|I,1.7977678503,-1.0379417384,-0.0291896394|I,-1.7977 678383,-1.0379417593,-0.0291896394||Version=EM64W-G09RevD.01|State=1-A 1|HF=-88.8085885|RMSD=9.733e-009|RMSF=4.538e-005|Dipole=0.,0.,-0.51611 99|Quadrupole=1.6984918,1.6984918,-3.3969836,0.,0.,0.|PG=C03V [C3(N1), 3SGV(I1)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:31:14 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,8=2,9=2,10=2,18=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; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\qz3617\Desktop\Computational lab MO\chk.chk" ------------- ZQR_NI3_ferqq ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.6483057889 I,0,-0.000000012,2.0758834977,-0.0291896394 I,0,1.7977678503,-1.0379417384,-0.0291896394 I,0,-1.7977678383,-1.0379417593,-0.0291896394 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1836 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1836 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8308 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8308 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8308 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.4942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.648306 2 53 0 0.000000 2.075883 -0.029190 3 53 0 1.797768 -1.037942 -0.029190 4 53 0 -1.797768 -1.037942 -0.029190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183642 0.000000 3 I 2.183642 3.595536 0.000000 4 I 2.183642 3.595536 3.595536 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 0.648926 2 53 0 0.000000 2.075883 -0.028569 3 53 0 1.797768 -1.037942 -0.028569 4 53 0 -1.797768 -1.037942 -0.028569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114868 0.6114868 0.3080541 Basis read from chk: "\\icnas2.cc.ic.ac.uk\qz3617\Desktop\Computational lab MO\c hk.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 57.2584347403 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.46D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\qz3617\Desktop\Computational lab MO\chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. 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. SCF Done: E(RB3LYP) = -88.8085884514 A.U. after 1 cycles NFock= 1 Conv=0.87D-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 0.88816733D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.05D+02 8.43D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.33D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.53D-10 8.28D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.62D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47090 -0.87776 -0.70076 -0.70076 -0.63512 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37577 -0.30238 -0.30238 Alpha occ. eigenvalues -- -0.28093 -0.28093 -0.26768 -0.25781 Alpha virt. eigenvalues -- -0.16900 -0.09070 -0.09070 0.34123 0.34664 Alpha virt. eigenvalues -- 0.34664 0.36522 0.36522 0.36919 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44567 0.69021 0.78025 0.78025 Alpha virt. eigenvalues -- 0.99457 1.62981 1.62981 1.67655 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59184 10.08049 10.08049 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535798 0.076250 0.076250 0.076250 2 I 0.076250 6.778490 -0.054795 -0.054795 3 I 0.076250 -0.054795 6.778490 -0.054795 4 I 0.076250 -0.054795 -0.054795 6.778490 Mulliken charges: 1 1 N -0.764548 2 I 0.254849 3 I 0.254849 4 I 0.254849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764548 2 I 0.254849 3 I 0.254849 4 I 0.254849 APT charges: 1 1 N 0.635945 2 I -0.212024 3 I -0.211992 4 I -0.211992 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.635945 2 I -0.212024 3 I -0.211992 4 I -0.211992 Electronic spatial extent (au): = 476.2044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3118 Tot= 1.3118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5834 YY= -61.5834 ZZ= -68.4370 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2845 YY= 2.2845 ZZ= -4.5691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0057 ZZZ= -7.7894 XYY= 0.0000 XXY= -17.0057 XXZ= -7.7563 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7563 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4660 YYYY= -804.4660 ZZZZ= -131.6681 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0450 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1553 XXZZ= -171.4627 YYZZ= -171.4627 XXYZ= 10.0450 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725843474032D+01 E-N=-3.074425312610D+02 KE= 6.374389104325D+01 Symmetry A' KE= 5.774106200047D+01 Symmetry A" KE= 6.002829042785D+00 Exact polarizability: 96.293 0.000 96.294 0.000 -0.001 13.156 Approx polarizability: 154.580 0.000 154.580 0.000 0.000 26.553 ******************************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: ZQR_NI3_ferqq Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38229 2 N 1 S Val( 2S) 1.86222 -0.81124 3 N 1 S Ryd( 3S) 0.00132 1.02252 4 N 1 px Val( 2p) 1.24616 -0.31499 5 N 1 px Ryd( 3p) 0.00087 0.80455 6 N 1 py Val( 2p) 1.24616 -0.31499 7 N 1 py Ryd( 3p) 0.00087 0.80455 8 N 1 pz Val( 2p) 1.47485 -0.30507 9 N 1 pz Ryd( 3p) 0.00064 0.67037 10 N 1 dxy Ryd( 3d) 0.00102 1.65393 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 1.65393 14 N 1 dz2 Ryd( 3d) 0.00135 1.65926 15 I 2 S Val( 5S) 1.94408 -0.66385 16 I 2 S Ryd( 6S) 0.00026 9.44932 17 I 2 px Val( 5p) 1.98222 -0.29147 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89770 -0.24874 20 I 2 py Ryd( 6p) 0.00261 0.45040 21 I 2 pz Val( 5p) 1.89144 -0.28440 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94408 -0.66385 24 I 3 S Ryd( 6S) 0.00026 9.44932 25 I 3 px Val( 5p) 1.16883 -0.25942 26 I 3 px Ryd( 6p) 0.00216 0.44100 27 I 3 py Val( 5p) 1.71109 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42222 29 I 3 pz Val( 5p) 1.89144 -0.28440 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94408 -0.66385 32 I 4 S Ryd( 6S) 0.00026 9.44932 33 I 4 px Val( 5p) 1.16883 -0.25942 34 I 4 px Ryd( 6p) 0.00216 0.44100 35 I 4 py Val( 5p) 1.71109 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42222 37 I 4 pz Val( 5p) 1.89144 -0.28440 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84017 1.99995 5.82938 0.01084 7.84017 I 2 0.28006 46.00000 6.71544 0.00451 52.71994 I 3 0.28006 46.00000 6.71544 0.00451 52.71994 I 4 0.28006 46.00000 6.71544 0.00451 52.71994 ======================================================================= * 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) 1.90 165.80467 0.19533 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 25.80472 ( 99.249% of 26) ================== ============================ Total Lewis 165.80467 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18590 ( 0.112% of 166) Rydberg non-Lewis 0.00943 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19533 ( 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( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5142 -0.0015 0.0000 0.0000 -0.0304 -0.0173 0.0053 ( 37.16%) 0.6096* I 2 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9467 0.0536 0.2434 -0.0220 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.84%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5142 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.16%) 0.6096* I 3 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 -0.8199 0.0464 0.4733 -0.0268 0.2434 -0.0220 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.84%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5142 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.16%) 0.6096* I 4 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 -0.8199 0.0464 -0.4733 0.0268 -0.2434 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( 79.32%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8906 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4541 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%) 0.9128 -0.0014 0.0000 0.0000 0.0924 -0.0077 -0.3976 -0.0009 7. (1.98249) 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. (1.95466) LP ( 3) I 2 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.0000 0.0000 0.3032 0.0045 0.8844 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9128 -0.0014 0.0800 -0.0066 -0.0462 0.0038 -0.3976 -0.0009 10. (1.98249) 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. (1.95466) LP ( 3) I 3 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.2626 0.0039 -0.1516 -0.0022 0.8844 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9128 -0.0014 -0.0800 0.0066 -0.0462 0.0038 -0.3976 -0.0009 13. (1.98249) 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. (1.95466) LP ( 3) I 4 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 -0.2626 -0.0039 -0.1516 -0.0022 0.8844 0.0089 15. (0.00135) RY*( 1) N 1 s( 76.44%)p 0.05( 3.80%)d 0.26( 19.75%) 0.0000 -0.0083 0.8743 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1948 0.0000 0.0000 0.0000 0.0000 -0.4445 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0000 -0.0093 0.8480 0.0000 0.0000 0.0000 0.0000 -0.5298 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.92%)d 0.39( 28.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8480 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5298 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 0.7333 -0.5094 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 -0.5094 0.7333 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.04%)p31.66( 96.19%)d 0.25( 0.77%) 0.0000 -0.0112 0.1740 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0877 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.99%)d11.52( 92.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2795 0.0000 0.0000 0.0000 0.0000 0.8596 0.4256 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.99%)d11.52( 92.01%) 0.0000 0.0000 0.0000 0.0418 0.2795 0.0000 0.0000 0.0000 0.0000 0.4256 0.8596 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.52%)p 0.00( 0.06%)d 3.87( 79.42%) 24. (0.00070) RY*( 1) I 2 s( 8.20%)p11.20( 91.80%) -0.0062 0.2863 0.0000 0.0000 0.0573 0.8733 -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( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 0.0000 0.0000 -0.0017 0.2546 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.72%)p 0.34( 25.28%) 28. (0.00070) RY*( 1) I 3 s( 8.20%)p11.20( 91.80%) -0.0062 0.2863 0.0496 0.7563 -0.0286 -0.4366 -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( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 -0.0015 0.2205 0.0008 -0.1273 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.72%)p 0.34( 25.28%) 32. (0.00070) RY*( 1) I 4 s( 8.20%)p11.20( 91.80%) -0.0062 0.2863 -0.0496 -0.7563 -0.0286 -0.4366 -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( 17.06%)p 4.86( 82.94%) -0.0004 0.4130 0.0015 -0.2205 0.0008 -0.1273 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.72%)p 0.34( 25.28%) 36. (0.06197) BD*( 1) N 1 - I 2 ( 37.16%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5142 0.0015 0.0000 0.0000 0.0304 0.0173 -0.0053 ( 62.84%) -0.7927* I 2 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9467 -0.0536 -0.2434 0.0220 37. (0.06197) BD*( 1) N 1 - I 3 ( 37.16%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2624 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5142 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.84%) -0.7927* I 3 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.8199 -0.0464 -0.4733 0.0268 -0.2434 0.0220 38. (0.06197) BD*( 1) N 1 - I 4 ( 37.16%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2624 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5142 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.84%) -0.7927* I 4 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.8199 -0.0464 0.4733 -0.0268 0.2434 -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 3 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.2 3. BD ( 1) N 1 - I 4 108.1 210.0 122.4 210.0 14.3 76.1 30.0 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 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 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 -0.67863 6. LP ( 1) I 2 1.99963 -0.61210 7. LP ( 2) I 2 1.98249 -0.29157 37(v),38(v) 8. LP ( 3) I 2 1.95466 -0.33442 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61210 10. LP ( 2) I 3 1.98249 -0.29157 36(v),38(v) 11. LP ( 3) I 3 1.95466 -0.33442 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61210 13. LP ( 2) I 4 1.98249 -0.29157 36(v),37(v) 14. LP ( 3) I 4 1.95466 -0.33442 36(v),37(v) 15. RY*( 1) N 1 0.00135 1.09072 16. RY*( 2) N 1 0.00104 0.98235 17. RY*( 3) N 1 0.00104 0.98235 18. RY*( 4) N 1 0.00037 1.48629 19. RY*( 5) N 1 0.00037 1.48629 20. RY*( 6) N 1 0.00031 0.68874 21. RY*( 7) N 1 0.00022 1.64419 22. RY*( 8) N 1 0.00022 1.64419 23. RY*( 9) N 1 0.00000 1.57261 24. RY*( 1) I 2 0.00070 1.52815 25. RY*( 2) I 2 0.00052 0.41292 26. RY*( 3) I 2 0.00027 1.98903 27. RY*( 4) I 2 0.00001 6.75837 28. RY*( 1) I 3 0.00070 1.52815 29. RY*( 2) I 3 0.00052 0.41292 30. RY*( 3) I 3 0.00027 1.98903 31. RY*( 4) I 3 0.00001 6.75837 32. RY*( 1) I 4 0.00070 1.52815 33. RY*( 2) I 4 0.00052 0.41292 34. RY*( 3) I 4 0.00027 1.98903 35. RY*( 4) I 4 0.00001 6.75837 36. BD*( 1) N 1 - I 2 0.06197 -0.09535 37. BD*( 1) N 1 - I 3 0.06197 -0.09535 38. BD*( 1) N 1 - I 4 0.06197 -0.09535 ------------------------------- Total Lewis 165.80467 ( 99.8823%) Valence non-Lewis 0.18590 ( 0.1120%) 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 --- -12.7408 -12.7347 -6.4001 -0.0039 0.0188 0.0622 Low frequencies --- 101.0654 101.0662 147.4490 Diagonal vibrational polarizability: 12.5120655 12.5148139 1.3343055 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 -- 101.0654 101.0661 147.4490 Red. masses -- 115.8369 115.8375 103.1224 Frc consts -- 0.6971 0.6971 1.3210 IR Inten -- 1.0170 1.0165 0.8955 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 -- 356.4940 466.6413 466.6414 Red. masses -- 14.8496 14.7174 14.7174 Frc consts -- 1.1119 1.8882 1.8882 IR Inten -- 1.0668 79.5602 79.5950 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 -- 2951.398542951.398545858.52027 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02935 0.02935 0.01478 Rotational constants (GHZ): 0.61149 0.61149 0.30805 Zero-point vibrational energy 9805.5 (Joules/Mol) 2.34358 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.41 145.41 212.15 512.91 671.39 (Kelvin) 671.39 Zero-point correction= 0.003735 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010479 Thermal correction to Gibbs Free Energy= -0.030446 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839034 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.132 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 12.204 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 1.137 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.100914D+15 14.003949 32.245285 Total V=0 0.526990D+16 15.721803 36.200788 Vib (Bot) 0.384096D+00 -0.415560 -0.956863 Vib (Bot) 1 0.203022D+01 0.307544 0.708146 Vib (Bot) 2 0.203021D+01 0.307541 0.708138 Vib (Bot) 3 0.137618D+01 0.138677 0.319315 Vib (Bot) 4 0.515344D+00 -0.287903 -0.662920 Vib (Bot) 5 0.362485D+00 -0.440709 -1.014771 Vib (Bot) 6 0.362485D+00 -0.440710 -1.014771 Vib (V=0) 0.200582D+02 1.302293 2.998640 Vib (V=0) 1 0.259089D+01 0.413448 0.952000 Vib (V=0) 2 0.259087D+01 0.413446 0.951994 Vib (V=0) 3 0.196420D+01 0.293186 0.675085 Vib (V=0) 4 0.121804D+01 0.085661 0.197242 Vib (V=0) 5 0.111757D+01 0.048276 0.111159 Vib (V=0) 6 0.111757D+01 0.048276 0.111159 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852407D+06 5.930647 13.655819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000005405 2 53 0.000000000 0.000090694 0.000001802 3 53 0.000078543 -0.000045347 0.000001802 4 53 -0.000078543 -0.000045347 0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090694 RMS 0.000045383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096249 RMS 0.000074642 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: R1 R2 R3 A1 A2 R1 0.08958 R2 0.01495 0.08959 R3 0.01495 0.01495 0.08959 A1 0.00857 0.00857 -0.01360 0.08797 A2 0.01925 -0.00853 0.02235 -0.06395 0.18499 A3 -0.00853 0.01925 0.02235 -0.06395 -0.02144 D1 0.01858 0.01858 0.01420 0.02231 0.03375 A3 D1 A3 0.18501 D1 0.03376 0.07642 ITU= 0 Eigenvalues --- 0.06658 0.06902 0.07884 0.13742 0.21206 Eigenvalues --- 0.23923 Angle between quadratic step and forces= 14.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061320 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.41D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12649 0.00009 0.00000 0.00059 0.00059 4.12707 R2 4.12649 0.00009 0.00000 0.00059 0.00059 4.12707 R3 4.12649 0.00009 0.00000 0.00059 0.00059 4.12707 A1 1.93436 0.00001 0.00000 0.00022 0.00022 1.93458 A2 1.93436 0.00006 0.00000 0.00022 0.00022 1.93458 A3 1.93436 0.00006 0.00000 0.00022 0.00022 1.93458 D1 2.15538 0.00010 0.00000 0.00060 0.00060 2.15598 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-1.190077D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8308 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 110.8308 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 123.4942 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|Gen|I3N1|QZ3617|23-May- 2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||ZQR_NI3_ferqq||0,1|N,0.,0.,0.6483057889|I,-0.000000012,2.0758834 977,-0.0291896394|I,1.7977678503,-1.0379417384,-0.0291896394|I,-1.7977 678383,-1.0379417593,-0.0291896394||Version=EM64W-G09RevD.01|State=1-A 1|HF=-88.8085885|RMSD=8.681e-010|RMSF=4.538e-005|ZeroPoint=0.0037347|T hermal=0.0095344|Dipole=0.,0.,-0.51612|DipoleDeriv=1.0232693,0.,0.,0., 1.0235063,-0.0000345,0.,-0.0002048,-0.1389397,0.0742784,0.,0.,0.,-0.75 66298,0.1571311,0.,0.310157,0.04628,-0.5488383,0.3597582,0.1360683,0.3 598322,-0.1334435,-0.078557,0.2685636,-0.1550273,0.0463049,-0.5488383, -0.3597582,-0.1360683,-0.3598322,-0.1334435,-0.078557,-0.2685636,-0.15 50273,0.0463049|Polar=96.2932134,0.,96.2939526,0.,-0.0014073,13.155996 4|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10914035,0.,0.10914039,0.,0.000 00724,0.06336171,-0.01570370,0.,0.,0.01874225,0.,-0.05705133,0.0161626 0,0.,0.08617139,0.,0.02407163,-0.02111612,0.,-0.01799245,0.01182468,-0 .04671637,0.01790294,0.01399811,-0.00151742,0.01078318,-0.00069834,0.0 6931411,0.01790179,-0.02604257,-0.00808311,0.01181049,-0.01456188,-0.0 0303918,-0.02919768,0.03559954,0.02084667,-0.01203762,-0.02111946,-0.0 0298118,0.00091480,0.00464572,-0.01558192,0.00899622,0.01182468,-0.046 71637,-0.01790294,-0.01399811,-0.00151742,-0.01078318,0.00069834,-0.02 108412,-0.00051366,-0.00228283,0.06931411,-0.01790179,-0.02604257,-0.0 0808311,-0.01181049,-0.01456188,-0.00303918,0.00051365,0.00500481,0.00 212437,0.02919768,0.03559954,-0.02084667,-0.01203762,-0.02111946,0.002 98118,0.00091480,0.00464572,0.00228283,0.00212437,0.00464572,0.0155819 2,0.00899622,0.01182468||0.,0.,0.00000541,0.,-0.00009069,-0.00000180,- 0.00007854,0.00004535,-0.00000180,0.00007854,0.00004535,-0.00000180||| @ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 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 14:31:45 2019.