Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12032. 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. 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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 09-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lr717\Desktop\3rdyearlab\LR717_NI3_optimisation_on_com puter_3.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt 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; ---------------------------- NI3 optimisation on computer ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.64677 I 0. 2.07751 0.02847 I -1.79918 -1.03876 0.02847 I 1.79918 -1.03876 0.02847 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) 2.1845 estimate D2E/DX2 ! ! R2 R(1,3) 2.1845 estimate D2E/DX2 ! ! R3 R(1,4) 2.1845 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8963 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8963 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.8963 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 123.6715 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 -0.646773 2 53 0 0.000000 2.077515 0.028474 3 53 0 -1.799181 -1.038757 0.028474 4 53 0 1.799181 -1.038757 0.028474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184497 0.000000 3 I 2.184497 3.598361 0.000000 4 I 2.184497 3.598361 3.598361 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.646773 2 53 0 0.000000 2.077515 -0.028474 3 53 0 1.799181 -1.038757 -0.028474 4 53 0 -1.799181 -1.038757 -0.028474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6105644 0.6105644 0.3075705 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2275066081 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085876767 A.U. after 16 cycles NFock= 16 Conv=0.31D-09 -V/T= 2.3933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47099 -0.87740 -0.70070 -0.70070 -0.63516 Alpha occ. eigenvalues -- -0.42264 -0.42264 -0.37554 -0.30229 -0.30229 Alpha occ. eigenvalues -- -0.28100 -0.28100 -0.26776 -0.25773 Alpha virt. eigenvalues -- -0.16919 -0.09082 -0.09082 0.34122 0.34677 Alpha virt. eigenvalues -- 0.34677 0.36518 0.36518 0.36894 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44577 0.69013 0.78042 0.78042 Alpha virt. eigenvalues -- 0.99412 1.63004 1.63004 1.67674 1.70535 Alpha virt. eigenvalues -- 1.70535 8.59351 10.07698 10.07698 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.534574 0.076199 0.076199 0.076199 2 I 0.076199 6.778175 -0.054382 -0.054382 3 I 0.076199 -0.054382 6.778175 -0.054382 4 I 0.076199 -0.054382 -0.054382 6.778175 Mulliken charges: 1 1 N -0.763171 2 I 0.254390 3 I 0.254390 4 I 0.254390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763171 2 I 0.254390 3 I 0.254390 4 I 0.254390 Electronic spatial extent (au): = 476.6283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3066 Tot= 1.3066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5728 YY= -61.5728 ZZ= -68.4392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2888 YY= 2.2888 ZZ= -4.5776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0397 ZZZ= -7.7574 XYY= 0.0000 XXY= -17.0397 XXZ= -7.7075 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7075 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.4397 YYYY= -805.4397 ZZZZ= -131.5766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9785 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.4799 XXZZ= -171.6819 YYZZ= -171.6819 XXYZ= 9.9785 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.722750660812D+01 E-N=-3.073808365566D+02 KE= 6.374184877731D+01 Symmetry A' KE= 5.774059822183D+01 Symmetry A" KE= 6.001250555478D+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: NI3 optimisation on computer 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 -14.38250 2 N 1 S Val( 2S) 1.86256 -0.81112 3 N 1 S Ryd( 3S) 0.00133 1.02250 4 N 1 px Val( 2p) 1.24573 -0.31487 5 N 1 px Ryd( 3p) 0.00087 0.80452 6 N 1 py Val( 2p) 1.24573 -0.31487 7 N 1 py Ryd( 3p) 0.00087 0.80452 8 N 1 pz Val( 2p) 1.47430 -0.30490 9 N 1 pz Ryd( 3p) 0.00063 0.67028 10 N 1 dxy Ryd( 3d) 0.00102 1.65402 11 N 1 dxz Ryd( 3d) 0.00187 1.65361 12 N 1 dyz Ryd( 3d) 0.00187 1.65361 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65402 14 N 1 dz2 Ryd( 3d) 0.00135 1.65946 15 I 2 S Val( 5S) 1.94420 -0.66389 16 I 2 S Ryd( 6S) 0.00025 9.44783 17 I 2 px Val( 5p) 1.98215 -0.29145 18 I 2 px Ryd( 6p) 0.00080 0.41278 19 I 2 py Val( 5p) 0.89722 -0.24874 20 I 2 py Ryd( 6p) 0.00261 0.45015 21 I 2 pz Val( 5p) 1.89225 -0.28443 22 I 2 pz Ryd( 6p) 0.00083 0.38766 23 I 3 S Val( 5S) 1.94420 -0.66389 24 I 3 S Ryd( 6S) 0.00025 9.44783 25 I 3 px Val( 5p) 1.16845 -0.25942 26 I 3 px Ryd( 6p) 0.00215 0.44081 27 I 3 py Val( 5p) 1.71092 -0.28077 28 I 3 py Ryd( 6p) 0.00125 0.42212 29 I 3 pz Val( 5p) 1.89225 -0.28443 30 I 3 pz Ryd( 6p) 0.00083 0.38766 31 I 4 S Val( 5S) 1.94420 -0.66389 32 I 4 S Ryd( 6S) 0.00025 9.44783 33 I 4 px Val( 5p) 1.16845 -0.25942 34 I 4 px Ryd( 6p) 0.00215 0.44081 35 I 4 py Val( 5p) 1.71092 -0.28077 36 I 4 py Ryd( 6p) 0.00125 0.42212 37 I 4 pz Val( 5p) 1.89225 -0.28443 38 I 4 pz Ryd( 6p) 0.00083 0.38766 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.83909 1.99995 5.82832 0.01081 7.83909 I 2 0.27970 46.00000 6.71582 0.00449 52.72030 I 3 0.27970 46.00000 6.71582 0.00449 52.72030 I 4 0.27970 46.00000 6.71582 0.00449 52.72030 ======================================================================= * Total * 0.00000 139.99995 25.97577 0.02428 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97577 ( 99.9068% of 26) Natural Minimal Basis 165.97572 ( 99.9854% of 166) Natural Rydberg Basis 0.02428 ( 0.0146% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80367 0.19633 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80372 ( 99.245% of 26) ================== ============================ Total Lewis 165.80367 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.113% of 166) Rydberg non-Lewis 0.00941 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19633 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5144 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.19%) 0.6098* I 2 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 0.0000 0.0000 -0.9472 0.0535 0.2417 -0.0219 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5144 -0.0016 -0.0150 -0.0262 0.0151 0.0086 0.0052 ( 37.19%) 0.6098* I 3 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 -0.8203 0.0463 0.4736 -0.0267 0.2417 -0.0219 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.81%) 0.7925* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5144 0.0016 -0.0150 -0.0262 -0.0151 -0.0086 -0.0052 ( 37.19%) 0.6098* I 4 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 -0.8203 0.0463 -0.4736 0.0267 -0.2417 0.0219 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.38%)p 0.26( 20.58%)d 0.00( 0.05%) 0.0000 0.8909 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4535 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 0.0000 0.0000 0.0933 -0.0076 -0.3964 -0.0009 7. (1.98243) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95439) LP ( 3) I 2 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 0.0000 0.0000 0.3014 0.0045 0.8855 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 0.0808 -0.0066 -0.0466 0.0038 -0.3964 -0.0009 10. (1.98243) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95439) LP ( 3) I 3 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 0.2610 0.0039 -0.1507 -0.0022 0.8855 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.41%)p 0.20( 16.59%) 0.9133 -0.0014 -0.0808 0.0066 -0.0466 0.0038 -0.3964 -0.0009 13. (1.98243) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95439) LP ( 3) I 4 s( 12.50%)p 7.00( 87.50%) 0.3536 0.0005 -0.2610 -0.0039 -0.1507 -0.0022 0.8855 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.60%)p 0.05( 3.77%)d 0.26( 19.63%) 0.0000 -0.0083 0.8752 0.0000 0.0000 0.0000 0.0000 0.0096 -0.1940 0.0000 0.0000 0.0000 0.0000 -0.4430 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 -0.0020 0.4508 0.0000 0.0000 0.0000 0.0000 0.7344 -0.5074 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.4508 0.0000 0.0000 0.0000 0.0000 -0.5074 0.7344 0.0000 20. (0.00031) RY*( 6) N 1 s( 2.99%)p32.20( 96.23%)d 0.26( 0.79%) 0.0000 -0.0111 0.1725 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9809 0.0000 0.0000 0.0000 0.0000 -0.0887 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.92%)d11.62( 92.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.2784 0.0000 0.0000 0.0000 0.0000 0.8608 0.4239 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.92%)d11.62( 92.08%) 0.0000 0.0000 0.0000 0.0417 0.2784 0.0000 0.0000 0.0000 0.0000 0.4239 0.8608 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.41%)p 0.00( 0.06%)d 3.90( 79.53%) 24. (0.00070) RY*( 1) I 2 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 0.0000 0.0000 0.0572 0.8742 -0.0177 -0.3885 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00026) RY*( 3) I 2 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 0.0000 0.0000 -0.0016 0.2536 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.74%)p 0.34( 25.26%) 28. (0.00070) RY*( 1) I 3 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 0.0495 0.7571 -0.0286 -0.4371 -0.0177 -0.3885 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00026) RY*( 3) I 3 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 -0.0014 0.2196 0.0008 -0.1268 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.74%)p 0.34( 25.26%) 32. (0.00070) RY*( 1) I 4 s( 8.13%)p11.29( 91.87%) -0.0062 0.2851 -0.0495 -0.7571 -0.0286 -0.4371 -0.0177 -0.3885 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00026) RY*( 3) I 4 s( 17.10%)p 4.85( 82.90%) -0.0004 0.4136 0.0014 -0.2196 0.0008 -0.1268 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.74%)p 0.34( 25.26%) 36. (0.06230) BD*( 1) N 1 - I 2 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5144 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.81%) -0.7925* I 2 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 0.0000 0.0000 0.9472 -0.0535 -0.2417 0.0219 37. (0.06230) BD*( 1) N 1 - I 3 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 -0.2620 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5144 0.0016 0.0150 0.0262 -0.0151 -0.0086 -0.0052 ( 62.81%) -0.7925* I 3 s( 4.11%)p23.34( 95.89%) -0.2021 -0.0155 0.8203 -0.0463 -0.4736 0.0267 -0.2417 0.0219 38. (0.06230) BD*( 1) N 1 - I 4 ( 37.19%) 0.6098* N 1 s( 6.87%)p13.53( 93.00%)d 0.02( 0.12%) 0.0000 0.2620 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5144 -0.0016 0.0150 0.0262 0.0151 0.0086 0.0052 ( 62.81%) -0.7925* I 4 s( 4.11%)p23.34( 95.89%) 0.2021 0.0155 0.8203 -0.0463 0.4736 -0.0267 0.2417 -0.0219 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.0 90.0 122.4 90.0 14.4 76.2 270.0 4.2 2. BD ( 1) N 1 - I 3 108.0 330.0 122.4 330.0 14.4 76.2 150.0 4.2 3. BD ( 1) N 1 - I 4 108.0 210.0 122.4 210.0 14.4 76.2 30.0 4.2 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 18.9 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 60.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 18.9 330.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 18.9 210.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.34 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.34 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.34 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.34 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99850 -0.49927 2. BD ( 1) N 1 - I 3 1.99850 -0.49927 3. BD ( 1) N 1 - I 4 1.99850 -0.49927 4. CR ( 1) N 1 1.99995 -14.38241 5. LP ( 1) N 1 1.99889 -0.67888 6. LP ( 1) I 2 1.99963 -0.61241 7. LP ( 2) I 2 1.98243 -0.29154 37(v),38(v) 8. LP ( 3) I 2 1.95439 -0.33412 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61241 10. LP ( 2) I 3 1.98243 -0.29154 36(v),38(v) 11. LP ( 3) I 3 1.95439 -0.33412 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61241 13. LP ( 2) I 4 1.98243 -0.29154 36(v),37(v) 14. LP ( 3) I 4 1.95439 -0.33412 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09011 16. RY*( 2) N 1 0.00104 0.98225 17. RY*( 3) N 1 0.00104 0.98225 18. RY*( 4) N 1 0.00037 1.48637 19. RY*( 5) N 1 0.00037 1.48637 20. RY*( 6) N 1 0.00031 0.68867 21. RY*( 7) N 1 0.00022 1.64428 22. RY*( 8) N 1 0.00022 1.64428 23. RY*( 9) N 1 0.00000 1.57336 24. RY*( 1) I 2 0.00070 1.52029 25. RY*( 2) I 2 0.00052 0.41288 26. RY*( 3) I 2 0.00026 1.99244 27. RY*( 4) I 2 0.00001 6.76117 28. RY*( 1) I 3 0.00070 1.52029 29. RY*( 2) I 3 0.00052 0.41288 30. RY*( 3) I 3 0.00026 1.99244 31. RY*( 4) I 3 0.00001 6.76117 32. RY*( 1) I 4 0.00070 1.52029 33. RY*( 2) I 4 0.00052 0.41288 34. RY*( 3) I 4 0.00026 1.99244 35. RY*( 4) I 4 0.00001 6.76117 36. BD*( 1) N 1 - I 2 0.06230 -0.09565 37. BD*( 1) N 1 - I 3 0.06230 -0.09565 38. BD*( 1) N 1 - I 4 0.06230 -0.09565 ------------------------------- Total Lewis 165.80367 ( 99.8817%) Valence non-Lewis 0.18691 ( 0.1126%) Rydberg non-Lewis 0.00941 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 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 -0.000114439 2 53 0.000000000 -0.000207876 0.000038146 3 53 0.000180026 0.000103938 0.000038146 4 53 -0.000180026 0.000103938 0.000038146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207876 RMS 0.000110717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324807 RMS 0.000205704 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 0.11462 R2 0.00000 0.11462 R3 0.00000 0.00000 0.11462 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 --- 0.06977 0.11462 0.11462 0.11462 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-3.17282715D-06 EMin= 6.97692143D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333892 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 ClnCor: largest displacement from symmetrization is 2.30D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 R2 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 R3 4.12810 -0.00019 0.00000 -0.00162 -0.00162 4.12649 A1 1.93551 -0.00002 0.00000 -0.00170 -0.00172 1.93378 A2 1.93551 -0.00021 0.00000 -0.00173 -0.00172 1.93378 A3 1.93551 -0.00021 0.00000 -0.00173 -0.00172 1.93378 D1 2.15848 -0.00032 0.00000 -0.00466 -0.00466 2.15382 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000206 0.000300 YES Maximum Displacement 0.004986 0.001800 NO RMS Displacement 0.003337 0.001200 NO Predicted change in Energy=-1.580903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.649411 2 53 0 0.000000 2.075469 0.029353 3 53 0 -1.797409 -1.037735 0.029353 4 53 0 1.797409 -1.037735 0.029353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183642 0.000000 3 I 2.183642 3.594818 0.000000 4 I 2.183642 3.594818 3.594818 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 0.650142 2 53 0 0.000000 2.075469 -0.028623 3 53 0 1.797409 -1.037735 -0.028623 4 53 0 -1.797409 -1.037735 -0.028623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6117120 0.6117120 0.3081771 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 57.2627527860 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\lr717\Desktop\3rdyearlab\LR717_NI3_optimisation_on_computer_3.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) = -88.8085880244 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000119403 2 53 0.000000000 0.000145459 -0.000039801 3 53 -0.000125971 -0.000072729 -0.000039801 4 53 0.000125971 -0.000072729 -0.000039801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145459 RMS 0.000082908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267533 RMS 0.000159960 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= -3.48D-07 DEPred=-1.58D-06 R= 2.20D-01 Trust test= 2.20D-01 RLast= 6.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12103 R2 0.00640 0.12103 R3 0.00640 0.00640 0.12103 A1 -0.02289 -0.02289 -0.02289 0.19182 A2 -0.00412 -0.00412 -0.00412 -0.05574 0.21718 A3 -0.00412 -0.00412 -0.00412 -0.05574 -0.03282 D1 0.03206 0.03206 0.03206 0.00279 0.03845 A3 D1 A3 0.21718 D1 0.03845 0.06435 ITU= 0 0 Eigenvalues --- 0.09076 0.11462 0.11462 0.14603 0.25000 Eigenvalues --- 0.27006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.35480303D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56062 0.43938 Iteration 1 RMS(Cart)= 0.00148816 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.66D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 R2 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 R3 4.12649 0.00013 0.00071 -0.00010 0.00061 4.12710 A1 1.93378 0.00002 0.00076 0.00004 0.00080 1.93458 A2 1.93378 0.00017 0.00076 0.00004 0.00080 1.93458 A3 1.93378 0.00017 0.00076 0.00004 0.00080 1.93458 D1 2.15382 0.00027 0.00205 0.00010 0.00215 2.15597 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.002333 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-5.477454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.648177 2 53 0 0.000000 2.076346 0.028942 3 53 0 -1.798169 -1.038173 0.028942 4 53 0 1.798169 -1.038173 0.028942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596337 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 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 1.798169 -1.038173 -0.028553 4 53 0 -1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112214 0.6112214 0.3079168 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 57.2483435983 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. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lr717\Desktop\3rdyearlab\LR717_NI3_optimisation_on_computer_3.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) = -88.8085885704 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000002662 2 53 0.000000000 -0.000002130 -0.000000887 3 53 0.000001845 0.000001065 -0.000000887 4 53 -0.000001845 0.000001065 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002300 RMS 0.000001536 Search for a local minimum. Step number 3 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 3 DE= -5.46D-07 DEPred=-5.48D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12149 R2 0.00687 0.12149 R3 0.00687 0.00687 0.12149 A1 -0.02378 -0.02378 -0.02378 0.19117 A2 -0.00427 -0.00427 -0.00427 -0.05757 0.21531 A3 -0.00427 -0.00427 -0.00427 -0.05757 -0.03469 D1 0.03324 0.03324 0.03324 0.00072 0.03822 A3 D1 A3 0.21531 D1 0.03822 0.06732 ITU= 0 0 0 Eigenvalues --- 0.08970 0.11462 0.11462 0.14751 0.25000 Eigenvalues --- 0.27032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.20779 -0.11499 -0.09280 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.15D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 R2 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 R3 4.12710 0.00000 -0.00002 0.00000 -0.00002 4.12707 A1 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 A2 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 A3 1.93458 0.00000 0.00001 0.00000 0.00001 1.93458 D1 2.15597 0.00000 0.00001 0.00000 0.00001 2.15598 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.777047D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 -DE/DX = 0.0 ! ! R2 R(1,3) 2.184 -DE/DX = 0.0 ! ! R3 R(1,4) 2.184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8432 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8432 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8432 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.648177 2 53 0 0.000000 2.076346 0.028942 3 53 0 -1.798169 -1.038173 0.028942 4 53 0 1.798169 -1.038173 0.028942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183965 0.000000 3 I 2.183965 3.596337 0.000000 4 I 2.183965 3.596337 3.596337 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 0.648565 2 53 0 0.000000 2.076346 -0.028553 3 53 0 1.798169 -1.038173 -0.028553 4 53 0 -1.798169 -1.038173 -0.028553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6112214 0.6112214 0.3079168 ********************************************************************** 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 -- -14.47095 -0.87765 -0.70074 -0.70074 -0.63515 Alpha occ. eigenvalues -- -0.42272 -0.42272 -0.37571 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26770 -0.25781 Alpha virt. eigenvalues -- -0.16906 -0.09076 -0.09076 0.34123 0.34667 Alpha virt. eigenvalues -- 0.34667 0.36521 0.36521 0.36912 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44570 0.69019 0.78027 0.78027 Alpha virt. eigenvalues -- 0.99442 1.62987 1.62987 1.67658 1.70547 Alpha virt. eigenvalues -- 1.70547 8.59230 10.07956 10.07956 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535225 0.076264 0.076264 0.076264 2 I 0.076264 6.778435 -0.054685 -0.054685 3 I 0.076264 -0.054685 6.778435 -0.054685 4 I 0.076264 -0.054685 -0.054685 6.778435 Mulliken charges: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764016 2 I 0.254672 3 I 0.254672 4 I 0.254672 Electronic spatial extent (au): = 476.3340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3105 Tot= 1.3105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5813 YY= -61.5813 ZZ= -68.4373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2853 YY= 2.2853 ZZ= -4.5706 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0138 ZZZ= -7.7833 XYY= 0.0000 XXY= -17.0138 XXZ= -7.7466 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7558 YYYY= -804.7558 ZZZZ= -131.6528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0317 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2519 XXZZ= -171.5246 YYZZ= -171.5246 XXYZ= 10.0317 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724834359832D+01 E-N=-3.074222460416D+02 KE= 6.374318152488D+01 Symmetry A' KE= 5.774079350960D+01 Symmetry A" KE= 6.002388015274D+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: NI3 optimisation on computer 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 -14.38237 2 N 1 S Val( 2S) 1.86237 -0.81123 3 N 1 S Ryd( 3S) 0.00132 1.02249 4 N 1 px Val( 2p) 1.24601 -0.31495 5 N 1 px Ryd( 3p) 0.00087 0.80449 6 N 1 py Val( 2p) 1.24601 -0.31495 7 N 1 py Ryd( 3p) 0.00087 0.80449 8 N 1 pz Val( 2p) 1.47454 -0.30503 9 N 1 pz Ryd( 3p) 0.00063 0.67034 10 N 1 dxy Ryd( 3d) 0.00102 1.65394 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 1.65394 14 N 1 dz2 Ryd( 3d) 0.00135 1.65930 15 I 2 S Val( 5S) 1.94413 -0.66387 16 I 2 S Ryd( 6S) 0.00026 9.44894 17 I 2 px Val( 5p) 1.98220 -0.29146 18 I 2 px Ryd( 6p) 0.00080 0.41281 19 I 2 py Val( 5p) 0.89767 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45034 21 I 2 pz Val( 5p) 1.89160 -0.28441 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94413 -0.66387 24 I 3 S Ryd( 6S) 0.00026 9.44894 25 I 3 px Val( 5p) 1.16880 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44095 27 I 3 py Val( 5p) 1.71107 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42219 29 I 3 pz Val( 5p) 1.89160 -0.28441 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94413 -0.66387 32 I 4 S Ryd( 6S) 0.00026 9.44894 33 I 4 px Val( 5p) 1.16880 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44095 35 I 4 py Val( 5p) 1.71107 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42219 37 I 4 pz Val( 5p) 1.89160 -0.28441 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.83972 1.99995 5.82894 0.01083 7.83972 I 2 0.27991 46.00000 6.71559 0.00450 52.72009 I 3 0.27991 46.00000 6.71559 0.00450 52.72009 I 4 0.27991 46.00000 6.71559 0.00450 52.72009 ======================================================================= * Total * 0.00000 139.99995 25.97572 0.02433 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97572 ( 99.9066% of 26) Natural Minimal Basis 165.97567 ( 99.9853% of 166) Natural Rydberg Basis 0.02433 ( 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) 1.90 165.80444 0.19556 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 25.80449 ( 99.248% of 26) ================== ============================ Total Lewis 165.80444 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18614 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19556 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5143 -0.0015 0.0000 0.0000 -0.0303 -0.0173 0.0053 ( 37.17%) 0.6097* I 2 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.0000 0.0000 -0.9468 0.0535 0.2431 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5143 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6097* I 3 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 -0.8200 0.0464 0.4734 -0.0268 0.2431 -0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.83%) 0.7926* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5143 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6097* I 4 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 -0.8200 0.0464 -0.4734 0.0268 -0.2431 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( 79.35%)p 0.26( 20.61%)d 0.00( 0.05%) 0.0000 0.8908 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4538 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0000 0.0000 0.0926 -0.0077 -0.3972 -0.0009 7. (1.98248) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95459) LP ( 3) I 2 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.0000 0.0000 0.3028 0.0045 0.8847 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 0.0802 -0.0066 -0.0463 0.0038 -0.3972 -0.0009 10. (1.98248) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95459) LP ( 3) I 3 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.2623 0.0039 -0.1514 -0.0022 0.8847 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.36%)p 0.20( 16.64%) 0.9130 -0.0014 -0.0802 0.0066 -0.0463 0.0038 -0.3972 -0.0009 13. (1.98248) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95459) LP ( 3) I 4 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 -0.2623 -0.0039 -0.1514 -0.0022 0.8847 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.48%)p 0.05( 3.80%)d 0.26( 19.73%) 0.0000 -0.0083 0.8745 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1946 0.0000 0.0000 0.0000 0.0000 -0.4441 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.94%)d 0.39( 28.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.29%)d 3.93( 79.71%) 0.0000 0.0000 0.0000 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 0.7339 -0.5085 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 -0.0021 0.4504 0.0000 0.0000 0.0000 0.0000 -0.5085 0.7339 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.03%)p31.80( 96.20%)d 0.26( 0.77%) 0.0000 -0.0112 0.1736 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0879 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.8602 0.4249 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 0.0000 0.0000 0.0000 0.0418 0.2790 0.0000 0.0000 0.0000 0.0000 0.4249 0.8602 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.49%)p 0.00( 0.06%)d 3.88( 79.45%) 24. (0.00070) RY*( 1) I 2 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0000 0.0000 0.0573 0.8736 -0.0178 -0.3891 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00026) RY*( 3) I 2 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0000 0.0000 -0.0017 0.2542 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.73%)p 0.34( 25.27%) 28. (0.00070) RY*( 1) I 3 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 0.0496 0.7565 -0.0286 -0.4368 -0.0178 -0.3891 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00026) RY*( 3) I 3 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 -0.0015 0.2201 0.0008 -0.1271 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.73%)p 0.34( 25.27%) 32. (0.00070) RY*( 1) I 4 s( 8.19%)p11.22( 91.81%) -0.0062 0.2861 -0.0496 -0.7565 -0.0286 -0.4368 -0.0178 -0.3891 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00026) RY*( 3) I 4 s( 17.07%)p 4.86( 82.93%) -0.0004 0.4131 0.0015 -0.2201 0.0008 -0.1271 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.73%)p 0.34( 25.27%) 36. (0.06205) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5143 0.0015 0.0000 0.0000 0.0303 0.0173 -0.0053 ( 62.83%) -0.7926* I 2 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.0000 0.0000 0.9468 -0.0535 -0.2431 0.0220 37. (0.06205) BD*( 1) N 1 - I 3 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 -0.2622 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5143 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7926* I 3 s( 4.11%)p23.31( 95.89%) -0.2022 -0.0156 0.8200 -0.0464 -0.4734 0.0268 -0.2431 0.0220 38. (0.06205) BD*( 1) N 1 - I 4 ( 37.17%) 0.6097* N 1 s( 6.88%)p13.51( 92.99%)d 0.02( 0.12%) 0.0000 0.2622 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5143 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7926* I 4 s( 4.11%)p23.31( 95.89%) 0.2022 0.0156 0.8200 -0.0464 0.4734 -0.0268 0.2431 -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 1.99850 -0.49955 2. BD ( 1) N 1 - I 3 1.99850 -0.49955 3. BD ( 1) N 1 - I 4 1.99850 -0.49955 4. CR ( 1) N 1 1.99995 -14.38228 5. LP ( 1) N 1 1.99889 -0.67878 6. LP ( 1) I 2 1.99963 -0.61221 7. LP ( 2) I 2 1.98248 -0.29156 37(v),38(v) 8. LP ( 3) I 2 1.95459 -0.33432 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61221 10. LP ( 2) I 3 1.98248 -0.29156 36(v),38(v) 11. LP ( 3) I 3 1.95459 -0.33432 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61221 13. LP ( 2) I 4 1.98248 -0.29156 36(v),37(v) 14. LP ( 3) I 4 1.95459 -0.33432 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09058 16. RY*( 2) N 1 0.00104 0.98221 17. RY*( 3) N 1 0.00104 0.98221 18. RY*( 4) N 1 0.00037 1.48632 19. RY*( 5) N 1 0.00037 1.48632 20. RY*( 6) N 1 0.00031 0.68871 21. RY*( 7) N 1 0.00022 1.64427 22. RY*( 8) N 1 0.00022 1.64427 23. RY*( 9) N 1 0.00000 1.57275 24. RY*( 1) I 2 0.00070 1.52661 25. RY*( 2) I 2 0.00052 0.41291 26. RY*( 3) I 2 0.00026 1.98963 27. RY*( 4) I 2 0.00001 6.75891 28. RY*( 1) I 3 0.00070 1.52661 29. RY*( 2) I 3 0.00052 0.41291 30. RY*( 3) I 3 0.00026 1.98963 31. RY*( 4) I 3 0.00001 6.75891 32. RY*( 1) I 4 0.00070 1.52661 33. RY*( 2) I 4 0.00052 0.41291 34. RY*( 3) I 4 0.00026 1.98963 35. RY*( 4) I 4 0.00001 6.75891 36. BD*( 1) N 1 - I 2 0.06205 -0.09546 37. BD*( 1) N 1 - I 3 0.06205 -0.09546 38. BD*( 1) N 1 - I 4 0.06205 -0.09546 ------------------------------- Total Lewis 165.80444 ( 99.8822%) Valence non-Lewis 0.18614 ( 0.1121%) Rydberg non-Lewis 0.00942 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-027|FOpt|RB3LYP|Gen|I3N1|LR717|09-May-2 019|0||# opt b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read|| NI3 optimisation on computer||0,1|N,0.,0.,-0.6481769368|I,0.0000000018 ,2.0763462622,0.0289415705|I,-1.798168611,-1.0381731296,0.0289415705|I ,1.7981686093,-1.0381731327,0.0289415705||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-88.8085886|RMSD=3.075e-009|RMSF=1.386e-006|Dipole=0.,0.,0. 5156087|Quadrupole=1.69908,1.69908,-3.39816,0.,0.,0.|PG=C03V [C3(N1),3 SGV(I1)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:34:41 2019.