Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12748. 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 21-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %chk=\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\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; --------------- ni3 dspace freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64666 I 0. 2.07676 -0.02847 I -1.79853 -1.03838 -0.02847 I 1.79853 -1.03838 -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) 2.1837 estimate D2E/DX2 ! ! R2 R(1,3) 2.1837 estimate D2E/DX2 ! ! R3 R(1,4) 2.1837 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8933 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8933 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.8933 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -123.6633 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 0.646661 2 53 0 0.000000 2.076760 -0.028469 3 53 0 -1.798527 -1.038380 -0.028469 4 53 0 1.798527 -1.038380 -0.028469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183743 0.000000 3 I 2.183743 3.597055 0.000000 4 I 2.183743 3.597055 3.597055 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 0.646661 2 53 0 0.000000 2.076760 -0.028469 3 53 0 -1.798527 -1.038380 -0.028469 4 53 0 1.798527 -1.038380 -0.028469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6110063 0.6110063 0.3077940 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 57.2476471647 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. 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=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085881615 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 -- -14.47083 -0.87761 -0.70075 -0.70075 -0.63509 Alpha occ. eigenvalues -- -0.42274 -0.42274 -0.37564 -0.30232 -0.30232 Alpha occ. eigenvalues -- -0.28099 -0.28099 -0.26772 -0.25767 Alpha virt. eigenvalues -- -0.16907 -0.09065 -0.09065 0.34121 0.34672 Alpha virt. eigenvalues -- 0.34672 0.36519 0.36519 0.36902 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44572 0.69016 0.78046 0.78046 Alpha virt. eigenvalues -- 0.99443 1.62993 1.62993 1.67678 1.70550 Alpha virt. eigenvalues -- 1.70550 8.59280 10.07830 10.07830 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536140 0.076099 0.076099 0.076099 2 I 0.076099 6.778164 -0.054538 -0.054538 3 I 0.076099 -0.054538 6.778164 -0.054538 4 I 0.076099 -0.054538 -0.054538 6.778164 Mulliken charges: 1 1 N -0.764438 2 I 0.254813 3 I 0.254813 4 I 0.254813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764438 2 I 0.254813 3 I 0.254813 4 I 0.254813 Electronic spatial extent (au): = 476.3905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3083 Tot= 1.3083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5733 YY= -61.5733 ZZ= -68.4394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2887 YY= 2.2887 ZZ= -4.5774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0305 ZZZ= -7.7587 XYY= 0.0000 XXY= -17.0305 XXZ= -7.7118 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7118 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.9282 YYYY= -804.9282 ZZZZ= -131.5717 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.3094 XXZZ= -171.5820 YYZZ= -171.5820 XXYZ= 9.9843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724764716472D+01 E-N=-3.074217051142D+02 KE= 6.374336613318D+01 Symmetry A' KE= 5.774141855258D+01 Symmetry A" KE= 6.001947580599D+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 dspace freq Storage needed: 4538 in NPA, 5920 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38232 2 N 1 S Val( 2S) 1.86217 -0.81107 3 N 1 S Ryd( 3S) 0.00133 1.02262 4 N 1 px Val( 2p) 1.24603 -0.31494 5 N 1 px Ryd( 3p) 0.00087 0.80474 6 N 1 py Val( 2p) 1.24603 -0.31494 7 N 1 py Ryd( 3p) 0.00087 0.80474 8 N 1 pz Val( 2p) 1.47524 -0.30497 9 N 1 pz Ryd( 3p) 0.00063 0.67034 10 N 1 dxy Ryd( 3d) 0.00102 1.65402 11 N 1 dxz Ryd( 3d) 0.00187 1.65359 12 N 1 dyz Ryd( 3d) 0.00187 1.65359 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65402 14 N 1 dz2 Ryd( 3d) 0.00135 1.65945 15 I 2 S Val( 5S) 1.94408 -0.66384 16 I 2 S Ryd( 6S) 0.00026 9.44830 17 I 2 px Val( 5p) 1.98216 -0.29145 18 I 2 px Ryd( 6p) 0.00080 0.41280 19 I 2 py Val( 5p) 0.89699 -0.24868 20 I 2 py Ryd( 6p) 0.00261 0.45024 21 I 2 pz Val( 5p) 1.89219 -0.28442 22 I 2 pz Ryd( 6p) 0.00083 0.38765 23 I 3 S Val( 5S) 1.94408 -0.66384 24 I 3 S Ryd( 6S) 0.00026 9.44830 25 I 3 px Val( 5p) 1.16828 -0.25937 26 I 3 px Ryd( 6p) 0.00216 0.44088 27 I 3 py Val( 5p) 1.71087 -0.28076 28 I 3 py Ryd( 6p) 0.00125 0.42216 29 I 3 pz Val( 5p) 1.89219 -0.28442 30 I 3 pz Ryd( 6p) 0.00083 0.38765 31 I 4 S Val( 5S) 1.94408 -0.66384 32 I 4 S Ryd( 6S) 0.00026 9.44830 33 I 4 px Val( 5p) 1.16828 -0.25937 34 I 4 px Ryd( 6p) 0.00216 0.44088 35 I 4 py Val( 5p) 1.71087 -0.28076 36 I 4 py Ryd( 6p) 0.00125 0.42216 37 I 4 pz Val( 5p) 1.89219 -0.28442 38 I 4 pz Ryd( 6p) 0.00083 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 -0.84025 1.99995 5.82947 0.01083 7.84025 I 2 0.28008 46.00000 6.71541 0.00450 52.71992 I 3 0.28008 46.00000 6.71541 0.00450 52.71992 I 4 0.28008 46.00000 6.71541 0.00450 52.71992 ======================================================================= * Total * 0.00000 139.99995 25.97571 0.02434 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97571 ( 99.9066% of 26) Natural Minimal Basis 165.97566 ( 99.9853% of 166) Natural Rydberg Basis 0.02434 ( 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) 1.90 165.80391 0.19609 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 25.80396 ( 99.246% of 26) ================== ============================ Total Lewis 165.80391 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18665 ( 0.112% of 166) Rydberg non-Lewis 0.00944 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19609 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - I 2 ( 62.83%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2625 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5141 -0.0016 0.0000 0.0000 -0.0303 -0.0173 0.0052 ( 37.17%) 0.6097* I 2 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9471 0.0536 0.2419 -0.0219 2. (1.99849) BD ( 1) N 1 - I 3 ( 62.83%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2625 -0.0104 0.7065 -0.0020 0.4079 -0.0012 0.5141 0.0016 -0.0150 -0.0262 -0.0152 -0.0087 -0.0052 ( 37.17%) 0.6097* I 3 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 -0.8202 0.0464 -0.4735 0.0268 -0.2419 0.0219 3. (1.99849) BD ( 1) N 1 - I 4 ( 62.83%) 0.7927* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2625 0.0104 0.7065 -0.0020 -0.4079 0.0012 -0.5141 -0.0016 -0.0150 -0.0262 0.0152 0.0087 0.0052 ( 37.17%) 0.6097* I 4 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 -0.8202 0.0464 0.4735 -0.0268 0.2419 -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( 79.30%)p 0.26( 20.65%)d 0.00( 0.05%) 0.0000 0.8905 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4543 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.35%)p 0.20( 16.65%) 0.9130 -0.0014 0.0000 0.0000 0.0931 -0.0077 -0.3972 -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. (1.95447) LP ( 3) I 2 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.0000 0.0000 0.3017 0.0044 0.8851 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.35%)p 0.20( 16.65%) 0.9130 -0.0014 -0.0806 0.0066 -0.0466 0.0038 -0.3972 -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. (1.95447) LP ( 3) I 3 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 -0.2613 -0.0039 -0.1509 -0.0022 0.8851 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.35%)p 0.20( 16.65%) 0.9130 -0.0014 0.0806 -0.0066 -0.0466 0.0038 -0.3972 -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. (1.95447) LP ( 3) I 4 s( 12.55%)p 6.97( 87.45%) 0.3543 0.0005 0.2613 0.0039 -0.1509 -0.0022 0.8851 0.0089 15. (0.00136) RY*( 1) N 1 s( 76.56%)p 0.05( 3.79%)d 0.26( 19.65%) 0.0000 -0.0083 0.8750 0.0000 0.0000 0.0000 0.0000 0.0096 -0.1944 0.0000 0.0000 0.0000 0.0000 -0.4433 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.88%)d 0.39( 28.12%) 0.0000 0.0000 0.0000 -0.0093 0.8477 0.0000 0.0000 0.0000 0.0000 -0.5302 -0.0131 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.88%)d 0.39( 28.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8477 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.5302 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.30%)d 3.93( 79.70%) 0.0000 0.0000 0.0000 -0.0021 0.4505 0.0000 0.0000 0.0000 0.0000 0.7330 -0.5096 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.30%)d 3.93( 79.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4505 0.0000 0.0000 0.0000 0.0000 -0.5096 0.7330 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.01%)p32.01( 96.21%)d 0.26( 0.78%) 0.0000 -0.0112 0.1730 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9809 0.0000 0.0000 0.0000 0.0000 -0.0885 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 8.01%)d11.48( 91.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2799 0.0000 0.0000 0.0000 0.0000 0.8595 0.4256 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 8.01%)d11.48( 91.99%) 0.0000 0.0000 0.0000 0.0418 0.2799 0.0000 0.0000 0.0000 0.0000 0.4256 0.8595 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.43%)p 0.00( 0.06%)d 3.89( 79.51%) 24. (0.00070) RY*( 1) I 2 s( 8.14%)p11.29( 91.86%) -0.0062 0.2852 0.0000 0.0000 0.0573 0.8737 -0.0177 -0.3895 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00026) RY*( 3) I 2 s( 17.09%)p 4.85( 82.91%) -0.0004 0.4134 0.0000 0.0000 -0.0016 0.2547 -0.0096 0.8741 27. (0.00001) RY*( 4) I 2 s( 74.75%)p 0.34( 25.25%) 28. (0.00070) RY*( 1) I 3 s( 8.14%)p11.29( 91.86%) -0.0062 0.2852 -0.0496 -0.7566 -0.0286 -0.4368 -0.0177 -0.3895 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00026) RY*( 3) I 3 s( 17.09%)p 4.85( 82.91%) -0.0004 0.4134 0.0014 -0.2206 0.0008 -0.1273 -0.0096 0.8741 31. (0.00001) RY*( 4) I 3 s( 74.75%)p 0.34( 25.25%) 32. (0.00070) RY*( 1) I 4 s( 8.14%)p11.29( 91.86%) -0.0062 0.2852 0.0496 0.7566 -0.0286 -0.4368 -0.0177 -0.3895 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00026) RY*( 3) I 4 s( 17.09%)p 4.85( 82.91%) -0.0004 0.4134 -0.0014 0.2206 0.0008 -0.1273 -0.0096 0.8741 35. (0.00001) RY*( 4) I 4 s( 74.75%)p 0.34( 25.25%) 36. (0.06222) BD*( 1) N 1 - I 2 ( 37.17%) 0.6097* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2625 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5141 0.0016 0.0000 0.0000 0.0303 0.0173 -0.0052 ( 62.83%) -0.7927* I 2 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9471 -0.0536 -0.2419 0.0219 37. (0.06222) BD*( 1) N 1 - I 3 ( 37.17%) 0.6097* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 0.2625 0.0104 -0.7065 0.0020 -0.4079 0.0012 -0.5141 -0.0016 0.0150 0.0262 0.0152 0.0087 0.0052 ( 62.83%) -0.7927* I 3 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.8202 -0.0464 0.4735 -0.0268 0.2419 -0.0219 38. (0.06222) BD*( 1) N 1 - I 4 ( 37.17%) 0.6097* N 1 s( 6.90%)p13.48( 92.98%)d 0.02( 0.12%) 0.0000 -0.2625 -0.0104 -0.7065 0.0020 0.4079 -0.0012 0.5141 0.0016 0.0150 0.0262 -0.0152 -0.0087 -0.0052 ( 62.83%) -0.7927* I 4 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.8202 -0.0464 -0.4735 0.0268 -0.2419 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 3 108.0 210.0 122.4 210.0 14.4 76.2 30.0 4.2 3. BD ( 1) N 1 - I 4 108.0 330.0 122.4 330.0 14.4 76.2 150.0 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 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 18.9 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 18.9 330.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.34 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 1.99849 -0.49962 2. BD ( 1) N 1 - I 3 1.99849 -0.49962 3. BD ( 1) N 1 - I 4 1.99849 -0.49962 4. CR ( 1) N 1 1.99995 -14.38223 5. LP ( 1) N 1 1.99888 -0.67840 6. LP ( 1) I 2 1.99963 -0.61218 7. LP ( 2) I 2 1.98243 -0.29155 37(v),38(v) 8. LP ( 3) I 2 1.95447 -0.33431 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61218 10. LP ( 2) I 3 1.98243 -0.29155 36(v),38(v) 11. LP ( 3) I 3 1.95447 -0.33431 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61218 13. LP ( 2) I 4 1.98243 -0.29155 36(v),37(v) 14. LP ( 3) I 4 1.95447 -0.33431 36(v),37(v) 15. RY*( 1) N 1 0.00136 1.09022 16. RY*( 2) N 1 0.00104 0.98278 17. RY*( 3) N 1 0.00104 0.98278 18. RY*( 4) N 1 0.00037 1.48634 19. RY*( 5) N 1 0.00037 1.48634 20. RY*( 6) N 1 0.00031 0.68876 21. RY*( 7) N 1 0.00022 1.64398 22. RY*( 8) N 1 0.00022 1.64398 23. RY*( 9) N 1 0.00000 1.57333 24. RY*( 1) I 2 0.00070 1.52085 25. RY*( 2) I 2 0.00052 0.41290 26. RY*( 3) I 2 0.00026 1.99245 27. RY*( 4) I 2 0.00001 6.76109 28. RY*( 1) I 3 0.00070 1.52085 29. RY*( 2) I 3 0.00052 0.41290 30. RY*( 3) I 3 0.00026 1.99245 31. RY*( 4) I 3 0.00001 6.76109 32. RY*( 1) I 4 0.00070 1.52085 33. RY*( 2) I 4 0.00052 0.41290 34. RY*( 3) I 4 0.00026 1.99245 35. RY*( 4) I 4 0.00001 6.76109 36. BD*( 1) N 1 - I 2 0.06222 -0.09538 37. BD*( 1) N 1 - I 3 0.06222 -0.09538 38. BD*( 1) N 1 - I 4 0.06222 -0.09538 ------------------------------- Total Lewis 165.80391 ( 99.8819%) Valence non-Lewis 0.18665 ( 0.1124%) Rydberg non-Lewis 0.00944 ( 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000197168 2 53 0.000000000 -0.000034810 -0.000065723 3 53 0.000030146 0.000017405 -0.000065723 4 53 -0.000030146 0.000017405 -0.000065723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197168 RMS 0.000067988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236604 RMS 0.000121108 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 0.11482 R2 0.00000 0.11482 R3 0.00000 0.00000 0.11482 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 --- 0.06979 0.11482 0.11482 0.11482 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.20776378D-06 EMin= 6.97886009D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00206243 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 ClnCor: largest displacement from symmetrization is 1.73D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12668 -0.00001 0.00000 -0.00011 -0.00011 4.12657 R2 4.12668 -0.00001 0.00000 -0.00011 -0.00011 4.12657 R3 4.12668 -0.00001 0.00000 -0.00011 -0.00011 4.12657 A1 1.93545 -0.00002 0.00000 -0.00124 -0.00125 1.93420 A2 1.93545 -0.00015 0.00000 -0.00126 -0.00125 1.93420 A3 1.93545 -0.00015 0.00000 -0.00126 -0.00125 1.93420 D1 -2.15833 0.00024 0.00000 0.00339 0.00339 -2.15494 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.003880 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-6.017451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648714 2 53 0 0.000000 2.075810 -0.029153 3 53 0 -1.797704 -1.037905 -0.029153 4 53 0 1.797704 -1.037905 -0.029153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183687 0.000000 3 I 2.183687 3.595408 0.000000 4 I 2.183687 3.595408 3.595408 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.649282 2 53 0 0.000000 2.075810 -0.028585 3 53 0 -1.797704 -1.037905 -0.028585 4 53 0 1.797704 -1.037905 -0.028585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115250 0.6115250 0.3080761 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 57.2584709792 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: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\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=1161068. 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. SCF Done: E(RB3LYP) = -88.8085883952 A.U. after 8 cycles NFock= 8 Conv=0.34D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000043115 2 53 0.000000000 0.000096029 0.000014372 3 53 -0.000083164 -0.000048015 0.000014372 4 53 0.000083164 -0.000048015 0.000014372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096029 RMS 0.000050119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140134 RMS 0.000091535 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= -2.34D-07 DEPred=-6.02D-07 R= 3.88D-01 Trust test= 3.88D-01 RLast= 4.03D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11979 R2 0.00497 0.11979 R3 0.00497 0.00497 0.11979 A1 -0.00185 -0.00185 -0.00185 0.16909 A2 0.00920 0.00920 0.00920 -0.07806 0.19877 A3 0.00920 0.00920 0.00920 -0.07806 -0.05123 D1 -0.01918 -0.01918 -0.01918 -0.00293 -0.04474 A3 D1 A3 0.19877 D1 -0.04474 0.07509 ITU= 0 0 Eigenvalues --- 0.08146 0.11482 0.11482 0.14712 0.25000 Eigenvalues --- 0.26997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.40405277D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61936 0.38064 Iteration 1 RMS(Cart)= 0.00080378 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.13D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12657 0.00009 0.00004 0.00042 0.00046 4.12703 R2 4.12657 0.00009 0.00004 0.00042 0.00046 4.12703 R3 4.12657 0.00009 0.00004 0.00042 0.00046 4.12703 A1 1.93420 0.00001 0.00048 -0.00008 0.00040 1.93459 A2 1.93420 0.00009 0.00048 -0.00008 0.00040 1.93459 A3 1.93420 0.00009 0.00048 -0.00008 0.00040 1.93459 D1 -2.15494 -0.00014 -0.00129 0.00022 -0.00107 -2.15601 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-1.725155D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1837 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1837 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1837 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8214 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8214 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 110.8214 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -123.4689 -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 0.648714 2 53 0 0.000000 2.075810 -0.029153 3 53 0 -1.797704 -1.037905 -0.029153 4 53 0 1.797704 -1.037905 -0.029153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183687 0.000000 3 I 2.183687 3.595408 0.000000 4 I 2.183687 3.595408 3.595408 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.649282 2 53 0 0.000000 2.075810 -0.028585 3 53 0 -1.797704 -1.037905 -0.028585 4 53 0 1.797704 -1.037905 -0.028585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115250 0.6115250 0.3080761 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47092 -0.87777 -0.70075 -0.70075 -0.63513 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37578 -0.30239 -0.30239 Alpha occ. eigenvalues -- -0.28093 -0.28093 -0.26768 -0.25784 Alpha virt. eigenvalues -- -0.16899 -0.09072 -0.09072 0.34123 0.34663 Alpha virt. eigenvalues -- 0.34663 0.36523 0.36523 0.36921 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44567 0.69022 0.78022 0.78022 Alpha virt. eigenvalues -- 0.99456 1.62980 1.62980 1.67651 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59175 10.08072 10.08072 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535620 0.076281 0.076281 0.076281 2 I 0.076281 6.778541 -0.054821 -0.054821 3 I 0.076281 -0.054821 6.778541 -0.054821 4 I 0.076281 -0.054821 -0.054821 6.778541 Mulliken charges: 1 1 N -0.764463 2 I 0.254821 3 I 0.254821 4 I 0.254821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764463 2 I 0.254821 3 I 0.254821 4 I 0.254821 Electronic spatial extent (au): = 476.1950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3123 Tot= 1.3123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5849 YY= -61.5849 ZZ= -68.4366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2839 YY= 2.2839 ZZ= -4.5678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0026 ZZZ= -7.7940 XYY= 0.0000 XXY= -17.0026 XXZ= -7.7628 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4362 YYYY= -804.4362 ZZZZ= -131.6833 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0538 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1454 XXZZ= -171.4525 YYZZ= -171.4525 XXYZ= 10.0538 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725847097922D+01 E-N=-3.074424415196D+02 KE= 6.374384936379D+01 Symmetry A' KE= 5.774094133317D+01 Symmetry A" KE= 6.002908030622D+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 dspace freq Storage needed: 4538 in NPA, 5920 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38230 2 N 1 S Val( 2S) 1.86226 -0.81128 3 N 1 S Ryd( 3S) 0.00132 1.02250 4 N 1 px Val( 2p) 1.24615 -0.31500 5 N 1 px Ryd( 3p) 0.00087 0.80450 6 N 1 py Val( 2p) 1.24615 -0.31500 7 N 1 py Ryd( 3p) 0.00087 0.80450 8 N 1 pz Val( 2p) 1.47472 -0.30508 9 N 1 pz Ryd( 3p) 0.00064 0.67037 10 N 1 dxy Ryd( 3d) 0.00102 1.65391 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65391 14 N 1 dz2 Ryd( 3d) 0.00135 1.65923 15 I 2 S Val( 5S) 1.94409 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44944 17 I 2 px Val( 5p) 1.98223 -0.29147 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89783 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45042 21 I 2 pz Val( 5p) 1.89133 -0.28440 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94409 -0.66386 24 I 3 S Ryd( 6S) 0.00026 9.44944 25 I 3 px Val( 5p) 1.16893 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44102 27 I 3 py Val( 5p) 1.71113 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42222 29 I 3 pz Val( 5p) 1.89133 -0.28440 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94409 -0.66386 32 I 4 S Ryd( 6S) 0.00026 9.44944 33 I 4 px Val( 5p) 1.16893 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44102 35 I 4 py Val( 5p) 1.71113 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42222 37 I 4 pz Val( 5p) 1.89133 -0.28440 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84007 1.99995 5.82928 0.01084 7.84007 I 2 0.28002 46.00000 6.71547 0.00450 52.71998 I 3 0.28002 46.00000 6.71547 0.00450 52.71998 I 4 0.28002 46.00000 6.71547 0.00450 52.71998 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02435 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97565 ( 99.9853% of 166) Natural Rydberg Basis 0.02435 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80477 0.19523 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80482 ( 99.249% of 26) ================== ============================ Total Lewis 165.80477 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18581 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19523 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5142 -0.0015 0.0000 0.0000 -0.0304 -0.0173 0.0053 ( 37.17%) 0.6096* I 2 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9466 0.0536 0.2437 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.7065 -0.0020 0.4079 -0.0011 0.5142 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6096* I 3 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 -0.8198 0.0464 -0.4733 0.0268 -0.2437 0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.7065 -0.0020 -0.4079 0.0011 -0.5142 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6096* I 4 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 -0.8198 0.0464 0.4733 -0.0268 0.2437 -0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.33%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8907 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4540 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0923 -0.0077 -0.3977 -0.0009 7. (1.98250) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95468) LP ( 3) I 2 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.0000 0.0000 0.3034 0.0045 0.8843 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0799 0.0066 -0.0461 0.0038 -0.3977 -0.0009 10. (1.98250) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95468) LP ( 3) I 3 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 -0.2628 -0.0039 -0.1517 -0.0022 0.8843 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0799 -0.0066 -0.0461 0.0038 -0.3977 -0.0009 13. (1.98250) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95468) LP ( 3) I 4 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.2628 0.0039 -0.1517 -0.0022 0.8843 0.0089 15. (0.00135) RY*( 1) N 1 s( 76.43%)p 0.05( 3.81%)d 0.26( 19.77%) 0.0000 -0.0083 0.8742 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1949 0.0000 0.0000 0.0000 0.0000 -0.4446 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.27%)d 3.93( 79.73%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7335 -0.5092 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.27%)d 3.93( 79.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5092 0.7335 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.04%)p31.62( 96.19%)d 0.25( 0.77%) 0.0000 -0.0112 0.1741 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0876 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2794 0.0000 0.0000 0.0000 0.0000 0.8598 0.4255 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0418 0.2794 0.0000 0.0000 0.0000 0.0000 0.4255 0.8598 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.53%)p 0.00( 0.06%)d 3.87( 79.41%) 24. (0.00070) RY*( 1) I 2 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 0.0000 0.0000 0.0573 0.8733 -0.0178 -0.3895 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 0.0000 0.0000 -0.0017 0.2545 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.72%)p 0.34( 25.28%) 28. (0.00070) RY*( 1) I 3 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 -0.0496 -0.7563 -0.0286 -0.4366 -0.0178 -0.3895 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 0.0015 -0.2204 0.0009 -0.1272 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.72%)p 0.34( 25.28%) 32. (0.00070) RY*( 1) I 4 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 0.0496 0.7563 -0.0286 -0.4366 -0.0178 -0.3895 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 -0.0015 0.2204 0.0009 -0.1272 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.72%)p 0.34( 25.28%) 36. (0.06194) BD*( 1) N 1 - I 2 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5142 0.0015 0.0000 0.0000 0.0304 0.0173 -0.0053 ( 62.83%) -0.7927* I 2 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9466 -0.0536 -0.2437 0.0220 37. (0.06194) BD*( 1) N 1 - I 3 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 -0.7065 0.0020 -0.4079 0.0011 -0.5142 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7927* I 3 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.8198 -0.0464 0.4733 -0.0268 0.2437 -0.0220 38. (0.06194) BD*( 1) N 1 - I 4 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.7065 0.0020 0.4079 -0.0011 0.5142 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7927* I 4 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.8198 -0.0464 -0.4733 0.0268 -0.2437 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.1 2. BD ( 1) N 1 - I 3 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.1 3. BD ( 1) N 1 - I 4 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.1 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 330.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99850 -0.49970 2. BD ( 1) N 1 - I 3 1.99850 -0.49970 3. BD ( 1) N 1 - I 4 1.99850 -0.49970 4. CR ( 1) N 1 1.99995 -14.38221 5. LP ( 1) N 1 1.99889 -0.67870 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98250 -0.29157 37(v),38(v) 8. LP ( 3) I 2 1.95468 -0.33442 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98250 -0.29157 36(v),38(v) 11. LP ( 3) I 3 1.95468 -0.33442 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98250 -0.29157 36(v),37(v) 14. LP ( 3) I 4 1.95468 -0.33442 36(v),37(v) 15. RY*( 1) N 1 0.00135 1.09079 16. RY*( 2) N 1 0.00104 0.98224 17. RY*( 3) N 1 0.00104 0.98224 18. RY*( 4) N 1 0.00037 1.48629 19. RY*( 5) N 1 0.00037 1.48629 20. RY*( 6) N 1 0.00031 0.68873 21. RY*( 7) N 1 0.00022 1.64425 22. RY*( 8) N 1 0.00022 1.64425 23. RY*( 9) N 1 0.00000 1.57250 24. RY*( 1) I 2 0.00070 1.52923 25. RY*( 2) I 2 0.00052 0.41292 26. RY*( 3) I 2 0.00027 1.98850 27. RY*( 4) I 2 0.00001 6.75796 28. RY*( 1) I 3 0.00070 1.52923 29. RY*( 2) I 3 0.00052 0.41292 30. RY*( 3) I 3 0.00027 1.98850 31. RY*( 4) I 3 0.00001 6.75796 32. RY*( 1) I 4 0.00070 1.52923 33. RY*( 2) I 4 0.00052 0.41292 34. RY*( 3) I 4 0.00027 1.98850 35. RY*( 4) I 4 0.00001 6.75796 36. BD*( 1) N 1 - I 2 0.06194 -0.09536 37. BD*( 1) N 1 - I 3 0.06194 -0.09536 38. BD*( 1) N 1 - I 4 0.06194 -0.09536 ------------------------------- Total Lewis 165.80477 ( 99.8824%) Valence non-Lewis 0.18581 ( 0.1119%) Rydberg non-Lewis 0.00942 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-044|FOpt|RB3LYP|Gen|I3N1|HW4717|21-May- 2019|0||# opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo= read||ni3 dspace freq||0,1|N,0.,0.,0.6487139381|I,0.000000002,2.075809 5526,-0.0291530644|I,-1.797703807,-1.0379047746,-0.0291530644|I,1.7977 03805,-1.037904778,-0.0291530644||Version=EM64W-G09RevD.01|State=1-A1| HF=-88.8085884|RMSD=3.420e-009|RMSF=5.012e-005|Dipole=0.,0.,-0.5162833 |Quadrupole=1.6980205,1.6980205,-3.3960411,0.,0.,0.|PG=C03V [C3(N1),3S GV(I1)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 14:12:18 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: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\chk.chk" --------------- ni3 dspace freq --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.6487139381 I,0,0.000000002,2.0758095526,-0.0291530644 I,0,-1.797703807,-1.0379047746,-0.0291530644 I,0,1.797703805,-1.037904778,-0.0291530644 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1837 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1837 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1837 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8214 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8214 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8214 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -123.4689 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 0.648714 2 53 0 0.000000 2.075810 -0.029153 3 53 0 -1.797704 -1.037905 -0.029153 4 53 0 1.797704 -1.037905 -0.029153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183687 0.000000 3 I 2.183687 3.595408 0.000000 4 I 2.183687 3.595408 3.595408 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.649282 2 53 0 0.000000 2.075810 -0.028585 3 53 0 -1.797704 -1.037905 -0.028585 4 53 0 1.797704 -1.037905 -0.028585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115250 0.6115250 0.3080761 Basis read from chk: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\chk.chk" (5 D, 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 57.2584709792 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: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\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=1161068. 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. SCF Done: E(RB3LYP) = -88.8085883952 A.U. after 1 cycles NFock= 1 Conv=0.77D-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 0.88847035D-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. 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. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.05D+02 8.43D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.01D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.03D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.33D-05 2.57D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.54D-10 8.29D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.63D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47092 -0.87777 -0.70075 -0.70075 -0.63513 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37578 -0.30239 -0.30239 Alpha occ. eigenvalues -- -0.28093 -0.28093 -0.26768 -0.25784 Alpha virt. eigenvalues -- -0.16899 -0.09072 -0.09072 0.34123 0.34663 Alpha virt. eigenvalues -- 0.34663 0.36523 0.36523 0.36921 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44567 0.69022 0.78022 0.78022 Alpha virt. eigenvalues -- 0.99456 1.62980 1.62980 1.67651 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59175 10.08072 10.08072 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535620 0.076281 0.076281 0.076281 2 I 0.076281 6.778541 -0.054821 -0.054821 3 I 0.076281 -0.054821 6.778541 -0.054821 4 I 0.076281 -0.054821 -0.054821 6.778541 Mulliken charges: 1 1 N -0.764464 2 I 0.254821 3 I 0.254821 4 I 0.254821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764464 2 I 0.254821 3 I 0.254821 4 I 0.254821 APT charges: 1 1 N 0.635790 2 I -0.211972 3 I -0.211940 4 I -0.211940 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.635790 2 I -0.211972 3 I -0.211940 4 I -0.211940 Electronic spatial extent (au): = 476.1950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3123 Tot= 1.3123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5849 YY= -61.5849 ZZ= -68.4366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2839 YY= 2.2839 ZZ= -4.5678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0026 ZZZ= -7.7940 XYY= 0.0000 XXY= -17.0026 XXZ= -7.7628 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4362 YYYY= -804.4362 ZZZZ= -131.6833 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0538 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1454 XXZZ= -171.4525 YYZZ= -171.4525 XXYZ= 10.0538 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725847097922D+01 E-N=-3.074424419252D+02 KE= 6.374384949127D+01 Symmetry A' KE= 5.774094143042D+01 Symmetry A" KE= 6.002908060853D+00 Exact polarizability: 96.283 0.000 96.284 0.000 -0.001 13.163 Approx polarizability: 154.553 0.000 154.553 0.000 0.000 26.575 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ni3 dspace freq Storage needed: 4538 in NPA, 5920 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.38230 2 N 1 S Val( 2S) 1.86226 -0.81128 3 N 1 S Ryd( 3S) 0.00132 1.02250 4 N 1 px Val( 2p) 1.24615 -0.31500 5 N 1 px Ryd( 3p) 0.00087 0.80450 6 N 1 py Val( 2p) 1.24615 -0.31500 7 N 1 py Ryd( 3p) 0.00087 0.80450 8 N 1 pz Val( 2p) 1.47472 -0.30508 9 N 1 pz Ryd( 3p) 0.00064 0.67037 10 N 1 dxy Ryd( 3d) 0.00102 1.65391 11 N 1 dxz Ryd( 3d) 0.00188 1.65360 12 N 1 dyz Ryd( 3d) 0.00188 1.65360 13 N 1 dx2y2 Ryd( 3d) 0.00102 1.65391 14 N 1 dz2 Ryd( 3d) 0.00135 1.65923 15 I 2 S Val( 5S) 1.94409 -0.66386 16 I 2 S Ryd( 6S) 0.00026 9.44944 17 I 2 px Val( 5p) 1.98223 -0.29147 18 I 2 px Ryd( 6p) 0.00080 0.41282 19 I 2 py Val( 5p) 0.89783 -0.24875 20 I 2 py Ryd( 6p) 0.00261 0.45042 21 I 2 pz Val( 5p) 1.89133 -0.28440 22 I 2 pz Ryd( 6p) 0.00084 0.38765 23 I 3 S Val( 5S) 1.94409 -0.66386 24 I 3 S Ryd( 6S) 0.00026 9.44944 25 I 3 px Val( 5p) 1.16893 -0.25943 26 I 3 px Ryd( 6p) 0.00216 0.44102 27 I 3 py Val( 5p) 1.71113 -0.28079 28 I 3 py Ryd( 6p) 0.00125 0.42222 29 I 3 pz Val( 5p) 1.89133 -0.28440 30 I 3 pz Ryd( 6p) 0.00084 0.38765 31 I 4 S Val( 5S) 1.94409 -0.66386 32 I 4 S Ryd( 6S) 0.00026 9.44944 33 I 4 px Val( 5p) 1.16893 -0.25943 34 I 4 px Ryd( 6p) 0.00216 0.44102 35 I 4 py Val( 5p) 1.71113 -0.28079 36 I 4 py Ryd( 6p) 0.00125 0.42222 37 I 4 pz Val( 5p) 1.89133 -0.28440 38 I 4 pz Ryd( 6p) 0.00084 0.38765 [138 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.84007 1.99995 5.82928 0.01084 7.84007 I 2 0.28002 46.00000 6.71547 0.00450 52.71998 I 3 0.28002 46.00000 6.71547 0.00450 52.71998 I 4 0.28002 46.00000 6.71547 0.00450 52.71998 ======================================================================= * Total * 0.00000 139.99995 25.97569 0.02435 166.00000 Natural Population -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.9976% of 2) Valence 25.97569 ( 99.9065% of 26) Natural Minimal Basis 165.97565 ( 99.9853% of 166) Natural Rydberg Basis 0.02435 ( 0.0147% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.86)2p( 3.97)3d( 0.01) I 2 [core]5S( 1.94)5p( 4.77) I 3 [core]5S( 1.94)5p( 4.77) I 4 [core]5S( 1.94)5p( 4.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 165.80477 0.19523 1 3 0 10 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 138.00000 Core 1.99995 ( 99.998% of 2) Valence Lewis 25.80482 ( 99.249% of 26) ================== ============================ Total Lewis 165.80477 ( 99.882% of 166) ----------------------------------------------------- Valence non-Lewis 0.18581 ( 0.112% of 166) Rydberg non-Lewis 0.00942 ( 0.006% of 166) ================== ============================ Total non-Lewis 0.19523 ( 0.118% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) N 1 - I 2 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.0000 0.0000 0.8157 -0.0023 -0.5142 -0.0015 0.0000 0.0000 -0.0304 -0.0173 0.0053 ( 37.17%) 0.6096* I 2 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.0000 0.0000 -0.9466 0.0536 0.2437 -0.0220 2. (1.99850) BD ( 1) N 1 - I 3 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.7065 -0.0020 0.4079 -0.0011 0.5142 0.0015 -0.0150 -0.0263 -0.0152 -0.0086 -0.0053 ( 37.17%) 0.6096* I 3 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 -0.8198 0.0464 -0.4733 0.0268 -0.2437 0.0220 3. (1.99850) BD ( 1) N 1 - I 4 ( 62.83%) 0.7927* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 0.7065 -0.0020 -0.4079 0.0011 -0.5142 -0.0015 -0.0150 -0.0263 0.0152 0.0086 0.0053 ( 37.17%) 0.6096* I 4 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 -0.8198 0.0464 0.4733 -0.0268 0.2437 -0.0220 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99889) LP ( 1) N 1 s( 79.33%)p 0.26( 20.63%)d 0.00( 0.05%) 0.0000 0.8907 -0.0047 0.0000 0.0000 0.0000 0.0000 0.4540 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (1.99963) LP ( 1) I 2 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0000 0.0000 0.0923 -0.0077 -0.3977 -0.0009 7. (1.98250) LP ( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0118 0.0000 0.0000 0.0000 0.0000 8. (1.95468) LP ( 3) I 2 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.0000 0.0000 0.3034 0.0045 0.8843 0.0089 9. (1.99963) LP ( 1) I 3 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 -0.0799 0.0066 -0.0461 0.0038 -0.3977 -0.0009 10. (1.98250) LP ( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 -0.0059 0.8660 0.0102 0.0000 0.0000 11. (1.95468) LP ( 3) I 3 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 -0.2628 -0.0039 -0.1517 -0.0022 0.8843 0.0089 12. (1.99963) LP ( 1) I 4 s( 83.33%)p 0.20( 16.67%) 0.9129 -0.0014 0.0799 -0.0066 -0.0461 0.0038 -0.3977 -0.0009 13. (1.98250) LP ( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.0059 0.8660 0.0102 0.0000 0.0000 14. (1.95468) LP ( 3) I 4 s( 12.58%)p 6.95( 87.42%) 0.3546 0.0005 0.2628 0.0039 -0.1517 -0.0022 0.8843 0.0089 15. (0.00135) RY*( 1) N 1 s( 76.43%)p 0.05( 3.81%)d 0.26( 19.77%) 0.0000 -0.0083 0.8742 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1949 0.0000 0.0000 0.0000 0.0000 -0.4446 16. (0.00104) RY*( 2) N 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.0130 0.0000 0.0000 0.0000 17. (0.00104) RY*( 3) N 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8481 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.5296 0.0000 18. (0.00037) RY*( 4) N 1 s( 0.00%)p 1.00( 20.27%)d 3.93( 79.73%) 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 0.7335 -0.5092 0.0000 0.0000 0.0000 19. (0.00037) RY*( 5) N 1 s( 0.00%)p 1.00( 20.27%)d 3.93( 79.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.4503 0.0000 0.0000 0.0000 0.0000 -0.5092 0.7335 0.0000 20. (0.00031) RY*( 6) N 1 s( 3.04%)p31.62( 96.19%)d 0.25( 0.77%) 0.0000 -0.0112 0.1741 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9808 0.0000 0.0000 0.0000 0.0000 -0.0876 21. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.2794 0.0000 0.0000 0.0000 0.0000 0.8598 0.4255 0.0000 22. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 7.98%)d11.53( 92.02%) 0.0000 0.0000 0.0000 0.0418 0.2794 0.0000 0.0000 0.0000 0.0000 0.4255 0.8598 0.0000 0.0000 0.0000 23. (0.00000) RY*( 9) N 1 s( 20.53%)p 0.00( 0.06%)d 3.87( 79.41%) 24. (0.00070) RY*( 1) I 2 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 0.0000 0.0000 0.0573 0.8733 -0.0178 -0.3895 25. (0.00052) RY*( 2) I 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00027) RY*( 3) I 2 s( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 0.0000 0.0000 -0.0017 0.2545 -0.0096 0.8744 27. (0.00001) RY*( 4) I 2 s( 74.72%)p 0.34( 25.28%) 28. (0.00070) RY*( 1) I 3 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 -0.0496 -0.7563 -0.0286 -0.4366 -0.0178 -0.3895 29. (0.00052) RY*( 2) I 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0059 -0.5000 -0.0102 0.8660 0.0000 0.0000 30. (0.00027) RY*( 3) I 3 s( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 0.0015 -0.2204 0.0009 -0.1272 -0.0096 0.8744 31. (0.00001) RY*( 4) I 3 s( 74.72%)p 0.34( 25.28%) 32. (0.00070) RY*( 1) I 4 s( 8.21%)p11.18( 91.79%) -0.0062 0.2864 0.0496 0.7563 -0.0286 -0.4366 -0.0178 -0.3895 33. (0.00052) RY*( 2) I 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0059 0.5000 -0.0102 0.8660 0.0000 0.0000 34. (0.00027) RY*( 3) I 4 s( 17.05%)p 4.86( 82.95%) -0.0004 0.4129 -0.0015 0.2204 0.0009 -0.1272 -0.0096 0.8744 35. (0.00001) RY*( 4) I 4 s( 74.72%)p 0.34( 25.28%) 36. (0.06194) BD*( 1) N 1 - I 2 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 0.0000 0.0000 -0.8157 0.0023 0.5142 0.0015 0.0000 0.0000 0.0304 0.0173 -0.0053 ( 62.83%) -0.7927* I 2 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.0000 0.0000 0.9466 -0.0536 -0.2437 0.0220 37. (0.06194) BD*( 1) N 1 - I 3 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 0.2623 0.0104 -0.7065 0.0020 -0.4079 0.0011 -0.5142 -0.0015 0.0150 0.0263 0.0152 0.0086 0.0053 ( 62.83%) -0.7927* I 3 s( 4.12%)p23.30( 95.88%) 0.2023 0.0156 0.8198 -0.0464 0.4733 -0.0268 0.2437 -0.0220 38. (0.06194) BD*( 1) N 1 - I 4 ( 37.17%) 0.6096* N 1 s( 6.89%)p13.49( 92.98%)d 0.02( 0.12%) 0.0000 -0.2623 -0.0104 -0.7065 0.0020 0.4079 -0.0011 0.5142 0.0015 0.0150 0.0263 -0.0152 -0.0086 -0.0053 ( 62.83%) -0.7927* I 4 s( 4.12%)p23.30( 95.88%) -0.2023 -0.0156 0.8198 -0.0464 -0.4733 0.0268 -0.2437 0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - I 2 108.1 90.0 122.4 90.0 14.3 76.1 270.0 4.1 2. BD ( 1) N 1 - I 3 108.1 210.0 122.4 210.0 14.3 76.1 30.0 4.1 3. BD ( 1) N 1 - I 4 108.1 330.0 122.4 330.0 14.3 76.1 150.0 4.1 7. LP ( 2) I 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) I 2 -- -- 19.0 90.0 -- -- -- -- 10. LP ( 2) I 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3) I 3 -- -- 19.0 210.0 -- -- -- -- 13. LP ( 2) I 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3) I 4 -- -- 19.0 330.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 7. LP ( 2) I 2 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 7. LP ( 2) I 2 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 8. LP ( 3) I 2 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 8. LP ( 3) I 2 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 10. LP ( 2) I 3 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 10. LP ( 2) I 3 / 38. BD*( 1) N 1 - I 4 1.10 0.20 0.013 11. LP ( 3) I 3 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 11. LP ( 3) I 3 / 38. BD*( 1) N 1 - I 4 2.33 0.24 0.021 13. LP ( 2) I 4 / 36. BD*( 1) N 1 - I 2 1.10 0.20 0.013 13. LP ( 2) I 4 / 37. BD*( 1) N 1 - I 3 1.10 0.20 0.013 14. LP ( 3) I 4 / 36. BD*( 1) N 1 - I 2 2.33 0.24 0.021 14. LP ( 3) I 4 / 37. BD*( 1) N 1 - I 3 2.33 0.24 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (I3N) 1. BD ( 1) N 1 - I 2 1.99850 -0.49970 2. BD ( 1) N 1 - I 3 1.99850 -0.49970 3. BD ( 1) N 1 - I 4 1.99850 -0.49970 4. CR ( 1) N 1 1.99995 -14.38221 5. LP ( 1) N 1 1.99889 -0.67870 6. LP ( 1) I 2 1.99963 -0.61211 7. LP ( 2) I 2 1.98250 -0.29157 37(v),38(v) 8. LP ( 3) I 2 1.95468 -0.33442 37(v),38(v) 9. LP ( 1) I 3 1.99963 -0.61211 10. LP ( 2) I 3 1.98250 -0.29157 36(v),38(v) 11. LP ( 3) I 3 1.95468 -0.33442 36(v),38(v) 12. LP ( 1) I 4 1.99963 -0.61211 13. LP ( 2) I 4 1.98250 -0.29157 36(v),37(v) 14. LP ( 3) I 4 1.95468 -0.33442 36(v),37(v) 15. RY*( 1) N 1 0.00135 1.09079 16. RY*( 2) N 1 0.00104 0.98224 17. RY*( 3) N 1 0.00104 0.98224 18. RY*( 4) N 1 0.00037 1.48629 19. RY*( 5) N 1 0.00037 1.48629 20. RY*( 6) N 1 0.00031 0.68873 21. RY*( 7) N 1 0.00022 1.64425 22. RY*( 8) N 1 0.00022 1.64425 23. RY*( 9) N 1 0.00000 1.57250 24. RY*( 1) I 2 0.00070 1.52923 25. RY*( 2) I 2 0.00052 0.41292 26. RY*( 3) I 2 0.00027 1.98850 27. RY*( 4) I 2 0.00001 6.75796 28. RY*( 1) I 3 0.00070 1.52923 29. RY*( 2) I 3 0.00052 0.41292 30. RY*( 3) I 3 0.00027 1.98850 31. RY*( 4) I 3 0.00001 6.75796 32. RY*( 1) I 4 0.00070 1.52923 33. RY*( 2) I 4 0.00052 0.41292 34. RY*( 3) I 4 0.00027 1.98850 35. RY*( 4) I 4 0.00001 6.75796 36. BD*( 1) N 1 - I 2 0.06194 -0.09536 37. BD*( 1) N 1 - I 3 0.06194 -0.09536 38. BD*( 1) N 1 - I 4 0.06194 -0.09536 ------------------------------- Total Lewis 165.80477 ( 99.8824%) Valence non-Lewis 0.18581 ( 0.1119%) Rydberg non-Lewis 0.00942 ( 0.0057%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -12.7235 -12.7174 -6.4219 -0.0039 0.0189 0.0620 Low frequencies --- 101.0768 101.0775 147.4583 Diagonal vibrational polarizability: 12.5075224 12.5102816 1.3332636 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 101.0767 101.0775 147.4583 Red. masses -- 115.8378 115.8384 103.1235 Frc consts -- 0.6973 0.6973 1.3211 IR Inten -- 1.0168 1.0162 0.8952 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 -0.51 -0.02 3 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 0.44 0.26 -0.02 4 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 -0.44 0.26 -0.02 4 5 6 A1 E E Frequencies -- 356.5821 466.5884 466.5885 Red. masses -- 14.8496 14.7175 14.7175 Frc consts -- 1.1125 1.8878 1.8878 IR Inten -- 1.0646 79.5155 79.5503 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 -- 2951.214142951.214145858.10290 X 0.06214 0.99807 0.00000 Y 0.99807 -0.06214 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02935 0.02935 0.01479 Rotational constants (GHZ): 0.61152 0.61152 0.30808 Zero-point vibrational energy 9805.6 (Joules/Mol) 2.34360 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.43 145.43 212.16 513.04 671.32 (Kelvin) 671.32 Zero-point correction= 0.003735 (Hartree/Particle) Thermal correction to Energy= 0.009534 Thermal correction to Enthalpy= 0.010479 Thermal correction to Gibbs Free Energy= -0.030445 Sum of electronic and zero-point Energies= -88.804854 Sum of electronic and thermal Energies= -88.799054 Sum of electronic and thermal Enthalpies= -88.798110 Sum of electronic and thermal Free Energies= -88.839034 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.983 15.974 86.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.205 10.012 12.203 Vibration 1 0.604 1.948 3.433 Vibration 2 0.604 1.948 3.433 Vibration 3 0.617 1.905 2.705 Vibration 4 0.732 1.562 1.137 Vibration 5 0.824 1.324 0.747 Vibration 6 0.824 1.324 0.747 Q Log10(Q) Ln(Q) Total Bot 0.100875D+15 14.003783 32.244902 Total V=0 0.526807D+16 15.721651 36.200440 Vib (Bot) 0.383986D+00 -0.415684 -0.957148 Vib (Bot) 1 0.202999D+01 0.307494 0.708031 Vib (Bot) 2 0.202997D+01 0.307491 0.708023 Vib (Bot) 3 0.137609D+01 0.138648 0.319250 Vib (Bot) 4 0.515187D+00 -0.288035 -0.663225 Vib (Bot) 5 0.362543D+00 -0.440641 -1.014613 Vib (Bot) 6 0.362543D+00 -0.440641 -1.014613 Vib (V=0) 0.200532D+02 1.302184 2.998389 Vib (V=0) 1 0.259066D+01 0.413410 0.951913 Vib (V=0) 2 0.259065D+01 0.413408 0.951907 Vib (V=0) 3 0.196412D+01 0.293167 0.675043 Vib (V=0) 4 0.121793D+01 0.085621 0.197149 Vib (V=0) 5 0.111761D+01 0.048289 0.111189 Vib (V=0) 6 0.111761D+01 0.048289 0.111189 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852323D+06 5.930604 13.655721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000043123 2 53 0.000000000 0.000096026 0.000014374 3 53 -0.000083161 -0.000048013 0.000014374 4 53 0.000083161 -0.000048013 0.000014374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096026 RMS 0.000050118 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140139 RMS 0.000091535 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 0.08959 R2 0.01496 0.08959 R3 0.01496 0.01496 0.08959 A1 0.00858 0.00858 -0.01360 0.08797 A2 0.01927 -0.00854 0.02237 -0.06396 0.18511 A3 -0.00854 0.01927 0.02237 -0.06396 -0.02139 D1 -0.01859 -0.01859 -0.01420 -0.02235 -0.03378 A3 D1 A3 0.18513 D1 -0.03378 0.07644 ITU= 0 Eigenvalues --- 0.06657 0.06901 0.07887 0.13746 0.21213 Eigenvalues --- 0.23938 Angle between quadratic step and forces= 17.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080692 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 3.21D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12657 0.00009 0.00000 0.00050 0.00050 4.12707 R2 4.12657 0.00009 0.00000 0.00050 0.00050 4.12707 R3 4.12657 0.00009 0.00000 0.00050 0.00050 4.12707 A1 1.93420 0.00001 0.00000 0.00039 0.00039 1.93458 A2 1.93420 0.00009 0.00000 0.00039 0.00039 1.93458 A3 1.93420 0.00009 0.00000 0.00039 0.00039 1.93458 D1 -2.15494 -0.00014 0.00000 -0.00104 -0.00104 -2.15598 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-1.750931D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1837 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1837 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1837 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8214 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8214 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 110.8214 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -123.4689 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-044|Freq|RB3LYP|Gen|I3N1|HW4717|21-May- 2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||ni3 dspace freq||0,1|N,0.,0.,0.6487139381|I,0.000000002,2.075809 5526,-0.0291530644|I,-1.797703807,-1.0379047746,-0.0291530644|I,1.7977 03805,-1.037904778,-0.0291530644||Version=EM64W-G09RevD.01|State=1-A1| HF=-88.8085884|RMSD=7.696e-010|RMSF=5.012e-005|ZeroPoint=0.0037348|The rmal=0.0095343|Dipole=0.,0.,-0.5162834|DipoleDeriv=1.0229724,0.,0.,0., 1.02321,-0.0000346,0.,-0.0002052,-0.1388127,0.0742858,0.,0.,0.,-0.7564 395,0.1571423,0.,0.3102532,0.0462376,-0.5486936,-0.3596791,-0.1360778, -0.359753,-0.1333904,-0.0785625,-0.2686467,-0.1550753,0.0462626,-0.548 6936,0.3596791,0.1360778,0.359753,-0.1333904,-0.0785625,0.2686467,-0.1 550753,0.0462626|Polar=96.2833642,0.,96.2841188,0.,-0.0014082,13.16269 62|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.10911517,0.,0.10911518,0.,0.00 000724,0.06339302,-0.01570139,0.,0.,0.01874538,0.,-0.05703684,0.016171 35,0.,0.08617375,0.,0.02407424,-0.02112655,0.,-0.01799784,0.01183196,- 0.04670493,-0.01789766,-0.01400569,-0.00152014,-0.01078891,0.00069948, 0.06931666,-0.01789651,-0.02603721,-0.00808749,-0.01181464,-0.01457031 ,-0.00303779,0.02919734,0.03560248,-0.02084894,-0.01203893,-0.02112989 ,0.00298054,0.00091312,0.00464730,0.01558658,0.00899892,0.01183196,-0. 04670493,0.01789766,0.01400569,-0.00152014,0.01078891,-0.00069948,-0.0 2109539,0.00051287,0.00228106,0.06931666,0.01789651,-0.02603721,-0.008 08749,0.01181464,-0.01457031,-0.00303779,-0.00051287,0.00500494,0.0021 2466,-0.02919734,0.03560248,0.02084894,-0.01203893,-0.02112989,-0.0029 8054,0.00091312,0.00464730,-0.00228106,0.00212466,0.00464730,-0.015586 58,0.00899892,0.01183196||0.,0.,0.00004312,0.,-0.00009603,-0.00001437, 0.00008316,0.00004801,-0.00001437,-0.00008316,0.00004801,-0.00001437|| |@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 14:12:45 2019.