Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4768. 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 10-May-2019 ****************************************** %chk=H:\Desktop\2ndyearlab\NI3\md5317_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen 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=1/1; 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=1/1; 99/9=1/99; ---------------- NI3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64823 I 0. 2.0761 -0.02854 I -1.79796 -1.03805 -0.02854 I 1.79796 -1.03805 -0.02854 Add virtual bond connecting atoms I2 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I3 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I4 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) 2.1836 estimate D2E/DX2 ! ! R2 R(1,3) 2.1836 estimate D2E/DX2 ! ! R3 R(1,4) 2.1836 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8497 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8497 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.8497 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -123.5453 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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183625 0.000000 3 I 2.183625 3.595918 0.000000 4 I 2.183625 3.595918 3.595918 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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113678 0.6113678 0.3079887 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 57.2564120893 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) = -88.8085885087 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 -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25777 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07990 10.07990 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536002 0.076198 0.076198 0.076198 2 I 0.076198 6.778389 -0.054726 -0.054726 3 I 0.076198 -0.054726 6.778389 -0.054726 4 I 0.076198 -0.054726 -0.054726 6.778389 Mulliken charges: 1 1 N -0.764595 2 I 0.254865 3 I 0.254865 4 I 0.254865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764595 2 I 0.254865 3 I 0.254865 4 I 0.254865 Electronic spatial extent (au): = 476.2463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7801 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7430 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7430 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5750 YYYY= -804.5750 ZZZZ= -131.6383 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0268 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1917 XXZZ= -171.4929 YYZZ= -171.4929 XXYZ= 10.0268 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725641208931D+01 E-N=-3.074387518938D+02 KE= 6.374382664829D+01 Symmetry A' KE= 5.774122300600D+01 Symmetry A" KE= 6.002603642290D+00 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 0.000061815 2 53 0.000000000 0.000063259 -0.000020605 3 53 -0.000054784 -0.000031629 -0.000020605 4 53 0.000054784 -0.000031629 -0.000020605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063259 RMS 0.000037749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066530 RMS 0.000043554 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 0.11485 R2 0.00000 0.11485 R3 0.00000 0.00000 0.11485 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 --- 0.07007 0.11485 0.11485 0.11485 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.15616473D-07 EMin= 7.00674253D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12645 0.00007 0.00000 0.00058 0.00058 4.12703 R2 4.12645 0.00007 0.00000 0.00058 0.00058 4.12703 R3 4.12645 0.00007 0.00000 0.00058 0.00058 4.12703 A1 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A2 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A3 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 D1 -2.15627 0.00000 0.00000 0.00000 0.00000 -2.15627 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-5.780824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8497 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8497 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.5453 -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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183625 0.000000 3 I 2.183625 3.595918 0.000000 4 I 2.183625 3.595918 3.595918 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 0.648227 2 53 0 0.000000 2.076104 -0.028538 3 53 0 -1.797959 -1.038052 -0.028538 4 53 0 1.797959 -1.038052 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113678 0.6113678 0.3079887 1|1| IMPERIAL COLLEGE-SKCH-135-036|FOpt|RB3LYP|Gen|I3N1|MD5317|10-May- 2019|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||NI3 Opt imisation||0,1|N,0.,0.,0.648227|I,-0.0000000976,2.076104,-0.028538|I,- 1.7979587561,-1.0380520845,-0.028538|I,1.7979588537,-1.0380519155,-0.0 28538||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.8085885|RMSD=3.129e- 010|RMSF=3.775e-005|Dipole=0.,0.,-0.5157315|Quadrupole=1.6994385,1.699 4385,-3.3988771,0.,0.,0.|PG=C03V [C3(N1),3SGV(I1)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 13:01:14 2019.