Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3216. 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 08-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vc2217\Desktop\3RDYEARLAB\VC_NI3_OPT_DP_SYMOP.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 Optimization DP ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64666 I 1.79853 -1.03838 -0.02847 I 0. 2.07676 -0.02847 I -1.79853 -1.03838 -0.02847 Add virtual bond connecting atoms I2 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I4 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I3 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 1.798527 -1.038380 -0.028469 3 53 0 0.000000 2.076760 -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 57.2476472539 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) = -88.8085881615 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= 5.724764725394D+01 E-N=-3.074217052951D+02 KE= 6.374336613984D+01 Symmetry A' KE= 5.774141855605D+01 Symmetry A" KE= 6.001947583797D+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 0.000197168 2 53 -0.000030145 0.000017404 -0.000065723 3 53 0.000000000 -0.000034809 -0.000065723 4 53 0.000030145 0.000017404 -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 0.000236603 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=-1.20775867D-06 EMin= 6.97886011D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00206242 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=-6.017426D-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 1.797704 -1.037905 -0.029153 3 53 0 0.000000 2.075810 -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 0.3080760 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 57.2584709578 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: "\\icnas4.cc.ic.ac.uk\vc2217\Desktop\3RDYEARLAB\VC_NI3_OPT_DP_SYMOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1161146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8085883952 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. 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 0.000083164 -0.000048015 0.000014372 3 53 0.000000000 0.000096029 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 0.000140133 RMS 0.000091534 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=-1.40404298D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61936 0.38064 Iteration 1 RMS(Cart)= 0.00080377 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=-1.725143D-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 1.797704 -1.037905 -0.029153 3 53 0 0.000000 2.075810 -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 0.3080760 ********************************************************************** 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= 5.725847095778D+01 E-N=-3.074424414780D+02 KE= 6.374384936268D+01 Symmetry A' KE= 5.774094133370D+01 Symmetry A" KE= 6.002908028980D+00 1|1| IMPERIAL COLLEGE-SKLB-L4-030|FOpt|RB3LYP|Gen|I3N1|VC2217|08-May-2 019|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||NI3 Opti mization DP||0,1|N,0.,0.,0.648713935|I,1.7977038084,-1.0379047754,-0.0 291530633|I,-0.000000002,2.0758095543,-0.0291530633|I,-1.7977038064,-1 .0379047789,-0.0291530633||Version=EM64W-G09RevD.01|State=1-A1|HF=-88. 8085884|RMSD=3.420e-009|RMSF=5.012e-005|Dipole=0.,0.,-0.5162833|Quadru pole=1.6980206,1.6980206,-3.3960411,0.,0.,0.|PG=C03V [C3(N1),3SGV(I1)] ||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 15:08:30 2019.