Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ylc17\Y2\Labs\T3complab\NI3\NI3_GEN_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- NI3_GEN_Opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.64813 I 0. 1.9139 0.02853 I -1.65749 -0.95695 0.02853 I 1.65749 -0.95695 0.02853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 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 -0.648132 2 53 0 0.000000 1.913902 0.028534 3 53 0 -1.657488 -0.956951 0.028534 4 53 0 1.657488 -0.956951 0.028534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.314976 0.000000 4 I 2.030000 3.314976 3.314976 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 0.648132 2 53 0 0.000000 1.913902 -0.028534 3 53 0 1.657488 -0.956951 -0.028534 4 53 0 -1.657488 -0.956951 -0.028534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7184366 0.7184366 0.3624043 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 61.7856743157 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= 7.58D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (E) (E) (A1) (E) (E) (E) (E) (A1) (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=1163618. 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) = -88.7875125695 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.3845 ********************************************************************** 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) (E) (E) (A1) (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 -- -14.43779 -0.93199 -0.71467 -0.71467 -0.62071 Alpha occ. eigenvalues -- -0.44464 -0.44464 -0.40164 -0.31024 -0.31024 Alpha occ. eigenvalues -- -0.27639 -0.27639 -0.25831 -0.24733 Alpha virt. eigenvalues -- -0.14385 -0.05632 -0.05632 0.33231 0.33231 Alpha virt. eigenvalues -- 0.33883 0.37632 0.37632 0.39692 0.40367 Alpha virt. eigenvalues -- 0.40367 0.43372 0.69526 0.77973 0.77973 Alpha virt. eigenvalues -- 1.06323 1.59787 1.59787 1.68074 1.73652 Alpha virt. eigenvalues -- 1.73652 8.47612 10.39051 10.39051 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.885668 0.052903 0.052903 0.052903 2 I 0.052903 6.796556 -0.098792 -0.098792 3 I 0.052903 -0.098792 6.796556 -0.098792 4 I 0.052903 -0.098792 -0.098792 6.796556 Mulliken charges: 1 1 N -1.044376 2 I 0.348125 3 I 0.348125 4 I 0.348125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.044376 2 I 0.348125 3 I 0.348125 4 I 0.348125 Electronic spatial extent (au): = 428.1917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6572 Tot= 1.6572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9602 YY= -61.9602 ZZ= -68.3269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1223 YY= 2.1223 ZZ= -4.2445 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.6835 ZZZ= -8.2686 XYY= 0.0000 XXY= -14.6835 XXZ= -9.1481 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.1481 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.6502 YYYY= -702.6502 ZZZZ= -131.3471 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -11.8455 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.2167 XXZZ= -150.6692 YYZZ= -150.6692 XXYZ= 11.8455 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.178567431573D+01 E-N=-3.165824796240D+02 KE= 6.413182020744D+01 Symmetry A' KE= 5.793409444930D+01 Symmetry A" KE= 6.197725758140D+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 -0.018680408 2 53 0.000000000 0.051460869 0.006226803 3 53 -0.044566420 -0.025730435 0.006226803 4 53 0.044566420 -0.025730434 0.006226803 ------------------------------------------------------------------- Cartesian Forces: Max 0.051460869 RMS 0.026473162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050593374 RMS 0.037494192 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 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 --- 0.07852 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-4.95379275D-02 EMin= 7.85153662D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.16687173 RMS(Int)= 0.00725790 Iteration 2 RMS(Cart)= 0.00522777 RMS(Int)= 0.00560454 Iteration 3 RMS(Cart)= 0.00009354 RMS(Int)= 0.00560424 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00560424 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00560424 ClnCor: largest displacement from symmetrization is 2.13D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.05059 0.00000 0.15664 0.15027 3.98641 R2 3.83614 0.05059 0.00000 0.15664 0.15027 3.98641 R3 3.83614 0.05059 0.00000 0.15664 0.15027 3.98641 A1 1.91063 0.00333 0.00000 0.06070 0.06462 1.97526 A2 1.91063 0.02331 0.00000 0.07880 0.06462 1.97526 A3 1.91063 0.02331 0.00000 0.07880 0.06462 1.97526 D1 2.09440 0.03262 0.00000 0.17085 0.18250 2.27689 Item Value Threshold Converged? Maximum Force 0.050593 0.000450 NO RMS Force 0.037494 0.000300 NO Maximum Displacement 0.225570 0.001800 NO RMS Displacement 0.163813 0.001200 NO Predicted change in Energy=-2.472486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.561572 2 53 0 0.000000 2.033269 0.000464 3 53 0 -1.760862 -1.016634 0.000464 4 53 0 1.760862 -1.016634 0.000464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.109518 0.000000 3 I 2.109518 3.521725 0.000000 4 I 2.109518 3.521725 3.521725 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 0.538335 2 53 0 0.000000 2.033269 -0.023700 3 53 0 1.760862 -1.016634 -0.023700 4 53 0 -1.760862 -1.016634 -0.023700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6387416 0.6387416 0.3211023 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 58.9636106928 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= 8.22D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ylc17\Y2\Labs\T3complab\NI3\NI3_GEN_opt.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) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1163618. 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) = -88.8052011150 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.3901 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 -0.015885001 2 53 0.000000000 0.013984622 0.005295000 3 53 -0.012111038 -0.006992311 0.005295000 4 53 0.012111038 -0.006992311 0.005295000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015885001 RMS 0.008770943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014889882 RMS 0.009976493 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.77D-02 DEPred=-2.47D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0110D+00 Trust test= 7.15D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17196 R2 0.00487 0.17196 R3 0.00487 0.00487 0.17196 A1 -0.02329 -0.02329 -0.02329 0.23248 A2 0.00678 0.00678 0.00678 -0.01464 0.25698 A3 0.00678 0.00678 0.00678 -0.01464 0.00698 D1 0.04948 0.04948 0.04948 0.00435 0.03563 A3 D1 A3 0.25698 D1 0.03563 0.05451 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07659 0.16708 0.16708 0.19045 0.25000 Eigenvalues --- 0.30577 RFO step: Lambda=-4.62090767D-03 EMin= 7.65871216D-02 Quartic linear search produced a step of 0.30249. Iteration 1 RMS(Cart)= 0.07947635 RMS(Int)= 0.00412737 Iteration 2 RMS(Cart)= 0.00338841 RMS(Int)= 0.00330874 Iteration 3 RMS(Cart)= 0.00002478 RMS(Int)= 0.00330870 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00330870 ClnCor: largest displacement from symmetrization is 1.20D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98641 0.01489 0.04545 0.08061 0.12959 4.11600 R2 3.98641 0.01489 0.04545 0.08061 0.12959 4.11600 R3 3.98641 0.01489 0.04545 0.08061 0.12959 4.11600 A1 1.97526 -0.00009 0.01955 -0.04087 -0.03450 1.94076 A2 1.97526 -0.00236 0.01955 -0.05503 -0.03450 1.94076 A3 1.97526 -0.00236 0.01955 -0.05503 -0.03450 1.94076 D1 2.27689 -0.00452 0.05520 -0.16052 -0.10401 2.17289 Item Value Threshold Converged? Maximum Force 0.014890 0.000450 NO RMS Force 0.009976 0.000300 NO Maximum Displacement 0.141692 0.001800 NO RMS Displacement 0.080518 0.001200 NO Predicted change in Energy=-2.734244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.636552 2 53 0 0.000000 2.075163 0.025100 3 53 0 -1.797144 -1.037581 0.025100 4 53 0 1.797144 -1.037581 0.025100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.178092 0.000000 3 I 2.178092 3.594287 0.000000 4 I 2.178092 3.594287 3.594287 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 0.633751 2 53 0 0.000000 2.075163 -0.027901 3 53 0 1.797144 -1.037581 -0.027901 4 53 0 -1.797144 -1.037581 -0.027901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6121208 0.6121208 0.3082681 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 57.3567250726 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.46D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ylc17\Y2\Labs\T3complab\NI3\NI3_GEN_opt.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) ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1163618. 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) = -88.8086434060 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.3930 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 -0.001785391 2 53 0.000000000 0.000690876 0.000595130 3 53 -0.000598316 -0.000345438 0.000595130 4 53 0.000598316 -0.000345438 0.000595130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785391 RMS 0.000688119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158945 RMS 0.000802575 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.44D-03 DEPred=-2.73D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6347D-01 Trust test= 1.26D+00 RLast= 2.54D-01 DXMaxT set to 7.63D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15747 R2 -0.00961 0.15747 R3 -0.00961 -0.00961 0.15747 A1 0.02295 0.02295 0.02295 0.21032 A2 0.02960 0.02960 0.02960 -0.02078 0.25716 A3 0.02960 0.02960 0.02960 -0.02078 0.00716 D1 0.00990 0.00990 0.00990 0.03005 0.04560 A3 D1 A3 0.25716 D1 0.04560 0.02909 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08050 0.16646 0.16708 0.16708 0.25000 Eigenvalues --- 0.29446 RFO step: Lambda=-9.08053013D-06 EMin= 8.04958198D-02 Quartic linear search produced a step of 0.08608. Iteration 1 RMS(Cart)= 0.00861522 RMS(Int)= 0.00017960 Iteration 2 RMS(Cart)= 0.00006577 RMS(Int)= 0.00017250 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017250 ClnCor: largest displacement from symmetrization is 1.30D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11600 0.00084 0.01115 -0.00075 0.01037 4.12636 R2 4.11600 0.00084 0.01115 -0.00075 0.01037 4.12636 R3 4.11600 0.00084 0.01115 -0.00075 0.01037 4.12636 A1 1.94076 -0.00007 -0.00297 -0.00222 -0.00542 1.93534 A2 1.94076 -0.00072 -0.00297 -0.00224 -0.00542 1.93534 A3 1.94076 -0.00072 -0.00297 -0.00224 -0.00542 1.93534 D1 2.17289 -0.00116 -0.00895 -0.00619 -0.01487 2.15802 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.019389 0.001800 NO RMS Displacement 0.008629 0.001200 NO Predicted change in Energy=-2.507413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.646812 2 53 0 0.000000 2.076519 0.028524 3 53 0 -1.798318 -1.038260 0.028524 4 53 0 1.798318 -1.038260 0.028524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183578 0.000000 3 I 2.183578 3.596637 0.000000 4 I 2.183578 3.596637 3.596637 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 0.646858 2 53 0 0.000000 2.076519 -0.028478 3 53 0 1.798318 -1.038260 -0.028478 4 53 0 -1.798318 -1.038260 -0.028478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111444 0.6111444 0.3078655 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 57.2528633774 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ylc17\Y2\Labs\T3complab\NI3\NI3_GEN_opt.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=1163618. 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) = -88.8086690132 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000007433 2 53 0.000000000 -0.000027983 -0.000002478 3 53 0.000024234 0.000013991 -0.000002478 4 53 -0.000024234 0.000013991 -0.000002478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027983 RMS 0.000014209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027377 RMS 0.000020715 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-05 DEPred=-2.51D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.2840D+00 7.5409D-02 Trust test= 1.02D+00 RLast= 2.51D-02 DXMaxT set to 7.63D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15885 R2 -0.00823 0.15885 R3 -0.00823 -0.00823 0.15885 A1 0.02101 0.02101 0.02101 0.18365 A2 0.02896 0.02896 0.02896 -0.05301 0.22881 A3 0.02896 0.02896 0.02896 -0.05301 -0.02119 D1 0.01222 0.01222 0.01222 0.02025 0.05200 A3 D1 A3 0.22881 D1 0.05200 0.05680 ITU= 1 1 1 0 Eigenvalues --- 0.07912 0.16708 0.16708 0.16887 0.25000 Eigenvalues --- 0.29431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99227 0.00773 Iteration 1 RMS(Cart)= 0.00012545 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 2.15D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12636 -0.00003 -0.00008 -0.00010 -0.00018 4.12618 R2 4.12636 -0.00003 -0.00008 -0.00010 -0.00018 4.12618 R3 4.12636 -0.00003 -0.00008 -0.00010 -0.00018 4.12618 A1 1.93534 0.00000 0.00004 -0.00006 -0.00001 1.93532 A2 1.93534 -0.00001 0.00004 -0.00006 -0.00001 1.93532 A3 1.93534 -0.00001 0.00004 -0.00006 -0.00001 1.93532 D1 2.15802 -0.00002 0.00012 -0.00016 -0.00004 2.15797 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-8.028147D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8866 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8866 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8866 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.6452 -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 -0.646812 2 53 0 0.000000 2.076519 0.028524 3 53 0 -1.798318 -1.038260 0.028524 4 53 0 1.798318 -1.038260 0.028524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183578 0.000000 3 I 2.183578 3.596637 0.000000 4 I 2.183578 3.596637 3.596637 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 0.646858 2 53 0 0.000000 2.076519 -0.028478 3 53 0 1.798318 -1.038260 -0.028478 4 53 0 -1.798318 -1.038260 -0.028478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111444 0.6111444 0.3078655 ********************************************************************** 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 -- -14.47080 -0.87766 -0.70075 -0.70075 -0.63507 Alpha occ. eigenvalues -- -0.42275 -0.42275 -0.37567 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26771 -0.25767 Alpha virt. eigenvalues -- -0.16904 -0.09062 -0.09062 0.34122 0.34671 Alpha virt. eigenvalues -- 0.34671 0.36520 0.36520 0.36905 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44570 0.69018 0.78045 0.78045 Alpha virt. eigenvalues -- 0.99452 1.62991 1.62991 1.67678 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59259 10.07882 10.07882 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536417 0.076099 0.076099 0.076099 2 I 0.076099 6.778184 -0.054593 -0.054593 3 I 0.076099 -0.054593 6.778184 -0.054593 4 I 0.076099 -0.054593 -0.054593 6.778184 Mulliken charges: 1 1 N -0.764713 2 I 0.254904 3 I 0.254904 4 I 0.254904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764713 2 I 0.254904 3 I 0.254904 4 I 0.254904 Electronic spatial extent (au): = 476.3213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3089 Tot= 1.3089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5736 YY= -61.5736 ZZ= -68.4380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2881 YY= 2.2881 ZZ= -4.5763 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0270 ZZZ= -7.7623 XYY= 0.0000 XXY= -17.0270 XXZ= -7.7169 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7169 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.7687 YYYY= -804.7687 ZZZZ= -131.5745 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9913 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.2562 XXZZ= -171.5457 YYZZ= -171.5457 XXYZ= 9.9913 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725286337740D+01 E-N=-3.074324543255D+02 KE= 6.374382459520D+01 Symmetry A' KE= 5.774161858065D+01 Symmetry A" KE= 6.002206014555D+00 1|1| IMPERIAL COLLEGE-SKCH-135-043|FOpt|RB3LYP|Gen|I3N1|YLC17|21-May-2 019|0||# opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseud o=read gfinput||NI3_GEN_Opt||0,1|N,0.,0.0000000032,-0.6468118612|I,-0. 0000000012,2.0765192037,0.0285241816|I,-1.7983183785,-1.0382595982,0.0 285241816|I,1.7983183797,-1.038259596,0.0285241816||Version=EM64W-G09R evD.01|State=1-A1|HF=-88.808669|RMSD=4.492e-009|RMSF=1.421e-005|Dipole =0.,0.,0.5149789|Quadrupole=1.7011674,1.7011674,-3.4023347,0.,0.,0.|PG =C03V [C3(N1),3SGV(I1)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:15:51 2019.