Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1920. 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 14-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\NY_NH3_NI3_GEN_OPT_FREQ2.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq 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; ----------------------- NH3 to NI3 Optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64929 I 0. 2.07582 -0.02859 I 1.79771 -1.03791 -0.02859 I -1.79771 -1.03791 -0.02859 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) 2.1837 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) 110.8214 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8214 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.8214 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 123.469 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 0.649285 2 53 0 0.000000 2.075819 -0.028585 3 53 0 1.797712 -1.037910 -0.028585 4 53 0 -1.797712 -1.037910 -0.028585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183697 0.000000 3 I 2.183697 3.595424 0.000000 4 I 2.183697 3.595424 3.595424 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 0.649285 2 53 0 0.000000 2.075819 -0.028585 3 53 0 1.797712 -1.037910 -0.028585 4 53 0 -1.797712 -1.037910 -0.028585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115192 0.6115192 0.3080732 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 57.2582025517 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. 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) = -88.8085884002 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 -- -14.47093 -0.87776 -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 -- -0.16900 -0.09072 -0.09072 0.34123 0.34663 Alpha virt. eigenvalues -- 0.34663 0.36522 0.36522 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 1.70553 Alpha virt. eigenvalues -- 1.70553 8.59176 10.08070 10.08070 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535599 0.076283 0.076283 0.076283 2 I 0.076283 6.778541 -0.054820 -0.054820 3 I 0.076283 -0.054820 6.778541 -0.054820 4 I 0.076283 -0.054820 -0.054820 6.778541 Mulliken charges: 1 1 N -0.764446 2 I 0.254815 3 I 0.254815 4 I 0.254815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764446 2 I 0.254815 3 I 0.254815 4 I 0.254815 Electronic spatial extent (au): = 476.1981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3122 Tot= 1.3122 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= 17.0027 ZZZ= -7.7940 XYY= 0.0000 XXY= -17.0027 XXZ= -7.7628 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4429 YYYY= -804.4429 ZZZZ= -131.6834 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0537 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1476 XXZZ= -171.4538 YYZZ= -171.4538 XXYZ= 10.0537 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725820255165D+01 E-N=-3.074418962932D+02 KE= 6.374382895244D+01 Symmetry A' KE= 5.774092993411D+01 Symmetry A" KE= 6.002899018328D+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 -0.000044371 2 53 0.000000000 0.000093733 0.000014790 3 53 0.000081175 -0.000046867 0.000014790 4 53 -0.000081175 -0.000046867 0.000014790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093733 RMS 0.000049145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139120 RMS 0.000090192 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 0.11483 R2 0.00000 0.11483 R3 0.00000 0.00000 0.11483 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 --- 0.07025 0.11483 0.11483 0.11483 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-6.01630424D-07 EMin= 7.02480004D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00144242 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 1.16D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12659 0.00008 0.00000 0.00074 0.00073 4.12732 R2 4.12659 0.00008 0.00000 0.00074 0.00073 4.12732 R3 4.12659 0.00008 0.00000 0.00074 0.00073 4.12732 A1 1.93420 0.00001 0.00000 0.00073 0.00073 1.93493 A2 1.93420 0.00009 0.00000 0.00074 0.00073 1.93493 A3 1.93420 0.00009 0.00000 0.00074 0.00073 1.93493 D1 2.15494 0.00014 0.00000 0.00198 0.00198 2.15692 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002115 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-3.012258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648166 2 53 0 0.000000 2.076713 -0.028212 3 53 0 1.798487 -1.038357 -0.028212 4 53 0 -1.798487 -1.038357 -0.028212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184085 0.000000 3 I 2.184085 3.596973 0.000000 4 I 2.184085 3.596973 3.596973 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 0.647856 2 53 0 0.000000 2.076714 -0.028522 3 53 0 1.798487 -1.038357 -0.028522 4 53 0 -1.798487 -1.038357 -0.028522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6110168 0.6110168 0.3078079 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 57.2425636607 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: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\NY_NH3_NI3_GEN_OPT_FREQ2.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) = -88.8085884687 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000052301 2 53 0.000000000 -0.000062252 -0.000017434 3 53 -0.000053912 0.000031126 -0.000017434 4 53 0.000053912 0.000031126 -0.000017434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062252 RMS 0.000035676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115724 RMS 0.000068846 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= -6.84D-08 DEPred=-3.01D-07 R= 2.27D-01 Trust test= 2.27D-01 RLast= 2.68D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12100 R2 0.00617 0.12100 R3 0.00617 0.00617 0.12100 A1 -0.02353 -0.02353 -0.02353 0.19395 A2 -0.00448 -0.00448 -0.00448 -0.05364 0.21894 A3 -0.00448 -0.00448 -0.00448 -0.05364 -0.03106 D1 0.03251 0.03251 0.03251 0.00279 0.03789 A3 D1 A3 0.21894 D1 0.03789 0.06334 ITU= 0 0 Eigenvalues --- 0.09072 0.11483 0.11483 0.14569 0.25000 Eigenvalues --- 0.27040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.06761064D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56475 0.43525 Iteration 1 RMS(Cart)= 0.00063995 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.81D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12732 -0.00005 -0.00032 0.00006 -0.00026 4.12706 R2 4.12732 -0.00005 -0.00032 0.00006 -0.00026 4.12706 R3 4.12732 -0.00005 -0.00032 0.00006 -0.00026 4.12706 A1 1.93493 -0.00001 -0.00032 -0.00002 -0.00034 1.93459 A2 1.93493 -0.00007 -0.00032 -0.00002 -0.00034 1.93459 A3 1.93493 -0.00007 -0.00032 -0.00002 -0.00034 1.93459 D1 2.15692 -0.00012 -0.00086 -0.00006 -0.00093 2.15600 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-1.014950D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1841 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1841 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.1841 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.8635 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8635 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.8635 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 123.5826 -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 0.648166 2 53 0 0.000000 2.076713 -0.028212 3 53 0 1.798487 -1.038357 -0.028212 4 53 0 -1.798487 -1.038357 -0.028212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184085 0.000000 3 I 2.184085 3.596973 0.000000 4 I 2.184085 3.596973 3.596973 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 0.647856 2 53 0 0.000000 2.076714 -0.028522 3 53 0 1.798487 -1.038357 -0.028522 4 53 0 -1.798487 -1.038357 -0.028522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6110168 0.6110168 0.3078079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47095 -0.87758 -0.70073 -0.70073 -0.63514 Alpha occ. eigenvalues -- -0.42270 -0.42270 -0.37566 -0.30234 -0.30234 Alpha occ. eigenvalues -- -0.28097 -0.28097 -0.26772 -0.25778 Alpha virt. eigenvalues -- -0.16909 -0.09076 -0.09076 0.34122 0.34670 Alpha virt. eigenvalues -- 0.34670 0.36520 0.36520 0.36906 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44572 0.69017 0.78034 0.78034 Alpha virt. eigenvalues -- 0.99434 1.62993 1.62993 1.67664 1.70544 Alpha virt. eigenvalues -- 1.70544 8.59269 10.07871 10.07871 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535152 0.076227 0.076227 0.076227 2 I 0.076227 6.778333 -0.054585 -0.054585 3 I 0.076227 -0.054585 6.778333 -0.054585 4 I 0.076227 -0.054585 -0.054585 6.778333 Mulliken charges: 1 1 N -0.763833 2 I 0.254611 3 I 0.254611 4 I 0.254611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763833 2 I 0.254611 3 I 0.254611 4 I 0.254611 Electronic spatial extent (au): = 476.4210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3092 Tot= 1.3092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5781 YY= -61.5781 ZZ= -68.4381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2867 YY= 2.2867 ZZ= -4.5733 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0228 ZZZ= -7.7734 XYY= 0.0000 XXY= -17.0228 XXZ= -7.7319 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7319 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.9626 YYYY= -804.9626 ZZZZ= -131.6226 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.3209 XXZZ= -171.5742 YYZZ= -171.5742 XXYZ= 10.0117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724256366067D+01 E-N=-3.074108565498D+02 KE= 6.374283790745D+01 Symmetry A' KE= 5.774081180792D+01 Symmetry A" KE= 6.002026099538D+00 1|1| IMPERIAL COLLEGE-SKCH-135-038|FOpt|RB3LYP|Gen|I3N1|NY517|14-May-2 019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read||NH3 to NI3 Optimisation||0,1|N,0.,-0.0000003193,0.648166041|I,-0.00000011 39,2.0767131977,-0.0282124195|I,1.7984867191,-1.0383569792,-0.02821241 95|I,-1.7984866052,-1.0383571764,-0.0282124195||Version=EM64W-G09RevD. 01|State=1-A1|HF=-88.8085885|RMSD=3.217e-009|RMSF=3.568e-005|Dipole=0. ,0.,-0.515087|Quadrupole=1.7000773,1.7000773,-3.4001546,0.,0.,0.|PG=C0 3V [C3(N1),3SGV(I1)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:48:04 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\NY_NH3_NI3_GEN_OPT_FREQ2.chk" ----------------------- NH3 to NI3 Optimisation ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.0000003193,0.648166041 I,0,-0.0000001139,2.0767131977,-0.0282124195 I,0,1.7984867191,-1.0383569792,-0.0282124195 I,0,-1.7984866052,-1.0383571764,-0.0282124195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1841 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1841 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8635 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8635 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.8635 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.5826 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648166 2 53 0 0.000000 2.076713 -0.028212 3 53 0 1.798487 -1.038357 -0.028212 4 53 0 -1.798487 -1.038357 -0.028212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184085 0.000000 3 I 2.184085 3.596973 0.000000 4 I 2.184085 3.596973 3.596973 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 0.647856 2 53 0 0.000000 2.076714 -0.028522 3 53 0 1.798487 -1.038357 -0.028522 4 53 0 -1.798487 -1.038357 -0.028522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6110168 0.6110168 0.3078079 Basis read from chk: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\NY_NH3_NI3_ GEN_OPT_FREQ2.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2425636607 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: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\NY_NH3_NI3_GEN_OPT_FREQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -88.8085884687 A.U. after 1 cycles NFock= 1 Conv=0.29D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88681599D-01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137127. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 2.06D+02 8.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 2.01D+01 1.79D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.59D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.85D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.41D-05 2.58D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.19D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.54D-10 8.27D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.06D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.64D-15 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47095 -0.87758 -0.70073 -0.70073 -0.63514 Alpha occ. eigenvalues -- -0.42270 -0.42270 -0.37566 -0.30234 -0.30234 Alpha occ. eigenvalues -- -0.28097 -0.28097 -0.26772 -0.25778 Alpha virt. eigenvalues -- -0.16909 -0.09076 -0.09076 0.34122 0.34670 Alpha virt. eigenvalues -- 0.34670 0.36520 0.36520 0.36906 0.40341 Alpha virt. eigenvalues -- 0.40341 0.44572 0.69017 0.78034 0.78034 Alpha virt. eigenvalues -- 0.99434 1.62993 1.62993 1.67664 1.70544 Alpha virt. eigenvalues -- 1.70544 8.59269 10.07871 10.07871 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535152 0.076227 0.076227 0.076227 2 I 0.076227 6.778333 -0.054585 -0.054585 3 I 0.076227 -0.054585 6.778333 -0.054585 4 I 0.076227 -0.054585 -0.054585 6.778333 Mulliken charges: 1 1 N -0.763833 2 I 0.254611 3 I 0.254611 4 I 0.254611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763833 2 I 0.254611 3 I 0.254611 4 I 0.254611 APT charges: 1 1 N 0.637238 2 I -0.212454 3 I -0.212423 4 I -0.212423 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637238 2 I -0.212454 3 I -0.212423 4 I -0.212423 Electronic spatial extent (au): = 476.4210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3092 Tot= 1.3092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5781 YY= -61.5781 ZZ= -68.4381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2867 YY= 2.2867 ZZ= -4.5733 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0228 ZZZ= -7.7734 XYY= 0.0000 XXY= -17.0228 XXZ= -7.7319 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7319 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.9626 YYYY= -804.9626 ZZZZ= -131.6226 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.3209 XXZZ= -171.5742 YYZZ= -171.5742 XXYZ= 10.0117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.724256366067D+01 E-N=-3.074108564165D+02 KE= 6.374283786467D+01 Symmetry A' KE= 5.774081177479D+01 Symmetry A" KE= 6.002026089880D+00 Exact polarizability: 96.413 0.000 96.413 0.000 -0.001 13.134 Approx polarizability: 154.907 0.000 154.907 0.000 0.000 26.503 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -12.4683 -12.4620 -5.7337 -0.0040 0.0193 0.0695 Low frequencies --- 100.9420 100.9427 147.2614 Diagonal vibrational polarizability: 12.5949807 12.5976491 1.3384322 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 100.9419 100.9427 147.2614 Red. masses -- 115.8795 115.8801 103.2099 Frc consts -- 0.6957 0.6957 1.3187 IR Inten -- 1.0239 1.0234 0.8952 Atom AN X Y Z X Y Z X Y Z 1 7 -0.31 0.00 0.00 0.00 0.31 0.00 0.00 0.00 -0.46 2 53 0.56 0.00 0.00 0.00 0.54 0.01 0.00 0.51 0.02 3 53 -0.26 0.47 -0.01 -0.47 -0.29 0.00 0.44 -0.26 0.02 4 53 -0.26 -0.47 0.01 0.47 -0.29 0.00 -0.44 -0.26 0.02 4 5 6 A1 E E Frequencies -- 356.2941 466.1943 466.1947 Red. masses -- 14.8478 14.7163 14.7163 Frc consts -- 1.1105 1.8844 1.8844 IR Inten -- 1.0736 79.8775 79.9116 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.06 0.02 3 53 0.03 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.03 -0.01 4 53 -0.03 -0.02 -0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2953.668532953.668535863.20613 X 0.24254 0.97014 0.00000 Y 0.97014 -0.24254 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02932 0.02932 0.01477 Rotational constants (GHZ): 0.61102 0.61102 0.30781 Zero-point vibrational energy 9796.4 (Joules/Mol) 2.34139 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.23 145.23 211.88 512.63 670.75 (Kelvin) 670.75 Zero-point correction= 0.003731 (Hartree/Particle) Thermal correction to Energy= 0.009533 Thermal correction to Enthalpy= 0.010477 Thermal correction to Gibbs Free Energy= -0.030453 Sum of electronic and zero-point Energies= -88.804857 Sum of electronic and thermal Energies= -88.799056 Sum of electronic and thermal Enthalpies= -88.798112 Sum of electronic and thermal Free Energies= -88.839042 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.982 15.976 86.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.120 Vibrational 4.204 10.015 12.214 Vibration 1 0.604 1.948 3.436 Vibration 2 0.604 1.948 3.436 Vibration 3 0.617 1.906 2.707 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.325 0.748 Vibration 6 0.824 1.325 0.748 Q Log10(Q) Ln(Q) Total Bot 0.101759D+15 14.007573 32.253630 Total V=0 0.529450D+16 15.723825 36.205446 Vib (Bot) 0.386862D+00 -0.412444 -0.949688 Vib (Bot) 1 0.203276D+01 0.308085 0.709392 Vib (Bot) 2 0.203274D+01 0.308082 0.709385 Vib (Bot) 3 0.137801D+01 0.139253 0.320641 Vib (Bot) 4 0.515701D+00 -0.287602 -0.662228 Vib (Bot) 5 0.362969D+00 -0.440131 -1.013438 Vib (Bot) 6 0.362968D+00 -0.440131 -1.013440 Vib (V=0) 0.201283D+02 1.303808 3.002128 Vib (V=0) 1 0.259335D+01 0.413860 0.952949 Vib (V=0) 2 0.259333D+01 0.413858 0.952943 Vib (V=0) 3 0.196592D+01 0.293565 0.675959 Vib (V=0) 4 0.121830D+01 0.085752 0.197452 Vib (V=0) 5 0.111786D+01 0.048386 0.111413 Vib (V=0) 6 0.111786D+01 0.048386 0.111413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853404D+06 5.931154 13.656988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000052304 2 53 0.000000000 -0.000062250 -0.000017435 3 53 -0.000053910 0.000031125 -0.000017435 4 53 0.000053910 0.000031125 -0.000017435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062250 RMS 0.000035676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115726 RMS 0.000068847 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08932 R2 0.01492 0.08932 R3 0.01492 0.01492 0.08932 A1 0.00852 0.00852 -0.01355 0.08785 A2 0.01912 -0.00851 0.02220 -0.06380 0.18429 A3 -0.00851 0.01912 0.02220 -0.06381 -0.02163 D1 0.01848 0.01848 0.01414 0.02217 0.03362 A3 D1 A3 0.18431 D1 0.03362 0.07626 ITU= 0 Eigenvalues --- 0.06642 0.06883 0.07866 0.13698 0.21150 Eigenvalues --- 0.23827 Angle between quadratic step and forces= 21.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064452 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.95D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12732 -0.00005 0.00000 -0.00025 -0.00025 4.12707 R2 4.12732 -0.00005 0.00000 -0.00025 -0.00025 4.12707 R3 4.12732 -0.00005 0.00000 -0.00025 -0.00025 4.12707 A1 1.93493 -0.00001 0.00000 -0.00035 -0.00035 1.93458 A2 1.93493 -0.00007 0.00000 -0.00035 -0.00035 1.93458 A3 1.93493 -0.00007 0.00000 -0.00035 -0.00035 1.93458 D1 2.15692 -0.00012 0.00000 -0.00094 -0.00094 2.15598 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-1.018913D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1841 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1841 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.1841 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.8635 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8635 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.8635 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 123.5826 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-038|Freq|RB3LYP|Gen|I3N1|NY517|14-May-2 019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas F req||NH3 to NI3 Optimisation||0,1|N,0.,-0.0000003193,0.648166041|I,-0. 0000001139,2.0767131977,-0.0282124195|I,1.7984867191,-1.0383569792,-0. 0282124195|I,-1.7984866052,-1.0383571764,-0.0282124195||Version=EM64W- G09RevD.01|State=1-A1|HF=-88.8085885|RMSD=2.886e-010|RMSF=3.568e-005|Z eroPoint=0.0037312|Thermal=0.0095326|Dipole=0.,0.,-0.5150869|DipoleDer iv=1.0253799,0.,0.,0.,1.0256126,-0.0000341,0.,-0.0002027,-0.1392793,0. 0742583,0.,0.,0.,-0.7580148,0.1570783,0.,0.3099476,0.0463934,-0.549882 8,0.360349,0.1360226,0.3604241,-0.1338044,-0.0785306,0.2683835,-0.1549 231,0.0464182,-0.5498827,-0.360349,-0.1360226,-0.3604241,-0.1338045,-0 .0785306,-0.2683834,-0.1549231,0.0464182|Polar=96.412658,0.,96.4132784 ,0.,-0.0014025,13.1342883|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.1089395 9,0.,0.10893978,0.,0.00000720,0.06329745,-0.01571887,0.,0.,0.01872247, 0.,-0.05690245,0.01611379,0.,0.08591405,0.,0.02398743,-0.02109474,0.,- 0.01792009,0.01181234,-0.04660846,0.01783190,0.01395578,-0.00149995,0. 01076345,-0.00070850,0.06911616,0.01783072,-0.02601671,-0.00805869,0.0 1176656,-0.01450765,-0.00303325,-0.02909480,0.03552036,0.02077371,-0.0 1199551,-0.02109805,-0.00298112,0.00090305,0.00464120,-0.01551926,0.00 896005,0.01181234,-0.04660845,-0.01783190,-0.01395578,-0.00149995,-0.0 1076345,0.00070850,-0.02101151,-0.00050156,-0.00227262,0.06911615,-0.0 1783072,-0.02601672,-0.00805869,-0.01176656,-0.01450766,-0.00303325,0. 00050156,0.00500390,0.00213020,0.02909481,0.03552037,-0.02077371,-0.01 199551,-0.02109805,0.00298112,0.00090305,0.00464120,0.00227262,0.00213 020,0.00464120,0.01551926,0.00896005,0.01181234||0.,0.,-0.00005230,0., 0.00006225,0.00001743,0.00005391,-0.00003113,0.00001743,-0.00005391,-0 .00003113,0.00001743|||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:48:25 2019.