Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12384. 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 23-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp2517\Comp Labs Y2 Inorganic\631G\JP2517_NH3_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------- NI3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64604 I 0. 2.07618 -0.02844 I 1.79802 -1.03809 -0.02844 I -1.79802 -1.03809 -0.02844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.646040 2 53 0 0.000000 2.076179 -0.028442 3 53 0 1.798023 -1.038089 -0.028442 4 53 0 -1.798023 -1.038089 -0.028442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.182990 0.000000 3 I 2.182989 3.596047 0.000000 4 I 2.182989 3.596047 3.596046 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 0.646040 2 53 0 0.000000 2.076179 -0.028442 3 53 0 1.798023 -1.038089 -0.028442 4 53 0 -1.798023 -1.038089 -0.028442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113549 0.6113549 0.3079665 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 57.2660038864 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) (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=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) = -88.8086688702 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -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 0.88596588D-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=1138247. 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= 2.05D+02 8.44D+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= 2.00D+01 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.61D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.83D-02 3.93D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.28D-05 2.56D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.36D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.47D-10 8.15D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D-12 3.22D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.75D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 68.59 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 -- -14.47065 -0.87779 -0.70079 -0.70079 -0.63500 Alpha occ. eigenvalues -- -0.42283 -0.42283 -0.37571 -0.30233 -0.30233 Alpha occ. eigenvalues -- -0.28098 -0.28098 -0.26769 -0.25757 Alpha virt. eigenvalues -- -0.16897 -0.09046 -0.09046 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34670 0.36520 0.36520 0.36906 0.40343 Alpha virt. eigenvalues -- 0.40343 0.44568 0.69019 0.78054 0.78054 Alpha virt. eigenvalues -- 0.99473 1.62986 1.62986 1.67689 1.70565 Alpha virt. eigenvalues -- 1.70565 8.59231 10.07921 10.07921 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.537818 0.075968 0.075968 0.075968 2 I 0.075968 6.778071 -0.054640 -0.054640 3 I 0.075968 -0.054640 6.778071 -0.054640 4 I 0.075968 -0.054640 -0.054640 6.778071 Mulliken charges: 1 1 N -0.765721 2 I 0.255240 3 I 0.255240 4 I 0.255240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.765721 2 I 0.255240 3 I 0.255240 4 I 0.255240 APT charges: 1 1 N 0.636719 2 I -0.212191 3 I -0.212227 4 I -0.212227 Sum of APT charges = 0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.636719 2 I -0.212191 3 I -0.212227 4 I -0.212227 Electronic spatial extent (au): = 476.1851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3091 Tot= 1.3091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5708 YY= -61.5708 ZZ= -68.4389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2894 YY= 2.2894 ZZ= -4.5788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0274 ZZZ= -7.7535 XYY= 0.0000 XXY= -17.0274 XXZ= -7.7061 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4955 YYYY= -804.4955 ZZZZ= -131.5396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -9.9766 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1652 XXZZ= -171.5017 YYZZ= -171.5017 XXYZ= 9.9766 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.726600388644D+01 E-N=-3.074594604944D+02 KE= 6.374490865744D+01 Symmetry A' KE= 5.774240955965D+01 Symmetry A" KE= 6.002499097788D+00 Exact polarizability: 96.334 0.000 96.330 0.000 0.001 13.103 Approx polarizability: 154.665 0.000 154.665 0.000 0.000 26.363 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 --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731 Low frequencies --- 101.3565 101.3572 148.4310 Diagonal vibrational polarizability: 12.4136511 12.4103607 1.3060338 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 101.3565 101.3572 148.4310 Red. masses -- 115.8469 115.8470 104.7061 Frc consts -- 0.7012 0.7012 1.3592 IR Inten -- 1.0198 1.0200 0.8835 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.31 0.00 -0.31 0.00 0.00 0.00 0.00 -0.44 2 53 0.00 0.54 0.01 0.56 0.00 0.00 0.00 0.52 0.02 3 53 -0.47 -0.29 0.00 -0.26 0.47 -0.01 0.45 -0.26 0.02 4 53 0.47 -0.29 0.00 -0.26 -0.47 0.01 -0.45 -0.26 0.02 4 5 6 A1 E E Frequencies -- 361.0246 469.6214 469.6298 Red. masses -- 14.8173 14.7164 14.7164 Frc consts -- 1.1379 1.9123 1.9123 IR Inten -- 1.0987 79.8364 79.8154 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 -- 2952.035152952.035155860.18650 X -0.49727 0.86760 0.00000 Y 0.86760 0.49727 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) 0.02934 0.02934 0.01478 Rotational constants (GHZ): 0.61135 0.61135 0.30797 Zero-point vibrational energy 9877.7 (Joules/Mol) 2.36082 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.83 145.83 213.56 519.43 675.68 (Kelvin) 675.69 Zero-point correction= 0.003762 (Hartree/Particle) Thermal correction to Energy= 0.009549 Thermal correction to Enthalpy= 0.010493 Thermal correction to Gibbs Free Energy= -0.030402 Sum of electronic and zero-point Energies= -88.804907 Sum of electronic and thermal Energies= -88.799120 Sum of electronic and thermal Enthalpies= -88.798175 Sum of electronic and thermal Free Energies= -88.839071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.992 15.950 86.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.118 Vibrational 4.215 9.988 12.143 Vibration 1 0.604 1.948 3.428 Vibration 2 0.604 1.948 3.428 Vibration 3 0.618 1.904 2.692 Vibration 4 0.735 1.553 1.118 Vibration 5 0.827 1.317 0.739 Vibration 6 0.827 1.317 0.739 Q Log10(Q) Ln(Q) Total Bot 0.963938D+14 13.984049 32.199463 Total V=0 0.518255D+16 15.714543 36.184073 Vib (Bot) 0.366762D+00 -0.435616 -1.003043 Vib (Bot) 1 0.202428D+01 0.306270 0.705212 Vib (Bot) 2 0.202426D+01 0.306267 0.705205 Vib (Bot) 3 0.136670D+01 0.135673 0.312398 Vib (Bot) 4 0.507349D+00 -0.294693 -0.678556 Vib (Bot) 5 0.359285D+00 -0.444561 -1.023639 Vib (Bot) 6 0.359276D+00 -0.444572 -1.023664 Vib (V=0) 0.197187D+02 1.294878 2.981567 Vib (V=0) 1 0.258511D+01 0.412479 0.949769 Vib (V=0) 2 0.258510D+01 0.412477 0.949764 Vib (V=0) 3 0.195529D+01 0.291211 0.670538 Vib (V=0) 4 0.121232D+01 0.083618 0.192538 Vib (V=0) 5 0.111570D+01 0.047547 0.109482 Vib (V=0) 6 0.111569D+01 0.047545 0.109477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.852712D+06 5.930802 13.656177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000128505 2 53 0.000000000 0.000074900 -0.000042835 3 53 0.000064865 -0.000037450 -0.000042835 4 53 -0.000064865 -0.000037450 -0.000042835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128505 RMS 0.000056898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.11057 Y1 0.00000 0.11057 Z1 0.00000 0.00000 0.06511 X2 -0.01592 0.00000 0.00000 0.01893 Y2 0.00000 -0.05780 0.01595 0.00000 0.08685 Z2 0.00000 0.02397 -0.02170 0.00000 -0.01784 X3 -0.04733 0.01813 0.01381 -0.00151 0.01075 Y3 0.01813 -0.02639 -0.00798 0.01180 -0.01452 Z3 0.02076 -0.01199 -0.02170 -0.00300 0.00094 X4 -0.04733 -0.01813 -0.01381 -0.00151 -0.01075 Y4 -0.01813 -0.02639 -0.00798 -0.01180 -0.01452 Z4 -0.02076 -0.01199 -0.02170 0.00300 0.00094 Z2 X3 Y3 Z3 X4 Z2 0.01242 X3 -0.00068 0.06987 Y3 -0.00307 -0.02941 0.03591 Z3 0.00464 -0.01545 0.00892 0.01242 X4 0.00068 -0.02103 -0.00053 -0.00231 0.06987 Y4 -0.00307 0.00053 0.00500 0.00213 0.02941 Z4 0.00464 0.00231 0.00213 0.00464 0.01545 Y4 Z4 Y4 0.03591 Z4 0.00892 0.01242 ITU= 0 Eigenvalues --- 0.04506 0.04506 0.06744 0.13936 0.17198 Eigenvalues --- 0.17198 Angle between quadratic step and forces= 15.63 degrees. ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.49D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.22084 0.00013 0.00000 0.00126 0.00126 1.22210 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92341 0.00007 0.00000 0.00040 0.00040 3.92381 Z2 -0.05375 -0.00004 0.00000 -0.00042 -0.00042 -0.05417 X3 3.39777 0.00006 0.00000 0.00035 0.00035 3.39812 Y3 -1.96170 -0.00004 0.00000 -0.00020 -0.00020 -1.96190 Z3 -0.05375 -0.00004 0.00000 -0.00042 -0.00042 -0.05417 X4 -3.39777 -0.00006 0.00000 -0.00035 -0.00035 -3.39812 Y4 -1.96170 -0.00004 0.00000 -0.00020 -0.00020 -1.96190 Z4 -0.05375 -0.00004 0.00000 -0.00042 -0.00042 -0.05417 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.529266D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|Gen|I3N1|JP2517|23-May- 2019|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||NI3 Frequency||0,1|N,0.,0.0000003193,0.64604|I,-0.00 00002584,2.076179,-0.028442|I,1.7980236095,-1.0380887973,-0.028442|I,- 1.7980233511,-1.0380892449,-0.028442||Version=EM64W-G09RevD.01|State=1 -A1|HF=-88.8086689|RMSD=3.317e-009|RMSF=5.690e-005|ZeroPoint=0.0037622 |Thermal=0.0095493|Dipole=0.,0.,-0.5150566|DipoleDeriv=1.0251217,0.,0. ,0.,1.0249835,0.000028,0.,0.0000383,-0.1399478,0.0743405,0.0000001,0., 0.0000001,-0.7575741,0.1570486,0.,0.3095424,0.0466612,-0.5496633,0.360 258,0.136024,0.3602724,-0.1336713,-0.0785313,0.2681087,-0.1547807,0.04 66523,-0.5496631,-0.3602581,-0.136024,-0.3602725,-0.1336715,-0.0785313 ,-0.2681087,-0.1547808,0.0466523|Polar=96.3344144,0.,96.3300972,0.,0.0 006841,13.1029901|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.11056729,0.,0.1 1057134,0.,-0.00000200,0.06511035,-0.01591921,0.,0.,0.01893129,0.,-0.0 5779665,0.01595376,0.,0.08684631,0.,0.02397233,-0.02170444,0.,-0.01783 687,0.01242180,-0.04732567,0.01813317,0.01381481,-0.00150670,0.0107454 6,-0.00068346,0.06986756,0.01813273,-0.02638795,-0.00797637,0.01180146 ,-0.01452417,-0.00306756,-0.02940806,0.03591004,0.02075906,-0.01198566 ,-0.02170370,-0.00299831,0.00094188,0.00464132,-0.01544718,0.00891843, 0.01242180,-0.04732566,-0.01813317,-0.01381481,-0.00150670,-0.01074546 ,0.00068346,-0.02103291,-0.00052800,-0.00231485,0.06986755,-0.01813274 ,-0.02638796,-0.00797638,-0.01180146,-0.01452418,-0.00306756,0.0005280 0,0.00500204,0.00212567,0.02940807,0.03591005,-0.02075906,-0.01198567, -0.02170370,0.00299831,0.00094188,0.00464132,0.00231485,0.00212568,0.0 0464132,0.01544718,0.00891844,0.01242180||0.,0.,-0.00012850,0.,-0.0000 7490,0.00004283,-0.00006487,0.00003745,0.00004283,0.00006487,0.0000374 5,0.00004283|||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. 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 Thu May 23 10:21:52 2019.