Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2076. 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=\\icnas4.cc.ic.ac.uk\dy2917\Desktop\3rdyearlab\NI3\NI3_freq.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 optimization ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.64686 I 0. 2.07652 -0.02848 I 1.79832 -1.03826 -0.02848 I -1.79832 -1.03826 -0.02848 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 0.646858 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183577 0.000000 3 I 2.183577 3.596637 0.000000 4 I 2.183577 3.596637 3.596636 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): 0.6111443 0.6111443 0.3078655 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 57.2528605144 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) = -88.8086690132 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 0.88629449D-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= 2.06D+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 1.78D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.04D+00 4.60D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 1.84D-02 3.92D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.35D-05 2.56D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.37D-07 1.18D-04. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.49D-10 8.16D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.05D-12 3.23D-07. 1 vectors produced by pass 8 Test12= 3.73D-15 1.11D-08 XBig12= 2.78D-15 1.94D-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 68.63 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 -- -14.47080 -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 -0.764712 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 -0.764712 2 I 0.254904 3 I 0.254904 4 I 0.254904 APT charges: 1 1 N 0.637064 2 I -0.212306 3 I -0.212342 4 I -0.212342 Sum of APT charges = 0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637064 2 I -0.212306 3 I -0.212342 4 I -0.212342 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= -171.5458 YYZZ= -171.5458 XXYZ= 9.9913 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725286051442D+01 E-N=-3.074324485782D+02 KE= 6.374382440148D+01 Symmetry A' KE= 5.774161849227D+01 Symmetry A" KE= 6.002205909214D+00 Exact polarizability: 96.387 0.000 96.383 0.000 0.001 13.117 Approx polarizability: 154.810 0.000 154.810 0.000 0.000 26.428 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 --- -0.0576 -0.0292 -0.0031 1.9682 2.0035 2.2189 Low frequencies --- 101.3080 101.3087 148.3159 Diagonal vibrational polarizability: 12.4608723 12.4575690 1.3046911 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 -- 101.3080 101.3087 148.3159 Red. masses -- 115.8870 115.8871 104.7718 Frc consts -- 0.7008 0.7008 1.3579 IR Inten -- 1.0245 1.0246 0.8821 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 -- 361.2374 468.9935 469.0019 Red. masses -- 14.8160 14.7159 14.7159 Frc consts -- 1.1391 1.9071 1.9072 IR Inten -- 1.0935 79.8887 79.8677 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 -- 2953.052312953.052315862.10962 X 0.93903 0.34385 0.00000 Y -0.34385 0.93903 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) 0.02933 0.02933 0.01478 Rotational constants (GHZ): 0.61114 0.61114 0.30787 Zero-point vibrational energy 9870.2 (Joules/Mol) 2.35903 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.76 145.76 213.39 519.74 674.78 (Kelvin) 674.79 Zero-point correction= 0.003759 (Hartree/Particle) Thermal correction to Energy= 0.009548 Thermal correction to Enthalpy= 0.010492 Thermal correction to Gibbs Free Energy= -0.030407 Sum of electronic and zero-point Energies= -88.804910 Sum of electronic and thermal Energies= -88.799121 Sum of electronic and thermal Enthalpies= -88.798177 Sum of electronic and thermal Free Energies= -88.839076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.991 15.952 86.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 30.119 Vibrational 4.214 9.990 12.149 Vibration 1 0.604 1.948 3.429 Vibration 2 0.604 1.948 3.429 Vibration 3 0.618 1.905 2.694 Vibration 4 0.735 1.552 1.117 Vibration 5 0.826 1.319 0.740 Vibration 6 0.826 1.319 0.740 Q Log10(Q) Ln(Q) Total Bot 0.969056D+14 13.986349 32.204758 Total V=0 0.519431D+16 15.715528 36.186340 Vib (Bot) 0.368521D+00 -0.433537 -0.998257 Vib (Bot) 1 0.202527D+01 0.306482 0.705701 Vib (Bot) 2 0.202525D+01 0.306479 0.705694 Vib (Bot) 3 0.136780D+01 0.136024 0.313206 Vib (Bot) 4 0.506978D+00 -0.295011 -0.679287 Vib (Bot) 5 0.359956D+00 -0.443750 -1.021772 Vib (Bot) 6 0.359947D+00 -0.443761 -1.021798 Vib (V=0) 0.197534D+02 1.295641 2.983325 Vib (V=0) 1 0.258607D+01 0.412641 0.950140 Vib (V=0) 2 0.258606D+01 0.412638 0.950135 Vib (V=0) 3 0.195633D+01 0.291441 0.671068 Vib (V=0) 4 0.121206D+01 0.083523 0.192320 Vib (V=0) 5 0.111609D+01 0.047700 0.109833 Vib (V=0) 6 0.111609D+01 0.047698 0.109828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.853146D+06 5.931023 13.656686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000007439 2 53 0.000000000 -0.000028009 0.000002480 3 53 -0.000024256 0.000014004 0.000002480 4 53 0.000024256 0.000014004 0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028009 RMS 0.000014222 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 0.11028 Y1 0.00000 0.11028 Z1 0.00000 0.00000 0.06519 X2 -0.01592 0.00000 0.00000 0.01893 Y2 0.00000 -0.05760 0.01595 0.00000 0.08664 Z2 0.00000 0.02391 -0.02173 0.00000 -0.01780 X3 -0.04718 0.01805 0.01381 -0.00151 0.01076 Y3 0.01805 -0.02634 -0.00798 0.01178 -0.01452 Z3 0.02071 -0.01196 -0.02173 -0.00300 0.00092 X4 -0.04718 -0.01805 -0.01381 -0.00151 -0.01076 Y4 -0.01805 -0.02634 -0.00798 -0.01178 -0.01452 Z4 -0.02071 -0.01196 -0.02173 0.00300 0.00092 Z2 X3 Y3 Z3 X4 Z2 0.01244 X3 -0.00070 0.06971 Y3 -0.00306 -0.02932 0.03586 Z3 0.00465 -0.01542 0.00890 0.01244 X4 0.00070 -0.02103 -0.00051 -0.00230 0.06971 Y4 -0.00306 0.00051 0.00500 0.00213 0.02932 Z4 0.00465 0.00230 0.00213 0.00465 0.01542 Y4 Z4 Y4 0.03586 Z4 0.00890 0.01244 ITU= 0 Eigenvalues --- 0.04503 0.04503 0.06747 0.13925 0.17147 Eigenvalues --- 0.17148 Angle between quadratic step and forces= 17.54 degrees. ClnCor: largest displacement from symmetrization is 1.66D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.59D-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 1.22238 -0.00001 0.00000 0.00005 0.00005 1.22243 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.92405 -0.00003 0.00000 -0.00024 -0.00024 3.92381 Z2 -0.05382 0.00000 0.00000 -0.00002 -0.00002 -0.05383 X3 3.39833 -0.00002 0.00000 -0.00021 -0.00021 3.39812 Y3 -1.96203 0.00001 0.00000 0.00012 0.00012 -1.96191 Z3 -0.05382 0.00000 0.00000 -0.00002 -0.00002 -0.05383 X4 -3.39833 0.00002 0.00000 0.00021 0.00021 -3.39812 Y4 -1.96203 0.00001 0.00000 0.00012 0.00012 -1.96191 Z4 -0.05382 0.00000 0.00000 -0.00002 -0.00002 -0.05383 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-9.942837D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-045|Freq|RB3LYP|Gen|I3N1|DY2917|21-May- 2019|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||NI3 optimization||0,1|N,0.,-0.0000003193,0.646858|I, -0.0000002227,2.076519,-0.028478|I,1.7983185933,-1.038259786,-0.028478 |I,-1.7983183706,-1.0382601718,-0.028478||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-88.808669|RMSD=3.328e-009|RMSF=1.422e-005|ZeroPoint=0.0037 594|Thermal=0.0095476|Dipole=0.,0.,-0.5149788|DipoleDeriv=1.0254739,0. ,0.,0.,1.0253357,0.0000281,0.,0.0000385,-0.139618,0.0743606,0.,0.,0.,- 0.7578289,0.1570587,0.,0.309836,0.0465513,-0.5498494,0.3603772,0.13603 28,0.3603916,-0.13372,-0.0785364,0.2683631,-0.1549276,0.0465423,-0.549 8493,-0.3603773,-0.1360328,-0.3603917,-0.1337201,-0.0785364,-0.2683631 ,-0.1549277,0.0465423|Polar=96.3873768,0.,96.3830616,0.,0.000686,13.11 70033|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.11027689,0.,0.11028093,0.,- 0.00000200,0.06519169,-0.01592115,0.,0.,0.01893000,0.,-0.05760111,0.01 595352,0.,0.08664112,0.,0.02391248,-0.02173156,0.,-0.01780041,0.012441 20,-0.04717950,0.01804766,0.01381461,-0.00150509,0.01075681,-0.0006976 2,0.06971335,0.01804723,-0.02634052,-0.00797626,0.01178456,-0.01451934 ,-0.00305586,-0.02931977,0.03585778,0.02070722,-0.01195574,-0.02173081 ,-0.00299526,0.00092377,0.00464518,-0.01541561,0.00890020,0.01244120,- 0.04717949,-0.01804766,-0.01381461,-0.00150508,-0.01075680,0.00069762, -0.02102648,-0.00051388,-0.00229764,0.06971333,-0.01804723,-0.02634053 ,-0.00797626,-0.01178455,-0.01451935,-0.00305586,0.00051387,0.00500204 ,0.00213209,0.02931978,0.03585779,-0.02070722,-0.01195574,-0.02173081, 0.00299526,0.00092377,0.00464518,0.00229764,0.00213209,0.00464518,0.01 541561,0.00890021,0.01244120||0.,0.,0.00000744,0.,0.00002801,-0.000002 48,0.00002426,-0.00001400,-0.00000248,-0.00002426,-0.00001400,-0.00000 248|||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:10:46 2019.