Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13512. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\oop17_NH3_ Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=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=-5,140=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 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 I 0. 1.86891 -0.67329 I 1.61852 -0.93445 -0.67329 I -1.61852 -0.93445 -0.67329 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 0.119226 2 53 0 0.000000 1.868907 -0.673294 3 53 0 1.618521 -0.934454 -0.673293 4 53 0 -1.618521 -0.934454 -0.673293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237042 0.000000 4 I 2.030000 3.237042 3.237041 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 0.759100 2 53 0 0.000000 1.868907 -0.033420 3 53 0 1.618521 -0.934454 -0.033420 4 53 0 -1.618521 -0.934454 -0.033420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505528 0.7505528 0.3800647 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 62.3506258479 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 7.38D-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) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -88.7762597997 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.3832 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 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= 8.73D+01 4.82D+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= 1.15D+01 1.06D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 5.02D-01 3.50D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 4.10D-03 2.03D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 1.21D-05 1.31D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 2.22D-08 3.96D-05. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 2.99D-11 1.46D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.47D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 50.56 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) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.44321 -0.94239 -0.71522 -0.71522 -0.62532 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40895 -0.31512 -0.31512 Alpha occ. eigenvalues -- -0.27222 -0.27222 -0.25852 -0.25496 Alpha virt. eigenvalues -- -0.14331 -0.06042 -0.06042 0.32501 0.32501 Alpha virt. eigenvalues -- 0.33979 0.37706 0.37706 0.40387 0.40387 Alpha virt. eigenvalues -- 0.40915 0.43010 0.69755 0.76738 0.76738 Alpha virt. eigenvalues -- 1.07737 1.59124 1.59124 1.65849 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47638 10.51377 10.51377 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871217 0.054361 0.054361 0.054361 2 I 0.054361 6.841966 -0.120547 -0.120547 3 I 0.054361 -0.120547 6.841966 -0.120547 4 I 0.054361 -0.120547 -0.120547 6.841966 Mulliken charges: 1 1 N -1.034301 2 I 0.344767 3 I 0.344767 4 I 0.344767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034301 2 I 0.344767 3 I 0.344767 4 I 0.344767 APT charges: 1 1 N 0.166026 2 I -0.055310 3 I -0.055334 4 I -0.055334 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.166026 2 I -0.055310 3 I -0.055334 4 I -0.055334 Electronic spatial extent (au): = 420.2809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8614 Tot= 1.8614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7278 YY= -62.7278 ZZ= -68.0389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7704 YY= 1.7704 ZZ= -3.5407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0566 ZZZ= -10.0655 XYY= 0.0000 XXY= -13.0566 XXZ= -10.9714 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9714 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3904 YYYY= -684.3904 ZZZZ= -136.0449 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.8970 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1301 XXZZ= -144.6914 YYZZ= -144.6914 XXYZ= 13.8970 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235062584785D+01 E-N=-3.176535328586D+02 KE= 6.418258243827D+01 Symmetry A' KE= 5.792817202819D+01 Symmetry A" KE= 6.254410410076D+00 Exact polarizability: 67.774 0.000 67.773 0.000 -0.001 16.134 Approx polarizability: 89.964 0.000 89.964 0.000 0.000 28.658 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 --- -62.2478 -62.2443 -61.8894 -0.0117 0.0017 0.0074 Low frequencies --- 134.0228 134.0229 196.1395 Diagonal vibrational polarizability: 1.0427760 1.0423322 1.3322435 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 -- 134.0122 134.0124 196.1395 Red. masses -- 105.3248 105.3242 65.3696 Frc consts -- 1.1145 1.1145 1.4817 IR Inten -- 0.2853 0.2855 1.5411 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.44 0.00 -0.44 0.00 0.00 0.00 0.00 -0.74 2 53 0.00 0.50 0.01 0.53 0.00 0.00 0.00 0.39 0.03 3 53 -0.45 -0.28 -0.01 -0.24 0.45 -0.01 0.34 -0.19 0.03 4 53 0.45 -0.28 -0.01 -0.24 -0.45 0.01 -0.34 -0.19 0.03 4 5 6 A1 E E Frequencies -- 396.9912 649.2914 649.3034 Red. masses -- 16.1966 14.9762 14.9762 Frc consts -- 1.5040 3.7199 3.7200 IR Inten -- 1.4885 9.6328 9.6322 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.99 1.00 0.00 0.00 0.00 1.00 0.00 2 53 0.00 0.07 -0.04 0.00 0.00 0.00 0.00 -0.07 0.03 3 53 0.06 -0.04 -0.04 -0.05 0.03 0.03 0.03 -0.02 -0.02 4 53 -0.06 -0.04 -0.04 -0.05 -0.03 -0.03 -0.03 -0.02 -0.02 ------------------- - 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 -- 2404.549332404.549334748.51109 X 0.70711 0.70711 0.00000 Y -0.70711 0.70711 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) 0.03602 0.03602 0.01824 Rotational constants (GHZ): 0.75055 0.75055 0.38006 Zero-point vibrational energy 12918.2 (Joules/Mol) 3.08752 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.81 192.81 282.20 571.18 934.18 (Kelvin) 934.20 Zero-point correction= 0.004920 (Hartree/Particle) Thermal correction to Energy= 0.010245 Thermal correction to Enthalpy= 0.011189 Thermal correction to Gibbs Free Energy= -0.028235 Sum of electronic and zero-point Energies= -88.771340 Sum of electronic and thermal Energies= -88.766015 Sum of electronic and thermal Enthalpies= -88.765071 Sum of electronic and thermal Free Energies= -88.804495 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.429 14.981 82.975 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 29.502 Vibrational 4.651 9.019 9.663 Vibration 1 0.613 1.919 2.888 Vibration 2 0.613 1.919 2.888 Vibration 3 0.636 1.845 2.169 Vibration 4 0.763 1.477 0.974 Q Log10(Q) Ln(Q) Total Bot 0.971153D+13 12.987288 29.904335 Total V=0 0.178013D+16 15.250451 35.115462 Vib (Bot) 0.503950D-01 -1.297613 -2.987864 Vib (Bot) 1 0.151969D+01 0.181756 0.418508 Vib (Bot) 2 0.151969D+01 0.181755 0.418507 Vib (Bot) 3 0.101809D+01 0.007785 0.017925 Vib (Bot) 4 0.449955D+00 -0.346831 -0.798608 Vib (V=0) 0.923742D+01 0.965551 2.223263 Vib (V=0) 1 0.209983D+01 0.322185 0.741858 Vib (V=0) 2 0.209983D+01 0.322184 0.741857 Vib (V=0) 3 0.163424D+01 0.213316 0.491178 Vib (V=0) 4 0.117265D+01 0.069169 0.159267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.625227D+06 5.796038 13.345870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.013569131 2 53 -0.000000008 0.064954635 -0.004523044 3 53 0.056252368 -0.032477310 -0.004523044 4 53 -0.056252360 -0.032477325 -0.004523044 ------------------------------------------------------------------- Cartesian Forces: Max 0.064954635 RMS 0.032790762 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 0.20718 Y1 0.00000 0.20719 Z1 0.00000 0.00001 0.07318 X2 -0.01059 0.00000 0.00000 0.02390 Y2 0.00000 -0.12753 0.03515 0.00000 0.19265 Z2 0.00000 0.06054 -0.02439 0.00000 -0.04827 X3 -0.09830 0.05064 0.03044 -0.00665 0.01662 Y3 0.05063 -0.03983 -0.01757 0.02826 -0.03256 Z3 0.05243 -0.03027 -0.02439 -0.00330 0.00656 X4 -0.09830 -0.05064 -0.03044 -0.00665 -0.01662 Y4 -0.05063 -0.03983 -0.01757 -0.02826 -0.03256 Z4 -0.05243 -0.03027 -0.02439 0.00330 0.00656 Z2 X3 Y3 Z3 X4 Z2 0.01326 X3 0.00403 0.15046 Y3 -0.00614 -0.07307 0.06609 Z3 0.00557 -0.04180 0.02413 0.01326 X4 -0.00403 -0.04552 -0.00582 -0.00733 0.15046 Y4 -0.00614 0.00582 0.00630 -0.00042 0.07307 Z4 0.00557 0.00733 -0.00042 0.00557 0.04180 Y4 Z4 Y4 0.06609 Z4 0.02413 0.01326 ITU= 0 Eigenvalues --- 0.07062 0.07281 0.07281 0.28095 0.36635 Eigenvalues --- 0.36636 Quadratic step=5.357D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.277D-01. Angle between NR and scaled steps= 17.15 degrees. Angle between quadratic step and forces= 12.48 degrees. ClnCor: largest displacement from symmetrization is 1.05D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 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 0.22530 0.01357 0.00000 -0.02061 -0.02061 0.20469 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.53172 0.06495 0.00000 0.17271 0.17271 3.70443 Z2 -1.27234 -0.00452 0.00000 0.00687 0.00687 -1.26547 X3 3.05856 0.05625 0.00000 0.14957 0.14957 3.20814 Y3 -1.76586 -0.03248 0.00000 -0.08636 -0.08636 -1.85222 Z3 -1.27234 -0.00452 0.00000 0.00687 0.00687 -1.26547 X4 -3.05856 -0.05625 0.00000 -0.14957 -0.14957 -3.20813 Y4 -1.76586 -0.03248 0.00000 -0.08636 -0.08636 -1.85222 Z4 -1.27234 -0.00452 0.00000 0.00687 0.00687 -1.26547 Item Value Threshold Converged? Maximum Force 0.064955 0.000450 NO RMS Force 0.032791 0.000300 NO Maximum Displacement 0.172712 0.001800 NO RMS Displacement 0.086629 0.001200 NO Predicted change in Energy=-2.239027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|Gen|I3N1|OOP17|02-May-2 019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||NI3 Opt imisation||0,1|N,0.,-0.0000003863,0.119226|I,-0.0000002376,1.86890681, -0.67329361|I,1.6185212281,-0.9344537787,-0.67329361|I,-1.6185209905,- 0.9344541902,-0.67329361||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.7 762598|RMSD=3.785e-009|RMSF=3.279e-002|ZeroPoint=0.0049203|Thermal=0.0 102446|Dipole=0.,0.,-0.7323462|DipoleDeriv=0.3417791,0.,0.,0.,0.341774 ,-0.0000144,0.,-0.00016,-0.1854742,0.1014831,0.,0.,0.,-0.3292019,0.154 019,0.,0.2345554,0.0617903,-0.2215809,0.1865499,0.1333852,0.1865868,-0 .0062371,-0.0770059,0.2031409,-0.1172377,0.0618161,-0.2215808,-0.18655 ,-0.1333852,-0.1865869,-0.0062372,-0.0770059,-0.2031408,-0.1172377,0.0 618161|Polar=67.7739838,0.,67.7726826,0.,-0.0008293,16.1337949|PG=C03V [C3(N1),3SGV(I1)]|NImag=0||0.20717951,0.,0.20718754,0.,0.00000643,0.0 7318461,-0.01059087,0.00000001,0.,0.02389708,0.00000001,-0.12753246,0. 03514658,-0.00000002,0.19265351,0.,0.06054264,-0.02438768,0.,-0.048268 56,0.01325673,-0.09829570,0.05063554,0.03044081,-0.00665196,0.01661941 ,0.00403033,0.15046442,0.05063369,-0.03982689,-0.01757489,0.02825755,- 0.03256167,-0.00613737,-0.07307366,0.06608617,0.05242923,-0.03027292,- 0.02439307,-0.00329995,0.00655905,0.00556548,-0.04180181,0.02413428,0. 01325673,-0.09829568,-0.05063555,-0.03044081,-0.00665195,-0.01661940,- 0.00403032,-0.04551653,-0.00581908,-0.00733028,0.15046438,-0.05063371, -0.03982692,-0.01757490,-0.02825754,-0.03256168,-0.00613737,0.00581907 ,0.00630290,-0.00042168,0.07307369,0.06608621,-0.05242922,-0.03027293, -0.02439307,0.00329995,0.00655905,0.00556548,0.00733028,-0.00042168,0. 00556548,0.04180180,0.02413429,0.01325673||0.,0.,-0.01356913,0.,-0.064 95463,0.00452304,-0.05625237,0.03247731,0.00452304,0.05625236,0.032477 32,0.00452304|||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:29:33 2019.