Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7428. 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. 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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 08-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vc2217\Desktop\3RDYEARLAB\VC_NH3_OPT_DP3.chk 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; ---------------- NH3 Optimization ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.83591 0.01548 0. I -0.15923 0.97242 -1.65749 I -0.15923 0.97242 1.65749 I -0.15927 -1.89843 0. 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 -0.835913 0.015480 0.000000 2 53 0 -0.159235 0.972422 -1.657488 3 53 0 -0.159235 0.972422 1.657488 4 53 0 -0.159270 -1.898431 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.314977 0.000000 4 I 2.030000 3.314976 3.314976 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.648133 2 53 0 0.000000 1.913903 -0.028534 3 53 0 1.657488 -0.956951 -0.028534 4 53 0 -1.657488 -0.956951 -0.028534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7184365 0.7184365 0.3624043 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 61.7856693270 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 7.58D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) (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) = -88.7874648075 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.3845 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= 9.87D+01 4.96D+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= 8.56D+00 9.37D-01. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 4.74D-01 3.35D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 2.39D-03 1.86D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 9.06D-06 1.14D-03. 9 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 1.88D-08 3.71D-05. 4 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 3.44D-11 1.75D-06. 3 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 1.70D-13 1.35D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 52.57 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) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43780 -0.93199 -0.71467 -0.71467 -0.62071 Alpha occ. eigenvalues -- -0.44464 -0.44464 -0.40164 -0.31024 -0.31024 Alpha occ. eigenvalues -- -0.27639 -0.27639 -0.25832 -0.24733 Alpha virt. eigenvalues -- -0.14385 -0.05632 -0.05632 0.33231 0.33231 Alpha virt. eigenvalues -- 0.33884 0.37631 0.37631 0.39693 0.40368 Alpha virt. eigenvalues -- 0.40368 0.43372 0.69526 0.77972 0.77972 Alpha virt. eigenvalues -- 1.06322 1.59786 1.59786 1.68074 1.73652 Alpha virt. eigenvalues -- 1.73652 8.47611 10.39050 10.39050 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.885677 0.052904 0.052904 0.052904 2 I 0.052904 6.796559 -0.098796 -0.098796 3 I 0.052904 -0.098796 6.796559 -0.098796 4 I 0.052904 -0.098796 -0.098796 6.796559 Mulliken charges: 1 1 N -1.044390 2 I 0.348130 3 I 0.348130 4 I 0.348130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.044390 2 I 0.348130 3 I 0.348130 4 I 0.348130 APT charges: 1 1 N 0.251518 2 I -0.083833 3 I -0.083838 4 I -0.083838 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.251518 2 I -0.083833 3 I -0.083838 4 I -0.083838 Electronic spatial extent (au): = 428.1932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6572 Tot= 1.6572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9606 YY= -61.9606 ZZ= -68.3280 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1225 YY= 2.1225 ZZ= -4.2450 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.6828 ZZZ= -8.2683 XYY= 0.0000 XXY= -14.6828 XXZ= -9.1487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.1487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.6558 YYYY= -702.6558 ZZZZ= -131.3524 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -11.8464 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.2186 XXZZ= -150.6722 YYZZ= -150.6722 XXYZ= 11.8464 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.178566932695D+01 E-N=-3.165822328427D+02 KE= 6.413172887950D+01 Symmetry A' KE= 5.793403096534D+01 Symmetry A" KE= 6.197697914166D+00 Exact polarizability: 72.075 0.000 72.076 0.000 -0.001 13.565 Approx polarizability: 98.156 0.000 98.156 0.000 0.000 22.333 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 --- -57.5982 -57.5982 -54.4001 -0.0138 -0.0053 -0.0037 Low frequencies --- 125.3731 125.3764 182.0113 Diagonal vibrational polarizability: 1.6140765 1.6144931 2.0177040 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 -- 125.3424 125.3457 182.0113 Red. masses -- 105.9963 105.9972 52.6467 Frc consts -- 0.9812 0.9812 1.0276 IR Inten -- 0.2485 0.2482 1.8481 Atom AN X Y Z X Y Z X Y Z 1 7 -0.43 0.00 0.00 0.00 0.43 0.00 0.00 0.00 -0.81 2 53 0.54 0.00 0.00 0.00 0.51 0.01 0.00 0.34 0.03 3 53 -0.24 0.45 -0.01 -0.45 -0.28 -0.01 0.29 -0.17 0.03 4 53 -0.24 -0.45 0.01 0.45 -0.28 -0.01 -0.29 -0.17 0.03 4 5 6 A1 E E Frequencies -- 335.1628 654.6578 654.6639 Red. masses -- 17.2281 14.9106 14.9107 Frc consts -- 1.1403 3.7651 3.7652 IR Inten -- 2.1558 18.9410 18.9268 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.99 0.00 1.00 0.00 1.00 0.00 0.00 2 53 0.00 0.09 -0.04 0.00 -0.07 0.03 0.00 0.00 0.00 3 53 0.08 -0.05 -0.04 0.03 -0.02 -0.01 -0.05 0.03 0.02 4 53 -0.08 -0.05 -0.04 -0.03 -0.02 -0.01 -0.05 -0.03 -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 -- 2512.039932512.039934979.91131 X 0.93053 0.36621 0.00000 Y -0.36621 0.93053 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) 0.03448 0.03448 0.01739 Rotational constants (GHZ): 0.71844 0.71844 0.36240 Zero-point vibrational energy 12424.3 (Joules/Mol) 2.96948 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 180.34 180.34 261.87 482.22 941.91 (Kelvin) 941.91 Zero-point correction= 0.004732 (Hartree/Particle) Thermal correction to Energy= 0.010171 Thermal correction to Enthalpy= 0.011115 Thermal correction to Gibbs Free Energy= -0.028677 Sum of electronic and zero-point Energies= -88.782733 Sum of electronic and thermal Energies= -88.777294 Sum of electronic and thermal Enthalpies= -88.776349 Sum of electronic and thermal Free Energies= -88.816142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.383 15.123 83.751 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 29.636 Vibrational 4.605 9.162 10.305 Vibration 1 0.610 1.928 3.016 Vibration 2 0.610 1.928 3.016 Vibration 3 0.630 1.864 2.308 Vibration 4 0.716 1.605 1.235 Q Log10(Q) Ln(Q) Total Bot 0.155126D+14 13.190685 30.372674 Total V=0 0.232985D+16 15.367329 35.384582 Vib (Bot) 0.752418D-01 -1.123541 -2.587048 Vib (Bot) 1 0.162833D+01 0.211744 0.487558 Vib (Bot) 2 0.162829D+01 0.211732 0.487531 Vib (Bot) 3 0.110274D+01 0.042472 0.097796 Vib (Bot) 4 0.555700D+00 -0.255160 -0.587527 Vib (V=0) 0.113006D+02 1.053103 2.424860 Vib (V=0) 1 0.220337D+01 0.343088 0.789988 Vib (V=0) 2 0.220333D+01 0.343079 0.789969 Vib (V=0) 3 0.171080D+01 0.233199 0.536960 Vib (V=0) 4 0.124753D+01 0.096051 0.221166 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.668902D+06 5.825363 13.413393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.018985064 0.000000231 0.000000000 2 53 0.006328667 0.025690167 -0.044496807 3 53 0.006328667 0.025690167 0.044496807 4 53 0.006327729 -0.051380565 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.051380565 RMS 0.026458207 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 0.05007 Y1 0.00000 0.21155 Z1 0.00001 0.00000 0.21154 X2 -0.01669 -0.02661 0.04609 0.00825 Y2 -0.01380 -0.04116 0.05084 0.02038 0.06145 Z2 0.02391 0.05084 -0.09987 -0.03529 -0.06886 X3 -0.01669 -0.02661 -0.04610 0.00422 -0.00034 Y3 -0.01380 -0.04116 -0.05084 -0.00034 0.00547 Z3 -0.02391 -0.05084 -0.09987 -0.00739 -0.00556 X4 -0.01669 0.05323 0.00000 0.00422 -0.00624 Y4 0.02761 -0.12922 0.00000 0.00657 -0.02576 Z4 0.00000 0.00000 -0.01181 -0.00340 0.02358 Z2 X3 Y3 Z3 X4 Z2 0.14097 X3 0.00739 0.00825 Y3 0.00556 0.02038 0.06145 Z3 -0.03616 0.03529 0.06886 0.14097 X4 0.00399 0.00422 -0.00624 -0.00399 0.00825 Y4 0.01247 0.00657 -0.02576 -0.01247 -0.04075 Z4 -0.00494 0.00340 -0.02358 -0.00494 0.00000 Y4 Z4 Y4 0.18073 Z4 0.00000 0.02169 ITU= 0 Eigenvalues --- 0.04967 0.06433 0.06434 0.24517 0.36297 Eigenvalues --- 0.36297 Quadratic step=3.885D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.360D-02. Angle between NR and scaled steps= 7.06 degrees. Angle between quadratic step and forces= 5.73 degrees. ClnCor: largest displacement from symmetrization is 1.37D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.30D-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 -1.57965 -0.01899 0.00000 -0.03666 -0.03666 -1.61631 Y1 0.02925 0.00000 0.00000 0.00000 0.00000 0.02925 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.30091 0.00633 0.00000 0.01222 0.01222 -0.28869 Y2 1.83761 0.02569 0.00000 0.08576 0.08576 1.92338 Z2 -3.13220 -0.04450 0.00000 -0.14855 -0.14855 -3.28075 X3 -0.30091 0.00633 0.00000 0.01222 0.01222 -0.28869 Y3 1.83761 0.02569 0.00000 0.08576 0.08576 1.92338 Z3 3.13220 0.04450 0.00000 0.14855 0.14855 3.28075 X4 -0.30098 0.00633 0.00000 0.01222 0.01222 -0.28876 Y4 -3.58752 -0.05138 0.00000 -0.17153 -0.17153 -3.75904 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.051381 0.000450 NO RMS Force 0.026458 0.000300 NO Maximum Displacement 0.171528 0.001800 NO RMS Displacement 0.086630 0.001200 NO Predicted change in Energy=-1.654740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-030|Freq|RB3LYP|Gen|I3N1|VC2217|08-May-2 019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||NH3 Opt imization||0,1|N,-0.83591331,0.01547951,0.|I,-0.15923491,0.9724225321, -1.6574881956|I,-0.15923491,0.9724225321,1.6574881956|I,-0.1592698427, -1.8984312354,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-88.7874648|R MSD=8.030e-009|RMSF=2.646e-002|ZeroPoint=0.0047322|Thermal=0.0101712|D ipole=0.6519826,-0.0000079,0.|DipoleDeriv=-0.2245112,0.0001185,-0.0001 902,0.0000166,0.4894834,-0.0000861,-0.0000137,-0.0000861,0.4895828,0.0 747955,-0.1176836,0.2038341,-0.0629819,-0.0394278,0.2142842,0.1090881, 0.2142854,-0.286867,0.074825,-0.1176545,-0.2037539,-0.0629846,-0.03940 19,-0.2142896,-0.1090851,-0.2142779,-0.2869367,0.0748316,0.2352745,0.0 000149,0.1259539,-0.4106347,0.0000484,0.0000038,0.0000355,0.0842895|Po lar=13.5647284,0.001439,72.07524,-0.0012592,-0.0006106,72.0759451|PG=C 03V [C3(N1),3SGV(I1)]|NImag=0||0.05007478,-0.00000262,0.21154589,0.000 00795,0.00000164,0.21154400,-0.01668520,-0.02661237,0.04609409,0.00824 889,-0.01380273,-0.04115754,0.05084367,0.02037765,0.06144950,0.0239071 2,0.05084394,-0.09986789,-0.03529485,-0.06886493,0.14096887,-0.0166903 6,-0.02661268,-0.04609691,0.00421815,-0.00033856,0.00739490,0.00824889 ,-0.01380354,-0.04116130,-0.05084119,-0.00033856,0.00546609,0.00555524 ,0.02037765,0.06144950,-0.02391024,-0.05084492,-0.09986716,-0.00739490 ,-0.00555524,-0.03616255,0.03529485,0.06886493,0.14096887,-0.01668889, 0.05322538,-0.00000115,0.00421816,-0.00623518,0.00399078,0.00421816,-0 .00623519,-0.00399078,0.00824740,0.02760659,-0.12922354,-0.00000330,0. 00657303,-0.02575540,0.01247034,0.00657303,-0.02575540,-0.01247034,-0. 04075191,0.18072929,-0.00000086,0.00000016,-0.01180639,-0.00340391,0.0 2358110,-0.00494108,0.00340391,-0.02358110,-0.00494108,0.,0.,0.0216905 7||0.01898506,-0.00000023,0.,-0.00632867,-0.02569017,0.04449681,-0.006 32867,-0.02569017,-0.04449681,-0.00632773,0.05138056,0.|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 16:01:33 2019.