Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5092. 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 24-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\gp316\Inorganic Computational Lab\nh3bh3_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=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; ----------------------------- BH3NH3_optimisation_frequency ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.9368 0. 0. N 0.73127 0. 0. H -1.24176 -1.17092 -0.01264 H -1.24175 0.57452 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 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 5 0 -0.936799 -0.000001 0.000000 2 7 0 0.731265 -0.000001 0.000000 3 1 0 -1.241757 -1.170915 -0.012638 4 1 0 -1.241748 0.574515 1.020361 5 1 0 -1.241750 0.596405 -1.007722 6 1 0 1.096789 0.950708 0.010258 7 1 0 1.096802 -0.484234 0.818202 8 1 0 1.096800 -0.466464 -0.828462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.668064 0.000000 3 H 1.210041 2.294344 0.000000 4 H 1.210041 2.294338 2.028204 0.000000 5 H 1.210041 2.294339 2.028204 2.028201 0.000000 6 H 2.244868 1.018607 3.157627 2.574992 2.574991 7 H 2.244876 1.018604 2.575011 2.575002 3.157626 8 H 2.244875 1.018603 2.575009 3.157624 2.575003 6 7 8 6 H 0.000000 7 H 1.646764 0.000000 8 H 1.646763 1.646760 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.002711 0.050290 0.935444 2 7 0 -0.002116 -0.039254 -0.730208 3 1 0 0.079162 1.233506 1.177013 4 1 0 -1.046173 -0.451259 1.270838 5 1 0 0.977792 -0.582273 1.272017 6 1 0 -0.064527 -1.006282 -1.044093 7 1 0 -0.794158 0.468004 -1.121248 8 1 0 0.849163 0.361634 -1.120291 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686005 17.4993008 17.4992907 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349839260 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-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 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. Keep R1 ints in memory in canonical form, NReq=2589627. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889548 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 7 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 127 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582089 0.182850 0.417343 0.417343 0.417343 -0.017535 2 N 0.182850 6.475920 -0.027546 -0.027546 -0.027546 0.338484 3 H 0.417343 -0.027546 0.766712 -0.020038 -0.020038 0.003400 4 H 0.417343 -0.027546 -0.020038 0.766715 -0.020038 -0.001439 5 H 0.417343 -0.027546 -0.020038 -0.020038 0.766715 -0.001439 6 H -0.017535 0.338484 0.003400 -0.001439 -0.001439 0.418971 7 H -0.017535 0.338484 -0.001439 -0.001439 0.003400 -0.021357 8 H -0.017535 0.338484 -0.001439 0.003400 -0.001439 -0.021357 7 8 1 B -0.017535 -0.017535 2 N 0.338484 0.338484 3 H -0.001439 -0.001439 4 H -0.001439 0.003400 5 H 0.003400 -0.001439 6 H -0.021357 -0.021357 7 H 0.418971 -0.021358 8 H -0.021358 0.418971 Mulliken charges: 1 1 B 0.035637 2 N -0.591583 3 H -0.116957 4 H -0.116958 5 H -0.116958 6 H 0.302273 7 H 0.302273 8 H 0.302273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315235 2 N 0.315235 APT charges: 1 1 B 0.527712 2 N -0.363326 3 H -0.235383 4 H -0.235389 5 H -0.235388 6 H 0.180592 7 H 0.180591 8 H 0.180591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178449 2 N 0.178449 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0161 Y= -0.2988 Z= -5.5571 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5766 ZZ= -16.1067 XY= -0.0001 XZ= -0.0015 YZ= -0.0286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1762 ZZ= -0.3539 XY= -0.0001 XZ= -0.0015 YZ= -0.0286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2361 YYY= -2.8601 ZZZ= -18.3839 XYY= -0.3295 XXY= 1.1244 XXZ= -8.1817 XZZ= -0.0067 YZZ= -0.1223 YYZ= -7.9954 XYZ= 0.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2986 YYYY= -34.3408 ZZZZ= -106.5142 XXXY= -0.0204 XXXZ= -0.2552 YYYX= 0.0209 YYYZ= -1.1860 ZZZX= -0.1039 ZZZY= -1.9313 XXYY= -11.5487 XXZZ= -23.4051 YYZZ= -23.6058 XXYZ= -1.4133 YYXZ= 0.1149 ZZXY= -0.0136 N-N= 4.043498392598D+01 E-N=-2.729565367758D+02 KE= 8.236638604958D+01 Exact polarizability: 24.110 0.000 24.107 -0.003 -0.062 22.957 Approx polarizability: 31.244 -0.001 31.230 -0.014 -0.263 26.357 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0011 0.0011 17.1488 17.8526 37.4337 Low frequencies --- 265.8896 632.2187 639.3610 Diagonal vibrational polarizability: 2.5467644 2.5538426 5.0182542 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 A A A Frequencies -- 265.8896 632.2187 639.3610 Red. masses -- 1.0078 5.0009 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0302 3.5490 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.03 0.48 0.03 -0.01 0.00 2 7 0.00 0.00 0.00 0.00 -0.02 -0.36 0.04 -0.01 0.00 3 1 0.36 -0.02 0.00 0.00 0.05 0.29 -0.15 0.03 -0.11 4 1 -0.16 0.33 -0.02 -0.03 0.00 0.29 -0.12 0.04 -0.33 5 1 -0.20 -0.30 0.02 0.03 0.00 0.29 -0.11 0.05 0.44 6 1 0.45 -0.03 0.00 0.00 -0.02 -0.36 -0.20 0.05 -0.14 7 1 -0.25 -0.37 0.02 0.00 -0.02 -0.36 -0.17 0.07 0.56 8 1 -0.20 0.40 -0.02 0.00 -0.02 -0.36 -0.18 0.05 -0.43 4 5 6 A A A Frequencies -- 639.4207 1069.3494 1069.3757 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2518 0.8991 0.8991 IR Inten -- 3.5491 40.5061 40.5095 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.03 0.00 0.13 -0.05 0.00 0.05 0.13 -0.01 2 7 0.01 0.04 0.00 -0.10 0.04 0.00 -0.04 -0.10 0.01 3 1 -0.04 -0.08 0.45 -0.16 0.01 -0.18 -0.05 0.00 0.60 4 1 -0.02 -0.15 -0.31 -0.08 0.07 -0.44 0.02 -0.14 -0.45 5 1 -0.06 -0.15 -0.12 -0.05 0.02 0.61 -0.08 -0.15 -0.14 6 1 -0.06 -0.14 0.58 0.12 -0.02 0.13 0.04 0.04 -0.43 7 1 -0.07 -0.21 -0.15 0.07 -0.04 -0.43 0.06 0.12 0.10 8 1 -0.04 -0.21 -0.39 0.08 -0.05 0.31 0.01 0.12 0.32 7 8 9 A A A Frequencies -- 1196.4920 1203.7806 1203.7940 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0457 3.4977 3.4977 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.01 0.11 -0.05 -0.05 0.00 -0.05 0.05 0.00 2 7 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.01 0.00 3 1 0.01 0.14 -0.55 0.44 -0.12 0.23 0.60 0.03 -0.17 4 1 -0.16 -0.11 -0.54 -0.24 0.20 -0.27 0.26 -0.65 -0.08 5 1 0.14 -0.12 -0.54 0.40 0.63 0.00 -0.16 0.01 0.28 6 1 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 7 1 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 0.01 0.01 10 11 12 A A A Frequencies -- 1329.3648 1676.2293 1676.2512 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2278 1.7474 1.7475 IR Inten -- 113.5351 27.5520 27.5518 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 7 0.00 0.01 0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 3 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 6 1 0.01 0.18 -0.54 0.75 -0.05 0.00 0.00 -0.13 0.29 7 1 0.17 -0.15 -0.53 0.10 0.39 0.23 0.42 0.49 -0.17 8 1 -0.19 -0.12 -0.53 0.05 -0.41 -0.23 -0.35 0.54 -0.17 13 14 15 A A A Frequencies -- 2470.3716 2530.3018 2530.3089 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2159 4.2159 IR Inten -- 67.2114 231.3331 231.3240 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.10 -0.01 0.00 0.01 0.10 -0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.56 0.12 0.02 0.02 0.00 -0.05 -0.79 -0.17 4 1 -0.50 -0.24 0.16 -0.59 -0.29 0.20 -0.37 -0.16 0.12 5 1 0.46 -0.30 0.16 -0.57 0.38 -0.21 0.32 -0.19 0.11 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 3462.6439 3579.5710 3579.6102 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2446 8.2448 IR Inten -- 2.5090 27.9224 27.9227 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 -0.04 0.01 0.08 0.00 0.08 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.04 0.56 0.15 -0.05 -0.78 -0.24 0.02 0.00 0.00 7 1 0.46 -0.29 0.19 0.33 -0.19 0.15 -0.55 0.36 -0.26 8 1 -0.49 -0.23 0.19 -0.35 -0.15 0.15 -0.59 -0.29 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56480 103.13219 103.13225 X 0.00289 0.00000 1.00000 Y 0.05368 0.99856 -0.00016 Z 0.99855 -0.05368 -0.00289 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46860 17.49930 17.49929 Zero-point vibrational energy 183951.8 (Joules/Mol) 43.96553 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.56 909.62 919.90 919.98 1538.55 (Kelvin) 1538.59 1721.48 1731.97 1731.99 1912.66 2411.72 2411.75 3554.31 3640.54 3640.55 4981.97 5150.20 5150.25 Zero-point correction= 0.070064 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046567 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.380914D-21 -21.419173 -49.319469 Total V=0 0.642309D+11 10.807744 24.885751 Vib (Bot) 0.967578D-32 -32.014314 -73.715682 Vib (Bot) 1 0.728362D+00 -0.137652 -0.316957 Vib (V=0) 0.163156D+01 0.212603 0.489538 Vib (V=0) 1 0.138347D+01 0.140968 0.324592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000021580 0.000000396 0.000000544 2 7 0.000057004 0.000002733 -0.000000073 3 1 0.000040096 0.000115336 0.000001204 4 1 0.000040580 -0.000056598 -0.000100560 5 1 0.000040110 -0.000059032 0.000099017 6 1 -0.000052168 -0.000100711 -0.000001072 7 1 -0.000051989 0.000050031 -0.000083928 8 1 -0.000052053 0.000047844 0.000084867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115336 RMS 0.000059795 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. ITU= 0 Eigenvalues --- 0.00270 0.01760 0.01760 0.04247 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14024 0.19805 0.30423 0.50806 0.50807 Eigenvalues --- 0.61174 0.94706 0.94708 Angle between quadratic step and forces= 45.51 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000001 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 -1.77029 -0.00002 0.00000 0.00041 0.00041 -1.76988 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.38189 0.00006 0.00000 -0.00027 -0.00027 1.38163 Y2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.34658 0.00004 0.00000 0.00052 0.00053 -2.34605 Y3 -2.21271 0.00012 0.00000 0.00050 0.00050 -2.21221 Z3 -0.02388 0.00000 0.00000 0.00000 0.00000 -0.02388 X4 -2.34656 0.00004 0.00000 0.00052 0.00052 -2.34604 Y4 1.08568 -0.00006 0.00000 -0.00025 -0.00025 1.08543 Z4 1.92820 -0.00010 0.00000 -0.00043 -0.00043 1.92777 X5 -2.34657 0.00004 0.00000 0.00051 0.00051 -2.34605 Y5 1.12704 -0.00006 0.00000 -0.00026 -0.00026 1.12678 Z5 -1.90432 0.00010 0.00000 0.00043 0.00043 -1.90389 X6 2.07263 -0.00005 0.00000 -0.00056 -0.00055 2.07208 Y6 1.79658 -0.00010 0.00000 -0.00016 -0.00016 1.79642 Z6 0.01938 0.00000 0.00000 0.00000 0.00000 0.01939 X7 2.07266 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y7 -0.91507 0.00005 0.00000 0.00008 0.00008 -0.91499 Z7 1.54618 -0.00008 0.00000 -0.00013 -0.00013 1.54605 X8 2.07265 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y8 -0.88149 0.00005 0.00000 0.00008 0.00008 -0.88141 Z8 -1.56557 0.00008 0.00000 0.00013 0.00013 -1.56543 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.737206D-07 Optimization completed. -- Stationary point found. 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HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 14:06:04 2018.