Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2976. 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 16-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\NH3BH3\Trial\kn _bh3nh3_freq.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 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 -0.46717 0.82797 H -1.09651 0.95063 -0.00941 H -1.09651 -0.48346 -0.81856 H 1.24148 0.5753 -1.01962 H 1.24148 0.59537 1.00803 H 1.24148 -1.17066 0.01159 B 0.93659 0. 0. N -0.73112 0. 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 1 0 -1.096509 -0.467166 0.827968 2 1 0 -1.096507 0.950625 -0.009405 3 1 0 -1.096508 -0.483458 -0.818562 4 1 0 1.241478 0.575296 -1.019616 5 1 0 1.241481 0.595366 1.008028 6 1 0 1.241479 -1.170662 0.011587 7 5 0 0.936587 0.000000 0.000000 8 7 0 -0.731122 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646610 0.000000 3 H 1.646611 1.646611 0.000000 4 H 3.156973 2.574407 2.574405 0.000000 5 H 2.574411 2.574406 3.156974 2.027743 0.000000 6 H 2.574407 3.156973 2.574409 2.027745 2.027745 7 B 2.244383 2.244381 2.244382 1.209769 1.209769 8 N 1.018471 1.018471 1.018471 2.293847 2.293849 6 7 8 6 H 0.000000 7 B 1.209770 0.000000 8 N 2.293848 1.667709 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 1 0 0.840595 -0.070553 -1.180901 2 1 0 -0.338034 -1.157890 -0.806925 3 1 0 -0.739221 0.393654 -1.185198 4 1 0 -1.042995 0.059268 1.349258 5 1 0 0.902491 -0.512393 1.354555 6 1 0 0.408452 1.398282 0.888724 7 5 0 0.067381 0.237679 0.903418 8 7 0 -0.052599 -0.185538 -0.705229 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940148 17.5068396 17.5068364 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 40.4427233380 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= 8.40D-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=2589507. 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) = -83.2246891618 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 1.83D+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 1.17D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.34D-04 7.87D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.71D-07 3.07D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.45D-10 5.84D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.82D-13 9.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 125 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418944 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418943 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 8 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 7 8 1 H -0.017553 0.338531 2 H -0.017553 0.338531 3 H -0.017553 0.338531 4 H 0.417381 -0.027570 5 H 0.417381 -0.027570 6 H 0.417381 -0.027570 7 B 3.582082 0.182974 8 N 0.182974 6.475572 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 B 0.035463 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315388 8 N 0.315388 APT charges: 1 1 H 0.180649 2 H 0.180648 3 H 0.180651 4 H -0.235336 5 H -0.235328 6 H -0.235333 7 B 0.527383 8 N -0.363335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178614 8 N 0.178614 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4003 Y= -1.4122 Z= -5.3676 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5763 YY= -15.6080 ZZ= -16.0712 XY= -0.0098 XZ= -0.0371 YZ= -0.1309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1755 YY= 0.1438 ZZ= -0.3193 XY= -0.0098 XZ= -0.0371 YZ= -0.1309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5815 YYY= -6.9840 ZZZ= -18.1033 XYY= -1.6892 XXY= -1.0379 XXZ= -8.1425 XZZ= -0.2183 YZZ= -0.7581 YYZ= -7.1267 XYZ= 0.3273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8252 YYYY= -38.4995 ZZZZ= -101.7028 XXXY= -0.9151 XXXZ= -3.0323 YYYX= -0.2046 YYYZ= -8.5626 ZZZX= -2.4632 ZZZY= -8.7057 XXYY= -12.4415 XXZZ= -22.3974 YYZZ= -23.7263 XXYZ= -3.4103 YYXZ= -0.3669 ZZXY= -0.4226 N-N= 4.044272333797D+01 E-N=-2.729731789215D+02 KE= 8.236808763419D+01 Exact polarizability: 24.096 -0.021 24.027 -0.080 -0.283 23.025 Approx polarizability: 31.207 -0.089 30.917 -0.340 -1.200 26.673 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 --- -3.5001 -0.0010 -0.0007 0.0008 2.1901 7.0672 Low frequencies --- 263.3572 632.9821 638.4587 Diagonal vibrational polarizability: 2.5584062 2.7051688 4.8507195 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 -- 263.3572 632.9821 638.4587 Red. masses -- 1.0078 5.0014 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0061 3.5484 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.42 -0.10 -0.03 -0.09 -0.35 0.08 -0.17 0.13 2 1 0.43 -0.13 0.00 -0.02 -0.09 -0.35 0.12 -0.05 0.48 3 1 -0.32 -0.30 0.10 -0.02 -0.09 -0.35 0.02 -0.30 -0.49 4 1 -0.09 0.34 -0.08 -0.01 0.07 0.28 0.06 -0.12 0.10 5 1 -0.26 -0.24 0.08 0.04 0.05 0.28 0.00 -0.22 -0.38 6 1 0.35 -0.10 0.00 0.03 0.10 0.27 0.09 -0.01 0.37 7 5 0.00 0.00 0.00 0.03 0.12 0.46 -0.01 0.03 -0.01 8 7 0.00 0.00 0.00 -0.03 -0.09 -0.35 -0.02 0.04 -0.01 4 5 6 A A A Frequencies -- 638.5489 1069.1629 1069.2205 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8990 IR Inten -- 3.5469 40.5107 40.5144 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.21 0.53 0.08 -0.04 0.24 0.07 0.17 0.35 2 1 0.16 -0.04 -0.38 0.11 -0.01 0.22 0.05 -0.06 -0.39 3 1 0.17 0.03 -0.25 0.02 -0.16 -0.42 0.09 0.09 -0.03 4 1 0.13 0.16 0.42 -0.08 0.05 -0.34 -0.05 -0.23 -0.50 5 1 0.12 0.02 -0.19 0.02 0.19 0.60 -0.12 -0.11 0.03 6 1 0.11 -0.04 -0.29 -0.16 -0.02 -0.30 -0.05 0.13 0.54 7 5 -0.03 -0.01 0.00 0.09 -0.09 0.02 0.10 0.09 -0.03 8 7 -0.04 -0.02 0.01 -0.07 0.07 -0.01 -0.07 -0.07 0.02 7 8 9 A A A Frequencies -- 1196.2542 1203.5251 1203.5609 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9655 0.9053 0.9053 IR Inten -- 108.9710 3.4665 3.4690 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.01 2 1 0.00 -0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 4 1 0.21 0.17 0.50 -0.22 0.29 -0.31 -0.07 0.65 -0.01 5 1 -0.08 0.26 0.50 0.54 0.49 -0.18 0.05 -0.18 -0.25 6 1 -0.01 -0.02 0.57 0.32 -0.14 0.27 -0.65 0.16 0.14 7 5 -0.01 -0.03 -0.11 -0.05 -0.05 0.02 0.05 -0.05 0.01 8 7 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.8780 1676.0472 1676.0539 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2269 1.7470 1.7470 IR Inten -- 113.6124 27.5633 27.5661 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.18 0.49 -0.11 -0.28 -0.21 -0.22 0.66 -0.23 2 1 -0.02 -0.06 0.57 0.69 -0.22 0.09 -0.21 -0.01 0.30 3 1 -0.11 0.29 0.49 0.32 0.48 0.06 0.43 0.22 -0.30 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 -0.01 -0.03 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.02 13 14 15 A A A Frequencies -- 2471.9881 2532.0835 2532.0889 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2084 231.2514 231.2454 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 4 1 0.53 0.08 -0.22 0.68 0.10 -0.28 0.29 0.06 -0.13 5 1 -0.40 0.36 -0.22 0.05 -0.07 0.04 0.56 -0.49 0.31 6 1 -0.16 -0.55 0.00 0.18 0.63 0.00 -0.15 -0.46 0.00 7 5 0.00 0.01 0.04 -0.08 -0.06 0.02 -0.06 0.08 -0.02 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.0909 3581.1174 3581.1380 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2518 8.2519 IR Inten -- 2.5105 27.9540 27.9537 Atom AN X Y Z X Y Z X Y Z 1 1 -0.52 -0.07 0.24 0.49 0.05 -0.25 0.52 0.08 -0.28 2 1 0.16 0.55 0.03 0.22 0.76 0.07 -0.07 -0.17 -0.02 3 1 0.39 -0.34 0.25 -0.17 0.13 -0.11 0.52 -0.45 0.36 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 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 -0.01 -0.04 -0.04 -0.07 0.02 -0.07 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55630 103.08778 103.08780 X 0.07194 0.00000 0.99741 Y 0.25377 0.96709 -0.01830 Z 0.96458 -0.25443 -0.06958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49401 17.50684 17.50684 Zero-point vibrational energy 183977.0 (Joules/Mol) 43.97156 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.91 910.72 918.60 918.73 1538.29 (Kelvin) 1538.37 1721.14 1731.60 1731.65 1911.96 2411.46 2411.46 3556.64 3643.10 3643.11 4984.05 5152.42 5152.45 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378706D-21 -21.421697 -49.325281 Total V=0 0.645125D+11 10.809644 24.890125 Vib (Bot) 0.962552D-32 -32.016576 -73.720890 Vib (Bot) 1 0.736298D+00 -0.132947 -0.306121 Vib (V=0) 0.163970D+01 0.214766 0.494516 Vib (V=0) 1 0.139002D+01 0.143021 0.329318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578276D+04 3.762135 8.662636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001960 -0.000000428 0.000001020 2 1 0.000001562 0.000000836 -0.000000275 3 1 0.000001731 -0.000000199 -0.000000735 4 1 0.000000304 0.000000241 -0.000000680 5 1 0.000000015 -0.000000015 0.000000229 6 1 0.000000131 0.000000012 -0.000000019 7 5 -0.000001648 -0.000000465 0.000000074 8 7 -0.000004056 0.000000019 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004056 RMS 0.000001156 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 --- 0.00265 0.01755 0.01756 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12356 0.14021 Eigenvalues --- 0.14022 0.19817 0.30464 0.50868 0.50869 Eigenvalues --- 0.61220 0.94784 0.94785 Angle between quadratic step and forces= 53.16 degrees. Linear search not attempted -- first point. TrRot= -0.000004 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 -2.07210 0.00000 0.00000 0.00003 0.00003 -2.07207 Y1 -0.88282 0.00000 0.00000 0.00001 0.00001 -0.88281 Z1 1.56463 0.00000 0.00000 0.00002 0.00002 1.56465 X2 -2.07210 0.00000 0.00000 0.00002 0.00002 -2.07208 Y2 1.79642 0.00000 0.00000 0.00001 0.00001 1.79643 Z2 -0.01777 0.00000 0.00000 -0.00002 -0.00002 -0.01779 X3 -2.07210 0.00000 0.00000 0.00002 0.00002 -2.07208 Y3 -0.91360 0.00000 0.00000 -0.00002 -0.00002 -0.91362 Z3 -1.54686 0.00000 0.00000 0.00000 0.00000 -1.54686 X4 2.34605 0.00000 0.00000 0.00000 -0.00001 2.34605 Y4 1.08715 0.00000 0.00000 0.00001 0.00001 1.08716 Z4 -1.92680 0.00000 0.00000 0.00000 0.00000 -1.92679 X5 2.34606 0.00000 0.00000 -0.00001 -0.00002 2.34604 Y5 1.12508 0.00000 0.00000 -0.00001 -0.00001 1.12506 Z5 1.90490 0.00000 0.00000 0.00001 0.00001 1.90491 X6 2.34606 0.00000 0.00000 -0.00001 -0.00001 2.34604 Y6 -2.21223 0.00000 0.00000 0.00000 0.00000 -2.21223 Z6 0.02190 0.00000 0.00000 -0.00001 -0.00001 0.02188 X7 1.76989 0.00000 0.00000 -0.00001 -0.00002 1.76988 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.38162 0.00000 0.00000 -0.00001 -0.00001 -1.38163 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.074175D-10 Optimization completed. -- Stationary point found. 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 13:49:52 2014.