Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2872. 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 03-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_NH3BH3_freq4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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; ---------------- frequency NH3BH3 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.09649 -0.37977 -0.87153 H 1.09649 0.94465 0.10688 H 1.09649 -0.56489 0.76465 H -1.24148 0.46767 1.07325 H -1.24148 0.69563 -0.94164 H -1.24148 -1.1633 -0.13162 B -0.93659 0. 0. N 0.73113 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 1.096492 -0.379766 -0.871531 2 1 0 1.096491 0.944651 0.106880 3 1 0 1.096490 -0.564885 0.764653 4 1 0 -1.241481 0.467666 1.073250 5 1 0 -1.241481 0.695630 -0.941636 6 1 0 -1.241479 -1.163296 -0.131615 7 5 0 -0.936587 0.000000 0.000000 8 7 0 0.731129 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646623 0.000000 3 H 1.646623 1.646622 0.000000 4 H 3.156966 2.574393 2.574394 0.000000 5 H 2.574395 2.574395 3.156965 2.027741 0.000000 6 H 2.574394 3.156964 2.574391 2.027742 2.027743 7 B 2.244370 2.244370 2.244369 1.209767 1.209768 8 N 1.018469 1.018469 1.018468 2.293854 2.293855 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293853 1.667716 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 0.820696 0.324053 -1.152185 2 1 0 0.147183 -1.151871 -0.870409 3 1 0 -0.815659 0.144723 -1.191569 4 1 0 -1.005614 -0.421650 1.312556 5 1 0 1.009482 -0.200813 1.361057 6 1 0 -0.176217 1.395884 0.965560 7 5 0 -0.043341 0.194492 0.915145 8 7 0 0.033833 -0.151827 -0.714390 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936999 17.5068060 17.5068042 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 40.4427143276 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246891119 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -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 1.85D+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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 6.89D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.73D-07 3.36D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 4.89D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 8.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.53D-16 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 -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 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 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 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 0.418938 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418938 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418938 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766685 -0.020035 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 8 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017553 0.338533 2 H -0.017553 0.338533 3 H -0.017553 0.338533 4 H 0.417381 -0.027571 5 H 0.417381 -0.027571 6 H 0.417381 -0.027571 7 B 3.582088 0.182974 8 N 0.182974 6.475570 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 B 0.035455 8 N -0.591431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315392 8 N 0.315392 APT charges: 1 1 H 0.180657 2 H 0.180656 3 H 0.180658 4 H -0.235332 5 H -0.235333 6 H -0.235333 7 B 0.527385 8 N -0.363358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178613 8 N 0.178613 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2575 Y= -1.1556 Z= -5.4372 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5746 YY= -15.5966 ZZ= -16.0844 XY= 0.0051 XZ= 0.0242 YZ= -0.1086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1772 YY= 0.1553 ZZ= -0.3325 XY= 0.0051 XZ= 0.0242 YZ= -0.1086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6481 YYY= -6.4039 ZZZ= -18.2121 XYY= 0.8488 XXY= -0.2037 XXZ= -8.2447 XZZ= 0.1041 YZZ= -0.5770 YYZ= -7.3485 XYZ= -0.0890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4833 YYYY= -36.8359 ZZZZ= -103.4330 XXXY= 0.4981 XXXZ= 1.8457 YYYX= 0.1674 YYYZ= -6.7776 ZZZX= 1.6472 ZZZY= -7.2335 XXYY= -12.2552 XXZZ= -22.6692 YYZZ= -23.7786 XXYZ= -3.1300 YYXZ= 0.3267 ZZXY= 0.1463 N-N= 4.044271432759D+01 E-N=-2.729731684404D+02 KE= 8.236809263329D+01 Exact polarizability: 24.099 0.011 24.052 0.052 -0.235 22.996 Approx polarizability: 31.222 0.047 31.021 0.222 -0.994 26.554 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 --- -2.3896 -0.0014 0.0006 0.0011 0.6433 5.2753 Low frequencies --- 263.4745 632.9579 638.4357 Diagonal vibrational polarizability: 2.5509498 2.6525070 4.9120047 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 -- 263.4745 632.9579 638.4357 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0135 3.5466 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.35 0.09 0.01 -0.08 -0.35 0.08 -0.23 -0.13 2 1 -0.45 -0.05 -0.01 0.02 -0.07 -0.35 0.04 -0.04 0.60 3 1 0.18 0.40 -0.08 0.02 -0.08 -0.35 0.06 -0.27 -0.34 4 1 0.21 -0.29 0.07 -0.04 0.04 0.28 0.07 -0.16 -0.10 5 1 0.15 0.33 -0.06 0.02 0.05 0.28 0.03 -0.19 -0.27 6 1 -0.36 -0.04 -0.01 -0.02 0.09 0.27 0.02 -0.01 0.46 7 5 0.00 0.00 0.00 -0.02 0.10 0.47 -0.01 0.03 -0.01 8 7 0.00 0.00 0.00 0.02 -0.08 -0.35 -0.01 0.04 -0.01 4 5 6 A A A Frequencies -- 638.4762 1069.1629 1069.1675 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5467 40.5062 40.5106 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.16 0.54 0.06 -0.14 -0.11 -0.06 -0.10 -0.42 2 1 0.21 0.03 -0.13 0.01 0.03 0.44 -0.13 -0.01 0.09 3 1 0.20 -0.01 -0.43 0.02 -0.17 -0.27 -0.10 0.01 0.33 4 1 0.09 0.11 0.43 -0.09 0.17 0.16 0.03 0.11 0.59 5 1 0.13 -0.01 -0.34 0.01 0.21 0.39 0.09 -0.01 -0.47 6 1 0.15 0.02 -0.10 -0.01 -0.09 -0.61 0.17 0.00 -0.13 7 5 -0.03 -0.01 0.00 0.04 -0.13 0.03 -0.13 -0.04 0.00 8 7 -0.04 -0.01 0.00 -0.03 0.10 -0.02 0.10 0.03 0.00 7 8 9 A A A Frequencies -- 1196.1831 1203.5648 1203.5687 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9607 3.4696 3.4676 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 0.01 0.02 2 1 0.00 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 3 1 0.00 0.00 0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 4 1 -0.12 -0.21 -0.52 -0.45 0.58 -0.17 -0.05 -0.19 -0.25 5 1 0.18 -0.18 -0.51 0.29 0.30 -0.29 0.17 0.61 0.05 6 1 0.01 0.06 -0.57 -0.31 -0.10 0.27 0.68 0.05 0.14 7 5 -0.01 0.02 0.11 0.04 -0.06 0.01 -0.06 -0.04 0.00 8 7 0.00 0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1328.7856 1676.0380 1676.0460 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6371 27.5667 27.5658 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.23 0.50 -0.31 0.16 -0.30 -0.33 0.58 0.01 2 1 0.00 -0.10 0.57 0.38 -0.03 0.28 -0.64 -0.11 0.14 3 1 -0.22 0.19 0.49 0.31 0.67 -0.13 0.15 -0.11 -0.26 4 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 5 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 7 0.01 -0.02 -0.11 -0.02 -0.05 0.01 0.05 -0.02 0.01 13 14 15 A A A Frequencies -- 2471.9872 2532.0815 2532.0927 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2039 231.2494 231.2549 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 4 1 0.46 0.29 -0.19 0.06 0.05 -0.03 0.64 0.41 -0.27 5 1 -0.50 0.19 -0.22 0.65 -0.23 0.28 0.28 -0.12 0.13 6 1 0.06 -0.57 -0.03 0.06 -0.65 -0.04 -0.06 0.47 0.03 7 5 0.00 0.01 0.04 -0.07 0.08 -0.02 -0.08 -0.07 0.01 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 -- 3464.0982 3581.1486 3581.1590 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2520 IR Inten -- 2.5118 27.9582 27.9595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 -0.28 0.22 0.08 0.07 -0.05 0.63 0.38 -0.34 2 1 -0.06 0.57 0.06 0.06 -0.63 -0.09 -0.07 0.49 0.07 3 1 0.49 -0.18 0.24 0.63 -0.22 0.35 0.25 -0.10 0.14 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 0.01 0.00 0.00 0.00 0.00 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 -0.06 0.06 -0.01 -0.06 -0.06 0.01 ------------------- - 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 -- 24.55641 103.08798 103.08799 X -0.04628 0.00000 0.99893 Y 0.20766 0.97815 0.00962 Z 0.97711 -0.20788 0.04526 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52714 0.84019 0.84019 Rotational constants (GHZ): 73.49370 17.50681 17.50680 Zero-point vibrational energy 183976.3 (Joules/Mol) 43.97138 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.08 910.68 918.57 918.62 1538.29 (Kelvin) 1538.29 1721.04 1731.66 1731.66 1911.82 2411.44 2411.45 3556.63 3643.10 3643.11 4984.06 5152.47 5152.48 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 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= -83.149828 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 0.378753D-21 -21.421644 -49.325157 Total V=0 0.645005D+11 10.809563 24.889940 Vib (Bot) 0.962668D-32 -32.016524 -73.720770 Vib (Bot) 1 0.735927D+00 -0.133165 -0.306624 Vib (V=0) 0.163939D+01 0.214683 0.494326 Vib (V=0) 1 0.138971D+01 0.142925 0.329097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578278D+04 3.762137 8.662640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000886 -0.000000195 -0.000000201 2 1 0.000001387 0.000000403 0.000000118 3 1 0.000001034 -0.000000664 0.000000417 4 1 0.000000054 0.000000415 0.000000977 5 1 0.000000226 0.000000524 -0.000000500 6 1 -0.000000543 -0.000000777 -0.000000044 7 5 0.000002117 -0.000000075 -0.000000278 8 7 -0.000005161 0.000000370 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005161 RMS 0.000001272 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 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14022 0.19816 0.30462 0.50869 0.50869 Eigenvalues --- 0.61217 0.94786 0.94787 Angle between quadratic step and forces= 62.69 degrees. Linear search not attempted -- first point. TrRot= -0.000002 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 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 Y1 -0.71765 0.00000 0.00000 0.00001 0.00002 -0.71764 Z1 -1.64695 0.00000 0.00000 0.00000 0.00000 -1.64696 X2 2.07207 0.00000 0.00000 0.00001 0.00000 2.07207 Y2 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 Z2 0.20197 0.00000 0.00000 0.00001 0.00001 0.20199 X3 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 Y3 -1.06748 0.00000 0.00000 -0.00001 -0.00001 -1.06749 Z3 1.44498 0.00000 0.00000 -0.00001 -0.00001 1.44497 X4 -2.34606 0.00000 0.00000 0.00000 0.00000 -2.34606 Y4 0.88376 0.00000 0.00000 0.00001 0.00001 0.88377 Z4 2.02815 0.00000 0.00000 0.00000 0.00000 2.02815 X5 -2.34606 0.00000 0.00000 0.00001 0.00000 -2.34605 Y5 1.31455 0.00000 0.00000 -0.00001 -0.00001 1.31454 Z5 -1.77943 0.00000 0.00000 -0.00001 -0.00001 -1.77944 X6 -2.34606 0.00000 0.00000 0.00000 0.00000 -2.34606 Y6 -2.19831 0.00000 0.00000 -0.00001 -0.00001 -2.19832 Z6 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24870 X7 -1.76989 0.00000 0.00000 0.00001 0.00000 -1.76989 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 1.38163 -0.00001 0.00000 -0.00001 -0.00002 1.38162 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 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.398648D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 03 14:32:00 2015.