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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\yudanchen_borazine_freq.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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; ------------------ Borazine frequency ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.42557 1.05715 0.00002 H -1.94597 -1.43733 0.00003 H 0.29726 -2.62904 0.00011 H 2.21777 -0.96663 0.00002 H 2.12826 1.57209 -0.00005 H -0.27181 2.4038 0.00002 B 1.16717 0.86205 -0.00002 B 0.16301 -1.44167 0.00003 B -1.33017 0.57971 0. N 1.29217 -0.56313 -0.00001 N -0.15838 1.40047 0.00003 N -1.13379 -0.8374 -0.00005 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 -2.425572 1.057146 0.000021 2 1 0 -1.945969 -1.437334 0.000025 3 1 0 0.297255 -2.629035 0.000109 4 1 0 2.217765 -0.966632 0.000023 5 1 0 2.128264 1.572090 -0.000053 6 1 0 -0.271809 2.403802 0.000021 7 5 0 1.167166 0.862047 -0.000015 8 5 0 0.163006 -1.441670 0.000026 9 5 0 -1.330169 0.579711 0.000004 10 7 0 1.292172 -0.563130 -0.000013 11 7 0 -0.158379 1.400465 0.000028 12 7 0 -1.133786 -0.837403 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065200 4.190256 2.540067 0.000000 5 H 4.582858 5.065176 4.582799 2.540299 0.000000 6 H 2.540114 4.190124 5.064907 4.190203 2.540097 7 B 3.598031 3.870241 3.597832 2.108987 1.194935 8 B 3.597891 2.108979 1.194930 2.108956 3.597914 9 B 1.194928 2.108952 3.597855 3.870273 3.597996 10 N 4.055480 3.354071 2.292994 1.009721 2.293080 11 N 2.293040 3.353890 4.055178 3.353984 2.293075 12 N 2.293039 1.009732 2.292994 3.354041 4.055444 6 7 8 9 10 6 H 0.000000 7 B 2.108947 0.000000 8 B 3.869977 2.513056 0.000000 9 B 2.108894 2.513244 2.513076 0.000000 10 N 3.353911 1.430649 1.430681 2.860552 0.000000 11 N 1.009728 1.430721 2.860248 1.430639 2.441271 12 N 3.353866 2.860509 1.430667 1.430657 2.441413 11 12 11 N 0.000000 12 N 2.441203 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 2.425913 -1.056363 0.000021 2 1 0 1.945505 1.437962 0.000025 3 1 0 -0.298103 2.628939 0.000109 4 1 0 -2.218077 0.965916 0.000023 5 1 0 -2.127757 -1.572777 -0.000053 6 1 0 0.272585 -2.403714 0.000021 7 5 0 -1.166888 -0.862424 -0.000015 8 5 0 -0.163471 1.441617 0.000026 9 5 0 1.330356 -0.579282 0.000004 10 7 0 -1.292354 0.562713 -0.000013 11 7 0 0.158831 -1.400414 0.000028 12 7 0 1.133516 0.837769 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688811 5.2680032 2.6342211 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435989470 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587205 A.U. after 12 cycles Convg = 0.6564D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 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=27181057. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.41D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.76D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.87D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.45D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.88D-14 3.90D-08. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71122 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455282 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779602 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779584 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 8 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 9 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 10 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 11 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 12 N -0.037319 0.356190 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002906 0.383128 -0.000062 -0.037317 -0.037319 2 H 0.000833 -0.030038 -0.030043 0.002241 0.002242 0.356190 3 H 0.002907 0.383126 0.002908 -0.037335 -0.000062 -0.037330 4 H -0.030033 -0.030044 0.000833 0.356187 0.002241 0.002240 5 H 0.383111 0.002907 0.002908 -0.037334 -0.037330 -0.000062 6 H -0.030033 0.000834 -0.030043 0.002242 0.356183 0.002242 7 B 3.477536 -0.009063 -0.009058 0.460142 0.460171 -0.017042 8 B -0.009063 3.477632 -0.009048 0.460174 -0.017054 0.460202 9 B -0.009058 -0.009048 3.477691 -0.017055 0.460213 0.460180 10 N 0.460142 0.460174 -0.017055 6.335192 -0.026604 -0.026597 11 N 0.460171 -0.017054 0.460213 -0.026604 6.335124 -0.026639 12 N -0.017042 0.460202 0.460180 -0.026597 -0.026639 6.335032 Mulliken atomic charges: 1 1 H -0.086723 2 H 0.250389 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307621 8 B 0.307465 9 B 0.307385 10 N -0.471190 11 N -0.471170 12 N -0.471099 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220911 8 B 0.220728 9 B 0.220662 10 N -0.220807 11 N -0.220784 12 N -0.220709 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.206370 2 H 0.188887 3 H -0.206397 4 H 0.188864 5 H -0.206415 6 H 0.188897 7 B 0.837859 8 B 0.837976 9 B 0.838096 10 N -0.820412 11 N -0.820509 12 N -0.820475 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B 0.631444 8 B 0.631579 9 B 0.631726 10 N -0.631548 11 N -0.631612 12 N -0.631588 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1918 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7825 YYY= -13.5728 ZZZ= 0.0000 XYY= 4.7816 XXY= 13.5743 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8845 YYYY= -303.8600 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= -0.0005 YYYX= 0.0012 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.977435989470D+02 E-N=-9.594896331666D+02 KE= 2.403797634052D+02 Exact polarizability: 62.448 0.001 62.444 0.000 0.000 27.641 Approx polarizability: 84.829 0.001 84.822 0.000 0.000 40.289 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 --- -17.2356 -10.7561 -6.7538 -0.0009 0.0004 0.0006 Low frequencies --- 288.8544 289.6660 404.1667 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 -- 288.8541 289.6659 404.1664 Red. masses -- 2.9273 2.9246 1.9257 Frc consts -- 0.1439 0.1446 0.1853 IR Inten -- 0.0000 0.0000 23.5570 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.68 0.00 0.00 -0.13 0.00 0.00 0.53 2 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.16 3 1 0.00 0.00 -0.23 0.00 0.00 0.66 0.00 0.00 0.53 4 1 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 0.16 5 1 0.00 0.00 -0.45 0.00 0.00 -0.53 0.00 0.00 0.53 6 1 0.00 0.00 -0.09 0.00 0.00 0.25 0.00 0.00 0.16 7 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.10 8 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.10 10 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.13 11 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 -0.13 12 7 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0268 525.1376 710.1186 Red. masses -- 6.4513 6.4512 1.1571 Frc consts -- 1.0478 1.0482 0.3438 IR Inten -- 0.6316 0.6353 0.0237 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.17 0.00 -0.27 0.21 0.00 0.00 0.00 0.08 2 1 -0.27 -0.24 0.00 0.16 -0.10 0.00 0.00 0.00 0.81 3 1 0.17 0.25 0.00 -0.19 0.25 0.00 0.00 0.00 0.06 4 1 -0.18 -0.11 0.00 0.29 -0.19 0.00 0.00 0.00 -0.46 5 1 0.26 0.24 0.00 -0.20 0.16 0.00 0.00 0.00 -0.13 6 1 -0.11 -0.25 0.00 0.15 -0.26 0.00 0.00 0.00 -0.32 7 5 0.30 0.19 0.00 0.03 -0.14 0.00 0.00 0.00 0.05 8 5 -0.13 0.22 0.00 0.05 0.28 0.00 0.00 0.00 -0.02 9 5 0.06 -0.16 0.00 -0.33 0.09 0.00 0.00 0.00 -0.03 10 7 -0.05 0.20 0.00 0.34 -0.08 0.00 0.00 0.00 0.04 11 7 0.16 -0.22 0.00 -0.08 -0.29 0.00 0.00 0.00 0.03 12 7 -0.31 -0.19 0.00 -0.05 0.18 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 710.7223 732.5933 864.4185 Red. masses -- 1.1572 1.2622 7.4064 Frc consts -- 0.3444 0.3991 3.2606 IR Inten -- 0.0005 59.8106 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.11 0.00 0.00 0.08 -0.02 0.01 0.00 2 1 0.00 0.00 -0.08 0.00 0.00 0.55 -0.33 -0.24 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 -0.65 0.00 0.00 0.57 0.38 -0.16 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 0.73 0.00 0.00 0.57 -0.05 0.41 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 0.06 0.00 0.00 0.02 0.37 -0.16 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.05 0.40 0.00 12 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.33 -0.24 0.00 10 11 12 A A A Frequencies -- 927.3439 927.6222 936.8609 Red. masses -- 1.4796 1.4800 1.4552 Frc consts -- 0.7497 0.7503 0.7525 IR Inten -- 0.0416 0.0567 236.1545 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.78 0.00 0.00 -0.11 0.00 0.00 0.48 2 1 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.27 3 1 0.00 0.00 -0.47 0.00 0.00 -0.62 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.28 5 1 0.00 0.00 -0.29 0.00 0.00 0.71 0.00 0.00 0.51 6 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.28 7 5 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.10 8 5 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.10 9 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 11 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.2587 944.5022 944.9103 Red. masses -- 1.6670 1.6483 5.4668 Frc consts -- 0.8757 0.8663 2.8759 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.29 0.00 0.16 0.58 0.00 0.33 -0.18 0.00 2 1 -0.19 0.26 0.00 -0.07 -0.07 0.00 0.05 -0.06 0.00 3 1 -0.31 -0.13 0.00 0.63 0.00 0.00 0.08 0.44 0.00 4 1 0.14 0.13 0.00 0.06 0.27 0.00 -0.04 0.00 0.00 5 1 -0.44 0.54 0.00 -0.09 -0.09 0.00 -0.24 -0.38 0.00 6 1 -0.14 -0.10 0.00 0.29 -0.01 0.00 0.06 0.01 0.00 7 5 -0.09 0.07 0.00 -0.10 -0.08 0.00 -0.30 -0.26 0.00 8 5 -0.04 -0.09 0.00 0.10 -0.06 0.00 -0.03 0.41 0.00 9 5 0.15 0.00 0.00 -0.04 0.12 0.00 0.32 -0.15 0.00 10 7 0.08 -0.01 0.00 -0.03 0.06 0.00 -0.01 0.00 0.00 11 7 -0.01 -0.08 0.00 0.05 -0.04 0.00 0.01 0.02 0.00 12 7 -0.03 0.04 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 1051.8291 1080.6337 1080.6863 Red. masses -- 1.0306 1.2600 1.2604 Frc consts -- 0.6718 0.8669 0.8673 IR Inten -- 0.0000 0.1941 0.2000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.45 0.00 0.01 -0.12 0.00 -0.21 -0.46 0.00 2 1 -0.18 0.24 0.00 -0.34 0.48 0.00 -0.14 0.13 0.00 3 1 0.49 0.06 0.00 0.39 0.01 0.00 -0.34 -0.08 0.00 4 1 -0.12 -0.27 0.00 0.08 0.10 0.00 0.23 0.56 0.00 5 1 -0.29 0.39 0.00 0.31 -0.39 0.00 0.06 -0.16 0.00 6 1 0.30 0.03 0.00 -0.46 -0.08 0.00 0.41 0.02 0.00 7 5 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.04 -0.04 0.00 8 5 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.04 0.00 9 5 0.00 0.01 0.00 0.05 -0.03 0.00 -0.02 -0.02 0.00 10 7 -0.01 -0.02 0.00 0.04 0.00 0.00 0.03 0.09 0.00 11 7 0.02 0.00 0.00 -0.07 -0.03 0.00 0.07 -0.02 0.00 12 7 -0.01 0.02 0.00 -0.04 0.08 0.00 -0.05 0.00 0.00 19 20 21 A A A Frequencies -- 1245.1252 1314.1753 1399.9154 Red. masses -- 4.3302 1.4695 1.9480 Frc consts -- 3.9553 1.4953 2.2493 IR Inten -- 0.0001 0.0001 11.0702 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.26 0.00 0.10 0.22 0.00 -0.04 -0.29 0.00 2 1 0.23 -0.31 0.00 -0.30 0.41 0.00 0.35 -0.49 0.00 3 1 0.28 0.03 0.00 -0.24 -0.03 0.00 0.19 -0.08 0.00 4 1 0.15 0.35 0.00 -0.20 -0.47 0.00 -0.08 -0.37 0.00 5 1 -0.17 0.23 0.00 0.14 -0.20 0.00 0.26 -0.38 0.00 6 1 -0.38 -0.04 0.00 0.51 0.06 0.00 0.24 -0.06 0.00 7 5 0.17 -0.23 0.00 0.01 -0.01 0.00 -0.13 0.16 0.00 8 5 -0.29 -0.03 0.00 -0.01 0.00 0.00 -0.07 -0.08 0.00 9 5 0.11 0.26 0.00 0.01 0.01 0.00 0.10 0.09 0.00 10 7 0.06 0.13 0.00 0.04 0.10 0.00 0.08 0.02 0.00 11 7 -0.15 -0.02 0.00 -0.11 -0.01 0.00 -0.02 -0.08 0.00 12 7 0.09 -0.12 0.00 0.06 -0.09 0.00 -0.05 0.05 0.00 22 23 24 A A A Frequencies -- 1400.2306 1491.9982 1492.2756 Red. masses -- 1.9487 4.2204 4.2250 Frc consts -- 2.2511 5.5353 5.5433 IR Inten -- 11.1448 493.7918 493.7210 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.31 0.00 0.18 -0.08 0.00 -0.10 -0.23 0.00 2 1 -0.12 0.01 0.00 0.28 -0.45 0.00 -0.24 0.20 0.00 3 1 -0.42 -0.09 0.00 -0.20 -0.12 0.00 -0.14 0.16 0.00 4 1 -0.24 -0.42 0.00 -0.08 0.04 0.00 0.24 0.56 0.00 5 1 -0.12 -0.01 0.00 -0.05 0.23 0.00 0.21 0.00 0.00 6 1 -0.56 -0.10 0.00 0.52 0.10 0.00 0.31 -0.04 0.00 7 5 -0.04 -0.07 0.00 0.20 -0.13 0.00 0.04 0.19 0.00 8 5 0.19 -0.01 0.00 0.24 -0.06 0.00 0.11 0.16 0.00 9 5 0.02 0.17 0.00 0.16 -0.07 0.00 0.11 0.24 0.00 10 7 -0.02 0.07 0.00 -0.09 0.04 0.00 -0.11 -0.26 0.00 11 7 0.07 -0.02 0.00 -0.25 0.02 0.00 -0.13 -0.10 0.00 12 7 -0.06 -0.06 0.00 -0.18 0.17 0.00 0.02 -0.16 0.00 25 26 27 A A A Frequencies -- 2640.8811 2641.1452 2650.9339 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5147 4.5156 4.5584 IR Inten -- 283.4830 283.5537 0.0909 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.15 0.00 -0.66 0.29 0.00 0.53 -0.23 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 -0.05 0.43 0.00 -0.08 0.68 0.00 -0.07 0.58 0.00 4 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.66 0.49 0.00 -0.03 -0.03 0.00 -0.45 -0.33 0.00 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 8 5 0.01 -0.04 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 9 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.5337 3643.2247 3643.5817 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4131 8.4156 8.4173 IR Inten -- 0.5485 39.7040 39.1950 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.38 -0.28 0.00 0.04 0.03 0.00 0.70 0.52 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.56 -0.24 0.00 -0.64 0.28 0.00 0.34 -0.15 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.63 0.00 -0.08 0.70 0.00 -0.04 0.30 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 11 7 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 12 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -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 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52836 342.58544 685.11380 X 1.00000 -0.00144 0.00000 Y 0.00144 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25282 0.12642 Rotational constants (GHZ): 5.26888 5.26800 2.63422 Zero-point vibrational energy 245798.9 (Joules/Mol) 58.74735 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.60 416.76 581.50 755.40 755.55 (Kelvin) 1021.70 1022.57 1054.04 1243.70 1334.24 1334.64 1347.93 1358.58 1358.93 1359.51 1513.35 1554.79 1554.86 1791.46 1890.80 2014.16 2014.62 2146.65 2147.05 3799.63 3800.01 3814.10 5239.35 5241.78 5242.29 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590967 Sum of electronic and thermal Energies= -242.585756 Sum of electronic and thermal Enthalpies= -242.584812 Sum of electronic and thermal Free Energies= -242.619094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.446 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.484 7.172 Vibration 1 0.685 1.694 1.481 Vibration 2 0.686 1.693 1.476 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.750660D-30 -30.124557 -69.364356 Total V=0 0.865965D+13 12.937500 29.789696 Vib (Bot) 0.257706D-42 -42.588876 -98.064511 Vib (Bot) 1 0.662454D+00 -0.178844 -0.411804 Vib (Bot) 2 0.660306D+00 -0.180255 -0.415052 Vib (Bot) 3 0.439649D+00 -0.356894 -0.821780 Vib (Bot) 4 0.306020D+00 -0.514250 -1.184105 Vib (Bot) 5 0.305924D+00 -0.514386 -1.184419 Vib (V=0) 0.297291D+01 0.473181 1.089540 Vib (V=0) 1 0.132997D+01 0.123841 0.285154 Vib (V=0) 2 0.132825D+01 0.123281 0.283865 Vib (V=0) 3 0.116580D+01 0.066624 0.153408 Vib (V=0) 4 0.108622D+01 0.035916 0.082699 Vib (V=0) 5 0.108617D+01 0.035896 0.082653 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101499D+06 5.006460 11.527801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000083487 0.000039059 0.000000134 2 1 0.000024766 0.000010468 -0.000002071 3 1 0.000005577 -0.000093569 -0.000000585 4 1 -0.000016207 0.000018480 -0.000000871 5 1 0.000069887 0.000052122 0.000000704 6 1 0.000007046 -0.000015846 0.000000583 7 5 -0.000194248 -0.000171913 -0.000000429 8 5 -0.000007615 0.000170371 -0.000002408 9 5 0.000149825 -0.000078244 -0.000001378 10 7 0.000005080 0.000012724 0.000002370 11 7 0.000057405 0.000034562 -0.000002523 12 7 -0.000018030 0.000021787 0.000006474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194248 RMS 0.000066038 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 --- 0.00859 0.00862 0.01375 0.02656 0.03929 Eigenvalues --- 0.03930 0.04350 0.04714 0.04718 0.05459 Eigenvalues --- 0.05461 0.08139 0.08142 0.13846 0.16557 Eigenvalues --- 0.16585 0.17008 0.17468 0.22386 0.32875 Eigenvalues --- 0.32882 0.59990 0.60003 0.71554 0.74203 Eigenvalues --- 0.99781 0.99820 1.15103 1.15143 1.15380 Angle between quadratic step and forces= 47.94 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000003 0.000012 -0.000002 0.000002 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.58367 -0.00008 0.00000 -0.00023 -0.00023 -4.58389 Y1 1.99772 0.00004 0.00000 0.00004 0.00005 1.99777 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X2 -3.67735 0.00002 0.00000 0.00026 0.00024 -3.67711 Y2 -2.71617 0.00001 0.00000 0.00001 0.00002 -2.71615 Z2 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00006 X3 0.56173 0.00001 0.00000 -0.00008 -0.00010 0.56163 Y3 -4.96816 -0.00009 0.00000 -0.00025 -0.00025 -4.96841 Z3 0.00021 0.00000 0.00000 -0.00016 -0.00015 0.00005 X4 4.19097 -0.00002 0.00000 0.00010 0.00009 4.19106 Y4 -1.82667 0.00002 0.00000 0.00035 0.00033 -1.82634 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X5 4.02184 0.00007 0.00000 -0.00011 -0.00011 4.02173 Y5 2.97082 0.00005 0.00000 -0.00010 -0.00011 2.97071 Z5 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 X6 -0.51364 0.00001 0.00000 0.00022 0.00023 -0.51341 Y6 4.54253 -0.00002 0.00000 0.00006 0.00006 4.54258 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X7 2.20562 -0.00019 0.00000 -0.00042 -0.00042 2.20521 Y7 1.62903 -0.00017 0.00000 -0.00035 -0.00036 1.62867 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 0.30804 -0.00001 0.00000 0.00004 0.00003 0.30806 Y8 -2.72436 0.00017 0.00000 0.00016 0.00016 -2.72420 Z8 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 X9 -2.51366 0.00015 0.00000 0.00017 0.00017 -2.51348 Y9 1.09550 -0.00008 0.00000 -0.00002 -0.00001 1.09548 Z9 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 X10 2.44185 0.00001 0.00000 -0.00001 -0.00002 2.44183 Y10 -1.06416 0.00001 0.00000 -0.00006 -0.00007 -1.06423 Z10 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 X11 -0.29929 0.00006 0.00000 0.00001 0.00002 -0.29928 Y11 2.64650 0.00003 0.00000 0.00008 0.00008 2.64658 Z11 0.00005 0.00000 0.00000 -0.00006 -0.00005 0.00000 X12 -2.14255 -0.00002 0.00000 0.00011 0.00010 -2.14245 Y12 -1.58246 0.00002 0.00000 0.00011 0.00011 -1.58235 Z12 -0.00009 0.00001 0.00000 0.00011 0.00013 0.00004 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.220232D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP84|Freq|RB3LYP|6-31G(d,p)|B3H6N3|YC5410|25-Jan-2013|0 ||# freq b3lyp/6-31g(d,p) geom=connectivity||Borazine frequency||0,1|H ,-2.425572,1.057146,0.000021|H,-1.945969,-1.437334,0.000025|H,0.297255 ,-2.629035,0.000109|H,2.217765,-0.966632,0.000023|H,2.128264,1.57209,- 0.000053|H,-0.271809,2.403802,0.000021|B,1.167166,0.862047,-0.000015|B ,0.163006,-1.44167,0.000026|B,-1.330169,0.579711,0.000004|N,1.292172,- 0.56313,-0.000013|N,-0.158379,1.400465,0.000028|N,-1.133786,-0.837403, -0.000047||Version=EM64W-G09RevC.01|State=1-A|HF=-242.6845872|RMSD=6.5 64e-009|RMSF=6.604e-005|ZeroPoint=0.0936199|Thermal=0.0988313|Dipole=0 .0000667,0.0000476,0.0000547|DipoleDeriv=-0.3263977,0.0852877,0.000003 ,0.0852965,-0.1678227,0.0000021,0.0000004,-0.0000033,-0.1248903,0.1465 97,-0.0261615,0.0000051,-0.0261688,0.162695,0.0000043,0.0000243,0.0000 214,0.2573679,-0.1336052,0.0259666,0.0000002,0.0260375,-0.3607442,0.00 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Job cpu time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 01:25:20 2013.