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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 20-Nov-2012 ****************************************** %chk=H:\Labs\3rdyearlab\borazine_freq.chk ----------------------------------------------------------------- # 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=-5/1,2,3; 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 freq ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.57669 1.83477 -0.00001 H -0.87564 2.49683 0.00006 H -2.37733 0.44807 0.00007 H -1.72449 -2.00675 0.00002 H 0.80059 -2.28283 -0.00005 H 2.60017 -0.49009 -0.00007 N 0.91863 1.06897 -0.00001 N -1.38509 0.26106 0.00004 N 0.46645 -1.33002 -0.00003 B -0.48014 1.36903 0.00003 B 1.42572 -0.26871 -0.00004 B -0.94556 -1.10032 0.00001 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 1.576694 1.834770 -0.000009 2 1 0 -0.875638 2.496827 0.000059 3 1 0 -2.377329 0.448069 0.000071 4 1 0 -1.724494 -2.006748 0.000016 5 1 0 0.800593 -2.282834 -0.000054 6 1 0 2.600171 -0.490090 -0.000065 7 7 0 0.918626 1.068967 -0.000007 8 7 0 -1.385094 0.261056 0.000040 9 7 0 0.466453 -1.330021 -0.000034 10 5 0 -0.480137 1.369034 0.000028 11 5 0 1.425722 -0.268712 -0.000037 12 5 0 -0.945562 -1.100324 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540128 0.000000 3 H 4.190136 2.540174 0.000000 4 H 5.065087 4.582875 2.540142 0.000000 5 H 4.190107 5.065068 4.190110 2.540135 0.000000 6 H 2.540173 4.582894 5.065141 4.582901 2.540160 7 N 1.009707 2.293069 3.353928 4.055380 3.353879 8 N 3.353918 2.293080 1.009705 2.293061 3.353894 9 N 3.353884 4.055364 3.353908 2.293078 1.009704 10 B 2.108901 1.195131 2.108913 3.597823 3.869937 11 B 2.108893 3.597842 3.870009 3.597865 2.108903 12 B 3.869955 3.597831 2.108904 1.195132 2.108883 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 N 4.055436 2.441280 0.000000 9 N 2.293085 2.441230 2.441260 0.000000 10 B 3.597866 1.430587 1.430581 2.860233 0.000000 11 B 1.195131 1.430570 2.860304 1.430585 2.512869 12 B 3.597862 2.860248 1.430575 1.430576 2.512837 11 12 11 B 0.000000 12 B 2.512880 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 1.580354 1.831619 -0.000009 2 1 0 -0.870651 2.498570 0.000059 3 1 0 -2.376430 0.452815 0.000071 4 1 0 -1.728497 -2.003301 0.000016 5 1 0 0.796034 -2.284428 -0.000054 6 1 0 2.599187 -0.495280 -0.000065 7 7 0 0.920758 1.067131 -0.000007 8 7 0 -1.384570 0.263821 0.000040 9 7 0 0.463797 -1.330950 -0.000034 10 5 0 -0.477403 1.369990 0.000028 11 5 0 1.425183 -0.271558 -0.000037 12 5 0 -0.947757 -1.098434 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690130 5.2688116 2.6344561 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 197.7512735606 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684598267 A.U. after 11 cycles Convg = 0.6104D-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=27182128. 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 3.40D+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= 3.04D+00 4.78D-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 1.98D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.12D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.36D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.23D-14 3.83D-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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83517 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76392 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07214 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30852 1.31024 1.42170 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98906 2.14875 2.14877 Alpha virt. eigenvalues -- 2.29927 2.32504 2.33074 2.33075 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49610 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44211 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16630 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455254 -0.003446 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003446 0.779636 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455250 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779638 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455252 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779624 7 N 0.356214 -0.037330 0.002242 -0.000062 0.002242 -0.037328 8 N 0.002241 -0.037329 0.356217 -0.037331 0.002241 -0.000062 9 N 0.002242 -0.000062 0.002242 -0.037330 0.356214 -0.037329 10 B -0.030046 0.383122 -0.030046 0.002909 0.000833 0.002909 11 B -0.030045 0.002909 0.000832 0.002909 -0.030043 0.383121 12 B 0.000833 0.002909 -0.030045 0.383121 -0.030046 0.002909 7 8 9 10 11 12 1 H 0.356214 0.002241 0.002242 -0.030046 -0.030045 0.000833 2 H -0.037330 -0.037329 -0.000062 0.383122 0.002909 0.002909 3 H 0.002242 0.356217 0.002242 -0.030046 0.000832 -0.030045 4 H -0.000062 -0.037331 -0.037330 0.002909 0.002909 0.383121 5 H 0.002242 0.002241 0.356214 0.000833 -0.030043 -0.030046 6 H -0.037328 -0.000062 -0.037329 0.002909 0.383121 0.002909 7 N 6.334858 -0.026622 -0.026624 0.460195 0.460198 -0.017052 8 N -0.026622 6.334848 -0.026625 0.460199 -0.017049 0.460196 9 N -0.026624 -0.026625 6.334880 -0.017052 0.460190 0.460198 10 B 0.460195 0.460199 -0.017052 3.477732 -0.009022 -0.009019 11 B 0.460198 -0.017049 0.460190 -0.009022 3.477716 -0.009025 12 B -0.017052 0.460196 0.460198 -0.009019 -0.009025 3.477727 Mulliken atomic charges: 1 1 H 0.250405 2 H -0.086773 3 H 0.250407 4 H -0.086774 5 H 0.250405 6 H -0.086764 7 N -0.470929 8 N -0.470924 9 N -0.470944 10 B 0.307287 11 B 0.307310 12 B 0.307295 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220524 8 N -0.220517 9 N -0.220540 10 B 0.220513 11 B 0.220546 12 B 0.220521 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.188932 2 H -0.206455 3 H 0.188949 4 H -0.206462 5 H 0.188944 6 H -0.206458 7 N -0.820530 8 N -0.820461 9 N -0.820528 10 B 0.838028 11 B 0.838027 12 B 0.838014 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 N -0.631597 8 N -0.631512 9 N -0.631585 10 B 0.631574 11 B 0.631569 12 B 0.631552 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.2360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2456 YY= -33.2461 ZZ= -36.8213 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1916 ZZ= -2.3836 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1619 YYY= -7.7072 ZZZ= 0.0000 XYY= 12.1615 XXY= 7.7076 XXZ= 0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8728 YYYY= -303.8677 ZZZZ= -36.6050 XXXY= -0.0004 XXXZ= 0.0027 YYYX= 0.0002 YYYZ= -0.0017 ZZZX= 0.0036 ZZZY= -0.0022 XXYY= -101.2907 XXZZ= -61.7543 YYZZ= -61.7529 XXYZ= -0.0005 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 1.977512735606D+02 E-N=-9.595047629967D+02 KE= 2.403803144500D+02 Exact polarizability: 62.445 0.000 62.443 -0.001 0.001 27.642 Approx polarizability: 84.821 0.000 84.819 -0.001 0.001 40.291 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 --- -6.9314 -6.1162 -4.9434 -0.0006 -0.0006 0.0002 Low frequencies --- 289.5069 289.6365 404.4471 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 -- 289.5069 289.6365 404.4471 Red. masses -- 2.9268 2.9270 1.9273 Frc consts -- 0.1445 0.1447 0.1857 IR Inten -- 0.0000 0.0000 23.5943 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 0.16 2 1 0.00 0.00 -0.34 0.00 0.00 0.61 0.00 0.00 0.53 3 1 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.16 4 1 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 0.53 5 1 0.00 0.00 -0.13 0.00 0.00 0.23 0.00 0.00 0.16 6 1 0.00 0.00 0.70 0.00 0.00 -0.01 0.00 0.00 0.53 7 7 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.13 8 7 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 -0.13 9 7 0.00 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.13 10 5 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 0.00 0.10 11 5 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.10 12 5 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 0.10 4 5 6 A A A Frequencies -- 525.0404 525.0739 710.1245 Red. masses -- 6.4527 6.4524 1.1572 Frc consts -- 1.0480 1.0481 0.3438 IR Inten -- 0.6325 0.6326 0.0030 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.03 0.00 0.18 0.30 0.00 0.00 0.00 -0.52 2 1 -0.26 0.17 0.00 -0.08 -0.30 0.00 0.00 0.00 0.04 3 1 0.34 -0.10 0.00 0.11 0.16 0.00 0.00 0.00 0.79 4 1 -0.25 0.08 0.00 -0.17 -0.31 0.00 0.00 0.00 0.09 5 1 0.20 -0.19 0.00 0.03 0.29 0.00 0.00 0.00 -0.25 6 1 -0.33 0.12 0.00 -0.12 -0.23 0.00 0.00 0.00 -0.13 7 7 -0.06 0.19 0.00 0.27 0.23 0.00 0.00 0.00 0.05 8 7 0.36 -0.03 0.00 0.05 -0.19 0.00 0.00 0.00 -0.07 9 7 -0.04 -0.28 0.00 -0.20 0.21 0.00 0.00 0.00 0.02 10 5 0.01 0.26 0.00 0.17 -0.22 0.00 0.00 0.00 -0.02 11 5 -0.35 0.04 0.00 -0.05 0.14 0.00 0.00 0.00 0.05 12 5 0.02 -0.16 0.00 -0.25 -0.24 0.00 0.00 0.00 -0.04 7 8 9 A A A Frequencies -- 710.4044 732.4258 864.5646 Red. masses -- 1.1572 1.2615 7.4072 Frc consts -- 0.3441 0.3987 3.2621 IR Inten -- 0.0015 60.0635 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.60 0.00 0.00 0.56 -0.27 -0.31 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.01 -0.02 0.00 3 1 0.00 0.00 -0.16 0.00 0.00 0.56 0.40 -0.08 0.00 4 1 0.00 0.00 0.10 0.00 0.00 0.08 0.01 0.02 0.00 5 1 0.00 0.00 0.76 0.00 0.00 0.57 -0.14 0.39 0.00 6 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.00 0.00 7 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.26 -0.31 0.00 8 7 0.00 0.00 0.01 0.00 0.00 0.02 0.40 -0.08 0.00 9 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.13 0.38 0.00 10 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 11 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 927.8831 927.9314 937.1844 Red. masses -- 1.4795 1.4795 1.4553 Frc consts -- 0.7505 0.7506 0.7531 IR Inten -- 0.0003 0.0000 235.9416 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.28 2 1 0.00 0.00 -0.28 0.00 0.00 0.73 0.00 0.00 0.49 3 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.28 4 1 0.00 0.00 -0.49 0.00 0.00 -0.60 0.00 0.00 0.49 5 1 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.28 6 1 0.00 0.00 0.77 0.00 0.00 -0.12 0.00 0.00 0.49 7 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 8 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 9 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 -0.10 11 5 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.10 12 5 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.7047 944.7670 945.0630 Red. masses -- 1.6476 1.6470 5.7147 Frc consts -- 0.8664 0.8662 3.0072 IR Inten -- 0.0038 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.18 0.00 0.01 -0.13 0.00 0.02 0.00 0.00 2 1 0.12 0.18 0.00 0.66 0.19 0.00 -0.12 0.41 0.00 3 1 -0.11 -0.22 0.00 -0.02 0.24 0.00 -0.02 0.00 0.00 4 1 0.54 -0.41 0.00 0.06 -0.22 0.00 -0.25 -0.34 0.00 5 1 0.05 0.11 0.00 0.30 0.08 0.00 0.01 0.00 0.00 6 1 -0.19 -0.47 0.00 -0.01 0.50 0.00 0.41 -0.08 0.00 7 7 0.05 -0.01 0.00 -0.05 -0.07 0.00 0.00 -0.01 0.00 8 7 -0.07 -0.02 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 9 7 -0.02 0.08 0.00 0.05 -0.01 0.00 0.00 0.01 0.00 10 5 -0.01 0.13 0.00 0.11 0.00 0.00 -0.13 0.38 0.00 11 5 -0.11 -0.06 0.00 -0.08 0.09 0.00 0.38 -0.07 0.00 12 5 0.11 -0.04 0.00 -0.06 -0.11 0.00 -0.26 -0.30 0.00 16 17 18 A A A Frequencies -- 1052.1363 1080.7934 1080.8361 Red. masses -- 1.0305 1.2590 1.2591 Frc consts -- 0.6721 0.8665 0.8666 IR Inten -- 0.0000 0.2041 0.2015 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.20 0.00 -0.33 0.24 0.00 0.34 -0.32 0.00 2 1 -0.46 -0.16 0.00 -0.14 -0.10 0.00 -0.47 -0.15 0.00 3 1 0.06 0.30 0.00 0.12 0.59 0.00 -0.01 0.12 0.00 4 1 0.37 -0.32 0.00 0.23 -0.25 0.00 -0.32 0.23 0.00 5 1 -0.28 -0.10 0.00 0.20 0.03 0.00 0.55 0.20 0.00 6 1 0.09 0.48 0.00 -0.09 -0.50 0.00 -0.07 -0.09 0.00 7 7 0.02 -0.02 0.00 -0.06 0.02 0.00 0.04 -0.06 0.00 8 7 0.00 0.02 0.00 0.02 0.09 0.00 -0.03 0.02 0.00 9 7 -0.02 -0.01 0.00 0.04 -0.02 0.00 0.08 0.04 0.00 10 5 0.01 0.00 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 11 5 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 0.00 12 5 -0.01 0.00 0.00 -0.01 -0.04 0.00 -0.04 -0.01 0.00 19 20 21 A A A Frequencies -- 1245.7353 1314.1461 1400.2864 Red. masses -- 4.3037 1.4728 1.9466 Frc consts -- 3.9350 1.4986 2.2488 IR Inten -- 0.0000 0.0000 10.6992 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.25 0.00 -0.39 0.33 0.00 -0.41 0.40 0.00 2 1 -0.27 -0.09 0.00 -0.23 -0.08 0.00 -0.11 0.07 0.00 3 1 -0.07 -0.38 0.00 -0.10 -0.50 0.00 0.03 0.47 0.00 4 1 0.22 -0.19 0.00 0.19 -0.16 0.00 -0.31 0.31 0.00 5 1 0.36 0.13 0.00 0.48 0.17 0.00 -0.13 0.05 0.00 6 1 0.05 0.28 0.00 0.05 0.24 0.00 0.00 0.36 0.00 7 7 -0.11 0.10 0.00 0.08 -0.07 0.00 0.07 -0.02 0.00 8 7 -0.03 -0.14 0.00 0.02 0.11 0.00 -0.06 -0.05 0.00 9 7 0.14 0.05 0.00 -0.10 -0.04 0.00 -0.01 0.08 0.00 10 5 0.27 0.09 0.00 -0.01 0.00 0.00 0.01 0.08 0.00 11 5 -0.05 -0.28 0.00 0.00 0.01 0.00 -0.08 -0.14 0.00 12 5 -0.22 0.19 0.00 0.01 -0.01 0.00 0.16 -0.11 0.00 22 23 24 A A A Frequencies -- 1400.3472 1492.4750 1492.4944 Red. masses -- 1.9469 4.2385 4.2383 Frc consts -- 2.2494 5.5625 5.5624 IR Inten -- 10.7096 494.2410 494.2477 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.07 0.00 0.46 -0.37 0.00 -0.05 0.16 0.00 2 1 -0.43 -0.17 0.00 0.00 -0.20 0.00 0.24 0.03 0.00 3 1 -0.14 -0.37 0.00 -0.14 -0.40 0.00 -0.02 -0.44 0.00 4 1 -0.18 0.03 0.00 -0.21 0.12 0.00 -0.08 -0.18 0.00 5 1 -0.56 -0.21 0.00 0.13 0.14 0.00 -0.56 -0.17 0.00 6 1 -0.13 -0.28 0.00 0.17 0.14 0.00 -0.10 0.20 0.00 7 7 -0.03 -0.07 0.00 -0.19 0.20 0.00 0.11 0.03 0.00 8 7 -0.05 0.06 0.00 -0.03 0.20 0.00 0.10 0.19 0.00 9 7 0.07 0.01 0.00 -0.10 0.06 0.00 0.25 0.11 0.00 10 5 0.19 0.05 0.00 0.12 -0.13 0.00 -0.22 -0.13 0.00 11 5 -0.03 0.14 0.00 0.09 -0.20 0.00 -0.15 -0.17 0.00 12 5 0.01 -0.10 0.00 0.17 -0.20 0.00 -0.16 -0.09 0.00 25 26 27 A A A Frequencies -- 2639.8406 2639.8842 2649.7893 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5111 4.5113 4.5545 IR Inten -- 283.8015 283.7738 0.0025 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 2 1 0.07 -0.20 0.00 -0.26 0.74 0.00 -0.19 0.54 0.00 3 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 0.37 0.44 0.00 0.38 0.43 0.00 -0.38 -0.44 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.77 -0.15 0.00 -0.21 0.04 0.00 0.56 -0.11 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 0.00 0.02 0.00 0.03 -0.07 0.00 0.02 -0.05 0.00 11 5 -0.07 0.01 0.00 0.02 0.00 0.00 -0.05 0.01 0.00 12 5 -0.03 -0.04 0.00 -0.04 -0.04 0.00 0.04 0.04 0.00 28 29 30 A A A Frequencies -- 3642.0251 3643.8226 3643.8770 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4155 8.4184 8.4186 IR Inten -- 0.0156 39.7856 39.7684 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 -0.44 0.00 0.45 0.53 0.00 0.27 0.32 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.57 -0.11 0.00 0.70 -0.13 0.00 -0.37 0.07 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.18 0.53 0.00 0.01 -0.03 0.00 -0.27 0.78 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.03 0.03 0.00 -0.03 -0.04 0.00 -0.02 -0.02 0.00 8 7 -0.04 0.01 0.00 -0.05 0.01 0.00 0.03 0.00 0.00 9 7 0.01 -0.04 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.51979 342.53288 685.05267 X 0.99994 0.01103 0.00002 Y -0.01103 0.99994 -0.00001 Z -0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25286 0.12643 Rotational constants (GHZ): 5.26901 5.26881 2.63446 Zero-point vibrational energy 245816.1 (Joules/Mol) 58.75146 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.54 416.72 581.91 755.42 755.46 (Kelvin) 1021.71 1022.11 1053.80 1243.91 1335.02 1335.08 1348.40 1359.22 1359.31 1359.73 1513.79 1555.02 1555.08 1792.33 1890.76 2014.70 2014.78 2147.34 2147.36 3798.14 3798.20 3812.45 5240.06 5242.64 5242.72 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099781 Thermal correction to Gibbs Free Energy= 0.065501 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.619098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.441 72.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.243 14.479 7.167 Vibration 1 0.686 1.693 1.477 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.946 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.744425D-30 -30.128179 -69.372696 Total V=0 0.864752D+13 12.936891 29.788293 Vib (Bot) 0.255599D-42 -42.592440 -98.072718 Vib (Bot) 1 0.660726D+00 -0.179979 -0.414416 Vib (Bot) 2 0.660384D+00 -0.180204 -0.414934 Vib (Bot) 3 0.439252D+00 -0.357286 -0.822681 Vib (Bot) 4 0.306008D+00 -0.514267 -1.184144 Vib (Bot) 5 0.305979D+00 -0.514308 -1.184238 Vib (V=0) 0.296914D+01 0.472630 1.088272 Vib (V=0) 1 0.132859D+01 0.123390 0.284117 Vib (V=0) 2 0.132832D+01 0.123301 0.283912 Vib (V=0) 3 0.116554D+01 0.066527 0.153184 Vib (V=0) 4 0.108621D+01 0.035913 0.082694 Vib (V=0) 5 0.108619D+01 0.035907 0.082680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101485D+06 5.006402 11.527667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000068 0.000000531 -0.000000075 2 1 -0.000000304 -0.000000491 -0.000000345 3 1 -0.000000697 0.000001096 -0.000000100 4 1 0.000001272 -0.000000581 -0.000000141 5 1 0.000001660 -0.000002640 -0.000000067 6 1 -0.000001222 0.000001099 0.000000042 7 7 0.000004046 -0.000003289 -0.000000232 8 7 0.000000760 0.000001788 -0.000000545 9 7 0.000009890 0.000002056 0.000000131 10 5 -0.000001081 0.000007873 0.000001164 11 5 -0.000008897 -0.000006950 -0.000000258 12 5 -0.000005497 -0.000000493 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009890 RMS 0.000003218 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 --- 0.00862 0.00862 0.01377 0.02654 0.03932 Eigenvalues --- 0.03932 0.04351 0.04720 0.04722 0.05460 Eigenvalues --- 0.05461 0.08139 0.08140 0.13845 0.16578 Eigenvalues --- 0.16582 0.17011 0.17472 0.22392 0.32866 Eigenvalues --- 0.32869 0.60008 0.60010 0.71524 0.74271 Eigenvalues --- 0.99825 0.99831 1.15169 1.15177 1.15414 Angle between quadratic step and forces= 57.84 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000001 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.97952 0.00000 0.00000 0.00001 0.00001 2.97953 Y1 3.46721 0.00000 0.00000 -0.00002 -0.00002 3.46719 Z1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X2 -1.65472 0.00000 0.00000 -0.00002 -0.00002 -1.65473 Y2 4.71832 0.00000 0.00000 0.00002 0.00002 4.71834 Z2 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X3 -4.49250 0.00000 0.00000 0.00001 0.00001 -4.49249 Y3 0.84673 0.00000 0.00000 0.00001 0.00002 0.84674 Z3 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00013 X4 -3.25882 0.00000 0.00000 0.00002 0.00001 -3.25881 Y4 -3.79220 0.00000 0.00000 -0.00001 -0.00001 -3.79222 Z4 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 X5 1.51290 0.00000 0.00000 0.00003 0.00003 1.51293 Y5 -4.31393 0.00000 0.00000 -0.00002 -0.00002 -4.31396 Z5 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 X6 4.91361 0.00000 0.00000 -0.00003 -0.00003 4.91358 Y6 -0.92614 0.00000 0.00000 0.00003 0.00002 -0.92611 Z6 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 X7 1.73595 0.00000 0.00000 -0.00001 -0.00001 1.73595 Y7 2.02005 0.00000 0.00000 0.00000 -0.00001 2.02005 Z7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X8 -2.61745 0.00000 0.00000 0.00001 0.00001 -2.61744 Y8 0.49332 0.00000 0.00000 0.00001 0.00001 0.49334 Z8 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 X9 0.88147 0.00001 0.00000 0.00001 0.00001 0.88148 Y9 -2.51338 0.00000 0.00000 -0.00002 -0.00003 -2.51340 Z9 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 X10 -0.90733 0.00000 0.00000 0.00000 0.00000 -0.90733 Y10 2.58710 0.00001 0.00000 0.00003 0.00003 2.58713 Z10 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 X11 2.69422 -0.00001 0.00000 -0.00003 -0.00003 2.69419 Y11 -0.50779 -0.00001 0.00000 -0.00002 -0.00002 -0.50781 Z11 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X12 -1.78685 -0.00001 0.00000 0.00000 0.00000 -1.78686 Y12 -2.07931 0.00000 0.00000 0.00000 0.00000 -2.07931 Z12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-5.095738D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RB3LYP|6-31G(d,p)|B3H6N3|AM4010|20-Nov-2012|0|| # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||Bor azine freq||0,1|H,1.576694,1.83477,-0.000009|H,-0.875638,2.496827,0.00 0059|H,-2.377329,0.448069,0.000071|H,-1.724494,-2.006748,0.000016|H,0. 800593,-2.282834,-0.000054|H,2.600171,-0.49009,-0.000065|N,0.918626,1. 068967,-0.000007|N,-1.385094,0.261056,0.00004|N,0.466453,-1.330021,-0. 000034|B,-0.480137,1.369034,0.000028|B,1.425722,-0.268712,-0.000037|B, -0.945562,-1.100324,0.000006||Version=EM64W-G09RevC.01|State=1-A|HF=-2 42.6845983|RMSD=6.104e-009|RMSF=3.218e-006|ZeroPoint=0.0936264|Thermal =0.0988365|Dipole=0.0000112,0.0000183,0.0000005|DipoleDeriv=0.1588321, -0.0270323,0.0000017,-0.0270191,0.1506096,-0.0000009,0.0000011,-0.0000 009,0.2573547,-0.1562176,0.0727861,0.0000016,0.0727973,-0.3382259,-0.0 000044,0.0000024,-0.0000066,-0.124921,0.1292748,0.0099454,0.0000036,0. 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0989,-0.00000206,-0.00000013,0.00000108,-0.00000787,-0.00000116,0.0000 0890,0.00000695,0.00000026,0.00000550,0.00000049,-0.00000042|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 9 minutes 2.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 15:54:14 2012.