Entering Link 1 = C:\G09W\l1.exe PID= 4024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\Mini Project\KM_BO.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ borazine fre ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.42557 1.05716 0.00002 H -1.94598 -1.43732 0.00003 H 0.29724 -2.62904 0.00011 H 2.21776 -0.96665 0.00002 H 2.12827 1.57208 -0.00005 H -0.2718 2.4038 0.00002 B -1.33017 0.57972 0. B 1.16717 0.86204 -0.00002 B 0.163 -1.44167 0.00003 N -0.15837 1.40047 0.00003 N 1.29217 -0.56314 -0.00001 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 -2.425566 1.057159 0.000021 2 1 0 -1.945977 -1.437323 0.000025 3 1 0 0.297241 -2.629037 0.000109 4 1 0 2.217760 -0.966645 0.000023 5 1 0 2.128273 1.572078 -0.000053 6 1 0 -0.271795 2.403804 0.000021 7 5 0 -1.330166 0.579718 0.000004 8 5 0 1.167171 0.862040 -0.000015 9 5 0 0.162998 -1.441670 0.000026 10 7 0 -0.158371 1.400466 0.000028 11 7 0 1.292169 -0.563137 -0.000013 12 7 0 -1.133791 -0.837397 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540120 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582858 5.065176 4.582799 2.540300 0.000000 6 H 2.540115 4.190124 5.064908 4.190204 2.540097 7 B 1.194927 2.108952 3.597855 3.870274 3.597996 8 B 3.598031 3.870240 3.597832 2.108987 1.194936 9 B 3.597890 2.108979 1.194932 2.108956 3.597914 10 N 2.293040 3.353891 4.055179 3.353985 2.293075 11 N 4.055479 3.354071 2.292995 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354042 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108895 0.000000 8 B 2.108947 2.513244 0.000000 9 B 3.869976 2.513075 2.513055 0.000000 10 N 1.009729 1.430640 1.430722 2.860247 0.000000 11 N 3.353911 2.860552 1.430648 1.430681 2.441271 12 N 3.353867 1.430657 2.860509 1.430667 2.441204 11 12 11 N 0.000000 12 N 2.441414 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2688828 5.2680016 2.6342211 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435976209 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. Symmetry not used in FoFCou. 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587265 A.U. after 12 cycles Convg = 0.6561D-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 3.42D+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 4.77D-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 1.86D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.45D-05. 27 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= 4.19D-14 3.89D-08. Inverted reduced A of dimension 210 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. ********************************************************************** 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 -0.43402 -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 4.16623 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 0.779603 -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 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 8 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 9 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 10 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 11 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 12 N -0.037319 0.356190 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.383128 0.002907 0.002906 -0.037317 -0.000062 -0.037319 2 H -0.030043 0.000833 -0.030038 0.002242 0.002241 0.356190 3 H 0.002908 0.002907 0.383126 -0.000062 -0.037335 -0.037330 4 H 0.000833 -0.030033 -0.030044 0.002241 0.356187 0.002240 5 H 0.002908 0.383111 0.002907 -0.037330 -0.037334 -0.000062 6 H -0.030043 -0.030033 0.000834 0.356183 0.002242 0.002242 7 B 3.477691 -0.009058 -0.009048 0.460213 -0.017055 0.460180 8 B -0.009058 3.477536 -0.009063 0.460171 0.460142 -0.017042 9 B -0.009048 -0.009063 3.477632 -0.017054 0.460174 0.460202 10 N 0.460213 0.460171 -0.017054 6.335125 -0.026604 -0.026638 11 N -0.017055 0.460142 0.460174 -0.026604 6.335191 -0.026597 12 N 0.460180 -0.017042 0.460202 -0.026638 -0.026597 6.335032 Mulliken atomic charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086711 6 H 0.250386 7 B 0.307386 8 B 0.307621 9 B 0.307465 10 N -0.471170 11 N -0.471190 12 N -0.471099 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220663 8 B 0.220910 9 B 0.220727 10 N -0.220785 11 N -0.220806 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 0.838095 8 B 0.837861 9 B 0.837976 10 N -0.820510 11 N -0.820414 12 N -0.820474 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 0.631725 8 B 0.631446 9 B 0.631579 10 N -0.631614 11 N -0.631549 12 N -0.631587 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= 0.0002 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= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7691 YYY= 13.5775 ZZZ= 0.0000 XYY= -4.7682 XXY= -13.5791 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= 0.0002 XXXZ= 0.0005 YYYX= 0.0012 YYYZ= 0.0013 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -101.2880 XXZZ= -61.7580 YYZZ= -61.7520 XXYZ= -0.0005 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 1.977435976209D+02 E-N=-9.594896281293D+02 KE= 2.403797620464D+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 --- -17.2100 -10.7688 -6.5918 -0.0013 -0.0013 -0.0013 Low frequencies --- 288.8517 289.6708 404.1673 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 -- 288.8514 289.6706 404.1669 Red. masses -- 2.9273 2.9246 1.9257 Frc consts -- 0.1439 0.1446 0.1853 IR Inten -- 0.0000 0.0000 23.5576 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 -0.46 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 0.22 0.00 0.00 -0.04 0.00 0.00 0.10 8 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.10 9 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.10 10 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.05 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 -- 525.0298 525.1396 710.1118 Red. masses -- 6.4513 6.4512 1.1571 Frc consts -- 1.0478 1.0482 0.3438 IR Inten -- 0.6317 0.6353 0.0242 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 0.05 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 -0.31 7 5 0.06 -0.16 0.00 0.33 -0.09 0.00 0.00 0.00 -0.03 8 5 0.30 0.19 0.00 -0.02 0.14 0.00 0.00 0.00 0.05 9 5 -0.13 0.22 0.00 -0.05 -0.28 0.00 0.00 0.00 -0.02 10 7 0.16 -0.22 0.00 0.08 0.29 0.00 0.00 0.00 0.03 11 7 -0.05 0.20 0.00 -0.34 0.08 0.00 0.00 0.00 0.04 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 -- 710.7254 732.5921 864.4187 Red. masses -- 1.1572 1.2622 7.4064 Frc consts -- 0.3444 0.3991 3.2606 IR Inten -- 0.0006 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 -0.09 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 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.05 0.40 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.37 -0.16 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 -- 927.3440 927.6246 936.8619 Red. masses -- 1.4796 1.4800 1.4552 Frc consts -- 0.7497 0.7503 0.7525 IR Inten -- 0.0431 0.0561 236.1528 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.78 0.00 0.00 -0.10 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 -0.46 0.00 0.00 -0.63 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 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.28 7 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 8 5 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.10 9 5 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.01 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 -- 944.2621 944.5027 944.9106 Red. masses -- 1.6676 1.6484 5.4591 Frc consts -- 0.8760 0.8664 2.8718 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 -0.45 0.54 0.00 -0.08 -0.10 0.00 -0.23 -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 0.15 0.00 0.00 -0.04 0.12 0.00 0.32 -0.15 0.00 8 5 -0.09 0.07 0.00 -0.09 -0.08 0.00 -0.30 -0.26 0.00 9 5 -0.04 -0.09 0.00 0.10 -0.06 0.00 -0.02 0.41 0.00 10 7 -0.01 -0.08 0.00 0.05 -0.04 0.00 0.01 0.02 0.00 11 7 0.08 -0.01 0.00 -0.03 0.06 0.00 -0.01 0.00 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 1080.6348 1080.6857 Red. masses -- 1.0306 1.2600 1.2604 Frc consts -- 0.6718 0.8669 0.8673 IR Inten -- 0.0000 0.1942 0.2000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.45 0.00 0.00 -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 0.38 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 -0.45 -0.08 0.00 0.41 0.02 0.00 7 5 0.00 0.01 0.00 0.05 -0.03 0.00 -0.02 -0.02 0.00 8 5 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.04 -0.04 0.00 9 5 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.04 0.00 10 7 0.02 0.00 0.00 -0.07 -0.03 0.00 0.07 -0.02 0.00 11 7 -0.01 -0.02 0.00 0.04 0.00 0.00 0.03 0.09 0.00 12 7 -0.01 0.02 0.00 -0.04 0.08 0.00 -0.04 0.00 0.00 19 20 21 A A A Frequencies -- 1245.1275 1314.1753 1399.9190 Red. masses -- 4.3302 1.4695 1.9480 Frc consts -- 3.9553 1.4953 2.2493 IR Inten -- 0.0001 0.0001 11.0674 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 -0.30 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 0.18 -0.08 0.00 4 1 -0.15 -0.35 0.00 -0.20 -0.47 0.00 -0.09 -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 0.23 -0.06 0.00 7 5 -0.12 -0.26 0.00 0.01 0.01 0.00 0.10 0.09 0.00 8 5 -0.17 0.23 0.00 0.01 -0.01 0.00 -0.13 0.16 0.00 9 5 0.29 0.03 0.00 -0.01 0.00 0.00 -0.07 -0.08 0.00 10 7 0.15 0.02 0.00 -0.11 -0.01 0.00 -0.02 -0.08 0.00 11 7 -0.06 -0.13 0.00 0.04 0.10 0.00 0.08 0.02 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 -- 1400.2312 1491.9995 1492.2760 Red. masses -- 1.9487 4.2205 4.2251 Frc consts -- 2.2511 5.5354 5.5435 IR Inten -- 11.1443 493.7944 493.7219 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 0.02 0.00 0.27 -0.45 0.00 -0.25 0.20 0.00 3 1 -0.43 -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 -0.05 0.00 7 5 0.02 0.17 0.00 0.16 -0.07 0.00 0.10 0.24 0.00 8 5 -0.04 -0.07 0.00 0.20 -0.13 0.00 0.04 0.20 0.00 9 5 0.19 -0.01 0.00 0.24 -0.06 0.00 0.11 0.16 0.00 10 7 0.07 -0.02 0.00 -0.25 0.02 0.00 -0.13 -0.10 0.00 11 7 -0.02 0.07 0.00 -0.09 0.04 0.00 -0.11 -0.26 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 -- 2640.8777 2641.1422 2650.9307 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5146 4.5155 4.5583 IR Inten -- 283.4859 283.5510 0.0913 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.14 0.00 -0.67 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 0.44 0.00 -0.07 0.67 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 -0.04 -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 -0.03 0.01 0.00 0.06 -0.03 0.00 -0.05 0.02 0.00 8 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 5 0.01 -0.04 0.00 0.01 -0.06 0.00 0.01 -0.06 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 -- 3641.5320 3643.2198 3643.5873 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4131 8.4156 8.4174 IR Inten -- 0.5733 39.7064 39.1683 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 0.33 -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 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 11 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 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 -- 342.52825 342.58555 685.11379 X 1.00000 -0.00204 0.00000 Y 0.00204 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 245799.0 (Joules/Mol) 58.74737 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.59 416.77 581.51 755.40 755.56 (Kelvin) 1021.69 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 2014.17 2014.62 2146.65 2147.05 3799.63 3800.01 3814.09 5239.35 5241.77 5242.30 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 0.750640D-30 -30.124568 -69.364382 Total V=0 0.865960D+13 12.937498 29.789690 Vib (Bot) 0.257699D-42 -42.588887 -98.064537 Vib (Bot) 1 0.662461D+00 -0.178839 -0.411793 Vib (Bot) 2 0.660294D+00 -0.180263 -0.415071 Vib (Bot) 3 0.439648D+00 -0.356895 -0.821781 Vib (Bot) 4 0.306017D+00 -0.514254 -1.184114 Vib (Bot) 5 0.305922D+00 -0.514389 -1.184424 Vib (V=0) 0.297289D+01 0.473179 1.089535 Vib (V=0) 1 0.132997D+01 0.123843 0.285159 Vib (V=0) 2 0.132824D+01 0.123278 0.283858 Vib (V=0) 3 0.116580D+01 0.066624 0.153408 Vib (V=0) 4 0.108621D+01 0.035915 0.082698 Vib (V=0) 5 0.108616D+01 0.035895 0.082652 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101499D+06 5.006460 11.527801 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000083635 0.000039145 0.000000134 2 1 0.000024450 0.000010162 -0.000002071 3 1 0.000005491 -0.000092998 -0.000000585 4 1 -0.000016687 0.000018752 -0.000000871 5 1 0.000069811 0.000052038 0.000000704 6 1 0.000007032 -0.000016168 0.000000583 7 5 0.000150451 -0.000078045 -0.000001378 8 5 -0.000193934 -0.000171247 -0.000000429 9 5 -0.000007593 0.000169388 -0.000002408 10 7 0.000057225 0.000034357 -0.000002523 11 7 0.000005488 0.000012469 0.000002370 12 7 -0.000018101 0.000022147 0.000006474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193934 RMS 0.000065906 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 0.60004 0.71554 0.74203 Eigenvalues --- 0.99781 0.99820 1.15103 1.15143 1.15380 Angle between quadratic step and forces= 47.88 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 -4.58366 -0.00008 0.00000 -0.00022 -0.00022 -4.58388 Y1 1.99774 0.00004 0.00000 0.00004 0.00005 1.99779 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X2 -3.67736 0.00002 0.00000 0.00025 0.00024 -3.67712 Y2 -2.71615 0.00001 0.00000 0.00001 0.00002 -2.71613 Z2 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00006 X3 0.56170 0.00001 0.00000 -0.00008 -0.00010 0.56160 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 4.19096 -0.00002 0.00000 0.00010 0.00009 4.19105 Y4 -1.82669 0.00002 0.00000 0.00035 0.00033 -1.82636 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X5 4.02185 0.00007 0.00000 -0.00011 -0.00010 4.02175 Y5 2.97080 0.00005 0.00000 -0.00009 -0.00011 2.97069 Z5 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 X6 -0.51362 0.00001 0.00000 0.00022 0.00023 -0.51339 Y6 4.54253 -0.00002 0.00000 0.00005 0.00005 4.54258 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X7 -2.51365 0.00015 0.00000 0.00018 0.00017 -2.51348 Y7 1.09551 -0.00008 0.00000 -0.00002 -0.00001 1.09549 Z7 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 X8 2.20563 -0.00019 0.00000 -0.00042 -0.00042 2.20522 Y8 1.62902 -0.00017 0.00000 -0.00035 -0.00036 1.62866 Z8 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X9 0.30802 -0.00001 0.00000 0.00004 0.00003 0.30805 Y9 -2.72436 0.00017 0.00000 0.00016 0.00016 -2.72421 Z9 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 X10 -0.29928 0.00006 0.00000 0.00001 0.00002 -0.29926 Y10 2.64650 0.00003 0.00000 0.00008 0.00008 2.64658 Z10 0.00005 0.00000 0.00000 -0.00006 -0.00005 0.00000 X11 2.44185 0.00001 0.00000 -0.00001 -0.00002 2.44182 Y11 -1.06417 0.00001 0.00000 -0.00006 -0.00007 -1.06425 Z11 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 X12 -2.14255 -0.00002 0.00000 0.00011 0.00010 -2.14246 Y12 -1.58245 0.00002 0.00000 0.00011 0.00011 -1.58234 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 0.000417 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.214970D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RB3LYP|6-31G(d,p)|B3H6N3|KM1710|20-Nov-2012|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||borazine fre||0,1|H, -2.425566,1.057159,0.000021|H,-1.945977,-1.437323,0.000025|H,0.297241, -2.629037,0.000109|H,2.21776,-0.966645,0.000023|H,2.128273,1.572078,-0 .000053|H,-0.271795,2.403804,0.000021|B,-1.330166,0.579718,0.000004|B, 1.167171,0.86204,-0.000015|B,0.162998,-1.44167,0.000026|N,-0.158371,1. 400466,0.000028|N,1.292169,-0.563137,-0.000013|N,-1.133791,-0.837397,- 0.000047||Version=EM64W-G09RevC.01|HF=-242.6845873|RMSD=6.561e-009|RMS F=6.591e-005|ZeroPoint=0.0936199|Thermal=0.0988313|Dipole=0.0000661,0. 0000477,0.0000547|DipoleDeriv=-0.3263968,0.0852886,0.000003,0.0852973, -0.1678236,0.0000021,0.0000004,-0.0000033,-0.1248902,0.1465975,-0.0261 612,0.0000051,-0.0261682,0.1626956,0.0000043,0.0000243,0.0000214,0.257 3682,-0.1336051,0.0259656,0.0000002,0.0260363,-0.3607453,0.0000111,-0. 0000024,0.0000099,-0.1248416,0.1360043,0.0200382,-0.0000029,0.0199789, 0.1732882,0.0000023,-0.0000093,0.0000098,0.2573007,-0.2813728,-0.11130 99,0.0000037,-0.1113205,-0.2129505,0.0000048,0.0000051,0.0000018,-0.12 4922,0.1813263,0.006042,0.0000004,0.006109,0.1278942,0.0000002,0.00000 11,0.0000114,0.2574694,1.0137357,0.0721606,-0.0000003,0.0721522,1.1477 001,0.0000145,0.0000075,0.0000266,0.3528498,1.0518475,-0.0938023,-0.00 00181,-0.0940204,1.1094647,-0.0000044,-0.0000306,-0.0000039,0.352271,1 .1765512,0.0220151,0.0000096,0.0218933,0.9848949,-0.0000328,0.0000169, -0.0000388,0.3524827,-1.3189464,-0.0757639,0.0000048,-0.0758311,-0.657 5788,-0.0000021,0.0000148,-0.0000221,-0.4850063,-0.7572466,-0.2485994, 0.0000118,-0.2481389,-1.2189228,0.000006,0.0000335,0.0000145,-0.485071 7,-0.8884948,0.3241268,-0.0000173,0.324012,-1.0879168,-0.000006,-0.000 0613,-0.0000273,-0.4850101|Polar=62.4479551,0.0010203,62.4436049,-0.00 01412,-0.0003683,27.641171|PG=C01 [X(B3H6N3)]|NImag=0||0.21294745,-0.0 7390141,0.07558553,-0.00000267,0.00000205,0.02095040,-0.00004772,0.000 16902,-0.00000020,0.32561901,0.00100539,0.00191001,-0.00000022,0.19964 759,0.20274891,-0.00000002,0.,-0.00290868,-0.00002362,-0.00001799,0.01 858037,-0.00012232,0.00119770,0.00000016,0.00207666,-0.00048176,0.0000 0008,0.04594583,0.00027843,-0.00057691,-0.00000007,0.00035230,-0.00020 852,-0.00000023,-0.02252039,0.24259545,-0.00000001,0.00000017,-0.00048 530,-0.00000017,-0.00000020,-0.00290365,0.00000206,-0.00001510,0.02096 251,0.00005955,0.00005313,0.00000001,-0.00075808,0.00074001,-0.0000001 5,0.00193853,0.00014283,0.00000004,0.40624725,0.00005306,0.00015818,-0 .00000002,-0.00100557,0.00039959,0.,0.00097614,-0.00006422,-0.00000015 ,-0.15298743,0.12202703,-0.00000001,0.00000002,-0.00055752,-0.00000001 ,0.00000008,0.00127810,0.,-0.00000026,-0.00290579,0.00001362,-0.000006 68,0.01863013,-0.00110250,-0.00063205,-0.00000007,0.00008762,-0.000069 19,0.,0.00017603,-0.00010601,-0.00000002,0.00030476,-0.00137131,-0.000 00005,0.17386481,0.00028733,0.00040316,0.00000003,-0.00006918,0.000130 25,0.,-0.00102600,-0.00087562,0.00000005,-0.00053932,0.00155604,-0.000 00014,0.09638612,0.11461812,0.00000005,0.00000005,-0.00048523,-0.00000 001,-0.00000002,-0.00055769,-0.00000005,-0.00000005,-0.00048508,0.0000 0011,-0.00000019,-0.00291318,-0.00000567,-0.00000363,0.02099030,0.0004 2647,0.00144358,-0.00000004,0.00022493,-0.00130865,-0.00000010,0.00017 947,0.00001608,0.,-0.00000462,0.00143962,0.00000004,0.00091614,-0.0015 6099,-0.00000006,0.06061341,0.00060461,0.00144643,-0.00000004,0.000437 79,-0.00058404,-0.00000017,0.00001631,0.00003822,0.00000002,-0.0003051 7,-0.00035282,-0.00000008,-0.00072526,0.00095079,-0.00000001,-0.046607 93,0.46766280,-0.00000004,0.00000009,-0.00291409,0.00000006,-0.0000001 8,0.00128028,0.,-0.00000003,-0.00055712,-0.00000002,-0.00000013,0.0012 7712,-0.00000015,0.00000004,-0.00290737,-0.00000008,-0.00000226,0.0186 4206,-0.19619068,0.06597038,0.00000238,0.00524270,-0.02736307,-0.00000 098,-0.00400773,0.00073316,-0.00000041,0.00007910,-0.00104913,0.000000 22,0.00048559,0.00111171,0.00000017,0.00908898,0.00756181,-0.00000050, 0.55331255,0.06598957,-0.07354187,-0.00000059,0.00398421,-0.00929894,- 0.00000231,-0.00306073,0.00220133,-0.00000007,-0.00105050,-0.00187219, 0.00000057,0.00490720,-0.00229247,-0.00000024,-0.02378565,-0.01315639, -0.00000115,-0.00873084,0.53694601,0.00000243,-0.00000122,-0.04285451, -0.00000028,0.00000198,-0.00187742,-0.00000053,0.00000043,0.00369260,0 .00000002,0.00000004,-0.00035590,0.00000040,-0.00000013,0.00369259,0.0 0000005,0.00000015,-0.00188723,-0.00000192,0.00001071,0.13259009,0.001 66181,-0.00021031,-0.00000011,-0.00047281,0.00137199,-0.00000015,-0.00 420441,-0.00220119,0.00000017,-0.00055780,0.02933108,0.00000024,-0.161 29626,-0.08604229,0.00000453,0.00444809,-0.00353548,-0.00000004,-0.038 24338,-0.02656436,0.00000028,0.54824069,-0.00399805,-0.00346441,-0.000 00019,0.00137853,-0.00131068,0.00000031,0.00159287,0.00240961,-0.00000 002,-0.00200115,-0.00346309,-0.00000140,-0.08606144,-0.10841058,0.0000 0361,0.02781854,-0.00851929,-0.00000100,0.00704868,0.04714132,0.000000 90,0.01164440,0.54152073,-0.00000007,-0.00000019,0.00368915,0.00000001 ,0.00000004,-0.00036179,0.00000020,0.00000043,0.00369265,0.,0.00000069 ,-0.00191609,0.00000446,0.00000318,-0.04289366,-0.00000038,0.00000027, -0.00190252,0.00000018,0.00000050,0.00295113,-0.00001187,-0.00000251,0 .13271131,0.00101050,-0.00460420,-0.00000012,-0.01460594,0.01009054,-0 .00000183,-0.04709403,0.02010804,-0.00000118,-0.01578946,-0.01612514,0 .00000030,-0.00035760,0.00517171,-0.00000002,-0.00229270,-0.00032119,0 .00000027,0.01736679,0.05864485,-0.00000018,0.03427225,-0.04887172,0.0 0000006,0.53341323,-0.00081382,-0.00281587,-0.00000030,-0.02124289,0.0 1055121,-0.00000092,0.02011601,-0.22266578,0.00001224,0.01521390,0.011 71604,-0.00000070,0.00137777,-0.00144442,-0.00000001,-0.00032116,0.000 50642,0.00000005,0.02505737,-0.00838270,0.00000152,-0.01533160,-0.0252 1008,0.00000122,-0.00271542,0.55689337,0.00000004,-0.00000035,0.003692 34,0.00000216,-0.00000100,-0.00190347,-0.00000148,0.00001247,-0.042878 49,-0.00000110,-0.00000090,-0.00187768,0.00000009,0.00000014,0.0036916 6,0.00000001,0.00000006,-0.00035953,0.00000061,-0.00000035,0.00294955, 0.00000048,-0.00000005,0.00293103,0.00000705,-0.00002575,0.13282435,-0 .01918149,-0.01632240,-0.00000047,0.00192561,0.00203397,0.00000089,0.0 0299063,0.00041135,-0.00000001,0.00233645,-0.00021475,-0.00000048,-0.0 1976449,0.00970661,0.00000085,-0.06439557,0.04414062,0.00000070,-0.234 40406,-0.06139170,-0.00000318,-0.26737193,0.03584094,0.00000773,-0.045 37769,-0.00541074,-0.00000028,0.60016696,0.00710026,0.00910556,0.00000 001,0.00157840,-0.00560974,-0.00000045,0.00041098,-0.00060243,-0.00000 006,0.00024887,-0.00602252,-0.00000012,-0.01371760,0.00970683,0.000000 51,0.04413271,-0.44982961,0.00000401,-0.10842221,-0.15664291,-0.000003 04,0.08299630,-0.12335839,-0.00000281,-0.00547529,0.00231361,-0.000000 68,-0.01932450,0.76964301,0.00000027,-0.00000004,0.01117667,0.00000036 ,-0.00000012,0.00436337,0.,-0.00000008,-0.00048761,-0.00000019,0.00000 008,0.00436568,0.00000087,-0.00000019,0.01117532,0.00000042,0.00000191 ,-0.01939819,-0.00000266,-0.00000184,-0.04747535,0.00000698,-0.0000019 9,-0.04759994,0.00000019,-0.00000026,-0.00394190,-0.00000531,0.0000033 4,0.07166160,-0.00006137,0.00135082,-0.00000006,-0.00394422,0.00337798 ,-0.00000040,0.00407192,-0.00004964,-0.00000026,-0.39169121,0.14488725 ,-0.00001423,0.00603453,-0.02166280,0.00000004,-0.00528691,0.00259077, 0.00000056,-0.00488894,-0.01788879,-0.00000037,-0.10231073,0.03224908, -0.00000020,-0.21098708,-0.11564949,0.00000510,0.01242068,0.03624819,0 .00000006,0.74396613,0.00135008,0.00244851,-0.00000002,0.00383368,0.00 025578,0.00000058,-0.02347907,-0.01414496,0.00000116,0.14487737,-0.122 55949,0.00000890,0.00176986,-0.01608071,-0.00000003,0.00213332,0.00159 882,0.00000017,-0.01786864,-0.03815784,-0.00000077,-0.01486043,-0.2885 0247,-0.00000016,-0.06851214,-0.17997431,0.00000716,0.05370241,-0.0153 7050,-0.00000010,-0.06361700,0.62607473,0.,-0.00000003,-0.00048602,-0. 00000027,0.00000043,0.00436220,0.00000104,0.00000140,0.01117801,-0.000 01261,0.00000699,-0.01939246,0.00000022,0.00000071,0.01118124,0.000000 16,0.00000001,0.00435856,-0.00000004,0.00000037,-0.00391785,-0.0000005 0,0.00000213,-0.04731923,0.00000367,0.00000561,-0.04757094,0.00000044, -0.00000056,0.00809522,0.00000902,-0.00001550,0.07143397,0.00060032,0. 02548574,0.00000119,-0.31534775,-0.18904479,0.00002629,-0.00195057,0.0 0283503,-0.00000021,-0.00216446,-0.00393382,0.00000036,0.00065137,-0.0 0176290,0.00000005,-0.00391770,-0.00385688,-0.00000077,-0.10784092,0.0 0894674,0.00000328,-0.01416552,0.02335931,-0.00000012,-0.24955827,0.09 972007,-0.00001267,0.03065491,-0.02577611,-0.00000098,-0.04732280,-0.0 1932944,-0.00000112,0.71036139,0.00204455,-0.01065835,-0.00000062,-0.1 8906390,-0.19898383,0.00002118,0.02625795,-0.00810617,0.00000198,-0.00 439254,-0.00152255,-0.00000018,-0.00175810,0.00173861,0.,-0.00339946,0 .00023867,0.00000038,0.05595079,-0.28294336,-0.00001057,0.02340188,-0. 02883267,-0.00000066,0.05260996,-0.14148749,0.00000926,-0.04317180,-0. 03333291,-0.00000071,-0.00183637,0.04441244,-0.00000156,0.08335704,0.6 5947761,0.00000003,-0.00000055,0.01118279,0.00002196,0.00001720,-0.019 35163,-0.00000150,0.00000109,0.01117725,0.00000026,0.00000029,0.004367 61,-0.00000007,-0.00000006,-0.00048890,0.,0.00000014,0.00436804,0.0000 0296,-0.00000559,-0.04750769,-0.00000002,0.00000020,-0.00398206,-0.000 00821,0.00000730,-0.04755691,-0.00000087,-0.00000015,0.00806513,0.0000 0076,-0.00000139,0.00807730,-0.00001530,-0.00001850,0.07164908||0.0000 8364,-0.00003915,-0.00000013,-0.00002445,-0.00001016,0.00000207,-0.000 00549,0.00009300,0.00000058,0.00001669,-0.00001875,0.00000087,-0.00006 981,-0.00005204,-0.00000070,-0.00000703,0.00001617,-0.00000058,-0.0001 5045,0.00007804,0.00000138,0.00019393,0.00017125,0.00000043,0.00000759 ,-0.00016939,0.00000241,-0.00005723,-0.00003436,0.00000252,-0.00000549 ,-0.00001247,-0.00000237,0.00001810,-0.00002215,-0.00000647|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 3 minutes 39.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 16:08:55 2012.