Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Aromatciity/Borazine/Gau-3520.inp" -scrdir="/Users/yf1411/Documents/Aromatciity/Borazine/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 3544. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %chk=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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Borazine- Frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.42306 -1.06289 0.00002 H 1.94937 1.43272 0.00003 H -0.29102 2.62973 0.00011 H -2.21547 0.97189 0.00002 H -2.13199 -1.56704 -0.00005 H 0.26611 -2.40444 0.00002 B -1.16921 -0.85928 -0.00002 B 1.32879 -0.58286 0. B -0.15959 1.44205 0.00003 N 0.15506 -1.40084 0.00003 N -1.29083 0.56619 -0.00001 N 1.13577 0.83471 -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 2.423058 -1.062894 0.000021 2 1 0 1.949372 1.432715 0.000025 3 1 0 -0.291020 2.629733 0.000109 4 1 0 -2.215467 0.971889 0.000023 5 1 0 -2.131987 -1.567038 -0.000053 6 1 0 0.266107 -2.404440 0.000021 7 5 0 -1.169207 -0.859277 -0.000015 8 5 0 1.328791 -0.582863 0.000004 9 5 0 -0.159587 1.442051 0.000026 10 7 0 0.155057 -1.400837 0.000028 11 7 0 -1.290833 0.566193 -0.000013 12 7 0 1.135769 0.834712 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540166 0.000000 3 H 4.582763 2.540120 0.000000 4 H 5.065200 4.190256 2.540068 0.000000 5 H 4.582859 5.065176 4.582799 2.540299 0.000000 6 H 2.540115 4.190124 5.064908 4.190204 2.540098 7 B 3.598031 3.870241 3.597833 2.108988 1.194936 8 B 1.194927 2.108951 3.597855 3.870274 3.597997 9 B 3.597889 2.108980 1.194932 2.108956 3.597913 10 N 2.293040 3.353891 4.055179 3.353985 2.293075 11 N 4.055479 3.354070 2.292994 1.009721 2.293080 12 N 2.293038 1.009731 2.292995 3.354042 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108946 0.000000 8 B 2.108895 2.513245 0.000000 9 B 3.869975 2.513055 2.513075 0.000000 10 N 1.009728 1.430721 1.430641 2.860247 0.000000 11 N 3.353912 1.430649 2.860552 1.430680 2.441271 12 N 3.353866 2.860509 1.430656 1.430667 2.441204 11 12 11 N 0.000000 12 N 2.441413 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 2.424635 -1.059292 0.000021 2 1 0 1.947241 1.435610 0.000025 3 1 0 -0.294927 2.629298 0.000109 4 1 0 -2.216909 0.968596 0.000023 5 1 0 -2.129656 -1.570204 -0.000053 6 1 0 0.269680 -2.404042 0.000021 7 5 0 -1.167929 -0.861013 -0.000015 8 5 0 1.329656 -0.580888 0.000004 9 5 0 -0.161730 1.441812 0.000026 10 7 0 0.157138 -1.400605 0.000028 11 7 0 -1.291673 0.564274 -0.000013 12 7 0 1.134527 0.836399 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688830 5.2680015 2.6342211 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435991937 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587426 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=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=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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 4.78D-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 1.86D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.48D-05. 26 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= 4.26D-14 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 209 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -6.74679 -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 -- 0.42107 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 0.455281 -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 0.779583 -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 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 9 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 10 N -0.037317 0.002242 -0.000062 0.002241 -0.037329 0.356183 11 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 12 N -0.037319 0.356191 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383128 0.002906 -0.037317 -0.000062 -0.037319 2 H 0.000833 -0.030043 -0.030038 0.002242 0.002241 0.356191 3 H 0.002907 0.002908 0.383126 -0.000062 -0.037335 -0.037330 4 H -0.030033 0.000833 -0.030044 0.002241 0.356187 0.002240 5 H 0.383111 0.002908 0.002907 -0.037329 -0.037334 -0.000062 6 H -0.030033 -0.030043 0.000834 0.356183 0.002242 0.002242 7 B 3.477536 -0.009059 -0.009063 0.460171 0.460141 -0.017042 8 B -0.009059 3.477690 -0.009048 0.460212 -0.017055 0.460181 9 B -0.009063 -0.009048 3.477633 -0.017054 0.460175 0.460202 10 N 0.460171 0.460212 -0.017054 6.335124 -0.026603 -0.026638 11 N 0.460141 -0.017055 0.460175 -0.026603 6.335190 -0.026597 12 N -0.017042 0.460181 0.460202 -0.026638 -0.026597 6.335032 Mulliken charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307621 8 B 0.307387 9 B 0.307464 10 N -0.471171 11 N -0.471189 12 N -0.471100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220910 8 B 0.220664 9 B 0.220726 10 N -0.220785 11 N -0.220806 12 N -0.220710 APT charges: 1 1 H -0.206370 2 H 0.188887 3 H -0.206398 4 H 0.188864 5 H -0.206415 6 H 0.188897 7 B 0.837866 8 B 0.838093 9 B 0.837976 10 N -0.820514 11 N -0.820417 12 N -0.820469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631451 8 B 0.631723 9 B 0.631579 10 N -0.631618 11 N -0.631553 12 N -0.631582 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= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7332 YYY= -13.5901 ZZZ= 0.0000 XYY= 4.7323 XXY= 13.5916 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8601 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= 1.977435991937D+02 E-N=-9.594896301067D+02 KE= 2.403797617970D+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 --- -8.9527 -6.3045 -0.0009 -0.0004 0.0011 4.1115 Low frequencies --- 288.8362 289.6995 404.1678 Diagonal vibrational polarizability: 7.3623530 7.3607115 14.1258045 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 -- 288.8359 289.6993 404.1674 Red. masses -- 2.9273 2.9246 1.9257 Frc consts -- 0.1439 0.1446 0.1853 IR Inten -- 0.0000 0.0000 23.5615 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.68 0.00 0.00 -0.14 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 -0.22 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 -0.52 0.00 0.00 0.53 6 1 0.00 0.00 -0.08 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 0.22 0.00 0.00 -0.05 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 -- 525.0500 525.1540 710.0750 Red. masses -- 6.4511 6.4512 1.1571 Frc consts -- 1.0478 1.0482 0.3437 IR Inten -- 0.6321 0.6351 0.0250 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 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 0.80 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 -0.48 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 -0.29 7 5 0.30 0.19 0.00 -0.02 0.14 0.00 0.00 0.00 0.05 8 5 0.06 -0.16 0.00 0.33 -0.10 0.00 0.00 0.00 -0.03 9 5 -0.12 0.22 0.00 -0.05 -0.28 0.00 0.00 0.00 -0.02 10 7 0.16 -0.22 0.00 0.09 0.29 0.00 0.00 0.00 0.03 11 7 -0.04 0.20 0.00 -0.34 0.08 0.00 0.00 0.00 0.05 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 -- 710.7271 732.5785 864.4199 Red. masses -- 1.1572 1.2622 7.4064 Frc consts -- 0.3444 0.3991 3.2607 IR Inten -- 0.0017 59.8115 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 -0.11 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 -0.63 0.00 0.00 0.57 0.38 -0.16 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 0.74 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 -0.04 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 -0.04 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 -- 927.3420 927.6327 936.8637 Red. masses -- 1.4796 1.4800 1.4552 Frc consts -- 0.7497 0.7504 0.7525 IR Inten -- 0.0467 0.0556 236.1445 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 -0.08 0.00 0.00 0.17 0.00 0.00 -0.27 3 1 0.00 0.00 -0.45 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 -0.30 0.00 0.00 0.70 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 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 8 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 9 5 0.00 0.00 0.10 0.00 0.00 0.14 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 0.00 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 -- 944.2870 944.4999 944.9109 Red. masses -- 1.6699 1.6492 5.4242 Frc consts -- 0.8773 0.8668 2.8534 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.31 0.00 0.15 0.57 0.00 0.32 -0.19 0.00 2 1 -0.20 0.26 0.00 -0.06 -0.08 0.00 0.05 -0.07 0.00 3 1 -0.29 -0.12 0.00 0.64 0.00 0.00 0.09 0.44 0.00 4 1 0.14 0.14 0.00 0.06 0.27 0.00 -0.04 0.00 0.00 5 1 -0.45 0.54 0.00 -0.07 -0.11 0.00 -0.23 -0.39 0.00 6 1 -0.13 -0.10 0.00 0.29 -0.01 0.00 0.06 0.01 0.00 7 5 -0.10 0.06 0.00 -0.09 -0.08 0.00 -0.30 -0.26 0.00 8 5 0.15 0.00 0.00 -0.04 0.12 0.00 0.32 -0.15 0.00 9 5 -0.04 -0.09 0.00 0.11 -0.06 0.00 -0.02 0.41 0.00 10 7 -0.01 -0.08 0.00 0.05 -0.03 0.00 0.01 0.03 0.00 11 7 0.08 0.00 0.00 -0.03 0.06 0.00 -0.02 0.00 0.00 12 7 -0.03 0.03 0.00 -0.07 -0.05 0.00 0.00 -0.02 0.00 16 17 18 A A A Frequencies -- 1051.8237 1080.6439 1080.6754 Red. masses -- 1.0306 1.2600 1.2603 Frc consts -- 0.6718 0.8669 0.8672 IR Inten -- 0.0000 0.1946 0.2002 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 0.05 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 0.24 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 -0.07 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 0.00 0.01 0.00 0.05 -0.03 0.00 -0.02 -0.02 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 -- 1245.1405 1314.1726 1399.9460 Red. masses -- 4.3301 1.4695 1.9482 Frc consts -- 3.9554 1.4953 2.2496 IR Inten -- 0.0001 0.0001 11.0536 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 -0.05 -0.31 0.00 2 1 -0.23 0.31 0.00 -0.30 0.41 0.00 0.34 -0.49 0.00 3 1 -0.28 -0.03 0.00 -0.24 -0.03 0.00 0.16 -0.08 0.00 4 1 -0.15 -0.35 0.00 -0.21 -0.47 0.00 -0.10 -0.39 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 0.21 -0.06 0.00 7 5 -0.17 0.23 0.00 0.01 -0.01 0.00 -0.13 0.15 0.00 8 5 -0.12 -0.26 0.00 0.01 0.01 0.00 0.11 0.10 0.00 9 5 0.29 0.03 0.00 -0.01 0.00 0.00 -0.06 -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 -- 1400.2285 1492.0104 1492.2732 Red. masses -- 1.9486 4.2207 4.2258 Frc consts -- 2.2510 5.5358 5.5444 IR Inten -- 11.1389 493.8018 493.7335 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.30 0.00 0.18 -0.09 0.00 -0.11 -0.22 0.00 2 1 0.14 -0.04 0.00 0.26 -0.44 0.00 -0.25 0.22 0.00 3 1 0.43 0.08 0.00 -0.21 -0.12 0.00 -0.13 0.16 0.00 4 1 0.24 0.40 0.00 -0.07 0.06 0.00 0.25 0.56 0.00 5 1 0.13 -0.01 0.00 -0.04 0.23 0.00 0.21 -0.01 0.00 6 1 0.57 0.09 0.00 0.53 0.10 0.00 0.29 -0.05 0.00 7 5 0.04 0.07 0.00 0.21 -0.13 0.00 0.03 0.20 0.00 8 5 -0.02 -0.16 0.00 0.16 -0.06 0.00 0.10 0.24 0.00 9 5 -0.19 0.00 0.00 0.24 -0.05 0.00 0.11 0.16 0.00 10 7 -0.07 0.02 0.00 -0.25 0.02 0.00 -0.12 -0.10 0.00 11 7 0.03 -0.07 0.00 -0.09 0.03 0.00 -0.11 -0.26 0.00 12 7 0.06 0.06 0.00 -0.18 0.16 0.00 0.03 -0.17 0.00 25 26 27 A A A Frequencies -- 2640.8723 2641.1411 2650.9275 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5146 4.5155 4.5583 IR Inten -- 283.4808 283.5499 0.0945 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 -0.06 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 -0.04 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 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 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 -- 3641.5342 3643.2188 3643.5984 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4131 8.4156 8.4174 IR Inten -- 0.6015 39.7098 39.1377 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 0.03 0.02 0.00 0.71 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 -0.25 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 -0.03 0.31 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 -- 342.52826 342.58552 685.11378 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 245799.4 (Joules/Mol) 58.74746 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.57 416.81 581.51 755.43 755.58 (Kelvin) 1021.64 1022.58 1054.02 1243.71 1334.24 1334.65 1347.94 1358.62 1358.92 1359.51 1513.34 1554.80 1554.85 1791.48 1890.80 2014.21 2014.61 2146.67 2147.05 3799.62 3800.01 3814.09 5239.35 5241.77 5242.32 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= -242.590968 Sum of electronic and thermal Energies= -242.585756 Sum of electronic and thermal Enthalpies= -242.584812 Sum of electronic and thermal Free Energies= -242.619095 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 0.750492D-30 -30.124654 -69.364580 Total V=0 0.865935D+13 12.937485 29.789661 Vib (Bot) 0.257648D-42 -42.588973 -98.064735 Vib (Bot) 1 0.662503D+00 -0.178812 -0.411731 Vib (Bot) 2 0.660218D+00 -0.180313 -0.415185 Vib (Bot) 3 0.439647D+00 -0.356896 -0.821783 Vib (Bot) 4 0.306000D+00 -0.514279 -1.184171 Vib (Bot) 5 0.305910D+00 -0.514407 -1.184465 Vib (V=0) 0.297280D+01 0.473166 1.089505 Vib (V=0) 1 0.133001D+01 0.123854 0.285183 Vib (V=0) 2 0.132818D+01 0.123258 0.283812 Vib (V=0) 3 0.116580D+01 0.066624 0.153407 Vib (V=0) 4 0.108620D+01 0.035912 0.082690 Vib (V=0) 5 0.108616D+01 0.035893 0.082646 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 0.000083675 -0.000039533 0.000000134 2 1 -0.000024617 -0.000010422 -0.000002071 3 1 -0.000005289 0.000092888 -0.000000585 4 1 0.000016886 -0.000019073 -0.000000871 5 1 -0.000069817 -0.000051913 0.000000704 6 1 -0.000006968 0.000016425 0.000000583 7 5 0.000191571 0.000171824 -0.000000429 8 5 -0.000152333 0.000079330 -0.000001378 9 5 0.000007204 -0.000169719 -0.000002409 10 7 -0.000056864 -0.000034275 -0.000002524 11 7 -0.000005104 -0.000014467 0.000002370 12 7 0.000021656 -0.000021063 0.000006474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191571 RMS 0.000065970 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 0.16556 Eigenvalues --- 0.16585 0.17008 0.17468 0.22386 0.32877 Eigenvalues --- 0.32882 0.59991 0.60004 0.71553 0.74204 Eigenvalues --- 0.99784 0.99819 1.15106 1.15144 1.15380 Angle between quadratic step and forces= 47.03 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 4.58096 0.00008 0.00000 0.00021 0.00021 4.58117 Y1 -2.00391 -0.00004 0.00000 -0.00005 -0.00006 -2.00397 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X2 3.68102 -0.00002 0.00000 -0.00024 -0.00023 3.68079 Y2 2.71119 -0.00001 0.00000 0.00000 -0.00001 2.71118 Z2 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00006 X3 -0.55501 -0.00001 0.00000 0.00007 0.00009 -0.55492 Y3 4.96891 0.00009 0.00000 0.00024 0.00025 4.96916 Z3 0.00021 0.00000 0.00000 -0.00016 -0.00015 0.00005 X4 -4.18849 0.00002 0.00000 -0.00009 -0.00008 -4.18857 Y4 1.83234 -0.00002 0.00000 -0.00035 -0.00033 1.83200 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X5 -4.02585 -0.00007 0.00000 0.00010 0.00009 -4.02576 Y5 -2.96538 -0.00005 0.00000 0.00009 0.00010 -2.96527 Z5 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 X6 0.50750 -0.00001 0.00000 -0.00021 -0.00022 0.50728 Y6 -4.54322 0.00002 0.00000 -0.00005 -0.00005 -4.54326 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X7 -2.20783 0.00019 0.00000 0.00041 0.00041 -2.20742 Y7 -1.62605 0.00017 0.00000 0.00034 0.00035 -1.62570 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.51217 -0.00015 0.00000 -0.00018 -0.00018 2.51199 Y8 -1.09889 0.00008 0.00000 0.00003 0.00002 -1.09887 Z8 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 X9 -0.30435 0.00001 0.00000 -0.00004 -0.00002 -0.30437 Y9 2.72477 -0.00017 0.00000 -0.00017 -0.00016 2.72461 Z9 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 X10 0.29571 -0.00006 0.00000 -0.00002 -0.00002 0.29569 Y10 -2.64690 -0.00003 0.00000 -0.00008 -0.00008 -2.64697 Z10 0.00005 0.00000 0.00000 -0.00006 -0.00005 0.00000 X11 -2.44041 -0.00001 0.00000 0.00002 0.00003 -2.44038 Y11 1.06746 -0.00001 0.00000 0.00005 0.00006 1.06753 Z11 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 X12 2.14468 0.00002 0.00000 -0.00009 -0.00008 2.14460 Y12 1.57956 -0.00002 0.00000 -0.00010 -0.00010 1.57946 Z12 -0.00009 0.00001 0.00000 0.00011 0.00013 0.00004 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.207073D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 11:38:15 2014.