Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87130/Gau-17102.inp" -scrdir="/home/scan-user-1/run/87130/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17103. 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. 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 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: ES64L-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6415981.cx1b/rwf ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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=-5,140=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; ---------------- ptf borazine opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.11448 -1.59057 0.00001 H 2.22607 0.94711 0. H 0.32023 2.62647 0.00002 H -1.93326 1.45426 0. H -2.43473 -1.03592 -0.00001 H -0.29278 -2.40137 0. B -1.33501 -0.568 0. B 0.1756 1.44013 0.00001 B 1.1594 -0.87213 0. N -1.12637 0.84728 0. N -0.17059 -1.39908 0.00001 N 1.29697 0.55181 -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 2.114483 -1.590570 0.000006 2 1 0 2.226071 0.947114 0.000003 3 1 0 0.320227 2.626473 0.000022 4 1 0 -1.933262 1.454261 0.000004 5 1 0 -2.434729 -1.035919 -0.000007 6 1 0 -0.292781 -2.401369 0.000004 7 5 0 -1.335008 -0.567996 -0.000003 8 5 0 0.175596 1.440126 0.000005 9 5 0 1.159398 -0.872134 0.000001 10 7 0 -1.126368 0.847278 -0.000003 11 7 0 -0.170588 -1.399084 0.000005 12 7 0 1.296965 0.551809 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540136 0.000000 3 H 4.582882 2.540175 0.000000 4 H 5.065100 4.190137 2.540137 0.000000 5 H 4.582899 5.065124 4.582892 2.540170 0.000000 6 H 2.540141 4.190102 5.065074 4.190115 2.540156 7 B 3.597867 3.869993 3.597838 2.108893 1.195131 8 B 3.597833 2.108912 1.195131 2.108905 3.597860 9 B 1.195131 2.108899 3.597841 3.869969 3.597857 10 N 4.055394 3.353925 2.293070 1.009706 2.293085 11 N 2.293080 3.353896 4.055368 3.353893 2.293082 12 N 2.293060 1.009705 2.293087 3.353921 4.055419 6 7 8 9 10 6 H 0.000000 7 B 2.108908 0.000000 8 B 3.869943 2.512863 0.000000 9 B 2.108882 2.512879 2.512850 0.000000 10 N 3.353889 1.430570 1.430587 2.860263 0.000000 11 N 1.009706 1.430588 2.860237 1.430573 2.441241 12 N 3.353886 2.860288 1.430586 1.430573 2.441279 11 12 11 N 0.000000 12 N 2.441249 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 2.122841 -1.579397 0.000006 2 1 0 2.221045 0.958840 0.000003 3 1 0 0.306372 2.628125 0.000022 4 1 0 -1.940904 1.444046 0.000004 5 1 0 -2.429232 -1.048744 -0.000007 6 1 0 -0.280113 -2.402879 0.000004 7 5 0 -1.331994 -0.575028 -0.000003 8 5 0 0.167999 1.441032 0.000005 9 5 0 1.163981 -0.866008 0.000001 10 7 0 -1.130821 0.841327 -0.000003 11 7 0 -0.163208 -1.399964 0.000005 12 7 0 1.294037 0.558641 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689855 5.2688342 2.6344549 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 197.7512288191 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -242.684599592 A.U. after 11 cycles NFock= 11 Conv=0.81D-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=27305461. 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 3.31D+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 4.89D-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 1.91D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.16D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.70D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 208 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83516 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -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 0.28691 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 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 1.42171 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80270 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98905 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33075 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37699 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 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779633 -0.003445 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003445 0.455249 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779633 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455251 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779631 -0.003445 6 H -0.003446 -0.000107 0.000008 -0.000107 -0.003445 0.455254 7 B 0.002909 0.000833 0.002909 -0.030046 0.383122 -0.030046 8 B 0.002909 -0.030045 0.383120 -0.030043 0.002909 0.000833 9 B 0.383121 -0.030045 0.002909 0.000832 0.002909 -0.030046 10 N -0.000062 0.002241 -0.037331 0.356214 -0.037328 0.002242 11 N -0.037329 0.002242 -0.000062 0.002242 -0.037328 0.356215 12 N -0.037331 0.356215 -0.037329 0.002241 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002909 0.002909 0.383121 -0.000062 -0.037329 -0.037331 2 H 0.000833 -0.030045 -0.030045 0.002241 0.002242 0.356215 3 H 0.002909 0.383120 0.002909 -0.037331 -0.000062 -0.037329 4 H -0.030046 -0.030043 0.000832 0.356214 0.002242 0.002241 5 H 0.383122 0.002909 0.002909 -0.037328 -0.037328 -0.000062 6 H -0.030046 0.000833 -0.030046 0.002242 0.356215 0.002242 7 B 3.477733 -0.009026 -0.009020 0.460197 0.460198 -0.017051 8 B -0.009026 3.477716 -0.009020 0.460186 -0.017051 0.460199 9 B -0.009020 -0.009020 3.477719 -0.017049 0.460197 0.460196 10 N 0.460197 0.460186 -0.017049 6.334874 -0.026626 -0.026617 11 N 0.460198 -0.017051 0.460197 -0.026626 6.334852 -0.026619 12 N -0.017051 0.460199 0.460196 -0.026617 -0.026619 6.334855 Mulliken charges: 1 1 H -0.086770 2 H 0.250408 3 H -0.086769 4 H 0.250407 5 H -0.086771 6 H 0.250405 7 B 0.307289 8 B 0.307314 9 B 0.307298 10 N -0.470940 11 N -0.470932 12 N -0.470938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220517 8 B 0.220545 9 B 0.220528 10 N -0.220534 11 N -0.220526 12 N -0.220530 APT charges: 1 1 H -0.206463 2 H 0.188944 3 H -0.206460 4 H 0.188941 5 H -0.206456 6 H 0.188944 7 B 0.838061 8 B 0.838007 9 B 0.838050 10 N -0.820509 11 N -0.820534 12 N -0.820525 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631605 8 B 0.631547 9 B 0.631587 10 N -0.631568 11 N -0.631591 12 N -0.631580 Electronic spatial extent (au): = 476.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2457 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9125 YYY= -13.5340 ZZZ= 0.0000 XYY= -4.9123 XXY= 13.5345 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8730 YYYY= -303.8680 ZZZZ= -36.6051 XXXY= 0.0002 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7542 YYZZ= -61.7530 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.977512288191D+02 E-N=-9.595046558047D+02 KE= 2.403802991134D+02 Exact polarizability: 62.444 -0.001 62.443 0.000 0.000 27.642 Approx polarizability: 84.821 0.000 84.820 0.000 0.000 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 --- -7.0664 -0.0007 -0.0006 -0.0002 4.6504 7.6127 Low frequencies --- 289.5838 289.7181 404.4548 Diagonal vibrational polarizability: 7.3611552 7.3611968 14.1280400 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 -- 289.5837 289.7181 404.4548 Red. masses -- 2.9267 2.9266 1.9269 Frc consts -- 0.1446 0.1447 0.1857 IR Inten -- 0.0000 0.0000 23.6105 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.69 0.00 0.00 -0.04 0.00 0.00 0.53 2 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.16 3 1 0.00 0.00 -0.38 0.00 0.00 -0.58 0.00 0.00 0.53 4 1 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 0.16 5 1 0.00 0.00 -0.31 0.00 0.00 0.62 0.00 0.00 0.53 6 1 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.16 7 5 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.10 8 5 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 0.10 9 5 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.10 10 7 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 -0.13 11 7 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.13 12 7 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0641 525.1322 710.1322 Red. masses -- 6.4522 6.4522 1.1572 Frc consts -- 1.0480 1.0483 0.3438 IR Inten -- 0.6330 0.6326 0.0003 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.25 0.00 0.20 0.16 0.00 0.00 0.00 0.06 2 1 0.18 -0.11 0.00 -0.29 -0.19 0.00 0.00 0.00 -0.45 3 1 -0.16 0.25 0.00 0.20 0.25 0.00 0.00 0.00 -0.13 4 1 0.26 -0.24 0.00 -0.16 -0.10 0.00 0.00 0.00 -0.34 5 1 -0.20 0.17 0.00 0.28 0.21 0.00 0.00 0.00 0.08 6 1 0.11 -0.25 0.00 -0.15 -0.26 0.00 0.00 0.00 0.80 7 5 -0.06 -0.16 0.00 0.33 0.10 0.00 0.00 0.00 -0.03 8 5 0.13 0.22 0.00 -0.05 0.28 0.00 0.00 0.00 0.05 9 5 -0.30 0.19 0.00 -0.02 -0.14 0.00 0.00 0.00 -0.02 10 7 0.31 -0.19 0.00 0.05 0.18 0.00 0.00 0.00 0.03 11 7 -0.16 -0.22 0.00 0.09 -0.29 0.00 0.00 0.00 -0.07 12 7 0.04 0.20 0.00 -0.34 -0.08 0.00 0.00 0.00 0.04 7 8 9 A A A Frequencies -- 710.1977 732.3558 864.5612 Red. masses -- 1.1572 1.2615 7.4072 Frc consts -- 0.3439 0.3986 3.2621 IR Inten -- 0.0000 60.1034 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.12 0.00 0.00 0.08 -0.02 0.01 0.00 2 1 0.00 0.00 -0.66 0.00 0.00 0.57 -0.38 -0.16 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 0.72 0.00 0.00 0.57 0.33 -0.25 0.00 5 1 0.00 0.00 0.11 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 -0.06 0.00 0.00 0.56 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 0.00 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.33 -0.24 0.00 11 7 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.40 0.00 12 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.37 -0.16 0.00 10 11 12 A A A Frequencies -- 927.8864 927.9020 937.1628 Red. masses -- 1.4796 1.4796 1.4555 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0000 0.0002 235.8976 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.50 0.00 0.00 -0.59 0.00 0.00 0.49 2 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.28 3 1 0.00 0.00 -0.26 0.00 0.00 0.73 0.00 0.00 0.49 4 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.28 5 1 0.00 0.00 0.76 0.00 0.00 -0.14 0.00 0.00 0.49 6 1 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.28 7 5 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.10 8 5 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 -0.10 9 5 0.00 0.00 0.11 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 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.7695 944.8001 945.0665 Red. masses -- 1.6465 1.6473 5.7150 Frc consts -- 0.8659 0.8664 3.0074 IR Inten -- 0.0038 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.36 0.00 0.20 0.45 0.00 -0.34 0.23 0.00 2 1 -0.15 0.27 0.00 -0.05 -0.12 0.00 -0.01 0.00 0.00 3 1 -0.17 -0.11 0.00 0.68 -0.11 0.00 -0.08 -0.41 0.00 4 1 0.19 0.15 0.00 0.08 0.22 0.00 0.01 -0.01 0.00 5 1 -0.30 0.60 0.00 -0.03 -0.24 0.00 0.38 0.18 0.00 6 1 -0.08 -0.08 0.00 0.31 -0.06 0.00 -0.01 0.01 0.00 7 5 -0.08 0.08 0.00 -0.10 -0.08 0.00 0.37 0.16 0.00 8 5 -0.04 -0.12 0.00 0.10 -0.05 0.00 -0.05 -0.39 0.00 9 5 0.12 0.01 0.00 -0.04 0.12 0.00 -0.32 0.23 0.00 10 7 0.07 -0.01 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 11 7 -0.02 -0.08 0.00 0.04 -0.03 0.00 0.00 -0.01 0.00 12 7 -0.04 0.03 0.00 -0.07 -0.05 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 1052.1101 1080.7773 1080.8042 Red. masses -- 1.0305 1.2589 1.2589 Frc consts -- 0.6721 0.8664 0.8665 IR Inten -- 0.0000 0.2055 0.2041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.39 0.00 -0.20 -0.33 0.00 -0.24 -0.25 0.00 2 1 -0.12 0.28 0.00 -0.24 0.53 0.00 0.05 -0.20 0.00 3 1 0.49 -0.06 0.00 0.10 -0.06 0.00 -0.51 0.05 0.00 4 1 -0.18 -0.24 0.00 0.30 0.36 0.00 0.22 0.34 0.00 5 1 -0.19 0.45 0.00 0.18 -0.46 0.00 -0.11 0.13 0.00 6 1 0.30 -0.03 0.00 -0.12 -0.02 0.00 0.60 -0.08 0.00 7 5 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 0.00 8 5 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.01 0.00 9 5 0.00 0.01 0.00 0.02 -0.04 0.00 -0.04 0.01 0.00 10 7 -0.01 -0.02 0.00 0.06 0.04 0.00 0.02 0.07 0.00 11 7 0.02 0.00 0.00 -0.02 -0.03 0.00 0.09 -0.02 0.00 12 7 -0.01 0.02 0.00 -0.05 0.08 0.00 -0.02 -0.04 0.00 19 20 21 A A A Frequencies -- 1245.7730 1314.0767 1400.3177 Red. masses -- 4.2984 1.4735 1.9471 Frc consts -- 3.9304 1.4991 2.2496 IR Inten -- 0.0000 0.0000 10.6680 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.23 0.00 0.15 0.20 0.00 -0.01 -0.17 0.00 2 1 -0.15 0.35 0.00 -0.20 0.47 0.00 0.25 -0.54 0.00 3 1 -0.28 0.03 0.00 -0.24 0.03 0.00 0.30 -0.11 0.00 4 1 -0.23 -0.31 0.00 -0.31 -0.41 0.00 -0.04 -0.20 0.00 5 1 0.11 -0.26 0.00 0.10 -0.22 0.00 0.20 -0.41 0.00 6 1 0.38 -0.04 0.00 0.51 -0.06 0.00 0.40 -0.11 0.00 7 5 -0.11 0.26 0.00 0.01 -0.01 0.00 -0.06 0.19 0.00 8 5 0.28 -0.03 0.00 -0.02 0.00 0.00 -0.14 -0.04 0.00 9 5 -0.17 -0.23 0.00 0.01 0.01 0.00 0.09 0.01 0.00 10 7 -0.09 -0.12 0.00 0.06 0.09 0.00 0.08 -0.03 0.00 11 7 0.14 -0.02 0.00 -0.11 0.01 0.00 -0.06 -0.05 0.00 12 7 -0.06 0.13 0.00 0.04 -0.10 0.00 -0.01 0.07 0.00 22 23 24 A A A Frequencies -- 1400.3610 1492.4722 1492.5030 Red. masses -- 1.9468 4.2408 4.2424 Frc consts -- 2.2493 5.5655 5.5679 IR Inten -- 10.6222 494.2850 494.3477 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.34 0.00 0.12 -0.16 0.00 -0.18 -0.16 0.00 2 1 -0.03 -0.15 0.00 0.11 -0.42 0.00 -0.23 0.36 0.00 3 1 -0.35 -0.03 0.00 -0.24 -0.03 0.00 -0.05 0.20 0.00 4 1 -0.37 -0.45 0.00 0.02 0.17 0.00 0.37 0.46 0.00 5 1 -0.05 -0.13 0.00 0.06 0.22 0.00 0.20 -0.10 0.00 6 1 -0.46 -0.01 0.00 0.58 -0.04 0.00 0.15 -0.11 0.00 7 5 -0.08 0.01 0.00 0.19 -0.13 0.00 0.04 0.22 0.00 8 5 0.14 -0.07 0.00 0.25 -0.08 0.00 0.09 0.16 0.00 9 5 0.10 0.17 0.00 0.17 -0.05 0.00 0.12 0.23 0.00 10 7 0.02 0.07 0.00 -0.11 0.00 0.00 -0.15 -0.23 0.00 11 7 0.05 -0.06 0.00 -0.27 0.06 0.00 -0.09 -0.08 0.00 12 7 -0.08 -0.02 0.00 -0.14 0.16 0.00 0.02 -0.21 0.00 25 26 27 A A A Frequencies -- 2639.7873 2639.8452 2649.7427 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5110 4.5112 4.5543 IR Inten -- 283.7801 283.7741 0.0047 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.42 0.00 -0.33 0.24 0.00 0.46 -0.34 0.00 2 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.09 0.80 0.00 0.07 0.57 0.00 4 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 5 1 0.65 0.28 0.00 0.37 0.16 0.00 -0.53 -0.23 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 5 -0.06 -0.03 0.00 -0.04 -0.01 0.00 0.05 0.02 0.00 8 5 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.01 -0.06 0.00 9 5 -0.05 0.04 0.00 0.03 -0.02 0.00 -0.04 0.03 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 -- 3641.9609 3643.7635 3643.8119 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4152 8.4181 8.4184 IR Inten -- 0.0124 39.7876 39.7810 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 -0.53 -0.23 0.00 0.61 0.26 0.00 0.43 0.19 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.47 -0.35 0.00 0.60 -0.44 0.00 -0.26 0.19 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 0.56 0.00 -0.01 -0.09 0.00 0.09 0.81 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 -0.03 0.03 0.00 -0.04 0.03 0.00 0.02 -0.01 0.00 11 7 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 12 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.03 -0.01 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 -- 342.52157 342.53141 685.05298 X 0.99989 -0.01494 0.00000 Y 0.01494 0.99989 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25286 0.12643 Rotational constants (GHZ): 5.26899 5.26883 2.63445 Zero-point vibrational energy 245814.0 (Joules/Mol) 58.75096 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.65 416.84 581.92 755.45 755.55 (Kelvin) 1021.72 1021.81 1053.70 1243.91 1335.02 1335.04 1348.37 1359.31 1359.35 1359.74 1513.75 1555.00 1555.03 1792.39 1890.66 2014.74 2014.80 2147.33 2147.38 3798.06 3798.14 3812.38 5239.96 5242.56 5242.63 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.065500 Sum of electronic and zero-point Energies= -242.590974 Sum of electronic and thermal Energies= -242.585764 Sum of electronic and thermal Enthalpies= -242.584820 Sum of electronic and thermal Free Energies= -242.619099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.441 72.147 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 7.166 Vibration 1 0.686 1.693 1.476 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 0.744874D-30 -30.127917 -69.372094 Total V=0 0.864536D+13 12.936783 29.788044 Vib (Bot) 0.255753D-42 -42.592179 -98.072116 Vib (Bot) 1 0.660523D+00 -0.180112 -0.414723 Vib (Bot) 2 0.660168D+00 -0.180345 -0.415261 Vib (Bot) 3 0.439241D+00 -0.357297 -0.822706 Vib (Bot) 4 0.305988D+00 -0.514296 -1.184211 Vib (Bot) 5 0.305929D+00 -0.514380 -1.184403 Vib (V=0) 0.296840D+01 0.472522 1.088022 Vib (V=0) 1 0.132843D+01 0.123338 0.283995 Vib (V=0) 2 0.132814D+01 0.123245 0.283782 Vib (V=0) 3 0.116553D+01 0.066524 0.153178 Vib (V=0) 4 0.108620D+01 0.035909 0.082684 Vib (V=0) 5 0.108617D+01 0.035897 0.082655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101485D+06 5.006403 11.527668 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001188 -0.000001046 -0.000000033 2 1 0.000000736 0.000000274 -0.000000305 3 1 0.000001033 -0.000000775 -0.000000154 4 1 0.000000000 0.000001060 -0.000000138 5 1 0.000000893 0.000001194 0.000000015 6 1 -0.000000168 -0.000000781 0.000000139 7 5 0.000003836 -0.000007708 0.000000100 8 5 -0.000001669 -0.000004218 -0.000000465 9 5 0.000006314 0.000002915 -0.000000234 10 7 0.000005546 0.000004931 0.000000431 11 7 -0.000005934 -0.000007920 -0.000000508 12 7 -0.000009400 0.000012072 0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012072 RMS 0.000003877 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 0.00863 0.01377 0.02653 0.03932 Eigenvalues --- 0.03932 0.04351 0.04720 0.04722 0.05459 Eigenvalues --- 0.05460 0.08140 0.08141 0.13845 0.16580 Eigenvalues --- 0.16583 0.17011 0.17472 0.22395 0.32869 Eigenvalues --- 0.32870 0.60009 0.60013 0.71522 0.74276 Eigenvalues --- 0.99832 0.99836 1.15174 1.15183 1.15410 Angle between quadratic step and forces= 57.66 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000001 0.000003 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.99579 0.00000 0.00000 -0.00002 -0.00001 3.99578 Y1 -3.00574 0.00000 0.00000 0.00000 0.00000 -3.00574 Z1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 X2 4.20666 0.00000 0.00000 -0.00002 -0.00002 4.20664 Y2 1.78979 0.00000 0.00000 0.00001 0.00001 1.78980 Z2 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 X3 0.60514 0.00000 0.00000 0.00003 0.00002 0.60516 Y3 4.96331 0.00000 0.00000 0.00001 0.00001 4.96332 Z3 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X4 -3.65334 0.00000 0.00000 0.00002 0.00001 -3.65332 Y4 2.74816 0.00000 0.00000 0.00000 0.00000 2.74815 Z4 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 X5 -4.60097 0.00000 0.00000 0.00000 0.00000 -4.60097 Y5 -1.95760 0.00000 0.00000 0.00004 0.00003 -1.95757 Z5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X6 -0.55328 0.00000 0.00000 -0.00001 0.00000 -0.55328 Y6 -4.53793 0.00000 0.00000 -0.00004 -0.00004 -4.53797 Z6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X7 -2.52280 0.00000 0.00000 0.00002 0.00002 -2.52278 Y7 -1.07336 -0.00001 0.00000 -0.00002 -0.00002 -1.07338 Z7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 X8 0.33183 0.00000 0.00000 -0.00001 -0.00001 0.33182 Y8 2.72144 0.00000 0.00000 0.00001 0.00001 2.72146 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X9 2.19094 0.00001 0.00000 0.00000 0.00000 2.19094 Y9 -1.64809 0.00000 0.00000 0.00001 0.00001 -1.64808 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 X10 -2.12853 0.00001 0.00000 0.00002 0.00002 -2.12851 Y10 1.60112 0.00000 0.00000 0.00000 0.00000 1.60112 Z10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X11 -0.32236 -0.00001 0.00000 -0.00001 0.00000 -0.32237 Y11 -2.64389 -0.00001 0.00000 -0.00004 -0.00004 -2.64393 Z11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X12 2.45091 -0.00001 0.00000 -0.00003 -0.00003 2.45088 Y12 1.04277 0.00001 0.00000 0.00002 0.00003 1.04279 Z12 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.013196D-10 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 11 minutes 5.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 19:00:53 2014.