Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71687/Gau-15083.inp -scrdir=/home/scan-user-1/run/71687/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15084. 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: EM64L-G09RevC.01 23-Sep-2011 8-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808604.cx1b/rwf ------------------------------------------------ # 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; -------------- BC5H6_FREQ_AVC -------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.4109 -0.06924 0.00006 C -0.00607 -0.0752 0.0005 C 0.74361 1.10585 0. C -1.47012 2.38423 -0.00154 C -2.11831 1.1445 -0.00095 H -1.95668 -1.01451 0.0005 H 0.49633 -1.05018 0.0013 H 1.83345 0.98525 0.00044 H 0.65185 3.50301 -0.00156 H -2.11954 3.26772 -0.00232 H -3.21386 1.09206 -0.00127 B 0.04239 2.44751 -0.00108 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 6 0 -1.410898 -0.069236 0.000059 2 6 0 -0.006065 -0.075203 0.000503 3 6 0 0.743610 1.105854 0.000000 4 6 0 -1.470121 2.384229 -0.001537 5 6 0 -2.118307 1.144495 -0.000946 6 1 0 -1.956676 -1.014512 0.000498 7 1 0 0.496325 -1.050181 0.001297 8 1 0 1.833451 0.985250 0.000440 9 1 0 0.651845 3.503010 -0.001563 10 1 0 -2.119540 3.267723 -0.002315 11 1 0 -3.213861 1.092064 -0.001265 12 5 0 0.042391 2.447509 -0.001084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404846 0.000000 3 C 2.454127 1.398895 0.000000 4 C 2.454180 2.862214 2.556335 0.000000 5 C 1.404839 2.439105 2.862178 1.398959 0.000000 6 H 1.091522 2.164991 3.433292 3.433392 2.165049 7 H 2.144704 1.096804 2.170170 3.957536 3.413636 8 H 3.411413 2.123295 1.096494 3.587581 3.954966 9 H 4.125028 3.638194 2.398912 2.398835 3.638177 10 H 3.411374 3.954989 3.587661 1.096498 2.123229 11 H 2.144597 3.413572 3.957495 2.170327 1.096808 12 B 2.906210 2.523178 1.513852 1.513835 2.523185 6 7 8 9 10 6 H 0.000000 7 H 2.453260 0.000000 8 H 4.285337 2.435341 0.000000 9 H 5.216550 4.555847 2.781243 0.000000 10 H 4.285332 5.048471 4.564628 2.781355 0.000000 11 H 2.453198 4.284239 5.048442 4.555913 2.435371 12 B 3.997732 3.527024 2.312163 1.218818 2.312293 11 12 11 H 0.000000 12 B 3.527096 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5136017 5.3392765 2.7125195 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 188.3878467173 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= 3.05D+03 ExpMxC= 4.57D+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=27462847. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020524302 A.U. after 13 cycles Convg = 0.6169D-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=27181071. 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= 1.11D+02 6.55D+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= 1.91D+01 1.41D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.21D-01 7.41D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.65D-04 3.34D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.25D-07 7.79D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.73D-10 2.74D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.40D-13 5.64D-08. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 65.46 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 -- -9.98368 -9.98366 -9.97439 -9.94504 -9.94503 Alpha occ. eigenvalues -- -6.47339 -0.60443 -0.51958 -0.46082 -0.36658 Alpha occ. eigenvalues -- -0.32171 -0.28951 -0.20928 -0.20382 -0.19010 Alpha occ. eigenvalues -- -0.16880 -0.13214 -0.09143 -0.08384 -0.03494 Alpha occ. eigenvalues -- 0.01096 Alpha virt. eigenvalues -- 0.21467 0.23261 0.26835 0.31522 0.33517 Alpha virt. eigenvalues -- 0.35292 0.35782 0.37034 0.41027 0.45242 Alpha virt. eigenvalues -- 0.48960 0.50932 0.51679 0.61215 0.61784 Alpha virt. eigenvalues -- 0.67929 0.69114 0.73794 0.76095 0.78812 Alpha virt. eigenvalues -- 0.80227 0.80428 0.81756 0.82621 0.83763 Alpha virt. eigenvalues -- 0.85619 0.86861 0.93701 0.98970 1.00627 Alpha virt. eigenvalues -- 1.01171 1.03262 1.03472 1.05590 1.11363 Alpha virt. eigenvalues -- 1.13430 1.16369 1.18829 1.26627 1.28277 Alpha virt. eigenvalues -- 1.30633 1.39438 1.39749 1.40921 1.48872 Alpha virt. eigenvalues -- 1.55982 1.58300 1.61769 1.62216 1.63738 Alpha virt. eigenvalues -- 1.75595 1.84676 1.86819 2.00440 2.07039 Alpha virt. eigenvalues -- 2.07270 2.08989 2.11666 2.11800 2.15294 Alpha virt. eigenvalues -- 2.18649 2.20395 2.28169 2.36382 2.45653 Alpha virt. eigenvalues -- 2.48184 2.50355 2.52106 2.53011 2.53709 Alpha virt. eigenvalues -- 2.58757 2.59191 2.60353 2.66660 2.66845 Alpha virt. eigenvalues -- 2.67707 2.73918 2.74827 2.77961 2.81035 Alpha virt. eigenvalues -- 2.88113 2.92012 2.93159 3.13353 3.19477 Alpha virt. eigenvalues -- 3.24216 3.31685 3.41584 3.42254 3.50884 Alpha virt. eigenvalues -- 3.62025 3.66331 3.86854 4.07598 4.38415 Alpha virt. eigenvalues -- 4.41722 4.61093 4.68183 4.95153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990247 0.528390 -0.037419 -0.037411 0.528421 0.340045 2 C 0.528390 4.860409 0.574426 -0.031095 -0.039722 -0.054975 3 C -0.037419 0.574426 4.812374 -0.011718 -0.031087 0.006207 4 C -0.037411 -0.031095 -0.011718 4.812475 0.574400 0.006206 5 C 0.528421 -0.039722 -0.031087 0.574400 4.860450 -0.054975 6 H 0.340045 -0.054975 0.006207 0.006206 -0.054975 0.803921 7 H -0.070278 0.322501 -0.052747 0.000213 0.007308 -0.009990 8 H 0.008781 -0.043560 0.310816 0.003111 0.000826 -0.000283 9 H 0.001597 0.001133 -0.026328 -0.026333 0.001133 0.000012 10 H 0.008779 0.000827 0.003110 0.310816 -0.043559 -0.000283 11 H -0.070274 0.007308 0.000213 -0.052736 0.322491 -0.009989 12 B -0.078335 -0.017293 0.559871 0.559834 -0.017294 0.000677 7 8 9 10 11 12 1 C -0.070278 0.008781 0.001597 0.008779 -0.070274 -0.078335 2 C 0.322501 -0.043560 0.001133 0.000827 0.007308 -0.017293 3 C -0.052747 0.310816 -0.026328 0.003110 0.000213 0.559871 4 C 0.000213 0.003111 -0.026333 0.310816 -0.052736 0.559834 5 C 0.007308 0.000826 0.001133 -0.043559 0.322491 -0.017294 6 H -0.009990 -0.000283 0.000012 -0.000283 -0.009989 0.000677 7 H 0.836464 -0.016075 -0.000190 0.000018 -0.000269 0.009137 8 H -0.016075 0.840463 -0.002387 -0.000154 0.000018 -0.060649 9 H -0.000190 -0.002387 0.958392 -0.002387 -0.000190 0.320617 10 H 0.000018 -0.000154 -0.002387 0.840445 -0.016071 -0.060628 11 H -0.000269 0.000018 -0.000190 -0.016071 0.836449 0.009135 12 B 0.009137 -0.060649 0.320617 -0.060628 0.009135 3.844526 Mulliken atomic charges: 1 1 C -0.112543 2 C -0.108348 3 C -0.107718 4 C -0.107760 5 C -0.108393 6 H -0.026573 7 H -0.026092 8 H -0.040907 9 H -0.225069 10 H -0.040914 11 H -0.026084 12 B -0.069598 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139116 2 C -0.134441 3 C -0.148625 4 C -0.148674 5 C -0.134477 12 B -0.294667 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C -0.261491 2 C 0.134922 3 C -0.221446 4 C -0.221487 5 C 0.135063 6 H -0.072928 7 H -0.095679 8 H -0.092755 9 H -0.278946 10 H -0.092757 11 H -0.095664 12 B 0.163169 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.334419 2 C 0.039243 3 C -0.314201 4 C -0.314245 5 C 0.039399 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115777 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 768.4156 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0521 Y= -7.8499 Z= 0.0035 Tot= 8.1137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8308 YY= -59.9990 ZZ= -41.9707 XY= 1.4343 XZ= -0.0012 YZ= 0.0083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4360 YY= -10.7322 ZZ= 7.2962 XY= 1.4343 XZ= -0.0012 YZ= 0.0083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 89.3292 YYY= -200.3974 ZZZ= 0.0641 XYY= 27.9288 XXY= -55.9822 XXZ= 0.0245 XZZ= 29.0590 YZZ= -49.3199 YYZ= 0.0461 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.8967 YYYY= -888.5151 ZZZZ= -47.1610 XXXY= 103.1397 XXXZ= -0.0933 YYYX= 87.5162 YYYZ= 0.2527 ZZZX= -0.0965 ZZZY= 0.1835 XXYY= -215.6524 XXZZ= -91.5915 YYZZ= -130.4795 XXYZ= 0.0651 YYXZ= -0.0279 ZZXY= 33.2364 N-N= 1.883878467173D+02 E-N=-8.922098201698D+02 KE= 2.169361226038D+02 Exact polarizability: 84.065 1.214 85.467 0.018 -0.037 26.838 Approx polarizability: 137.988 2.562 140.947 0.030 -0.064 40.281 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 --- -17.4214 -3.4426 -0.0008 -0.0005 0.0002 10.4928 Low frequencies --- 370.7426 404.4178 565.0823 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 -- 370.7422 404.4177 565.0823 Red. masses -- 2.6893 3.2162 5.7685 Frc consts -- 0.2178 0.3099 1.0853 IR Inten -- 2.3162 0.0004 0.1571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 0.00 0.00 -0.12 0.07 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.22 -0.09 0.30 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.23 0.30 0.07 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.23 0.09 -0.30 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.22 -0.31 -0.07 0.00 6 1 0.00 0.00 0.38 0.00 0.00 0.01 0.18 -0.11 0.00 7 1 0.00 0.00 -0.21 0.00 0.00 0.52 -0.23 0.22 0.00 8 1 0.00 0.00 -0.34 0.00 0.00 -0.36 0.26 -0.22 0.00 9 1 0.00 0.00 0.62 0.00 0.00 0.01 -0.25 0.15 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.35 0.32 -0.12 0.00 11 1 0.00 0.00 -0.19 0.00 0.00 -0.52 -0.31 0.08 0.00 12 5 0.00 0.00 0.25 0.00 0.00 0.00 0.14 -0.08 0.00 4 5 6 A A A Frequencies -- 568.2075 607.1991 710.4403 Red. masses -- 6.2898 1.4166 2.2853 Frc consts -- 1.1965 0.3077 0.6796 IR Inten -- 0.0898 11.4830 3.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.28 0.00 0.00 0.00 0.12 0.00 0.00 0.14 2 6 0.19 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 3 6 0.24 -0.15 0.00 0.00 0.00 0.10 0.00 0.00 0.09 4 6 -0.25 0.13 0.00 0.00 0.00 0.10 0.00 0.00 0.09 5 6 -0.15 0.13 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 6 1 0.16 0.27 0.00 0.00 0.00 -0.28 0.00 0.00 0.59 7 1 -0.10 -0.22 0.00 0.00 0.00 -0.45 0.00 0.00 0.08 8 1 0.26 0.10 0.00 0.00 0.00 -0.31 0.00 0.00 0.50 9 1 -0.19 -0.32 0.00 0.00 0.00 -0.54 0.00 0.00 0.18 10 1 -0.05 0.27 0.00 0.00 0.00 -0.31 0.00 0.00 0.50 11 1 -0.14 -0.19 0.00 0.00 0.00 -0.45 0.00 0.00 0.08 12 5 -0.19 -0.33 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 755.6999 814.0612 873.6748 Red. masses -- 1.2434 1.2464 1.4368 Frc consts -- 0.4184 0.4867 0.6462 IR Inten -- 7.0993 0.0003 27.9184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 3 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 5 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 6 1 0.00 0.00 -0.82 0.00 0.00 0.01 0.00 0.00 0.19 7 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 8 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 9 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 10 1 0.00 0.00 0.29 0.00 0.00 0.56 0.00 0.00 -0.29 11 1 0.00 0.00 -0.08 0.00 0.00 0.42 0.00 0.00 -0.28 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 906.1469 918.1598 950.7383 Red. masses -- 3.5277 1.2949 6.0067 Frc consts -- 1.7066 0.6432 3.1989 IR Inten -- 0.1107 0.8776 0.3367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 0.00 0.02 -0.01 0.00 -0.11 -0.19 0.00 2 6 -0.02 -0.06 0.00 0.00 0.07 0.00 -0.18 0.31 0.00 3 6 0.24 -0.10 0.00 -0.05 0.03 0.00 0.16 0.01 0.00 4 6 -0.20 0.16 0.00 -0.05 0.03 0.00 -0.07 0.14 0.00 5 6 -0.05 -0.05 0.00 -0.06 -0.03 0.00 0.36 0.00 0.00 6 1 -0.07 -0.12 0.00 0.17 -0.10 0.00 -0.10 -0.18 0.00 7 1 -0.12 -0.13 0.00 0.06 0.10 0.00 -0.09 0.35 -0.01 8 1 0.21 -0.50 0.00 -0.05 0.12 0.00 0.11 -0.24 0.01 9 1 0.15 0.26 0.00 0.81 -0.47 0.00 -0.16 -0.27 0.00 10 1 -0.54 -0.07 0.00 -0.13 -0.02 0.00 -0.26 -0.03 -0.01 11 1 -0.05 -0.17 0.00 -0.06 -0.10 0.00 0.35 0.10 0.01 12 5 0.14 0.24 0.00 0.08 -0.05 0.00 -0.16 -0.28 0.00 13 14 15 A A A Frequencies -- 950.7680 960.0277 1012.4257 Red. masses -- 1.3072 1.1664 2.3574 Frc consts -- 0.6962 0.6334 1.4236 IR Inten -- 0.0053 1.8306 3.9277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.13 0.22 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.06 -0.11 0.07 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.05 -0.07 -0.08 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 -0.05 -0.03 -0.10 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.07 0.12 -0.06 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.32 0.13 0.23 0.00 7 1 0.00 0.00 0.55 0.00 0.00 -0.51 -0.39 -0.06 0.00 8 1 0.00 0.00 -0.46 0.00 0.00 0.37 -0.12 -0.48 0.00 9 1 0.00 0.00 0.01 0.00 0.00 -0.15 0.02 0.04 0.00 10 1 0.00 0.00 0.43 0.00 0.00 0.40 -0.36 -0.34 0.00 11 1 0.00 0.00 -0.52 0.00 0.00 -0.55 0.14 -0.37 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.05 0.00 16 17 18 A A A Frequencies -- 1084.6190 1175.5035 1179.3489 Red. masses -- 1.3591 1.0804 1.1586 Frc consts -- 0.9420 0.8796 0.9495 IR Inten -- 3.3886 0.9117 1.0063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 0.05 -0.03 0.00 0.00 0.01 0.00 2 6 0.01 -0.05 0.00 -0.04 -0.01 0.00 0.07 0.01 0.00 3 6 0.08 0.05 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 4 6 0.00 -0.09 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 5 6 0.05 0.01 0.00 -0.01 0.04 0.00 -0.02 0.06 0.00 6 1 -0.37 0.21 0.00 0.63 -0.36 0.00 0.00 0.01 0.00 7 1 -0.19 -0.17 0.00 -0.39 -0.20 0.00 0.49 0.24 0.00 8 1 0.13 0.53 0.00 0.01 0.19 0.00 -0.08 -0.44 0.00 9 1 0.22 -0.13 0.00 -0.08 0.05 0.00 -0.01 -0.02 0.00 10 1 -0.39 -0.38 0.00 -0.16 -0.11 0.00 -0.34 -0.28 0.00 11 1 0.05 0.25 0.00 -0.03 0.44 0.00 -0.04 0.54 0.00 12 5 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1228.4134 1333.4400 1448.7774 Red. masses -- 2.3694 2.2987 1.9957 Frc consts -- 2.1065 2.4081 2.4680 IR Inten -- 1.3773 30.6582 9.1827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.14 -0.08 0.00 -0.02 -0.04 0.00 2 6 0.07 0.03 0.00 -0.06 -0.07 0.00 0.07 -0.05 0.00 3 6 0.07 -0.06 0.00 0.01 0.19 0.00 0.00 0.18 0.00 4 6 0.09 -0.03 0.00 -0.16 -0.11 0.00 0.16 0.09 0.00 5 6 0.01 -0.07 0.00 0.03 0.09 0.00 -0.08 0.03 0.00 6 1 0.06 -0.03 0.00 -0.27 0.15 0.00 -0.03 -0.05 0.00 7 1 -0.21 -0.12 0.00 -0.34 -0.22 0.00 -0.32 -0.26 0.00 8 1 0.04 -0.42 0.00 -0.05 -0.47 0.00 -0.08 -0.52 0.00 9 1 0.54 -0.31 0.00 0.14 -0.08 0.00 -0.06 -0.11 0.00 10 1 0.38 0.18 0.00 0.38 0.28 0.00 -0.41 -0.33 0.00 11 1 0.00 0.24 0.00 0.02 0.40 0.00 -0.07 -0.40 0.00 12 5 -0.28 0.16 0.00 0.04 -0.02 0.00 -0.05 -0.08 0.00 22 23 24 A A A Frequencies -- 1463.0892 1565.6818 1591.8062 Red. masses -- 2.0513 4.2036 4.2764 Frc consts -- 2.5871 6.0712 6.3842 IR Inten -- 13.7842 7.3582 40.1276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.33 -0.19 0.00 -0.08 -0.14 0.00 2 6 -0.13 -0.13 0.00 -0.20 0.07 0.00 0.25 0.19 0.00 3 6 0.08 0.06 0.00 0.06 -0.14 0.00 -0.10 -0.16 0.00 4 6 -0.01 -0.10 0.00 0.15 0.02 0.00 -0.08 -0.17 0.00 5 6 0.05 0.17 0.00 -0.16 0.14 0.00 0.03 0.31 0.00 6 1 0.49 -0.28 0.00 -0.54 0.31 0.00 -0.09 -0.16 0.00 7 1 0.48 0.18 0.00 0.05 0.21 0.00 -0.52 -0.23 0.00 8 1 0.09 -0.02 0.00 0.10 0.31 0.00 -0.09 0.03 0.00 9 1 0.18 -0.10 0.00 0.08 -0.04 0.00 0.03 0.04 0.00 10 1 0.06 -0.07 0.00 -0.22 -0.24 0.00 0.07 -0.07 0.00 11 1 0.09 -0.51 0.00 -0.15 -0.15 0.00 0.06 -0.57 0.00 12 5 -0.07 0.04 0.00 -0.13 0.07 0.00 0.03 0.05 0.00 25 26 27 A A A Frequencies -- 2444.7879 3030.1263 3032.5570 Red. masses -- 1.0947 1.0789 1.0825 Frc consts -- 3.8551 5.8363 5.8655 IR Inten -- 369.3910 105.2233 0.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 3 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 6 1 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.25 0.48 0.00 0.25 -0.47 0.00 8 1 -0.03 -0.01 0.00 0.42 -0.05 0.00 -0.47 0.05 0.00 9 1 0.50 0.86 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.03 0.00 -0.25 0.35 0.00 -0.27 0.38 0.00 11 1 0.00 0.00 0.00 0.55 0.02 0.00 0.52 0.02 0.00 12 5 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3062.7844 3064.4039 3117.0153 Red. masses -- 1.0927 1.0886 1.0928 Frc consts -- 6.0395 6.0228 6.2555 IR Inten -- 378.4733 13.5135 111.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.04 -0.07 0.00 2 6 -0.02 0.04 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 3 6 -0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 4 6 -0.03 0.04 0.00 0.03 -0.04 0.00 0.00 0.01 0.00 5 6 -0.04 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 6 1 -0.01 0.00 0.00 0.15 0.26 0.00 0.47 0.81 0.00 7 1 0.21 -0.41 0.00 0.18 -0.34 0.00 -0.11 0.20 0.00 8 1 0.52 -0.05 0.00 0.56 -0.06 0.00 -0.09 0.01 0.00 9 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 10 1 0.31 -0.44 0.00 -0.32 0.44 0.00 0.05 -0.07 0.00 11 1 0.47 0.02 0.00 -0.37 -0.02 0.00 0.23 0.01 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.32528 338.01231 665.33759 X 0.86588 0.50024 -0.00032 Y -0.50024 0.86588 0.00064 Z 0.00060 -0.00039 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26461 0.25624 0.13018 Rotational constants (GHZ): 5.51360 5.33928 2.71252 Zero-point vibrational energy 246371.8 (Joules/Mol) 58.88427 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 533.41 581.87 813.03 817.52 873.62 (Kelvin) 1022.16 1087.28 1171.25 1257.02 1303.74 1321.03 1367.90 1367.94 1381.26 1456.65 1560.52 1691.29 1696.82 1767.41 1918.52 2084.46 2105.06 2252.66 2290.25 3517.50 4359.67 4363.17 4406.66 4408.99 4484.68 Zero-point correction= 0.093838 (Hartree/Particle) Thermal correction to Energy= 0.098541 Thermal correction to Enthalpy= 0.099485 Thermal correction to Gibbs Free Energy= 0.066192 Sum of electronic and zero-point Energies= -218.926686 Sum of electronic and thermal Energies= -218.921983 Sum of electronic and thermal Enthalpies= -218.921039 Sum of electronic and thermal Free Energies= -218.954333 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.836 18.846 70.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.801 Vibrational 60.058 12.884 5.330 Vibration 1 0.743 1.532 1.077 Vibration 2 0.770 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.508 Vibration 5 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.358123D-30 -30.445967 -70.104431 Total V=0 0.520535D+13 12.716450 29.280708 Vib (Bot) 0.138689D-42 -42.857958 -98.684095 Vib (Bot) 1 0.490818D+00 -0.309080 -0.711683 Vib (Bot) 2 0.439294D+00 -0.357245 -0.822587 Vib (Bot) 3 0.273681D+00 -0.562755 -1.295792 Vib (Bot) 4 0.271341D+00 -0.566485 -1.304380 Vib (Bot) 5 0.244093D+00 -0.612444 -1.410206 Vib (V=0) 0.201586D+01 0.304459 0.701044 Vib (V=0) 1 0.120064D+01 0.079414 0.182858 Vib (V=0) 2 0.116557D+01 0.066537 0.153207 Vib (V=0) 3 0.107000D+01 0.029384 0.067660 Vib (V=0) 4 0.106888D+01 0.028929 0.066612 Vib (V=0) 5 0.105640D+01 0.023829 0.054867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971233D+05 4.987323 11.483737 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252575 -0.000438842 -0.000000971 2 6 0.000380664 0.000200561 0.000002441 3 6 -0.000387147 -0.000013163 -0.000000658 4 6 0.000189072 -0.000350048 0.000000600 5 6 -0.000025688 0.000448010 -0.000000375 6 1 -0.000015529 -0.000011395 -0.000000371 7 1 -0.000062477 -0.000097239 -0.000000306 8 1 0.000154449 -0.000102942 -0.000000470 9 1 -0.000037763 -0.000083057 0.000000260 10 1 -0.000152369 0.000093108 -0.000000065 11 1 -0.000051662 -0.000086056 0.000000254 12 5 0.000261025 0.000441061 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448010 RMS 0.000190931 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 --- 0.01109 0.01511 0.02379 0.02970 0.03445 Eigenvalues --- 0.04723 0.05131 0.05614 0.05848 0.06290 Eigenvalues --- 0.06753 0.08433 0.09281 0.14862 0.15597 Eigenvalues --- 0.17167 0.17540 0.17892 0.24055 0.32174 Eigenvalues --- 0.35485 0.54223 0.56524 0.75523 0.76911 Eigenvalues --- 0.85854 0.98172 0.98636 1.12566 1.16717 Angle between quadratic step and forces= 58.32 degrees. Linear search not attempted -- first point. TrRot= 0.000077 0.000130 0.000002 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.66621 -0.00025 0.00000 -0.00066 -0.00058 -2.66679 Y1 -0.13084 -0.00044 0.00000 -0.00116 -0.00104 -0.13187 Z1 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X2 -0.01146 0.00038 0.00000 -0.00007 0.00000 -0.01146 Y2 -0.14211 0.00020 0.00000 0.00033 0.00046 -0.14165 Z2 0.00095 0.00000 0.00000 0.00002 0.00002 0.00097 X3 1.40522 -0.00039 0.00000 -0.00075 -0.00067 1.40455 Y3 2.08976 -0.00001 0.00000 0.00058 0.00071 2.09047 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.77813 0.00019 0.00000 0.00085 0.00092 -2.77720 Y4 4.50554 -0.00035 0.00000 -0.00042 -0.00030 4.50524 Z4 -0.00290 0.00000 0.00000 0.00001 0.00001 -0.00290 X5 -4.00302 -0.00003 0.00000 0.00028 0.00035 -4.00267 Y5 2.16278 0.00045 0.00000 0.00008 0.00020 2.16298 Z5 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 X6 -3.69758 -0.00002 0.00000 -0.00064 -0.00056 -3.69814 Y6 -1.91715 -0.00001 0.00000 -0.00113 -0.00100 -1.91815 Z6 0.00094 0.00000 0.00000 -0.00002 -0.00002 0.00092 X7 0.93792 -0.00006 0.00000 -0.00039 -0.00031 0.93761 Y7 -1.98455 -0.00010 0.00000 -0.00003 0.00010 -1.98445 Z7 0.00245 0.00000 0.00000 0.00001 0.00001 0.00247 X8 3.46472 0.00015 0.00000 -0.00038 -0.00030 3.46442 Y8 1.86185 -0.00010 0.00000 -0.00162 -0.00148 1.86037 Z8 0.00083 0.00000 0.00000 -0.00002 -0.00002 0.00081 X9 1.23181 -0.00004 0.00000 0.00079 0.00085 1.23266 Y9 6.61973 -0.00008 0.00000 0.00134 0.00147 6.62120 Z9 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00296 X10 -4.00535 -0.00015 0.00000 -0.00114 -0.00107 -4.00642 Y10 6.17510 0.00009 0.00000 -0.00112 -0.00100 6.17410 Z10 -0.00437 0.00000 0.00000 0.00001 0.00001 -0.00436 X11 -6.07332 -0.00005 0.00000 0.00013 0.00020 -6.07312 Y11 2.06370 -0.00009 0.00000 -0.00031 -0.00019 2.06351 Z11 -0.00239 0.00000 0.00000 -0.00001 -0.00001 -0.00240 X12 0.08011 0.00026 0.00000 0.00111 0.00118 0.08129 Y12 4.62512 0.00044 0.00000 0.00193 0.00206 4.62718 Z12 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 8 00:08:47 2013.