Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83567/Gau-15667.inp" -scrdir="/home/scan-user-1/run/83567/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15668. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770878.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=2,6=9,38=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; ------------------ S8 Tight Frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17176 -1.06773 0.49481 S 0.78065 -2.29057 -0.49493 S -1.06771 -2.17177 0.4948 S -2.29059 -0.78064 -0.49486 S -2.17175 1.0677 0.49491 S -0.78066 2.2906 -0.49478 S 1.06772 2.17174 0.49491 S 2.29058 0.78067 -0.49485 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 16 0 2.171756 -1.067726 0.494805 2 16 0 0.780651 -2.290568 -0.494934 3 16 0 -1.067707 -2.171766 0.494801 4 16 0 -2.290589 -0.780641 -0.494860 5 16 0 -2.171747 1.067696 0.494909 6 16 0 -0.780660 2.290598 -0.494781 7 16 0 1.067716 2.171736 0.494914 8 16 0 2.290580 0.780671 -0.494854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100024 0.000000 3 S 3.422430 2.100028 0.000000 4 S 4.579779 3.422338 2.100023 0.000000 5 S 4.840046 4.579779 3.422429 2.100028 0.000000 6 S 4.579780 4.839915 4.579777 3.422338 2.100023 7 S 3.422429 4.579778 4.840046 4.579781 3.422430 8 S 2.100028 3.422338 4.579781 4.839918 4.579779 6 7 8 6 S 0.000000 7 S 2.100028 0.000000 8 S 3.422338 2.100024 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 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 16 0 -1.799231 1.618435 0.494805 2 16 0 -0.127851 2.416562 -0.494934 3 16 0 1.618419 1.799246 0.494801 4 16 0 2.416579 0.127836 -0.494860 5 16 0 1.799230 -1.618404 0.494909 6 16 0 0.127852 -2.416593 -0.494781 7 16 0 -1.618420 -1.799214 0.494914 8 16 0 -2.416579 -0.127867 -0.494854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6226991 0.6226986 0.3373876 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3319067652 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -3185.55050218 A.U. after 13 cycles NFock= 13 Conv=0.73D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 152 NOA= 64 NOB= 64 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=69405386. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.09D-14 3.70D-09 XBig12= 3.39D+02 6.30D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.09D-14 3.70D-09 XBig12= 6.80D+01 1.81D+00. 24 vectors produced by pass 2 Test12= 2.09D-14 3.70D-09 XBig12= 1.24D+00 3.12D-01. 24 vectors produced by pass 3 Test12= 2.09D-14 3.70D-09 XBig12= 4.41D-02 6.41D-02. 24 vectors produced by pass 4 Test12= 2.09D-14 3.70D-09 XBig12= 3.18D-04 4.96D-03. 24 vectors produced by pass 5 Test12= 2.09D-14 3.70D-09 XBig12= 2.74D-06 4.19D-04. 24 vectors produced by pass 6 Test12= 2.09D-14 3.70D-09 XBig12= 7.21D-09 1.98D-05. 8 vectors produced by pass 7 Test12= 2.09D-14 3.70D-09 XBig12= 1.38D-11 8.55D-07. 3 vectors produced by pass 8 Test12= 2.09D-14 3.70D-09 XBig12= 2.31D-14 5.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 179 with 27 vectors. Isotropic polarizability for W= 0.000000 146.54 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.94616 -88.94616 -88.94616 -88.94616 -88.94616 Alpha occ. eigenvalues -- -88.94615 -88.94615 -88.94614 -8.00803 -8.00803 Alpha occ. eigenvalues -- -8.00801 -8.00801 -8.00798 -8.00798 -8.00797 Alpha occ. eigenvalues -- -8.00794 -5.97310 -5.97309 -5.97309 -5.97303 Alpha occ. eigenvalues -- -5.97303 -5.97297 -5.97297 -5.97297 -5.96936 Alpha occ. eigenvalues -- -5.96936 -5.96934 -5.96932 -5.96931 -5.96927 Alpha occ. eigenvalues -- -5.96927 -5.96926 -5.96192 -5.96192 -5.96191 Alpha occ. eigenvalues -- -5.96191 -5.96191 -5.96191 -5.96190 -5.96190 Alpha occ. eigenvalues -- -0.88091 -0.85066 -0.85066 -0.77009 -0.77009 Alpha occ. eigenvalues -- -0.65963 -0.65963 -0.58420 -0.48067 -0.45301 Alpha occ. eigenvalues -- -0.45301 -0.41821 -0.39201 -0.39200 -0.38579 Alpha occ. eigenvalues -- -0.38579 -0.35086 -0.29764 -0.29764 -0.29064 Alpha occ. eigenvalues -- -0.29064 -0.28106 -0.28106 -0.27456 Alpha virt. eigenvalues -- -0.10513 -0.10513 -0.09398 -0.05402 -0.05400 Alpha virt. eigenvalues -- -0.05032 -0.04722 -0.04722 0.19395 0.23333 Alpha virt. eigenvalues -- 0.25270 0.25456 0.25456 0.26536 0.26536 Alpha virt. eigenvalues -- 0.27860 0.27860 0.28946 0.30992 0.32374 Alpha virt. eigenvalues -- 0.32374 0.32487 0.32487 0.34770 0.34770 Alpha virt. eigenvalues -- 0.36636 0.38434 0.38434 0.39514 0.39514 Alpha virt. eigenvalues -- 0.40254 0.43895 0.43897 0.44144 0.44144 Alpha virt. eigenvalues -- 0.46170 0.46704 0.46704 0.50890 0.50890 Alpha virt. eigenvalues -- 0.60738 0.60738 0.61043 0.62376 0.62376 Alpha virt. eigenvalues -- 0.64296 0.65927 0.65928 0.69307 0.71095 Alpha virt. eigenvalues -- 0.71096 0.71801 0.71801 0.71964 0.72292 Alpha virt. eigenvalues -- 0.72292 0.75568 0.76581 0.76750 0.76750 Alpha virt. eigenvalues -- 0.78191 0.78191 0.79003 0.79005 0.87546 Alpha virt. eigenvalues -- 0.88682 0.90531 0.90531 0.91339 0.91339 Alpha virt. eigenvalues -- 0.92910 0.92911 1.07206 1.13742 1.13742 Alpha virt. eigenvalues -- 1.16891 1.16891 1.16922 1.16923 1.20272 Alpha virt. eigenvalues -- 3.69871 3.74743 3.74743 3.86109 3.86110 Alpha virt. eigenvalues -- 3.88446 3.89802 3.89802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.971449 0.064635 -0.051968 -0.000617 0.004434 -0.000618 2 S 0.064635 15.971466 0.064650 -0.051974 -0.000618 0.004436 3 S -0.051968 0.064650 15.971449 0.064635 -0.051968 -0.000617 4 S -0.000617 -0.051974 0.064635 15.971466 0.064650 -0.051974 5 S 0.004434 -0.000618 -0.051968 0.064650 15.971449 0.064635 6 S -0.000618 0.004436 -0.000617 -0.051974 0.064635 15.971466 7 S -0.051968 -0.000617 0.004434 -0.000618 -0.051968 0.064650 8 S 0.064650 -0.051974 -0.000618 0.004435 -0.000617 -0.051974 7 8 1 S -0.051968 0.064650 2 S -0.000617 -0.051974 3 S 0.004434 -0.000618 4 S -0.000618 0.004435 5 S -0.051968 -0.000617 6 S 0.064650 -0.051974 7 S 15.971449 0.064635 8 S 0.064635 15.971465 Mulliken charges: 1 1 S 0.000003 2 S -0.000003 3 S 0.000003 4 S -0.000003 5 S 0.000003 6 S -0.000003 7 S 0.000003 8 S -0.000003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000003 2 S -0.000003 3 S 0.000003 4 S -0.000003 5 S 0.000003 6 S -0.000003 7 S 0.000003 8 S -0.000003 APT charges: 1 1 S -0.000024 2 S 0.000024 3 S -0.000024 4 S 0.000024 5 S -0.000024 6 S 0.000024 7 S -0.000024 8 S 0.000024 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.000024 2 S 0.000024 3 S -0.000024 4 S 0.000024 5 S -0.000024 6 S 0.000024 7 S -0.000024 8 S 0.000024 Electronic spatial extent (au): = 3022.7708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.5758 YY= -104.5758 ZZ= -105.4756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2999 YY= 0.2999 ZZ= -0.5999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0007 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0010 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1975.0005 YYYY= -1974.9990 ZZZZ= -295.9393 XXXY= -0.0006 XXXZ= -0.0003 YYYX= 0.0006 YYYZ= 0.0279 ZZZX= -0.0003 ZZZY= 0.0253 XXYY= -658.3302 XXZZ= -365.1759 YYZZ= -365.1756 XXYZ= 0.0093 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.181331906765D+03 E-N=-9.930671663528D+03 KE= 3.175867154400D+03 Exact polarizability: 176.873 0.000 176.873 0.000 -0.003 85.873 Approx polarizability: 359.136 0.000 359.136 0.000 -0.006 162.000 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 --- -3.7100 -3.7087 -0.3762 0.0026 0.0038 0.0042 Low frequencies --- 73.0568 73.3118 143.8342 Diagonal vibrational polarizability: 3.6233727 3.6233676 2.7328835 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 -- 73.0568 73.3118 143.8342 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.1005 0.1012 0.3897 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.08 0.06 0.26 -0.22 0.35 -0.25 -0.16 0.06 2 16 -0.03 0.34 0.35 -0.05 -0.06 -0.06 -0.06 -0.30 0.25 3 16 0.08 0.01 -0.06 0.22 0.26 -0.35 0.16 -0.25 -0.06 4 16 -0.34 -0.03 -0.35 0.06 -0.05 0.06 0.30 -0.06 -0.25 5 16 -0.01 0.08 0.06 -0.26 0.22 0.35 0.25 0.16 0.06 6 16 0.03 -0.34 0.35 0.05 0.06 -0.06 0.06 0.30 0.25 7 16 -0.08 -0.01 -0.06 -0.22 -0.26 -0.35 -0.16 0.25 -0.06 8 16 0.34 0.03 -0.35 -0.06 0.05 0.06 -0.30 0.06 -0.25 4 5 6 A A A Frequencies -- 143.9241 189.9879 189.9880 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.3902 0.6799 0.6799 IR Inten -- 0.0000 4.5024 4.5024 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.26 -0.25 -0.27 -0.04 -0.20 0.04 -0.27 0.24 2 16 0.29 -0.06 0.06 -0.04 0.27 0.31 -0.27 -0.04 -0.03 3 16 0.26 0.17 0.25 0.27 0.04 -0.24 -0.04 0.27 -0.20 4 16 0.06 0.29 -0.06 0.04 -0.27 0.03 0.27 0.04 0.31 5 16 -0.17 0.26 -0.25 -0.27 -0.04 0.20 0.04 -0.27 -0.24 6 16 -0.29 0.06 0.06 -0.04 0.27 -0.31 -0.27 -0.04 0.03 7 16 -0.26 -0.17 0.25 0.27 0.04 0.24 -0.04 0.27 0.20 8 16 -0.06 -0.29 -0.06 0.04 -0.27 -0.03 0.27 0.04 -0.31 7 8 9 A A A Frequencies -- 212.2390 243.1671 246.4193 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.8485 1.1139 1.1439 IR Inten -- 0.0000 6.0048 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.24 0.22 -0.14 0.26 -0.24 0.00 0.30 -0.17 -0.05 2 16 -0.02 0.32 0.14 -0.02 0.35 0.00 -0.03 0.48 -0.08 3 16 0.22 0.24 -0.14 -0.24 -0.26 0.00 -0.29 -0.21 -0.06 4 16 0.32 0.02 0.14 0.35 0.02 0.00 0.02 -0.10 0.00 5 16 0.24 -0.22 -0.14 -0.26 0.24 0.00 0.30 -0.17 0.05 6 16 0.02 -0.32 0.14 0.02 -0.35 0.00 -0.03 0.48 0.08 7 16 -0.22 -0.24 -0.14 0.24 0.26 0.00 -0.29 -0.21 0.06 8 16 -0.32 -0.02 0.14 -0.35 -0.02 0.00 0.02 -0.10 0.00 10 11 12 A A A Frequencies -- 246.4195 364.7555 395.1739 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 1.1439 2.5063 2.9417 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.21 0.29 0.06 -0.24 -0.26 0.00 -0.21 -0.12 0.10 2 16 -0.10 -0.02 0.00 0.35 0.02 0.00 0.46 0.00 0.03 3 16 -0.17 -0.30 -0.05 -0.26 0.24 0.00 -0.34 0.25 -0.06 4 16 0.48 0.03 -0.08 0.02 -0.35 0.00 0.09 -0.13 -0.11 5 16 -0.21 0.29 -0.06 0.24 0.26 0.00 -0.21 -0.12 -0.10 6 16 -0.10 -0.02 0.00 -0.35 -0.02 0.00 0.46 0.00 -0.03 7 16 -0.17 -0.30 0.05 0.26 -0.24 0.00 -0.34 0.25 0.06 8 16 0.48 0.03 0.08 -0.02 0.35 0.00 0.09 -0.13 0.11 13 14 15 A A A Frequencies -- 395.1742 446.9364 447.1652 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 2.9417 3.7628 3.7667 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.25 -0.34 -0.06 -0.11 -0.30 -0.16 0.28 0.10 -0.18 2 16 0.13 0.09 -0.11 -0.27 0.13 -0.18 -0.29 -0.14 0.16 3 16 0.12 -0.21 -0.10 0.30 -0.11 0.16 -0.10 0.28 0.18 4 16 0.00 0.46 -0.03 -0.13 -0.27 0.18 0.14 -0.29 -0.16 5 16 -0.25 -0.34 0.06 0.11 0.30 -0.16 -0.28 -0.10 -0.18 6 16 0.13 0.09 0.11 0.27 -0.13 -0.18 0.29 0.14 0.16 7 16 0.12 -0.21 0.10 -0.30 0.11 0.16 0.10 -0.28 0.18 8 16 0.00 0.46 0.03 0.13 0.27 0.18 -0.14 0.29 -0.16 16 17 18 A A A Frequencies -- 451.2350 451.2352 460.9813 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 3.8355 3.8355 4.0030 IR Inten -- 2.0170 2.0171 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.21 0.06 -0.21 -0.06 0.21 0.33 -0.10 0.09 0.33 2 16 0.06 -0.21 0.38 0.21 0.06 -0.09 -0.01 0.14 -0.33 3 16 -0.21 -0.06 -0.33 0.06 -0.21 -0.21 0.09 0.10 0.33 4 16 -0.06 0.21 0.09 -0.21 -0.06 0.38 0.14 0.01 -0.33 5 16 0.21 0.06 0.21 -0.06 0.21 -0.33 0.10 -0.09 0.33 6 16 0.06 -0.21 -0.38 0.21 0.06 0.09 0.01 -0.14 -0.33 7 16 -0.21 -0.06 0.33 0.06 -0.21 0.21 -0.09 -0.10 0.33 8 16 -0.06 0.21 -0.09 -0.21 -0.06 -0.38 -0.14 -0.01 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 16 and mass 31.97207 Atom 8 has atomic number 16 and mass 31.97207 Molecular mass: 255.77657 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2898.255722898.258225349.16297 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02988 0.02988 0.01619 Rotational constants (GHZ): 0.62270 0.62270 0.33739 Zero-point vibrational energy 30953.4 (Joules/Mol) 7.39804 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.11 105.48 206.95 207.07 273.35 (Kelvin) 273.35 305.36 349.86 354.54 354.54 524.80 568.57 568.57 643.04 643.37 649.23 649.23 663.25 Zero-point correction= 0.011790 (Hartree/Particle) Thermal correction to Energy= 0.022965 Thermal correction to Enthalpy= 0.023909 Thermal correction to Gibbs Free Energy= -0.026986 Sum of electronic and zero-point Energies= -3185.538713 Sum of electronic and thermal Energies= -3185.527537 Sum of electronic and thermal Enthalpies= -3185.526593 Sum of electronic and thermal Free Energies= -3185.577488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.411 35.848 107.119 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.517 Rotational 0.889 2.981 32.174 Vibrational 12.633 29.886 32.427 Vibration 1 0.599 1.967 4.069 Vibration 2 0.599 1.967 4.062 Vibration 3 0.616 1.909 2.752 Vibration 4 0.616 1.909 2.751 Vibration 5 0.633 1.854 2.228 Vibration 6 0.633 1.854 2.228 Vibration 7 0.643 1.822 2.024 Vibration 8 0.659 1.774 1.780 Vibration 9 0.661 1.769 1.756 Vibration 10 0.661 1.769 1.756 Vibration 11 0.738 1.545 1.102 Vibration 12 0.762 1.480 0.981 Vibration 13 0.762 1.480 0.981 Vibration 14 0.806 1.368 0.805 Vibration 15 0.806 1.367 0.804 Vibration 16 0.810 1.358 0.792 Vibration 17 0.810 1.358 0.792 Vibration 18 0.819 1.337 0.763 Q Log10(Q) Ln(Q) Total Bot 0.258678D+13 12.412760 28.581436 Total V=0 0.684786D+18 17.835555 41.067882 Vib (Bot) 0.670482D-02 -2.173613 -5.004928 Vib (Bot) 1 0.282186D+01 0.450535 1.037395 Vib (Bot) 2 0.281194D+01 0.449005 1.033873 Vib (Bot) 3 0.141220D+01 0.149896 0.345149 Vib (Bot) 4 0.141128D+01 0.149614 0.344500 Vib (Bot) 5 0.105344D+01 0.022611 0.052063 Vib (Bot) 6 0.105344D+01 0.022610 0.052062 Vib (Bot) 7 0.934971D+00 -0.029202 -0.067240 Vib (Bot) 8 0.805193D+00 -0.094100 -0.216674 Vib (Bot) 9 0.793367D+00 -0.100526 -0.231470 Vib (Bot) 10 0.793366D+00 -0.100526 -0.231471 Vib (Bot) 11 0.500905D+00 -0.300245 -0.691339 Vib (Bot) 12 0.452620D+00 -0.344266 -0.792702 Vib (Bot) 13 0.452620D+00 -0.344266 -0.792703 Vib (Bot) 14 0.384647D+00 -0.414937 -0.955428 Vib (Bot) 15 0.384380D+00 -0.415240 -0.956125 Vib (Bot) 16 0.379659D+00 -0.420607 -0.968482 Vib (Bot) 17 0.379659D+00 -0.420607 -0.968483 Vib (Bot) 18 0.368670D+00 -0.433362 -0.997853 Vib (V=0) 0.177493D+04 3.249182 7.481518 Vib (V=0) 1 0.336581D+01 0.527090 1.213669 Vib (V=0) 2 0.335604D+01 0.525828 1.210763 Vib (V=0) 3 0.199810D+01 0.300618 0.692198 Vib (V=0) 4 0.199724D+01 0.300430 0.691765 Vib (V=0) 5 0.166608D+01 0.221696 0.510473 Vib (V=0) 6 0.166608D+01 0.221695 0.510473 Vib (V=0) 7 0.156027D+01 0.193199 0.444858 Vib (V=0) 8 0.144781D+01 0.160710 0.370049 Vib (V=0) 9 0.143778D+01 0.157692 0.363100 Vib (V=0) 10 0.143778D+01 0.157692 0.363100 Vib (V=0) 11 0.120775D+01 0.081976 0.188756 Vib (V=0) 12 0.117444D+01 0.069830 0.160789 Vib (V=0) 13 0.117444D+01 0.069830 0.160789 Vib (V=0) 14 0.113084D+01 0.053400 0.122957 Vib (V=0) 15 0.113067D+01 0.053337 0.122813 Vib (V=0) 16 0.112781D+01 0.052235 0.120274 Vib (V=0) 17 0.112781D+01 0.052234 0.120274 Vib (V=0) 18 0.112122D+01 0.049692 0.114420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160785D+09 8.206246 18.895581 Rotational 0.239953D+07 6.380126 14.690784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001137 0.000012613 -0.000000263 2 16 -0.000003958 -0.000005791 0.000000262 3 16 0.000012692 0.000001092 -0.000000255 4 16 -0.000005768 0.000003961 0.000000247 5 16 0.000001130 -0.000012613 -0.000000263 6 16 0.000004018 0.000005792 0.000000333 7 16 -0.000012731 -0.000001136 -0.000000357 8 16 0.000005754 -0.000003918 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012731 RMS 0.000005928 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 --- 0.00646 0.00650 0.02503 0.02506 0.04367 Eigenvalues --- 0.04367 0.05450 0.07154 0.07347 0.07347 Eigenvalues --- 0.16098 0.18895 0.18895 0.24169 0.24193 Eigenvalues --- 0.24636 0.24636 0.25712 Angle between quadratic step and forces= 27.26 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.10402 0.00000 0.00000 -0.00006 -0.00006 4.10396 Y1 -2.01771 0.00001 0.00000 0.00009 0.00009 -2.01762 Z1 0.93505 0.00000 0.00000 0.00001 0.00001 0.93505 X2 1.47522 0.00000 0.00000 -0.00003 -0.00003 1.47519 Y2 -4.32855 -0.00001 0.00000 -0.00007 -0.00007 -4.32862 Z2 -0.93529 0.00000 0.00000 0.00000 0.00000 -0.93529 X3 -2.01767 0.00001 0.00000 0.00009 0.00009 -2.01759 Y3 -4.10404 0.00000 0.00000 0.00006 0.00006 -4.10398 Z3 0.93504 0.00000 0.00000 0.00000 0.00000 0.93504 X4 -4.32859 -0.00001 0.00000 -0.00007 -0.00007 -4.32866 Y4 -1.47520 0.00000 0.00000 0.00003 0.00003 -1.47517 Z4 -0.93515 0.00000 0.00000 -0.00001 -0.00001 -0.93516 X5 -4.10401 0.00000 0.00000 0.00006 0.00006 -4.10395 Y5 2.01765 -0.00001 0.00000 -0.00009 -0.00009 2.01757 Z5 0.93524 0.00000 0.00000 0.00001 0.00001 0.93525 X6 -1.47523 0.00000 0.00000 0.00003 0.00003 -1.47520 Y6 4.32860 0.00001 0.00000 0.00007 0.00007 4.32868 Z6 -0.93500 0.00000 0.00000 0.00000 0.00000 -0.93500 X7 2.01769 -0.00001 0.00000 -0.00009 -0.00009 2.01760 Y7 4.10399 0.00000 0.00000 -0.00006 -0.00006 4.10393 Z7 0.93525 0.00000 0.00000 0.00000 0.00000 0.93526 X8 4.32857 0.00001 0.00000 0.00007 0.00007 4.32864 Y8 1.47525 0.00000 0.00000 -0.00003 -0.00003 1.47522 Z8 -0.93514 0.00000 0.00000 0.00000 0.00000 -0.93514 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.393026D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:08:35 2013.