Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83265/Gau-25247.inp" -scrdir="/home/scan-user-1/run/83265/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25248. 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 18-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5763232.cx1b/rwf ----------------------------------------- # 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; ------------ S8 Frequency ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.96365 -2.21944 -0.49492 S 0.88788 -2.25112 0.49503 S 2.21958 -0.96374 -0.4948 S 2.25127 0.88798 0.49486 S 0.96367 2.2194 -0.49502 S -0.8879 2.25115 0.49489 S -2.21957 0.96369 -0.4949 S -2.25129 -0.88793 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 -0.963646 -2.219440 -0.494915 2 16 0 0.887882 -2.251120 0.495033 3 16 0 2.219580 -0.963735 -0.494795 4 16 0 2.251272 0.887976 0.494858 5 16 0 0.963673 2.219402 -0.495016 6 16 0 -0.887901 2.251152 0.494885 7 16 0 -2.219566 0.963694 -0.494903 8 16 0 -2.251294 -0.887929 0.494854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099799 0.000000 3 S 3.421947 2.100128 0.000000 4 S 4.579452 3.422390 2.099822 0.000000 5 S 4.839202 4.579466 3.421939 2.100109 0.000000 6 S 4.579480 4.839820 4.579454 3.422376 2.099819 7 S 3.421941 4.579436 4.839525 4.579711 3.421960 8 S 2.100143 3.422385 4.579723 4.840138 4.579450 6 7 8 6 S 0.000000 7 S 2.100133 0.000000 8 S 3.422378 2.099794 0.000000 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 -0.962245 2.220048 0.494915 2 16 0 0.889303 2.250559 -0.495033 3 16 0 2.220188 0.962333 0.494795 4 16 0 2.250711 -0.889397 -0.494858 5 16 0 0.962272 -2.220010 0.495016 6 16 0 -0.889322 -2.250591 -0.494885 7 16 0 -2.220174 -0.962292 0.494903 8 16 0 -2.250733 0.889350 -0.494854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227902 0.6227351 0.3374308 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 1181.3867270694 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=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=69491612. 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) = -3185.55051595 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -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=69404714. 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 6.27D+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 6.43D-02. 24 vectors produced by pass 4 Test12= 2.09D-14 3.70D-09 XBig12= 3.18D-04 5.29D-03. 24 vectors produced by pass 5 Test12= 2.09D-14 3.70D-09 XBig12= 2.73D-06 4.47D-04. 24 vectors produced by pass 6 Test12= 2.09D-14 3.70D-09 XBig12= 7.18D-09 1.98D-05. 9 vectors produced by pass 7 Test12= 2.09D-14 3.70D-09 XBig12= 1.37D-11 8.61D-07. 3 vectors produced by pass 8 Test12= 2.09D-14 3.70D-09 XBig12= 2.33D-14 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 180 with 27 vectors. Isotropic polarizability for W= 0.000000 146.53 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 -88.94615 -88.94615 -88.94615 Alpha occ. eigenvalues -- -88.94614 -88.94614 -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 -- -5.97302 -5.97297 -5.97297 -5.97296 -5.96935 Alpha occ. eigenvalues -- -5.96935 -5.96934 -5.96931 -5.96931 -5.96926 Alpha occ. eigenvalues -- -5.96926 -5.96925 -5.96192 -5.96191 -5.96191 Alpha occ. eigenvalues -- -5.96191 -5.96190 -5.96190 -5.96190 -5.96189 Alpha occ. eigenvalues -- -0.88093 -0.85068 -0.85068 -0.77015 -0.77005 Alpha occ. eigenvalues -- -0.65963 -0.65963 -0.58420 -0.48067 -0.45303 Alpha occ. eigenvalues -- -0.45303 -0.41822 -0.39204 -0.39200 -0.38581 Alpha occ. eigenvalues -- -0.38580 -0.35086 -0.29765 -0.29765 -0.29066 Alpha occ. eigenvalues -- -0.29061 -0.28105 -0.28103 -0.27459 Alpha virt. eigenvalues -- -0.10511 -0.10510 -0.09396 -0.05403 -0.05394 Alpha virt. eigenvalues -- -0.05033 -0.04723 -0.04723 0.19397 0.23334 Alpha virt. eigenvalues -- 0.25268 0.25459 0.25459 0.26530 0.26541 Alpha virt. eigenvalues -- 0.27859 0.27860 0.28948 0.30994 0.32374 Alpha virt. eigenvalues -- 0.32376 0.32490 0.32490 0.34771 0.34772 Alpha virt. eigenvalues -- 0.36635 0.38435 0.38436 0.39515 0.39515 Alpha virt. eigenvalues -- 0.40254 0.43893 0.43898 0.44144 0.44144 Alpha virt. eigenvalues -- 0.46175 0.46704 0.46705 0.50890 0.50896 Alpha virt. eigenvalues -- 0.60734 0.60735 0.61042 0.62376 0.62376 Alpha virt. eigenvalues -- 0.64293 0.65925 0.65932 0.69306 0.71097 Alpha virt. eigenvalues -- 0.71104 0.71804 0.71804 0.71968 0.72296 Alpha virt. eigenvalues -- 0.72296 0.75571 0.76581 0.76751 0.76752 Alpha virt. eigenvalues -- 0.78193 0.78194 0.79005 0.79011 0.87549 Alpha virt. eigenvalues -- 0.88686 0.90533 0.90533 0.91342 0.91343 Alpha virt. eigenvalues -- 0.92911 0.92917 1.07208 1.13745 1.13746 Alpha virt. eigenvalues -- 1.16898 1.16899 1.16919 1.16937 1.20281 Alpha virt. eigenvalues -- 3.69866 3.74740 3.74740 3.86101 3.86122 Alpha virt. eigenvalues -- 3.88446 3.89803 3.89804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.971597 0.064663 -0.052006 -0.000616 0.004444 -0.000620 2 S 0.064663 15.971436 0.064596 -0.051970 -0.000620 0.004431 3 S -0.052006 0.064596 15.971599 0.064662 -0.052008 -0.000616 4 S -0.000616 -0.051970 0.064662 15.971438 0.064598 -0.051971 5 S 0.004444 -0.000620 -0.052008 0.064598 15.971589 0.064660 6 S -0.000620 0.004431 -0.000616 -0.051971 0.064660 15.971451 7 S -0.052008 -0.000616 0.004442 -0.000618 -0.052003 0.064595 8 S 0.064594 -0.051969 -0.000619 0.004429 -0.000616 -0.051972 7 8 1 S -0.052008 0.064594 2 S -0.000616 -0.051969 3 S 0.004442 -0.000619 4 S -0.000618 0.004429 5 S -0.052003 -0.000616 6 S 0.064595 -0.051972 7 S 15.971586 0.064666 8 S 0.064666 15.971441 Mulliken charges: 1 1 S -0.000048 2 S 0.000049 3 S -0.000050 4 S 0.000048 5 S -0.000044 6 S 0.000042 7 S -0.000044 8 S 0.000047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.000048 2 S 0.000049 3 S -0.000050 4 S 0.000048 5 S -0.000044 6 S 0.000042 7 S -0.000044 8 S 0.000047 APT charges: 1 1 S 0.000074 2 S -0.000044 3 S 0.000045 4 S -0.000077 5 S 0.000086 6 S -0.000065 7 S 0.000064 8 S -0.000083 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.000074 2 S -0.000044 3 S 0.000045 4 S -0.000077 5 S 0.000086 6 S -0.000065 7 S 0.000064 8 S -0.000083 Electronic spatial extent (au): = 3022.4517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.5767 YY= -104.5775 ZZ= -105.4740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2994 YY= 0.2986 ZZ= -0.5980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0001 ZZZ= 0.0020 XYY= 0.0002 XXY= -0.0002 XXZ= -0.0054 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0053 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1974.8762 YYYY= -1974.7165 ZZZZ= -295.9660 XXXY= -0.0120 XXXZ= 0.0103 YYYX= 0.0115 YYYZ= 0.0241 ZZZX= 0.0088 ZZZY= 0.0213 XXYY= -658.2595 XXZZ= -365.1518 YYZZ= -365.1221 XXYZ= 0.0080 YYXZ= 0.0034 ZZXY= -0.0001 N-N= 1.181386727069D+03 E-N=-9.930782034092D+03 KE= 3.175867981774D+03 Exact polarizability: 176.860 0.000 176.849 -0.001 -0.002 85.870 Approx polarizability: 359.071 0.000 359.042 -0.002 -0.004 162.008 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 --- -2.3879 -0.0014 0.0012 0.0014 6.3052 6.3302 Low frequencies --- 71.7033 75.2635 143.5385 Diagonal vibrational polarizability: 3.6200553 3.6189953 2.7324216 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 -- 71.7033 75.2635 143.5385 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.0969 0.1067 0.3881 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.23 0.24 -0.13 0.23 -0.27 0.28 -0.12 -0.18 2 16 0.06 0.25 0.27 0.12 0.20 0.23 0.28 0.12 -0.18 3 16 0.23 0.05 -0.24 -0.23 -0.13 0.27 0.12 0.28 0.18 4 16 -0.25 0.06 -0.27 -0.20 0.12 -0.23 -0.12 0.28 0.18 5 16 -0.05 0.23 0.24 0.13 -0.23 -0.27 -0.28 0.12 -0.18 6 16 -0.06 -0.25 0.27 -0.12 -0.20 0.23 -0.28 -0.12 -0.18 7 16 -0.23 -0.05 -0.24 0.23 0.13 0.27 -0.12 -0.28 0.18 8 16 0.25 -0.06 -0.27 0.20 -0.12 -0.23 0.12 -0.28 0.18 4 5 6 A A A Frequencies -- 144.6487 190.1980 190.2063 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.3941 0.6814 0.6815 IR Inten -- 0.0000 4.5056 4.5074 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 -0.28 -0.18 -0.20 0.18 -0.29 -0.19 -0.20 0.13 2 16 0.11 -0.28 0.19 0.19 0.20 0.29 -0.20 0.19 0.11 3 16 0.28 -0.11 0.18 0.20 -0.19 -0.13 0.18 0.20 -0.29 4 16 0.28 0.11 -0.19 -0.19 -0.20 -0.11 0.20 -0.19 0.29 5 16 0.11 0.28 -0.18 -0.20 0.18 0.29 -0.19 -0.20 -0.13 6 16 -0.11 0.28 0.19 0.19 0.20 -0.29 -0.20 0.19 -0.11 7 16 -0.28 0.11 0.18 0.20 -0.19 0.13 0.18 0.20 0.29 8 16 -0.28 -0.11 -0.19 -0.19 -0.20 0.11 0.20 -0.19 -0.29 7 8 9 A A A Frequencies -- 212.3673 243.2413 246.4293 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.8496 1.1145 1.1439 IR Inten -- 0.0000 6.0074 0.0001 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 0.30 -0.14 -0.14 0.33 0.00 -0.21 0.39 0.07 2 16 0.12 0.30 0.14 -0.13 -0.33 0.00 -0.20 -0.40 0.07 3 16 0.30 0.13 -0.14 0.33 0.14 0.00 0.21 -0.01 0.03 4 16 0.30 -0.12 0.14 -0.33 0.13 0.00 0.21 0.02 -0.03 5 16 0.13 -0.30 -0.14 0.14 -0.33 0.00 -0.21 0.39 -0.07 6 16 -0.12 -0.30 0.14 0.13 0.33 0.00 -0.20 -0.40 -0.07 7 16 -0.30 -0.13 -0.14 -0.33 -0.14 0.00 0.21 -0.01 -0.03 8 16 -0.30 0.12 0.14 0.33 -0.13 0.00 0.21 0.02 0.03 10 11 12 A A A Frequencies -- 246.4516 363.8860 394.3559 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 1.1442 2.4943 2.9295 IR Inten -- 0.0001 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.21 0.03 0.32 0.14 0.00 -0.08 0.06 0.11 2 16 -0.02 0.21 -0.03 -0.33 0.13 0.00 0.33 -0.19 0.07 3 16 -0.39 -0.21 -0.07 0.14 -0.32 0.00 -0.20 0.43 -0.01 4 16 0.40 -0.20 -0.07 0.13 0.33 0.00 -0.05 -0.30 -0.09 5 16 0.01 0.21 -0.03 -0.32 -0.14 0.00 -0.08 0.06 -0.11 6 16 -0.02 0.21 0.03 0.33 -0.13 0.00 0.33 -0.19 -0.07 7 16 -0.39 -0.21 0.07 -0.14 0.32 0.00 -0.20 0.43 0.01 8 16 0.40 -0.20 0.07 -0.13 -0.33 0.00 -0.05 -0.30 0.09 13 14 15 A A A Frequencies -- 394.3604 446.2085 446.5170 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 2.9296 3.7506 3.7558 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.43 0.20 0.01 -0.22 -0.23 -0.16 -0.30 0.02 0.18 2 16 -0.30 0.05 0.09 -0.19 0.23 -0.18 0.32 0.00 -0.16 3 16 0.06 0.08 0.11 0.23 -0.22 0.16 -0.02 -0.30 -0.18 4 16 -0.19 -0.33 0.07 -0.23 -0.19 0.18 0.00 0.32 0.16 5 16 0.43 0.20 -0.01 0.23 0.23 -0.16 0.30 -0.02 0.18 6 16 -0.30 0.05 -0.09 0.19 -0.23 -0.18 -0.32 -0.01 -0.16 7 16 0.06 0.08 -0.11 -0.23 0.23 0.16 0.02 0.30 -0.18 8 16 -0.19 -0.33 -0.07 0.23 0.19 0.18 0.00 -0.32 0.16 16 17 18 A A A Frequencies -- 450.6957 450.6986 460.5153 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 3.8264 3.8264 3.9949 IR Inten -- 2.0167 2.0168 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 0.01 -0.13 -0.01 0.22 0.37 -0.06 0.13 0.33 2 16 0.01 -0.22 0.35 0.22 0.01 -0.17 0.05 0.13 -0.33 3 16 -0.22 -0.01 -0.37 0.01 -0.22 -0.13 0.13 0.06 0.33 4 16 -0.01 0.22 0.16 -0.22 -0.01 0.35 0.13 -0.05 -0.33 5 16 0.22 0.01 0.13 -0.01 0.22 -0.37 0.05 -0.13 0.33 6 16 0.01 -0.22 -0.35 0.22 0.01 0.16 -0.05 -0.13 -0.33 7 16 -0.22 -0.01 0.37 0.01 -0.22 0.13 -0.13 -0.06 0.33 8 16 -0.01 0.22 -0.17 -0.22 -0.01 -0.35 -0.13 0.05 -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 -- 2897.831892898.088165348.47845 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00003 Z -0.00001 -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) 0.02989 0.02989 0.01619 Rotational constants (GHZ): 0.62279 0.62274 0.33743 Zero-point vibrational energy 30931.2 (Joules/Mol) 7.39272 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.16 108.29 206.52 208.12 273.65 (Kelvin) 273.66 305.55 349.97 354.56 354.59 523.55 567.39 567.40 641.99 642.44 648.45 648.45 662.58 Zero-point correction= 0.011781 (Hartree/Particle) Thermal correction to Energy= 0.022959 Thermal correction to Enthalpy= 0.023903 Thermal correction to Gibbs Free Energy= -0.026989 Sum of electronic and zero-point Energies= -3185.538735 Sum of electronic and thermal Energies= -3185.527557 Sum of electronic and thermal Enthalpies= -3185.526613 Sum of electronic and thermal Free Energies= -3185.577505 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.407 35.858 107.110 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.517 Rotational 0.889 2.981 32.174 Vibrational 12.629 29.896 32.419 Vibration 1 0.598 1.967 4.106 Vibration 2 0.599 1.966 4.011 Vibration 3 0.616 1.910 2.756 Vibration 4 0.616 1.908 2.741 Vibration 5 0.634 1.853 2.226 Vibration 6 0.634 1.853 2.226 Vibration 7 0.643 1.822 2.023 Vibration 8 0.659 1.774 1.779 Vibration 9 0.661 1.769 1.756 Vibration 10 0.661 1.769 1.756 Vibration 11 0.737 1.547 1.105 Vibration 12 0.761 1.482 0.984 Vibration 13 0.761 1.482 0.984 Vibration 14 0.805 1.369 0.807 Vibration 15 0.806 1.369 0.806 Vibration 16 0.809 1.359 0.794 Vibration 17 0.809 1.359 0.794 Vibration 18 0.818 1.338 0.765 Q Log10(Q) Ln(Q) Total Bot 0.259358D+13 12.413900 28.584060 Total V=0 0.680451D+18 17.832797 41.061532 Vib (Bot) 0.672356D-02 -2.172401 -5.002138 Vib (Bot) 1 0.287566D+01 0.458738 1.056283 Vib (Bot) 2 0.273825D+01 0.437473 1.007319 Vib (Bot) 3 0.141523D+01 0.150826 0.347289 Vib (Bot) 4 0.140393D+01 0.147346 0.339277 Vib (Bot) 5 0.105220D+01 0.022097 0.050881 Vib (Bot) 6 0.105215D+01 0.022077 0.050835 Vib (Bot) 7 0.934357D+00 -0.029487 -0.067896 Vib (Bot) 8 0.804919D+00 -0.094248 -0.217013 Vib (Bot) 9 0.793331D+00 -0.100546 -0.231515 Vib (Bot) 10 0.793251D+00 -0.100589 -0.231616 Vib (Bot) 11 0.502396D+00 -0.298954 -0.688367 Vib (Bot) 12 0.453828D+00 -0.343109 -0.790038 Vib (Bot) 13 0.453821D+00 -0.343115 -0.790052 Vib (Bot) 14 0.385501D+00 -0.413974 -0.953211 Vib (Bot) 15 0.385139D+00 -0.414383 -0.954151 Vib (Bot) 16 0.380280D+00 -0.419897 -0.966848 Vib (Bot) 17 0.380276D+00 -0.419901 -0.966857 Vib (Bot) 18 0.369185D+00 -0.432755 -0.996456 Vib (V=0) 0.176399D+04 3.246497 7.475335 Vib (V=0) 1 0.341881D+01 0.533875 1.229292 Vib (V=0) 2 0.328353D+01 0.516341 1.188918 Vib (V=0) 3 0.200095D+01 0.301237 0.693624 Vib (V=0) 4 0.199031D+01 0.298921 0.688290 Vib (V=0) 5 0.166496D+01 0.221403 0.509798 Vib (V=0) 6 0.166491D+01 0.221391 0.509772 Vib (V=0) 7 0.155973D+01 0.193049 0.444511 Vib (V=0) 8 0.144757D+01 0.160641 0.369889 Vib (V=0) 9 0.143775D+01 0.157683 0.363079 Vib (V=0) 10 0.143768D+01 0.157663 0.363032 Vib (V=0) 11 0.120880D+01 0.082355 0.189630 Vib (V=0) 12 0.117525D+01 0.070129 0.161479 Vib (V=0) 13 0.117524D+01 0.070128 0.161475 Vib (V=0) 14 0.113136D+01 0.053599 0.123417 Vib (V=0) 15 0.113114D+01 0.053515 0.123222 Vib (V=0) 16 0.112818D+01 0.052379 0.120608 Vib (V=0) 17 0.112818D+01 0.052378 0.120606 Vib (V=0) 18 0.112153D+01 0.049810 0.114693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160785D+09 8.206246 18.895581 Rotational 0.239913D+07 6.380054 14.690617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000068091 0.000022959 -0.000011875 2 16 0.000059178 0.000038577 0.000012984 3 16 -0.000025117 -0.000062265 -0.000011169 4 16 -0.000039977 0.000052151 0.000012559 5 16 0.000062728 -0.000019714 -0.000013058 6 16 -0.000057056 -0.000039320 0.000011357 7 16 0.000025208 0.000066444 -0.000012743 8 16 0.000043127 -0.000058831 0.000011947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068091 RMS 0.000040657 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 --- 0.00622 0.00685 0.02493 0.02532 0.04377 Eigenvalues --- 0.04377 0.05457 0.07159 0.07348 0.07349 Eigenvalues --- 0.16021 0.18817 0.18817 0.24090 0.24123 Eigenvalues --- 0.24577 0.24577 0.25660 Angle between quadratic step and forces= 25.98 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 -1.82103 -0.00007 0.00000 -0.00045 -0.00045 -1.82148 Y1 -4.19413 0.00002 0.00000 0.00005 0.00005 -4.19408 Z1 -0.93525 -0.00001 0.00000 0.00001 0.00001 -0.93525 X2 1.67785 0.00006 0.00000 0.00035 0.00035 1.67820 Y2 -4.25400 0.00004 0.00000 0.00030 0.00030 -4.25370 Z2 0.93548 0.00001 0.00000 0.00001 0.00001 0.93549 X3 4.19440 -0.00003 0.00000 -0.00033 -0.00033 4.19407 Y3 -1.82120 -0.00006 0.00000 -0.00032 -0.00032 -1.82152 Z3 -0.93503 -0.00001 0.00000 -0.00021 -0.00021 -0.93524 X4 4.25429 -0.00004 0.00000 -0.00058 -0.00058 4.25371 Y4 1.67803 0.00005 0.00000 0.00021 0.00021 1.67824 Z4 0.93515 0.00001 0.00000 0.00021 0.00021 0.93535 X5 1.82108 0.00006 0.00000 0.00042 0.00042 1.82150 Y5 4.19406 -0.00002 0.00000 -0.00003 -0.00003 4.19403 Z5 -0.93544 -0.00001 0.00000 0.00000 0.00000 -0.93545 X6 -1.67789 -0.00006 0.00000 -0.00033 -0.00033 -1.67822 Y6 4.25406 -0.00004 0.00000 -0.00031 -0.00031 4.25375 Z6 0.93520 0.00001 0.00000 0.00001 0.00001 0.93520 X7 -4.19437 0.00003 0.00000 0.00033 0.00033 -4.19405 Y7 1.82112 0.00007 0.00000 0.00034 0.00034 1.82146 Z7 -0.93523 -0.00001 0.00000 -0.00022 -0.00022 -0.93545 X8 -4.25433 0.00004 0.00000 0.00059 0.00059 -4.25374 Y8 -1.67794 -0.00006 0.00000 -0.00024 -0.00024 -1.67818 Z8 0.93514 0.00001 0.00000 0.00020 0.00020 0.93534 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000592 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.328200D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 4 minutes 33.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:07:25 2013.