Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83690/Gau-26445.inp" -scrdir="/home/scan-user-1/run/83690/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26446. 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.5771723.cx1b/rwf --------------------------------------------------------------------- # freq b3lyp/6-311g(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=4,6=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; ---------------------------- S4(NH)4 Gaps Frequency 6311G ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.47473 -2.09214 -0.25063 S -2.09216 -0.47473 -0.25056 S -0.47473 2.09216 -0.25049 S 2.09215 0.47474 -0.25055 N -1.0438 -1.65655 0.38569 N 1.0438 1.65653 0.38578 N -1.65654 1.04379 0.38577 N 1.65655 -1.04382 0.38569 H -2.00877 1.2657 1.30883 H 1.26574 2.00873 1.30885 H -1.26572 -2.00881 1.30874 H 2.00878 -1.26579 1.30873 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 0.474730 -2.092140 -0.250628 2 16 0 -2.092156 -0.474726 -0.250555 3 16 0 -0.474733 2.092156 -0.250491 4 16 0 2.092153 0.474741 -0.250550 5 7 0 -1.043800 -1.656550 0.385686 6 7 0 1.043804 1.656525 0.385778 7 7 0 -1.656541 1.043792 0.385770 8 7 0 1.656545 -1.043817 0.385685 9 1 0 -2.008769 1.265704 1.308834 10 1 0 1.265741 2.008725 1.308847 11 1 0 -1.265724 -2.008805 1.308737 12 1 0 2.008782 -1.265785 1.308733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 3.033963 0.000000 3 S 4.290666 3.033964 0.000000 4 S 3.033964 4.290679 3.033964 0.000000 5 N 1.703105 1.703103 3.844653 3.844658 0.000000 6 N 3.844652 3.844658 1.703105 1.703104 3.915936 7 N 3.844657 1.703105 1.703105 3.844662 2.768989 8 N 1.703104 3.844662 3.844658 1.703105 2.768990 9 H 4.458117 2.338321 2.338329 4.458123 3.212933 10 H 4.458111 4.458109 2.338321 2.338329 4.429497 11 H 2.338321 2.338328 4.458109 4.458107 1.012599 12 H 2.338330 4.458121 4.458116 2.338321 3.212938 6 7 8 9 10 6 N 0.000000 7 N 2.768990 0.000000 8 N 2.768989 3.915948 0.000000 9 H 3.212939 1.012599 4.429517 0.000000 10 H 1.012599 3.212927 3.212938 3.357752 0.000000 11 H 4.429494 3.212935 3.212924 3.357756 4.748564 12 H 3.212931 4.429515 1.012600 4.748595 3.357756 11 12 11 H 0.000000 12 H 3.357747 0.000000 Stoichiometry H4N4S4 Framework group C1[X(H4N4S4)] 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 16 0 0.434554 -2.100852 -0.250628 2 16 0 -2.100868 -0.434550 -0.250555 3 16 0 -0.434557 2.100869 -0.250491 4 16 0 2.100866 0.434565 -0.250550 5 7 0 -1.075350 -1.636245 0.385686 6 7 0 1.075354 1.636220 0.385778 7 7 0 -1.636236 1.075342 0.385770 8 7 0 1.636240 -1.075367 0.385685 9 1 0 -1.984147 1.303963 1.308834 10 1 0 1.303999 1.984103 1.308847 11 1 0 -1.303983 -1.984183 1.308737 12 1 0 1.984159 -1.304044 1.308733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1587156 1.1587103 0.6117955 Standard basis: 6-311G(d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 344 primitive gaussians, 208 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.3894030419 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= 200 RedAO= T EigKep= 1.16D-02 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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=206730756. 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) = -1814.25096240 A.U. after 14 cycles NFock= 14 Conv=0.73D-09 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 200 NOA= 48 NOB= 48 NVA= 152 NVB= 152 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=206585030. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.87D-14 2.56D-09 XBig12= 1.11D+02 3.44D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.87D-14 2.56D-09 XBig12= 2.12D+01 1.04D+00. 36 vectors produced by pass 2 Test12= 1.87D-14 2.56D-09 XBig12= 6.98D-01 1.72D-01. 36 vectors produced by pass 3 Test12= 1.87D-14 2.56D-09 XBig12= 6.81D-03 1.38D-02. 36 vectors produced by pass 4 Test12= 1.87D-14 2.56D-09 XBig12= 1.37D-05 6.85D-04. 36 vectors produced by pass 5 Test12= 1.87D-14 2.56D-09 XBig12= 3.79D-08 4.96D-05. 19 vectors produced by pass 6 Test12= 1.87D-14 2.56D-09 XBig12= 5.09D-11 1.34D-06. 3 vectors produced by pass 7 Test12= 1.87D-14 2.56D-09 XBig12= 7.24D-14 5.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 238 with 39 vectors. Isotropic polarizability for W= 0.000000 96.85 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.90382 -88.90382 -88.90382 -88.90382 -14.36001 Alpha occ. eigenvalues -- -14.36000 -14.36000 -14.36000 -7.98455 -7.98452 Alpha occ. eigenvalues -- -7.98452 -7.98449 -5.95026 -5.95026 -5.95026 Alpha occ. eigenvalues -- -5.95026 -5.94562 -5.94561 -5.94561 -5.94561 Alpha occ. eigenvalues -- -5.93622 -5.93622 -5.93622 -5.93622 -0.97501 Alpha occ. eigenvalues -- -0.93861 -0.93861 -0.87933 -0.77238 -0.68700 Alpha occ. eigenvalues -- -0.68700 -0.63331 -0.53683 -0.53683 -0.52265 Alpha occ. eigenvalues -- -0.51036 -0.46197 -0.41433 -0.41433 -0.36971 Alpha occ. eigenvalues -- -0.35525 -0.29045 -0.28793 -0.28793 -0.26800 Alpha occ. eigenvalues -- -0.25394 -0.25394 -0.24987 Alpha virt. eigenvalues -- -0.02543 -0.02543 -0.00145 0.01732 0.04679 Alpha virt. eigenvalues -- 0.05629 0.05629 0.06208 0.07446 0.07446 Alpha virt. eigenvalues -- 0.07709 0.09724 0.14572 0.15143 0.18043 Alpha virt. eigenvalues -- 0.18043 0.20359 0.21961 0.22500 0.22961 Alpha virt. eigenvalues -- 0.22961 0.24506 0.26731 0.26731 0.33042 Alpha virt. eigenvalues -- 0.34900 0.36638 0.36638 0.39791 0.44902 Alpha virt. eigenvalues -- 0.44902 0.51149 0.52701 0.59224 0.60082 Alpha virt. eigenvalues -- 0.60082 0.61205 0.61205 0.62628 0.62927 Alpha virt. eigenvalues -- 0.62927 0.62981 0.68448 0.71888 0.78953 Alpha virt. eigenvalues -- 0.80957 0.83387 0.83387 0.84222 0.84222 Alpha virt. eigenvalues -- 0.84556 0.87826 0.89563 0.89838 0.91280 Alpha virt. eigenvalues -- 0.91280 0.92864 0.92864 0.92986 0.96890 Alpha virt. eigenvalues -- 0.97293 1.01643 1.01643 1.03466 1.07470 Alpha virt. eigenvalues -- 1.13857 1.13857 1.17741 1.32260 1.32604 Alpha virt. eigenvalues -- 1.32604 1.43283 1.56145 1.58898 1.59272 Alpha virt. eigenvalues -- 1.61267 1.61267 1.62204 1.62204 1.62513 Alpha virt. eigenvalues -- 1.67780 1.71254 1.71254 1.73320 1.78364 Alpha virt. eigenvalues -- 1.81170 1.83511 1.83511 1.83664 1.93840 Alpha virt. eigenvalues -- 1.93840 1.97804 2.00317 2.10647 2.10647 Alpha virt. eigenvalues -- 2.28010 2.29480 2.31392 2.31392 2.32781 Alpha virt. eigenvalues -- 2.34853 2.40224 2.40224 2.42680 2.44692 Alpha virt. eigenvalues -- 2.46865 2.46865 2.47509 2.50509 2.55273 Alpha virt. eigenvalues -- 2.55273 2.66966 2.87407 2.91738 2.91738 Alpha virt. eigenvalues -- 2.96173 3.67308 3.70472 3.70472 3.80649 Alpha virt. eigenvalues -- 3.85231 3.88499 3.88499 4.01879 4.28706 Alpha virt. eigenvalues -- 4.36730 4.36730 4.41638 7.58919 7.68873 Alpha virt. eigenvalues -- 7.68873 7.79727 17.20859 17.21133 17.22964 Alpha virt. eigenvalues -- 17.22964 17.26775 17.28336 17.28336 17.30414 Alpha virt. eigenvalues -- 17.31762 17.33418 17.33763 17.33763 35.35434 Alpha virt. eigenvalues -- 35.35631 35.36234 35.36234 188.66857 188.77908 Alpha virt. eigenvalues -- 188.77908 188.90692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.584273 -0.079617 0.014860 -0.079617 0.150754 -0.000878 2 S -0.079617 15.584274 -0.079616 0.014859 0.150764 -0.000878 3 S 0.014860 -0.079616 15.584273 -0.079617 -0.000878 0.150754 4 S -0.079617 0.014859 -0.079617 15.584274 -0.000878 0.150764 5 N 0.150754 0.150764 -0.000878 -0.000878 7.123557 0.001510 6 N -0.000878 -0.000878 0.150754 0.150764 0.001510 7.123557 7 N -0.000878 0.150754 0.150764 -0.000878 -0.045538 -0.045538 8 N 0.150764 -0.000878 -0.000878 0.150754 -0.045538 -0.045538 9 H -0.000850 -0.061970 -0.061971 -0.000850 -0.001807 -0.001807 10 H -0.000850 -0.000850 -0.061970 -0.061970 -0.000204 0.326961 11 H -0.061970 -0.061970 -0.000850 -0.000850 0.326961 -0.000204 12 H -0.061971 -0.000850 -0.000850 -0.061970 -0.001807 -0.001807 7 8 9 10 11 12 1 S -0.000878 0.150764 -0.000850 -0.000850 -0.061970 -0.061971 2 S 0.150754 -0.000878 -0.061970 -0.000850 -0.061970 -0.000850 3 S 0.150764 -0.000878 -0.061971 -0.061970 -0.000850 -0.000850 4 S -0.000878 0.150754 -0.000850 -0.061970 -0.000850 -0.061970 5 N -0.045538 -0.045538 -0.001807 -0.000204 0.326961 -0.001807 6 N -0.045538 -0.045538 -0.001807 0.326961 -0.000204 -0.001807 7 N 7.123557 0.001510 0.326962 -0.001807 -0.001807 -0.000204 8 N 0.001510 7.123557 -0.000204 -0.001807 -0.001807 0.326961 9 H 0.326962 -0.000204 0.523803 0.003890 0.003890 -0.000005 10 H -0.001807 -0.001807 0.003890 0.523804 -0.000005 0.003890 11 H -0.001807 -0.001807 0.003890 -0.000005 0.523804 0.003890 12 H -0.000204 0.326961 -0.000005 0.003890 0.003890 0.523804 Mulliken charges: 1 1 S 0.385979 2 S 0.385978 3 S 0.385978 4 S 0.385978 5 N -0.656895 6 N -0.656896 7 N -0.656896 8 N -0.656896 9 H 0.270918 10 H 0.270917 11 H 0.270917 12 H 0.270918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.385979 2 S 0.385978 3 S 0.385978 4 S 0.385978 5 N -0.385978 6 N -0.385978 7 N -0.385978 8 N -0.385978 APT charges: 1 1 S 0.521197 2 S 0.521196 3 S 0.521196 4 S 0.521195 5 N -0.624631 6 N -0.624631 7 N -0.624633 8 N -0.624632 9 H 0.103436 10 H 0.103436 11 H 0.103436 12 H 0.103436 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.521197 2 S 0.521196 3 S 0.521196 4 S 0.521195 5 N -0.521196 6 N -0.521196 7 N -0.521197 8 N -0.521196 Electronic spatial extent (au): = 1736.0139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 4.5282 Tot= 4.5282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6250 YY= -76.6250 ZZ= -70.8132 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9372 YY= -1.9373 ZZ= 3.8745 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0009 ZZZ= 21.7223 XYY= 0.0001 XXY= -0.0003 XXZ= 10.8818 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.8818 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1145.9506 YYYY= -1145.9467 ZZZZ= -147.3834 XXXY= -20.1989 XXXZ= 0.0024 YYYX= 20.1980 YYYZ= -0.0186 ZZZX= 0.0022 ZZZY= -0.0130 XXYY= -356.6461 XXZZ= -185.9584 YYZZ= -185.9573 XXYZ= -0.0052 YYXZ= 0.0016 ZZXY= -0.0002 N-N= 7.663894030419D+02 E-N=-5.839072539741D+03 KE= 1.811396748571D+03 Exact polarizability: 112.950 0.000 112.950 0.000 0.002 64.656 Approx polarizability: 174.233 0.000 174.233 0.000 0.002 102.653 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 --- 0.0014 0.0033 0.0042 5.7001 5.7056 8.0047 Low frequencies --- 114.1451 126.4151 213.4435 Diagonal vibrational polarizability: 41.5148248 41.5146959 6.1607271 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 -- 114.1451 126.4151 213.4435 Red. masses -- 21.5687 8.0004 17.6687 Frc consts -- 0.1656 0.0753 0.4743 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.22 0.34 0.00 0.00 0.00 0.06 -0.28 -0.18 2 16 0.22 0.05 -0.34 0.00 0.00 0.00 0.28 0.06 0.18 3 16 -0.05 0.22 0.34 0.00 0.00 0.00 -0.06 0.28 -0.18 4 16 -0.22 -0.05 -0.34 0.00 0.00 0.00 -0.28 -0.06 0.18 5 7 -0.02 0.01 0.00 -0.17 -0.26 -0.20 0.19 -0.12 0.00 6 7 0.02 -0.01 0.00 0.17 0.26 -0.20 -0.19 0.12 0.00 7 7 -0.01 -0.02 0.00 0.26 -0.17 0.20 0.12 0.19 0.00 8 7 0.01 0.02 0.00 -0.26 0.17 0.20 -0.12 -0.19 0.00 9 1 -0.16 -0.24 0.00 0.24 -0.16 0.19 0.16 0.25 0.00 10 1 0.24 -0.16 0.00 0.16 0.24 -0.19 -0.25 0.16 0.00 11 1 -0.24 0.16 0.00 -0.16 -0.24 -0.19 0.25 -0.16 0.00 12 1 0.16 0.24 0.00 -0.24 0.16 0.19 -0.16 -0.25 0.00 4 5 6 A A A Frequencies -- 246.7055 303.5618 303.5623 Red. masses -- 8.2840 15.2440 15.2440 Frc consts -- 0.2971 0.8276 0.8276 IR Inten -- 0.0000 47.1041 47.1044 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.04 0.00 0.03 0.19 -0.15 0.25 0.00 0.04 2 16 0.04 -0.17 0.00 0.00 -0.25 0.04 -0.19 0.03 0.15 3 16 0.17 0.04 0.00 0.03 0.19 0.15 0.25 0.00 -0.04 4 16 -0.04 0.17 0.00 0.00 -0.25 -0.04 -0.19 0.03 -0.15 5 7 -0.08 -0.13 0.21 0.19 0.07 0.18 -0.10 -0.28 -0.30 6 7 0.08 0.13 0.21 0.19 0.07 -0.18 -0.10 -0.28 0.30 7 7 0.13 -0.08 -0.21 -0.28 0.10 -0.30 -0.07 0.19 -0.18 8 7 -0.13 0.08 -0.21 -0.28 0.10 0.30 -0.07 0.19 0.18 9 1 -0.14 0.09 -0.35 -0.03 -0.16 -0.14 0.18 0.20 -0.08 10 1 -0.09 -0.14 0.35 0.20 -0.18 -0.08 0.16 -0.03 0.14 11 1 0.09 0.14 0.35 0.20 -0.18 0.08 0.16 -0.03 -0.14 12 1 0.14 -0.09 -0.35 -0.03 -0.16 0.14 0.18 0.20 0.08 7 8 9 A A A Frequencies -- 310.4702 415.7009 415.7024 Red. masses -- 18.0077 14.8683 14.8686 Frc consts -- 1.0227 1.5138 1.5139 IR Inten -- 3.5601 25.7696 25.7705 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.30 -0.07 -0.09 0.27 0.04 -0.06 -0.13 -0.02 2 16 0.30 0.06 -0.07 0.13 -0.06 0.02 0.27 0.09 0.04 3 16 0.06 -0.30 -0.07 -0.09 0.27 -0.04 -0.06 -0.13 0.02 4 16 -0.30 -0.06 -0.07 0.13 -0.06 -0.02 0.27 0.09 -0.04 5 7 0.13 0.20 0.17 -0.29 -0.39 0.03 -0.06 -0.20 0.01 6 7 -0.13 -0.20 0.17 -0.29 -0.39 -0.03 -0.06 -0.20 -0.01 7 7 0.20 -0.13 0.17 0.20 -0.06 -0.01 -0.39 0.29 0.03 8 7 -0.20 0.13 0.17 0.20 -0.06 0.01 -0.39 0.29 -0.03 9 1 -0.20 0.13 -0.05 0.13 -0.01 -0.06 -0.21 0.17 0.14 10 1 0.13 0.20 -0.05 -0.17 -0.21 -0.14 -0.01 -0.13 -0.06 11 1 -0.13 -0.20 -0.05 -0.17 -0.21 0.14 -0.01 -0.13 0.06 12 1 0.20 -0.13 -0.05 0.13 -0.01 0.06 -0.21 0.17 -0.14 10 11 12 A A A Frequencies -- 460.0401 504.6845 531.4427 Red. masses -- 5.2349 1.2516 1.0762 Frc consts -- 0.6528 0.1878 0.1791 IR Inten -- 7.2884 0.0000 177.6118 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.08 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.02 2 16 -0.08 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 -0.02 3 16 -0.02 0.08 0.00 0.04 0.01 0.00 0.00 0.00 0.02 4 16 0.08 0.02 0.00 -0.01 0.04 0.00 0.00 0.00 0.02 5 7 0.14 0.22 0.00 0.02 0.03 0.01 -0.02 -0.03 0.01 6 7 -0.14 -0.22 0.00 -0.02 -0.03 0.01 -0.02 -0.03 -0.01 7 7 0.22 -0.14 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 8 7 -0.22 0.14 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 9 1 0.35 -0.23 0.07 0.37 -0.25 0.22 -0.04 -0.01 -0.01 10 1 -0.23 -0.35 0.07 0.25 0.37 -0.22 0.35 0.53 -0.31 11 1 0.23 0.35 0.07 -0.25 -0.37 -0.22 0.35 0.53 0.31 12 1 -0.35 0.23 0.07 -0.37 0.25 0.22 -0.04 -0.01 0.01 13 14 15 A A A Frequencies -- 531.4457 602.8616 686.3826 Red. masses -- 1.0762 1.1722 9.6998 Frc consts -- 0.1791 0.2510 2.6924 IR Inten -- 177.6096 35.2712 0.0001 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.01 -0.03 0.00 0.14 0.03 0.00 2 16 0.00 0.00 0.02 -0.03 -0.01 0.00 0.03 -0.14 0.00 3 16 0.00 0.00 0.02 -0.01 0.03 0.00 -0.14 -0.03 0.00 4 16 0.00 0.00 -0.02 0.03 0.01 0.00 -0.03 0.14 0.00 5 7 0.00 0.00 0.00 0.02 0.03 0.01 -0.28 0.19 0.00 6 7 0.00 0.00 0.00 -0.02 -0.03 0.01 0.28 -0.19 0.00 7 7 0.03 -0.02 -0.01 0.03 -0.02 0.01 0.19 0.28 0.00 8 7 0.03 -0.02 0.01 -0.03 0.02 0.01 -0.19 -0.28 0.00 9 1 -0.53 0.35 -0.31 -0.37 0.25 -0.22 0.18 0.28 0.00 10 1 0.01 -0.04 0.01 0.25 0.38 -0.22 0.28 -0.18 0.00 11 1 0.01 -0.04 -0.01 -0.25 -0.37 -0.22 -0.28 0.18 0.00 12 1 -0.53 0.35 0.31 0.38 -0.25 -0.22 -0.18 -0.28 0.00 16 17 18 A A A Frequencies -- 697.1058 697.1065 721.2047 Red. masses -- 8.5287 8.5288 5.4009 Frc consts -- 2.4419 2.4419 1.6551 IR Inten -- 9.8100 9.8099 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.07 0.06 0.10 -0.05 -0.10 0.12 0.03 0.00 2 16 -0.05 -0.10 -0.10 -0.07 0.15 -0.06 -0.03 0.12 0.00 3 16 0.15 0.07 -0.06 0.10 -0.05 0.10 -0.12 -0.03 0.00 4 16 -0.05 -0.10 0.10 -0.07 0.15 0.06 0.03 -0.12 0.00 5 7 -0.06 -0.01 0.11 -0.07 -0.13 0.36 -0.05 -0.08 0.19 6 7 -0.06 -0.01 -0.11 -0.07 -0.13 -0.36 0.05 0.08 0.19 7 7 -0.13 0.07 0.36 0.01 -0.06 -0.11 0.08 -0.05 -0.19 8 7 -0.13 0.07 -0.36 0.01 -0.06 0.11 -0.08 0.05 -0.19 9 1 -0.39 0.23 0.23 0.07 -0.13 -0.07 0.36 -0.24 -0.05 10 1 -0.13 -0.07 -0.07 -0.23 -0.39 -0.23 0.24 0.36 0.05 11 1 -0.13 -0.07 0.07 -0.23 -0.39 0.23 -0.24 -0.36 0.05 12 1 -0.39 0.23 -0.23 0.07 -0.13 0.07 -0.36 0.24 -0.05 19 20 21 A A A Frequencies -- 723.2745 797.5404 797.5409 Red. masses -- 10.2826 9.6110 9.6110 Frc consts -- 3.1693 3.6019 3.6019 IR Inten -- 30.1219 146.7127 146.7136 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.09 0.15 0.07 0.08 0.06 -0.09 0.05 0.07 2 16 0.09 0.02 0.15 0.05 0.09 0.07 -0.08 0.07 -0.06 3 16 0.02 -0.09 0.15 0.07 0.08 -0.06 -0.09 0.05 -0.07 4 16 -0.09 -0.02 0.15 0.05 0.09 -0.07 -0.08 0.07 0.06 5 7 0.04 0.06 -0.32 -0.01 0.03 -0.07 0.42 -0.27 0.00 6 7 -0.04 -0.06 -0.32 -0.01 0.03 0.07 0.42 -0.27 0.00 7 7 0.06 -0.04 -0.32 -0.27 -0.42 0.00 -0.03 -0.01 0.07 8 7 -0.06 0.04 -0.32 -0.27 -0.42 0.00 -0.03 -0.01 -0.07 9 1 0.04 -0.02 -0.33 -0.22 -0.36 0.00 -0.17 0.08 -0.01 10 1 -0.02 -0.04 -0.33 0.08 0.17 -0.01 0.36 -0.22 0.00 11 1 0.02 0.04 -0.33 0.08 0.17 0.01 0.36 -0.22 0.00 12 1 -0.04 0.02 -0.33 -0.22 -0.36 0.00 -0.17 0.08 0.01 22 23 24 A A A Frequencies -- 831.4299 1329.5279 1348.4881 Red. masses -- 9.7941 1.0826 1.0801 Frc consts -- 3.9890 1.1275 1.1572 IR Inten -- 0.0000 0.0000 3.3408 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.09 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 2 16 0.09 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.01 3 16 -0.02 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 4 16 -0.09 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 5 7 -0.31 0.20 0.00 -0.03 0.02 0.00 0.04 -0.03 0.00 6 7 0.31 -0.20 0.00 0.03 -0.02 0.00 0.04 -0.03 0.00 7 7 -0.20 -0.31 0.00 0.02 0.03 0.00 0.01 0.01 0.00 8 7 0.20 0.31 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 9 1 -0.17 -0.26 0.00 -0.27 -0.42 0.00 -0.13 -0.17 -0.01 10 1 0.26 -0.17 0.00 -0.42 0.27 0.00 -0.57 0.37 0.00 11 1 -0.26 0.17 0.00 0.42 -0.27 0.00 -0.57 0.37 0.00 12 1 0.17 0.26 0.00 0.27 0.42 0.00 -0.13 -0.17 0.01 25 26 27 A A A Frequencies -- 1348.4887 1361.7897 3542.6721 Red. masses -- 1.0801 1.0856 1.0763 Frc consts -- 1.1572 1.1862 7.9589 IR Inten -- 3.3407 0.0000 36.7501 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 16 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 7 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.01 -0.01 0.03 6 7 -0.01 0.01 0.00 0.03 -0.02 0.00 0.01 0.01 0.03 7 7 0.03 0.04 0.00 -0.02 -0.03 0.00 -0.01 0.01 0.03 8 7 0.03 0.04 0.00 0.02 0.03 0.00 0.01 -0.01 0.03 9 1 -0.37 -0.57 0.00 0.27 0.42 0.00 0.17 -0.11 -0.45 10 1 0.17 -0.13 0.01 -0.42 0.27 0.00 -0.11 -0.17 -0.45 11 1 0.17 -0.13 -0.01 0.42 -0.27 0.00 0.11 0.17 -0.45 12 1 -0.37 -0.57 0.00 -0.27 -0.42 0.00 -0.17 0.11 -0.45 28 29 30 A A A Frequencies -- 3544.3919 3544.3938 3547.2290 Red. masses -- 1.0766 1.0766 1.0768 Frc consts -- 7.9691 7.9691 7.9826 IR Inten -- 10.3416 10.3410 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.01 0.02 -0.05 -0.01 -0.01 0.03 6 7 0.00 0.00 0.00 0.01 0.02 0.05 0.01 0.01 0.03 7 7 0.02 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 -0.03 8 7 0.02 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 -0.03 9 1 -0.24 0.16 0.64 0.00 0.00 0.01 -0.17 0.11 0.45 10 1 0.00 0.00 0.01 -0.16 -0.24 -0.64 -0.11 -0.17 -0.45 11 1 0.00 0.00 -0.01 -0.16 -0.24 0.64 0.11 0.17 -0.45 12 1 -0.24 0.16 -0.64 0.00 0.00 -0.01 0.17 -0.11 0.45 ------------------- - 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 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Molecular mass: 187.93188 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1557.535901557.543102949.90942 X 0.99932 -0.03678 0.00001 Y 0.03678 0.99932 -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) 0.05561 0.05561 0.02936 Rotational constants (GHZ): 1.15872 1.15871 0.61180 Zero-point vibrational energy 183021.2 (Joules/Mol) 43.74311 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 164.23 181.88 307.10 354.95 436.76 (Kelvin) 436.76 446.70 598.10 598.10 661.89 726.13 764.63 764.63 867.38 987.55 1002.98 1002.98 1037.65 1040.63 1147.48 1147.48 1196.24 1912.89 1940.17 1940.17 1959.31 5097.11 5099.58 5099.59 5103.66 Zero-point correction= 0.069709 (Hartree/Particle) Thermal correction to Energy= 0.078651 Thermal correction to Enthalpy= 0.079595 Thermal correction to Gibbs Free Energy= 0.035360 Sum of electronic and zero-point Energies= -1814.181253 Sum of electronic and thermal Energies= -1814.172312 Sum of electronic and thermal Enthalpies= -1814.171368 Sum of electronic and thermal Free Energies= -1814.215603 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.354 33.756 93.101 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.599 Rotational 0.889 2.981 30.349 Vibrational 47.576 27.794 21.153 Vibration 1 0.607 1.938 3.197 Vibration 2 0.611 1.927 3.000 Vibration 3 0.644 1.820 2.014 Vibration 4 0.661 1.768 1.754 Vibration 5 0.695 1.667 1.397 Vibration 6 0.695 1.667 1.397 Vibration 7 0.699 1.654 1.360 Vibration 8 0.779 1.436 0.907 Vibration 9 0.779 1.436 0.907 Vibration 10 0.818 1.339 0.766 Vibration 11 0.860 1.240 0.647 Vibration 12 0.886 1.180 0.584 Vibration 13 0.886 1.180 0.584 Vibration 14 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.544176D-16 -16.264261 -37.449845 Total V=0 0.630405D+16 15.799620 36.379969 Vib (Bot) 0.561168D-30 -30.250907 -69.655287 Vib (Bot) 1 0.179270D+01 0.253508 0.583723 Vib (Bot) 2 0.161410D+01 0.207929 0.478775 Vib (Bot) 3 0.929240D+00 -0.031872 -0.073388 Vib (Bot) 4 0.792340D+00 -0.101088 -0.232764 Vib (Bot) 5 0.625223D+00 -0.203965 -0.469647 Vib (Bot) 6 0.625222D+00 -0.203966 -0.469649 Vib (Bot) 7 0.608887D+00 -0.215463 -0.496123 Vib (Bot) 8 0.423777D+00 -0.372862 -0.858547 Vib (Bot) 9 0.423775D+00 -0.372864 -0.858552 Vib (Bot) 10 0.369712D+00 -0.432136 -0.995030 Vib (Bot) 11 0.324299D+00 -0.489055 -1.126090 Vib (Bot) 12 0.300529D+00 -0.522114 -1.202211 Vib (Bot) 13 0.300527D+00 -0.522117 -1.202219 Vib (Bot) 14 0.246956D+00 -0.607381 -1.398546 Vib (V=0) 0.650091D+02 1.812974 4.174527 Vib (V=0) 1 0.236112D+01 0.373119 0.859137 Vib (V=0) 2 0.218977D+01 0.340398 0.783794 Vib (V=0) 3 0.155522D+01 0.191792 0.441616 Vib (V=0) 4 0.143691D+01 0.157430 0.362496 Vib (V=0) 5 0.130056D+01 0.114132 0.262799 Vib (V=0) 6 0.130056D+01 0.114132 0.262798 Vib (V=0) 7 0.128787D+01 0.109873 0.252992 Vib (V=0) 8 0.115543D+01 0.062743 0.144472 Vib (V=0) 9 0.115543D+01 0.062743 0.144471 Vib (V=0) 10 0.112184D+01 0.049932 0.114972 Vib (V=0) 11 0.109596D+01 0.039795 0.091632 Vib (V=0) 12 0.108337D+01 0.034776 0.080074 Vib (V=0) 13 0.108337D+01 0.034775 0.080073 Vib (V=0) 14 0.105766D+01 0.024347 0.056061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.101264D+09 8.005456 18.433243 Rotational 0.957613D+06 5.981190 13.772199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001355 0.000000787 -0.000000886 2 16 0.000001061 0.000001684 -0.000001143 3 16 0.000001210 -0.000001160 -0.000000788 4 16 -0.000001254 -0.000001530 -0.000001027 5 7 0.000006449 -0.000009090 0.000001126 6 7 -0.000006324 0.000009154 0.000001086 7 7 -0.000008781 -0.000006200 0.000000649 8 7 0.000009270 0.000006411 0.000001382 9 1 0.000001158 0.000000398 0.000000179 10 1 0.000000412 -0.000001067 -0.000000104 11 1 -0.000000474 0.000000950 -0.000000012 12 1 -0.000001371 -0.000000337 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009270 RMS 0.000003795 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 --- 0.00377 0.00947 0.01252 0.01371 0.01371 Eigenvalues --- 0.01806 0.03388 0.03439 0.04225 0.04225 Eigenvalues --- 0.07761 0.08056 0.09984 0.09984 0.13039 Eigenvalues --- 0.13039 0.13519 0.15029 0.30769 0.30958 Eigenvalues --- 0.30958 0.34182 0.35627 0.43638 0.43638 Eigenvalues --- 0.46683 0.98413 0.98413 0.98675 1.00017 Angle between quadratic step and forces= 52.52 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.89711 0.00000 0.00000 -0.00001 -0.00001 0.89710 Y1 -3.95357 0.00000 0.00000 -0.00001 -0.00001 -3.95358 Z1 -0.47362 0.00000 0.00000 0.00001 0.00000 -0.47362 X2 -3.95360 0.00000 0.00000 0.00000 0.00000 -3.95360 Y2 -0.89710 0.00000 0.00000 0.00001 0.00001 -0.89709 Z2 -0.47348 0.00000 0.00000 -0.00001 -0.00001 -0.47349 X3 -0.89712 0.00000 0.00000 0.00001 0.00001 -0.89711 Y3 3.95360 0.00000 0.00000 0.00001 0.00001 3.95361 Z3 -0.47336 0.00000 0.00000 0.00000 0.00000 -0.47336 X4 3.95360 0.00000 0.00000 0.00000 0.00000 3.95359 Y4 0.89713 0.00000 0.00000 -0.00001 -0.00001 0.89712 Z4 -0.47347 0.00000 0.00000 -0.00001 -0.00001 -0.47348 X5 -1.97250 0.00001 0.00000 0.00000 0.00000 -1.97250 Y5 -3.13043 -0.00001 0.00000 -0.00005 -0.00005 -3.13047 Z5 0.72884 0.00000 0.00000 -0.00001 -0.00001 0.72883 X6 1.97250 -0.00001 0.00000 0.00000 0.00000 1.97250 Y6 3.13038 0.00001 0.00000 0.00005 0.00005 3.13043 Z6 0.72901 0.00000 0.00000 -0.00001 -0.00002 0.72900 X7 -3.13041 -0.00001 0.00000 -0.00004 -0.00004 -3.13045 Y7 1.97248 -0.00001 0.00000 0.00000 0.00000 1.97248 Z7 0.72900 0.00000 0.00000 0.00000 -0.00001 0.72899 X8 3.13042 0.00001 0.00000 0.00004 0.00004 3.13045 Y8 -1.97253 0.00001 0.00000 0.00000 0.00001 -1.97252 Z8 0.72884 0.00000 0.00000 0.00000 -0.00001 0.72883 X9 -3.79602 0.00000 0.00000 0.00004 0.00004 -3.79598 Y9 2.39183 0.00000 0.00000 -0.00001 -0.00002 2.39182 Z9 2.47334 0.00000 0.00000 0.00003 0.00003 2.47337 X10 2.39190 0.00000 0.00000 0.00001 0.00001 2.39191 Y10 3.79594 0.00000 0.00000 -0.00002 -0.00002 3.79592 Z10 2.47336 0.00000 0.00000 0.00002 0.00001 2.47337 X11 -2.39187 0.00000 0.00000 -0.00001 -0.00001 -2.39188 Y11 -3.79609 0.00000 0.00000 0.00002 0.00002 -3.79607 Z11 2.47315 0.00000 0.00000 0.00001 0.00001 2.47316 X12 3.79605 0.00000 0.00000 -0.00004 -0.00004 3.79601 Y12 -2.39199 0.00000 0.00000 0.00001 0.00001 -2.39197 Z12 2.47315 0.00000 0.00000 0.00003 0.00002 2.47317 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-9.195538D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:58:06 2013.