Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87760/Gau-27905.inp" -scrdir="/home/scan-user-1/run/87760/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27906. 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 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6484756.cx1b/rwf ------------------------------------------------------------------ # freq b3lyp/6-31g(d) 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=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0.97183 -0.00001 C 1.13193 0.15882 0. O 2.24556 0.59984 0. C -1.13193 0.15882 -0.00001 O -2.24556 0.59984 0. C 0.66782 -1.25825 0.00001 H 1.36084 -2.08946 0.00001 C -0.66782 -1.25825 0.00001 H -1.36084 -2.08946 0.00002 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 8 0 0.000000 0.971834 -0.000006 2 6 0 1.131934 0.158821 0.000003 3 8 0 2.245564 0.599835 -0.000004 4 6 0 -1.131934 0.158821 -0.000009 5 8 0 -2.245564 0.599835 -0.000001 6 6 0 0.667822 -1.258247 0.000007 7 1 0 1.360841 -2.089461 0.000013 8 6 0 -0.667822 -1.258247 0.000010 9 1 0 -1.360841 -2.089461 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393652 0.000000 3 O 2.276168 1.197775 0.000000 4 C 1.393652 2.263868 3.406169 0.000000 5 O 2.276168 3.406169 4.491128 1.197775 0.000000 6 C 2.327928 1.491134 2.437568 2.290677 3.455472 7 H 3.350137 2.259905 2.831086 3.356888 4.498719 8 C 2.327928 2.290677 3.455472 1.491134 2.437568 9 H 3.350137 3.356888 4.498719 2.259905 2.831086 6 7 8 9 6 C 0.000000 7 H 1.082216 0.000000 8 C 1.335644 2.192348 0.000000 9 H 2.192348 2.721682 1.082216 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.971834 -0.000006 2 6 0 1.131934 0.158821 0.000003 3 8 0 2.245564 0.599835 -0.000004 4 6 0 -1.131934 0.158821 -0.000009 5 8 0 -2.245564 0.599835 -0.000001 6 6 0 0.667822 -1.258247 0.000007 7 1 0 1.360841 -2.089461 0.000013 8 6 0 -0.667822 -1.258247 0.000010 9 1 0 -1.360841 -2.089461 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8438783 2.4473847 1.8027262 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3657704625 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962626. 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) = -379.289535456 A.U. after 15 cycles NFock= 15 Conv=0.96D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=18907309. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.20D+02 9.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.25D+01 9.45D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 6.28D-01 1.65D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 4.69D-03 1.76D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.36D-05 8.43D-04. 27 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.55D-08 2.78D-05. 8 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 8.92D-12 5.83D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 4.44D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 171 with 30 vectors. Isotropic polarizability for W= 0.000000 44.15 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22792 -19.18057 -19.18057 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15254 -1.08985 -1.05187 Alpha occ. eigenvalues -- -0.85818 -0.70975 -0.64291 -0.60602 -0.52412 Alpha occ. eigenvalues -- -0.50826 -0.48822 -0.47198 -0.45194 -0.42646 Alpha occ. eigenvalues -- -0.42009 -0.34701 -0.33137 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11713 0.02380 0.05104 0.08979 0.12218 Alpha virt. eigenvalues -- 0.14152 0.18414 0.21130 0.27819 0.29619 Alpha virt. eigenvalues -- 0.38961 0.39431 0.46757 0.48054 0.49206 Alpha virt. eigenvalues -- 0.55424 0.55906 0.58264 0.59880 0.62343 Alpha virt. eigenvalues -- 0.63887 0.64856 0.74306 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80604 0.84892 0.89714 0.92559 0.95142 Alpha virt. eigenvalues -- 0.96294 0.99207 1.01926 1.02254 1.07483 Alpha virt. eigenvalues -- 1.12098 1.12777 1.29043 1.31571 1.34269 Alpha virt. eigenvalues -- 1.35578 1.41024 1.46620 1.49177 1.50484 Alpha virt. eigenvalues -- 1.59372 1.70039 1.73204 1.73934 1.76527 Alpha virt. eigenvalues -- 1.76961 1.77834 1.78247 1.79955 1.90514 Alpha virt. eigenvalues -- 1.92711 1.97070 2.03899 2.05354 2.10197 Alpha virt. eigenvalues -- 2.22311 2.24733 2.27980 2.30520 2.49431 Alpha virt. eigenvalues -- 2.50507 2.59197 2.61031 2.61890 2.66447 Alpha virt. eigenvalues -- 2.73554 2.79893 2.90846 2.95322 3.00338 Alpha virt. eigenvalues -- 3.12304 3.20113 3.93498 3.97151 4.07774 Alpha virt. eigenvalues -- 4.31395 4.33421 4.42576 4.78294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316811 0.229031 -0.062876 0.229031 -0.062876 -0.097220 2 C 0.229031 4.302629 0.608696 -0.038052 -0.000110 0.337190 3 O -0.062876 0.608696 7.933962 -0.000110 -0.000026 -0.069368 4 C 0.229031 -0.038052 -0.000110 4.302629 0.608696 -0.028213 5 O -0.062876 -0.000110 -0.000026 0.608696 7.933962 0.004179 6 C -0.097220 0.337190 -0.069368 -0.028213 0.004179 5.221421 7 H 0.002362 -0.027272 -0.000042 0.004140 -0.000037 0.358002 8 C -0.097220 -0.028213 0.004179 0.337190 -0.069368 0.464457 9 H 0.002362 0.004140 -0.000037 -0.027272 -0.000042 -0.029649 7 8 9 1 O 0.002362 -0.097220 0.002362 2 C -0.027272 -0.028213 0.004140 3 O -0.000042 0.004179 -0.000037 4 C 0.004140 0.337190 -0.027272 5 O -0.000037 -0.069368 -0.000042 6 C 0.358002 0.464457 -0.029649 7 H 0.501445 -0.029649 -0.001870 8 C -0.029649 5.221421 0.358002 9 H -0.001870 0.358002 0.501445 Mulliken charges: 1 1 O -0.459407 2 C 0.611960 3 O -0.414379 4 C 0.611960 5 O -0.414379 6 C -0.160799 7 H 0.192921 8 C -0.160799 9 H 0.192921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459407 2 C 0.611960 3 O -0.414379 4 C 0.611960 5 O -0.414379 6 C 0.032122 8 C 0.032122 APT charges: 1 1 O -0.784328 2 C 1.035296 3 O -0.643755 4 C 1.035296 5 O -0.643755 6 C -0.085838 7 H 0.086461 8 C -0.085838 9 H 0.086461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.784328 2 C 1.035296 3 O -0.643755 4 C 1.035296 5 O -0.643755 6 C 0.000624 8 C 0.000624 Electronic spatial extent (au): = 611.6956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0713 Z= 0.0000 Tot= 4.0713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9567 YY= -35.6260 ZZ= -36.7060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1938 YY= 4.1369 ZZ= 3.0569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4502 ZZZ= -0.0001 XYY= 0.0000 XXY= -11.1329 XXZ= 0.0001 XZZ= 0.0000 YZZ= 4.2867 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7883 YYYY= -199.1450 ZZZZ= -31.0824 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= 0.0000 ZZZY= 0.0007 XXYY= -108.4860 XXZZ= -80.8951 YYZZ= -43.5420 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743657704625D+02 E-N=-1.436276004543D+03 KE= 3.759870407733D+02 Exact polarizability: 71.239 0.000 41.288 0.000 0.000 19.918 Approx polarizability: 142.018 0.000 59.985 0.000 0.000 29.984 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 --- -0.0008 0.0004 0.0009 3.3135 4.2298 4.6784 Low frequencies --- 168.2392 264.2218 399.9235 Diagonal vibrational polarizability: 11.2448100 5.5898165 5.4683158 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 -- 168.2392 264.2218 399.9235 Red. masses -- 15.3927 4.1700 12.9159 Frc consts -- 0.2567 0.1715 1.2171 IR Inten -- 3.0229 0.0000 10.6023 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.69 0.00 0.00 0.00 0.00 -0.35 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.13 -0.02 -0.13 0.00 3 8 0.00 0.00 -0.48 0.00 0.00 0.14 -0.25 0.47 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.13 0.02 -0.13 0.00 5 8 0.00 0.00 -0.48 0.00 0.00 -0.14 0.25 0.47 0.00 6 6 0.00 0.00 0.08 0.00 0.00 -0.32 0.02 -0.24 0.00 7 1 0.00 0.00 -0.12 0.00 0.00 -0.60 -0.04 -0.29 0.00 8 6 0.00 0.00 0.08 0.00 0.00 0.32 -0.02 -0.24 0.00 9 1 0.00 0.00 -0.12 0.00 0.00 0.60 0.04 -0.29 0.00 4 5 6 A A A Frequencies -- 558.3117 636.2634 639.8542 Red. masses -- 4.7690 10.6770 2.4967 Frc consts -- 0.8759 2.5467 0.6022 IR Inten -- 2.3380 0.5038 0.7611 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.15 2 6 -0.13 0.13 0.00 0.38 -0.02 0.00 0.00 0.00 -0.22 3 8 0.02 -0.23 0.00 0.40 0.13 0.00 0.00 0.00 0.06 4 6 -0.13 -0.13 0.00 -0.38 -0.02 0.00 0.00 0.00 -0.22 5 8 0.02 0.23 0.00 -0.40 0.13 0.00 0.00 0.00 0.06 6 6 0.16 0.17 0.00 0.03 0.03 0.00 0.00 0.00 -0.01 7 1 0.43 0.40 0.00 -0.28 -0.24 0.00 0.00 0.00 0.66 8 6 0.16 -0.17 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 9 1 0.43 -0.40 0.00 0.28 -0.24 0.00 0.00 0.00 0.66 7 8 9 A A A Frequencies -- 702.9779 762.3249 853.4229 Red. masses -- 8.8118 8.2943 1.8614 Frc consts -- 2.5657 2.8400 0.7988 IR Inten -- 34.7857 0.0000 68.8557 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.03 0.33 0.00 0.00 0.00 0.51 0.00 0.00 0.14 3 8 0.21 0.06 0.00 0.00 0.00 -0.13 0.00 0.00 -0.03 4 6 0.03 -0.33 0.00 0.00 0.00 -0.51 0.00 0.00 0.14 5 8 0.21 -0.06 0.00 0.00 0.00 0.13 0.00 0.00 -0.03 6 6 -0.35 0.22 0.00 0.00 0.00 -0.21 0.00 0.00 -0.12 7 1 -0.32 0.25 0.00 0.00 0.00 -0.42 0.00 0.00 0.68 8 6 -0.35 -0.22 0.00 0.00 0.00 0.21 0.00 0.00 -0.12 9 1 -0.32 -0.25 0.00 0.00 0.00 0.42 0.00 0.00 0.68 10 11 12 A A A Frequencies -- 876.9035 911.3381 977.3261 Red. masses -- 9.4383 9.0430 1.2861 Frc consts -- 4.2761 4.4251 0.7238 IR Inten -- 6.0664 112.8596 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.48 0.00 0.62 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 3 8 0.10 0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 4 6 -0.07 0.07 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 5 8 -0.10 0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.44 0.00 0.01 0.12 0.00 0.00 0.00 0.11 7 1 0.12 -0.39 0.00 0.29 0.36 0.00 0.00 0.00 -0.70 8 6 -0.01 -0.44 0.00 0.01 -0.12 0.00 0.00 0.00 -0.11 9 1 -0.12 -0.39 0.00 0.29 -0.36 0.00 0.00 0.00 0.70 13 14 15 A A A Frequencies -- 1065.5164 1086.1211 1277.8246 Red. masses -- 3.2585 1.1621 6.9483 Frc consts -- 2.1797 0.8077 6.6845 IR Inten -- 48.3522 22.2755 158.5111 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 0.00 2 6 0.11 -0.22 0.00 -0.01 0.03 0.00 -0.16 0.41 0.00 3 8 0.00 0.03 0.00 0.03 0.00 0.00 0.05 -0.06 0.00 4 6 0.11 0.22 0.00 0.01 0.03 0.00 0.16 0.41 0.00 5 8 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.05 -0.06 0.00 6 6 -0.09 0.17 0.00 0.04 -0.04 0.00 -0.04 -0.13 0.00 7 1 0.33 0.54 0.00 0.58 0.40 0.00 -0.32 -0.37 0.00 8 6 -0.09 -0.17 0.00 -0.04 -0.04 0.00 0.04 -0.13 0.00 9 1 0.33 -0.54 0.00 -0.58 0.40 0.00 0.32 -0.37 0.00 16 17 18 A A A Frequencies -- 1341.7191 1665.8032 1866.8016 Red. masses -- 1.7672 6.6294 12.8610 Frc consts -- 1.8743 10.8386 26.4071 IR Inten -- 2.5896 2.9200 557.7000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.04 0.00 0.00 0.03 0.00 0.51 0.27 0.00 3 8 -0.03 -0.01 0.00 -0.03 -0.03 0.00 -0.35 -0.15 0.00 4 6 0.02 0.04 0.00 0.00 0.03 0.00 0.51 -0.27 0.00 5 8 -0.03 0.01 0.00 0.03 -0.03 0.00 -0.35 0.15 0.00 6 6 0.07 0.16 0.00 0.50 0.04 0.00 -0.05 -0.03 0.00 7 1 -0.58 -0.36 0.00 -0.01 -0.49 0.00 0.10 0.07 0.00 8 6 0.07 -0.16 0.00 -0.50 0.04 0.00 -0.05 0.03 0.00 9 1 -0.58 0.36 0.00 0.01 -0.49 0.00 0.10 -0.07 0.00 19 20 21 A A A Frequencies -- 1928.7195 3263.2492 3283.0268 Red. masses -- 12.6079 1.0895 1.1088 Frc consts -- 27.6332 6.8356 7.0411 IR Inten -- 56.7752 0.1196 0.1660 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.03 0.00 0.04 -0.05 0.00 -0.05 0.05 0.00 7 1 -0.12 -0.07 0.00 -0.45 0.54 0.00 0.45 -0.54 0.00 8 6 -0.04 0.03 0.00 0.04 0.05 0.00 0.05 0.05 0.00 9 1 0.12 -0.07 0.00 -0.45 -0.54 0.00 -0.45 -0.54 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.70153 737.416241001.11777 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32845 0.11746 0.08652 Rotational constants (GHZ): 6.84388 2.44738 1.80273 Zero-point vibrational energy 146721.3 (Joules/Mol) 35.06724 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 242.06 380.16 575.40 803.28 915.44 (Kelvin) 920.61 1011.43 1096.81 1227.88 1261.67 1311.21 1406.15 1533.04 1562.68 1838.50 1930.43 2396.72 2685.91 2774.99 4695.08 4723.54 Zero-point correction= 0.055883 (Hartree/Particle) Thermal correction to Energy= 0.061067 Thermal correction to Enthalpy= 0.062011 Thermal correction to Gibbs Free Energy= 0.026812 Sum of electronic and zero-point Energies= -379.233652 Sum of electronic and thermal Energies= -379.228469 Sum of electronic and thermal Enthalpies= -379.227525 Sum of electronic and thermal Free Energies= -379.262724 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.320 18.571 74.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.542 12.609 7.657 Vibration 1 0.625 1.882 2.455 Vibration 2 0.671 1.739 1.634 Vibration 3 0.766 1.470 0.963 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.464989D-12 -12.332558 -28.396763 Total V=0 0.235437D+14 13.371874 30.789878 Vib (Bot) 0.772047D-25 -25.112356 -57.823337 Vib (Bot) 1 0.119854D+01 0.078652 0.181103 Vib (Bot) 2 0.733572D+00 -0.134557 -0.309829 Vib (Bot) 3 0.445701D+00 -0.350956 -0.808107 Vib (Bot) 4 0.278837D+00 -0.554650 -1.277128 Vib (V=0) 0.390909D+01 0.592076 1.363305 Vib (V=0) 1 0.179865D+01 0.254947 0.587037 Vib (V=0) 2 0.138777D+01 0.142316 0.327695 Vib (V=0) 3 0.116981D+01 0.068116 0.156844 Vib (V=0) 4 0.107249D+01 0.030395 0.069987 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157943D+06 5.198502 11.969992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.000001932 -0.000000560 2 6 -0.000002811 0.000000116 -0.000001952 3 8 -0.000000837 -0.000000542 0.000000667 4 6 0.000002811 0.000000116 0.000003622 5 8 0.000000837 -0.000000542 -0.000001263 6 6 0.000002245 0.000001096 0.000000893 7 1 -0.000000034 0.000000296 0.000000163 8 6 -0.000002245 0.000001096 -0.000001418 9 1 0.000000034 0.000000296 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001445 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 --- 0.01063 0.01650 0.04382 0.04617 0.04720 Eigenvalues --- 0.08797 0.12504 0.14610 0.22899 0.25142 Eigenvalues --- 0.25903 0.26370 0.27977 0.45809 0.49628 Eigenvalues --- 0.64084 0.80500 0.99452 1.50925 1.77644 Eigenvalues --- 1.87953 Angle between quadratic step and forces= 40.45 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 1.83650 0.00000 0.00000 0.00000 0.00000 1.83650 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X2 2.13905 0.00000 0.00000 -0.00001 -0.00001 2.13904 Y2 0.30013 0.00000 0.00000 0.00000 0.00000 0.30013 Z2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X3 4.24350 0.00000 0.00000 -0.00001 -0.00001 4.24349 Y3 1.13352 0.00000 0.00000 0.00000 0.00000 1.13352 Z3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X4 -2.13905 0.00000 0.00000 0.00001 0.00001 -2.13904 Y4 0.30013 0.00000 0.00000 0.00000 0.00000 0.30013 Z4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 X5 -4.24350 0.00000 0.00000 0.00001 0.00001 -4.24349 Y5 1.13352 0.00000 0.00000 0.00000 0.00000 1.13352 Z5 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 X6 1.26200 0.00000 0.00000 0.00000 0.00000 1.26200 Y6 -2.37774 0.00000 0.00000 0.00000 0.00000 -2.37774 Z6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 X7 2.57162 0.00000 0.00000 0.00001 0.00001 2.57162 Y7 -3.94851 0.00000 0.00000 0.00001 0.00001 -3.94850 Z7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 X8 -1.26200 0.00000 0.00000 0.00000 0.00000 -1.26200 Y8 -2.37774 0.00000 0.00000 0.00000 0.00000 -2.37774 Z8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X9 -2.57162 0.00000 0.00000 -0.00001 -0.00001 -2.57162 Y9 -3.94851 0.00000 0.00000 0.00001 0.00001 -3.94850 Z9 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 10:42:36 2014.