Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86237/Gau-19920.inp" -scrdir="/home/scan-user-1/run/86237/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19921. 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 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338369.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; --------- furan_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.094 -0.34665 0.00002 C 0.7173 0.95773 0.00008 C -0.71731 0.95773 0.00004 C -1.094 -0.34666 -0.00006 O 0. -1.15885 -0.00007 H 2.04806 -0.84554 0.00002 H 1.37194 1.81452 0.00015 H -1.37195 1.81451 0.00007 H -2.04806 -0.84555 -0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094002 -0.346652 0.000015 2 6 0 0.717301 0.957730 0.000078 3 6 0 -0.717306 0.957727 0.000037 4 6 0 -1.094000 -0.346658 -0.000060 5 8 0 0.000003 -1.158852 -0.000067 6 1 0 2.048064 -0.845543 0.000017 7 1 0 1.371939 1.814516 0.000149 8 1 0 -1.371948 1.814509 0.000069 9 1 0 -2.048060 -0.845553 -0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357688 0.000000 3 C 2.232093 1.434607 0.000000 4 C 2.188002 2.232093 1.357689 0.000000 5 O 1.362535 2.234823 2.234824 1.362535 0.000000 6 H 1.076627 2.241143 3.301372 3.181423 2.071887 7 H 2.178967 1.078255 2.258104 3.278952 3.274618 8 H 3.278952 2.258104 1.078254 2.178967 3.274618 9 H 3.181424 3.301371 2.241144 1.076627 2.071888 6 7 8 9 6 H 0.000000 7 H 2.744642 0.000000 8 H 4.332708 2.743887 0.000000 9 H 4.096124 4.332708 2.744642 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] 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 6 0 -1.094001 0.346653 0.000015 2 6 0 -0.717302 -0.957729 0.000078 3 6 0 0.717305 -0.957728 0.000037 4 6 0 1.094001 0.346656 -0.000060 5 8 0 -0.000001 1.158852 -0.000067 6 1 0 -2.048063 0.845546 0.000017 7 1 0 -1.371941 -1.814514 0.000149 8 1 0 1.371946 -1.814511 0.000069 9 1 0 2.048061 0.845550 -0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4779813 9.2897787 4.6914682 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9615939821 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= 114 RedAO= T EigKep= 5.32D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+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=22492406. 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) = -230.083411626 A.U. after 14 cycles NFock= 14 Conv=0.72D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 114 NOA= 18 NOB= 18 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.15943914D+02 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=22430163. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 5.76D-15 3.33D-09 XBig12= 5.18D+01 5.00D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.76D-15 3.33D-09 XBig12= 1.41D+01 9.62D-01. 27 vectors produced by pass 2 Test12= 5.76D-15 3.33D-09 XBig12= 1.32D-01 7.81D-02. 27 vectors produced by pass 3 Test12= 5.76D-15 3.33D-09 XBig12= 3.52D-04 3.43D-03. 27 vectors produced by pass 4 Test12= 5.76D-15 3.33D-09 XBig12= 5.91D-07 2.32D-04. 22 vectors produced by pass 5 Test12= 5.76D-15 3.33D-09 XBig12= 1.27D-09 9.10D-06. 4 vectors produced by pass 6 Test12= 5.76D-15 3.33D-09 XBig12= 2.30D-12 3.19D-07. 1 vectors produced by pass 7 Test12= 5.76D-15 3.33D-09 XBig12= 1.47D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 40.20 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18614 -10.21921 -10.21918 -10.17127 -10.17087 Alpha occ. eigenvalues -- -1.11265 -0.80189 -0.74776 -0.60146 -0.57192 Alpha occ. eigenvalues -- -0.54457 -0.45176 -0.44846 -0.41531 -0.40123 Alpha occ. eigenvalues -- -0.37573 -0.28351 -0.23477 Alpha virt. eigenvalues -- 0.00673 0.05943 0.06325 0.08511 0.09055 Alpha virt. eigenvalues -- 0.10411 0.15330 0.18503 0.25089 0.30469 Alpha virt. eigenvalues -- 0.32644 0.35367 0.39147 0.39186 0.39230 Alpha virt. eigenvalues -- 0.43728 0.46042 0.47118 0.49860 0.50073 Alpha virt. eigenvalues -- 0.54391 0.59133 0.62773 0.64270 0.64915 Alpha virt. eigenvalues -- 0.70801 0.72788 0.78990 0.79731 0.81671 Alpha virt. eigenvalues -- 0.84610 0.88555 0.96268 1.03031 1.08173 Alpha virt. eigenvalues -- 1.11452 1.13984 1.16326 1.21682 1.34879 Alpha virt. eigenvalues -- 1.44010 1.46321 1.48239 1.54108 1.55694 Alpha virt. eigenvalues -- 1.57104 1.61229 1.64508 1.66063 1.67917 Alpha virt. eigenvalues -- 1.74565 1.81837 1.84338 1.85843 1.87820 Alpha virt. eigenvalues -- 1.96975 2.00492 2.04280 2.17290 2.19028 Alpha virt. eigenvalues -- 2.28588 2.28934 2.37718 2.52270 2.54506 Alpha virt. eigenvalues -- 2.55775 2.62481 2.63427 2.64808 2.67420 Alpha virt. eigenvalues -- 2.68462 2.70270 2.71520 2.94110 2.97464 Alpha virt. eigenvalues -- 3.02231 3.13440 3.14134 3.16974 3.33219 Alpha virt. eigenvalues -- 3.41567 3.42737 3.50646 3.91878 3.94563 Alpha virt. eigenvalues -- 4.00016 4.06767 4.32490 4.81076 5.30309 Alpha virt. eigenvalues -- 5.77458 23.61102 23.81922 24.16253 24.23186 Alpha virt. eigenvalues -- 49.83835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865536 0.570468 -0.096063 -0.156645 0.356001 0.417622 2 C 0.570468 4.949099 0.479764 -0.096063 -0.074270 -0.042643 3 C -0.096063 0.479764 4.949099 0.570468 -0.074270 0.006451 4 C -0.156645 -0.096063 0.570468 4.865537 0.356001 0.004217 5 O 0.356001 -0.074270 -0.074270 0.356001 7.705761 -0.023680 6 H 0.417622 -0.042643 0.006451 0.004217 -0.023680 0.526327 7 H -0.035435 0.410399 -0.037455 0.008898 0.003924 -0.001369 8 H 0.008898 -0.037455 0.410399 -0.035435 0.003924 -0.000207 9 H 0.004217 0.006451 -0.042643 0.417622 -0.023680 -0.000482 7 8 9 1 C -0.035435 0.008898 0.004217 2 C 0.410399 -0.037455 0.006451 3 C -0.037455 0.410399 -0.042643 4 C 0.008898 -0.035435 0.417622 5 O 0.003924 0.003924 -0.023680 6 H -0.001369 -0.000207 -0.000482 7 H 0.552424 -0.002621 -0.000207 8 H -0.002621 0.552424 -0.001369 9 H -0.000207 -0.001369 0.526327 Mulliken charges: 1 1 C 0.065399 2 C -0.165750 3 C -0.165750 4 C 0.065399 5 O -0.229710 6 H 0.113763 7 H 0.101443 8 H 0.101443 9 H 0.113763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179163 2 C -0.064308 3 C -0.064308 4 C 0.179163 5 O -0.229710 APT charges: 1 1 C 0.133907 2 C -0.078075 3 C -0.078076 4 C 0.133907 5 O -0.431221 6 H 0.085289 7 H 0.074490 8 H 0.074490 9 H 0.085289 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219196 2 C -0.003585 3 C -0.003586 4 C 0.219196 5 O -0.431221 Electronic spatial extent (au): = 290.5474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6222 Z= 0.0000 Tot= 0.6222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0422 YY= -28.0557 ZZ= -31.7870 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9195 YY= -0.0941 ZZ= -3.8254 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.4585 ZZZ= -0.0006 XYY= 0.0000 XXY= 4.3360 XXZ= -0.0003 XZZ= 0.0000 YZZ= 3.3201 YYZ= 0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.9957 YYYY= -164.1325 ZZZZ= -33.8594 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.0033 ZZZX= 0.0029 ZZZY= 0.0044 XXYY= -47.7304 XXZZ= -40.8188 YYZZ= -35.9431 XXYZ= 0.0004 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 1.609615939821D+02 E-N=-8.589048238556D+02 KE= 2.292361768552D+02 Exact polarizability: 50.898 0.000 47.375 -0.001 -0.002 22.336 Approx polarizability: 76.797 0.000 81.848 -0.001 -0.003 32.840 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 --- -5.2981 -0.0005 0.0010 0.0012 4.2390 4.3658 Low frequencies --- 615.2687 623.0837 734.3899 Diagonal vibrational polarizability: 0.4241415 2.2642910 6.5035003 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 -- 615.2687 623.0837 734.3899 Red. masses -- 2.8920 3.4118 1.3145 Frc consts -- 0.6450 0.7804 0.4177 IR Inten -- 0.0000 23.9041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 -0.12 2 6 0.00 0.00 0.25 0.00 0.00 0.10 0.00 0.00 -0.02 3 6 0.00 0.00 -0.25 0.00 0.00 0.10 0.00 0.00 0.02 4 6 0.00 0.00 0.15 0.00 0.00 -0.22 0.00 0.00 0.12 5 8 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 6 1 0.00 0.00 -0.44 0.00 0.00 -0.63 0.00 0.00 0.62 7 1 0.00 0.00 0.47 0.00 0.00 -0.05 0.00 0.00 0.31 8 1 0.00 0.00 -0.47 0.00 0.00 -0.05 0.00 0.00 -0.31 9 1 0.00 0.00 0.44 0.00 0.00 -0.63 0.00 0.00 -0.62 4 5 6 A A A Frequencies -- 758.3097 850.5058 884.3076 Red. masses -- 1.2510 1.2877 1.3289 Frc consts -- 0.4239 0.5488 0.6123 IR Inten -- 103.5588 0.0015 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 -0.05 2 6 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.11 3 6 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.11 4 6 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.05 5 8 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.46 0.00 0.00 0.49 0.00 0.00 0.27 7 1 0.00 0.00 -0.53 0.00 0.00 -0.50 0.00 0.00 -0.64 8 1 0.00 0.00 -0.53 0.00 0.00 -0.50 0.00 0.00 0.64 9 1 0.00 0.00 -0.46 0.00 0.00 0.49 0.00 0.00 -0.27 7 8 9 A A A Frequencies -- 888.5716 894.8115 1013.9644 Red. masses -- 4.7592 5.9528 1.4749 Frc consts -- 2.2139 2.8083 0.8934 IR Inten -- 15.6622 0.4113 44.2857 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.07 0.00 -0.15 0.18 0.00 -0.07 -0.03 0.00 2 6 0.03 -0.15 0.00 0.26 0.30 0.00 0.09 0.01 0.00 3 6 -0.03 -0.15 0.00 0.26 -0.30 0.00 -0.09 0.01 0.00 4 6 -0.22 -0.07 0.00 -0.15 -0.18 0.00 0.07 -0.03 0.00 5 8 0.00 0.37 0.00 -0.14 0.00 0.00 0.00 0.10 0.00 6 1 0.02 -0.46 0.00 -0.30 -0.08 0.00 -0.16 -0.20 0.00 7 1 -0.35 0.13 0.00 0.13 0.41 0.00 0.55 -0.34 0.00 8 1 0.35 0.13 0.00 0.13 -0.41 0.00 -0.55 -0.34 0.00 9 1 -0.02 -0.46 0.00 -0.30 0.08 0.00 0.16 -0.20 0.00 10 11 12 A A A Frequencies -- 1058.0604 1087.1677 1164.1713 Red. masses -- 1.6943 2.9326 1.7917 Frc consts -- 1.1176 2.0422 1.4307 IR Inten -- 1.8030 13.4343 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.00 0.23 0.06 0.00 -0.04 0.04 0.00 2 6 -0.02 0.03 0.00 0.15 0.00 0.00 -0.10 -0.12 0.00 3 6 -0.02 -0.03 0.00 -0.15 0.00 0.00 0.10 -0.12 0.00 4 6 0.14 0.03 0.00 -0.23 0.06 0.00 0.04 0.04 0.00 5 8 -0.12 0.00 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 6 1 -0.04 -0.37 0.00 0.37 0.30 0.00 0.22 0.55 0.00 7 1 -0.45 0.36 0.00 0.39 -0.17 0.00 0.12 -0.32 0.00 8 1 -0.45 -0.36 0.00 -0.39 -0.17 0.00 -0.12 -0.32 0.00 9 1 -0.04 0.37 0.00 -0.37 0.30 0.00 -0.22 0.55 0.00 13 14 15 A A A Frequencies -- 1198.7365 1285.1644 1412.6154 Red. masses -- 2.6931 1.2421 2.9561 Frc consts -- 2.2801 1.2087 3.4755 IR Inten -- 18.5834 0.0797 3.5453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 0.00 -0.04 -0.06 0.00 -0.14 0.00 0.00 2 6 0.02 0.02 0.00 0.06 -0.03 0.00 0.25 -0.09 0.00 3 6 0.02 -0.02 0.00 0.06 0.03 0.00 -0.25 -0.09 0.00 4 6 -0.13 0.12 0.00 -0.04 0.06 0.00 0.14 0.00 0.00 5 8 0.25 0.00 0.00 -0.03 0.00 0.00 0.00 0.04 0.00 6 1 -0.28 -0.42 0.00 0.26 0.51 0.00 0.05 0.40 0.00 7 1 -0.33 0.28 0.00 -0.32 0.26 0.00 -0.34 0.37 0.00 8 1 -0.33 -0.28 0.00 -0.32 -0.26 0.00 0.34 0.37 0.00 9 1 -0.28 0.42 0.00 0.26 -0.51 0.00 -0.05 0.40 0.00 16 17 18 A A A Frequencies -- 1510.1496 1593.5601 3240.1935 Red. masses -- 3.4325 4.5516 1.0895 Frc consts -- 4.6122 6.8101 6.7394 IR Inten -- 17.8398 0.6594 2.9574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.28 0.00 -0.04 0.26 0.00 0.01 -0.01 0.00 2 6 0.02 -0.17 0.00 0.10 -0.29 0.00 -0.03 -0.05 0.00 3 6 -0.02 -0.17 0.00 0.10 0.29 0.00 -0.03 0.05 0.00 4 6 0.01 0.28 0.00 -0.04 -0.26 0.00 0.01 0.01 0.00 5 8 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.42 -0.43 0.00 -0.33 -0.16 0.00 -0.19 0.10 0.00 7 1 -0.07 -0.15 0.00 -0.45 0.08 0.00 0.40 0.54 0.00 8 1 0.07 -0.15 0.00 -0.45 -0.08 0.00 0.40 -0.54 0.00 9 1 0.42 -0.43 0.00 -0.33 0.16 0.00 -0.19 -0.10 0.00 19 20 21 A A A Frequencies -- 3250.9404 3275.1528 3281.7264 Red. masses -- 1.0946 1.1007 1.1086 Frc consts -- 6.8157 6.9563 7.0347 IR Inten -- 0.8300 1.2282 0.0307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 2 6 0.04 0.05 0.00 0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 -0.04 0.05 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 4 6 0.02 0.01 0.00 0.05 0.03 0.00 0.05 0.03 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.25 -0.13 0.00 -0.60 0.31 0.00 0.57 -0.30 0.00 7 1 -0.39 -0.51 0.00 -0.12 -0.17 0.00 0.17 0.22 0.00 8 1 0.39 -0.51 0.00 -0.12 0.17 0.00 -0.17 0.22 0.00 9 1 -0.25 -0.13 0.00 -0.59 -0.31 0.00 -0.57 -0.30 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 190.41409 194.27171 384.68580 X 0.00000 1.00000 0.00003 Y 1.00000 0.00000 0.00006 Z -0.00006 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45487 0.44584 0.22515 Rotational constants (GHZ): 9.47798 9.28978 4.69147 Zero-point vibrational energy 183153.4 (Joules/Mol) 43.77470 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 885.23 896.48 1056.62 1091.04 1223.69 (Kelvin) 1272.32 1278.45 1287.43 1458.87 1522.31 1564.19 1674.98 1724.71 1849.06 2032.44 2172.77 2292.77 4661.91 4677.37 4712.21 4721.67 Zero-point correction= 0.069759 (Hartree/Particle) Thermal correction to Energy= 0.073470 Thermal correction to Enthalpy= 0.074414 Thermal correction to Gibbs Free Energy= 0.043494 Sum of electronic and zero-point Energies= -230.013652 Sum of electronic and thermal Energies= -230.009942 Sum of electronic and thermal Enthalpies= -230.008998 Sum of electronic and thermal Free Energies= -230.039917 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.103 13.337 65.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 24.168 Vibrational 44.326 7.375 2.338 Vibration 1 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.986341D-20 -20.005973 -46.065455 Total V=0 0.120523D+13 12.081070 27.817691 Vib (Bot) 0.104738D-31 -31.979897 -73.636433 Vib (Bot) 1 0.238872D+00 -0.621835 -1.431828 Vib (V=0) 0.127981D+01 0.107146 0.246713 Vib (V=0) 1 0.105413D+01 0.022894 0.052716 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220531D+08 7.343470 16.908964 Rotational 0.427026D+05 4.630454 10.662014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001561 -0.000003567 -0.000000003 2 6 0.000002493 0.000001153 0.000000790 3 6 -0.000002247 -0.000000392 -0.000001174 4 6 -0.000001634 -0.000002605 0.000001313 5 8 0.000000012 0.000004843 -0.000000928 6 1 0.000000856 0.000000590 -0.000000016 7 1 -0.000000380 -0.000000468 0.000000060 8 1 0.000000103 -0.000000059 -0.000000156 9 1 -0.000000763 0.000000506 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001584 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 --- 0.02252 0.02790 0.04370 0.05401 0.06043 Eigenvalues --- 0.06070 0.06144 0.14940 0.17289 0.20437 Eigenvalues --- 0.22402 0.22606 0.28398 0.39200 0.62627 Eigenvalues --- 0.73580 0.78267 0.95434 1.06972 1.33938 Eigenvalues --- 1.37262 Angle between quadratic step and forces= 52.88 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 2.06736 0.00000 0.00000 0.00000 0.00000 2.06737 Y1 -0.65508 0.00000 0.00000 0.00000 0.00000 -0.65508 Z1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 X2 1.35550 0.00000 0.00000 0.00000 0.00000 1.35551 Y2 1.80985 0.00000 0.00000 0.00000 0.00000 1.80985 Z2 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 X3 -1.35551 0.00000 0.00000 0.00000 0.00000 -1.35552 Y3 1.80984 0.00000 0.00000 0.00000 0.00000 1.80984 Z3 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 X4 -2.06736 0.00000 0.00000 -0.00001 -0.00001 -2.06737 Y4 -0.65509 0.00000 0.00000 0.00000 0.00000 -0.65509 Z4 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 X5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y5 -2.18991 0.00000 0.00000 0.00001 0.00001 -2.18991 Z5 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00013 X6 3.87028 0.00000 0.00000 0.00001 0.00001 3.87029 Y6 -1.59784 0.00000 0.00000 0.00000 0.00000 -1.59784 Z6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 X7 2.59259 0.00000 0.00000 0.00000 0.00000 2.59259 Y7 3.42894 0.00000 0.00000 0.00000 0.00000 3.42894 Z7 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 X8 -2.59261 0.00000 0.00000 0.00000 0.00000 -2.59261 Y8 3.42893 0.00000 0.00000 0.00000 0.00000 3.42892 Z8 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 X9 -3.87027 0.00000 0.00000 -0.00001 -0.00001 -3.87028 Y9 -1.59786 0.00000 0.00000 0.00000 0.00000 -1.59786 Z9 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-7.032443D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:04:24 2014.