Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5520. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\MALEIC_freq_631g.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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; --------------- maleic_opt_631g --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13186 -0.15909 -0.00019 O 0.00004 -0.97193 0.00007 C -1.13204 -0.15875 -0.00047 C -0.66781 1.25828 -0.00003 C 0.66786 1.25816 -0.00019 H -1.36115 2.08922 0.00032 H 1.36124 2.08908 -0.00004 O -2.24561 -0.59974 0.00021 O 2.24566 -0.59958 0.00034 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 1.131855 -0.159090 -0.000187 2 8 0 0.000043 -0.971930 0.000066 3 6 0 -1.132035 -0.158746 -0.000467 4 6 0 -0.667808 1.258282 -0.000026 5 6 0 0.667857 1.258160 -0.000192 6 1 0 -1.361153 2.089220 0.000323 7 1 0 1.361239 2.089077 -0.000042 8 8 0 -2.245613 -0.599735 0.000212 9 8 0 2.245657 -0.599577 0.000341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393452 0.000000 3 C 2.263890 1.393868 0.000000 4 C 2.290793 2.328062 1.491132 0.000000 5 C 1.491272 2.327934 2.290684 1.335665 0.000000 6 H 3.357080 3.350148 2.259612 1.082213 2.192611 7 H 2.259839 3.350018 3.356952 2.192545 1.082221 8 O 3.406091 2.276291 1.197718 2.437559 3.455442 9 O 1.197741 2.276275 3.406338 3.455419 2.437343 6 7 8 9 6 H 0.000000 7 H 2.722392 0.000000 8 O 2.830680 4.498788 0.000000 9 O 4.498745 2.830381 4.491270 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 6 0 -1.131855 0.159090 -0.000187 2 8 0 -0.000043 0.971930 0.000066 3 6 0 1.132035 0.158746 -0.000467 4 6 0 0.667808 -1.258282 -0.000026 5 6 0 -0.667857 -1.258160 -0.000192 6 1 0 1.361153 -2.089220 0.000323 7 1 0 -1.361239 -2.089077 -0.000042 8 8 0 2.245613 0.599735 0.000212 9 8 0 -2.245657 0.599577 0.000341 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8445539 2.4472296 1.8026889 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 274.3642387483 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=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=18959936. 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) = -379.289544459 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -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=18905727. 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= 2.24D+01 9.45D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 6.27D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 4.69D-03 1.75D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.36D-05 8.43D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.54D-08 2.79D-05. 6 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 9.07D-12 5.37D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 4.39D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 168 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 -- -19.22793 -19.18062 -19.18054 -10.35455 -10.35450 Alpha occ. eigenvalues -- -10.25823 -10.25736 -1.15254 -1.08989 -1.05190 Alpha occ. eigenvalues -- -0.85815 -0.70973 -0.64292 -0.60597 -0.52414 Alpha occ. eigenvalues -- -0.50826 -0.48821 -0.47201 -0.45193 -0.42648 Alpha occ. eigenvalues -- -0.42009 -0.34702 -0.33137 -0.32674 -0.29929 Alpha virt. eigenvalues -- -0.11711 0.02381 0.05103 0.08982 0.12217 Alpha virt. eigenvalues -- 0.14148 0.18417 0.21127 0.27820 0.29623 Alpha virt. eigenvalues -- 0.38960 0.39432 0.46758 0.48052 0.49206 Alpha virt. eigenvalues -- 0.55425 0.55905 0.58260 0.59882 0.62347 Alpha virt. eigenvalues -- 0.63885 0.64860 0.74305 0.75743 0.79812 Alpha virt. eigenvalues -- 0.80605 0.84889 0.89714 0.92557 0.95136 Alpha virt. eigenvalues -- 0.96296 0.99210 1.01924 1.02247 1.07493 Alpha virt. eigenvalues -- 1.12087 1.12777 1.29043 1.31575 1.34269 Alpha virt. eigenvalues -- 1.35587 1.41026 1.46619 1.49173 1.50490 Alpha virt. eigenvalues -- 1.59374 1.70030 1.73202 1.73936 1.76521 Alpha virt. eigenvalues -- 1.76956 1.77832 1.78250 1.79964 1.90502 Alpha virt. eigenvalues -- 1.92707 1.97073 2.03899 2.05358 2.10202 Alpha virt. eigenvalues -- 2.22305 2.24734 2.27979 2.30525 2.49427 Alpha virt. eigenvalues -- 2.50507 2.59198 2.61032 2.61893 2.66452 Alpha virt. eigenvalues -- 2.73560 2.79898 2.90850 2.95321 3.00335 Alpha virt. eigenvalues -- 3.12301 3.20114 3.93495 3.97153 4.07771 Alpha virt. eigenvalues -- 4.31404 4.33424 4.42572 4.78286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302433 0.229063 -0.038044 -0.028227 0.337259 0.004138 2 O 0.229063 8.316887 0.228933 -0.097195 -0.097223 0.002362 3 C -0.038044 0.228933 4.302651 0.337252 -0.028225 -0.027293 4 C -0.028227 -0.097195 0.337252 5.221292 0.464449 0.357987 5 C 0.337259 -0.097223 -0.028225 0.464449 5.221482 -0.029623 6 H 0.004138 0.002362 -0.027293 0.357987 -0.029623 0.501460 7 H -0.027268 0.002363 0.004141 -0.029642 0.357995 -0.001869 8 O -0.000112 -0.062861 0.608718 -0.069341 0.004179 -0.000040 9 O 0.608644 -0.062826 -0.000112 0.004186 -0.069397 -0.000037 7 8 9 1 C -0.027268 -0.000112 0.608644 2 O 0.002363 -0.062861 -0.062826 3 C 0.004141 0.608718 -0.000112 4 C -0.029642 -0.069341 0.004186 5 C 0.357995 0.004179 -0.069397 6 H -0.001869 -0.000040 -0.000037 7 H 0.501444 -0.000037 -0.000040 8 O -0.000037 7.933842 -0.000026 9 O -0.000040 -0.000026 7.934043 Mulliken charges: 1 1 C 0.612114 2 O -0.459504 3 C 0.611978 4 C -0.160762 5 C -0.160896 6 H 0.192916 7 H 0.192913 8 O -0.414323 9 O -0.414436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612114 2 O -0.459504 3 C 0.611978 4 C 0.032154 5 C 0.032017 8 O -0.414323 9 O -0.414436 APT charges: 1 1 C 1.035295 2 O -0.784491 3 C 1.035568 4 C -0.085981 5 C -0.085553 6 H 0.086427 7 H 0.086420 8 O -0.643838 9 O -0.643846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.035295 2 O -0.784491 3 C 1.035568 4 C 0.000446 5 C 0.000867 8 O -0.643838 9 O -0.643846 Electronic spatial extent (au): = 611.7051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= -4.0697 Z= -0.0019 Tot= 4.0697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9552 YY= -35.6280 ZZ= -36.7061 XY= 0.0001 XZ= 0.0004 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1921 YY= 4.1351 ZZ= 3.0570 XY= 0.0001 XZ= 0.0004 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0103 YYY= -4.4424 ZZZ= 0.0025 XYY= -0.0002 XXY= -11.1333 XXZ= -0.0044 XZZ= 0.0002 YZZ= 4.2867 YYZ= 0.0023 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8134 YYYY= -199.1511 ZZZZ= -31.0825 XXXY= 0.0051 XXXZ= 0.0110 YYYX= 0.0022 YYYZ= -0.0127 ZZZX= 0.0063 ZZZY= -0.0084 XXYY= -108.4816 XXZZ= -80.8994 YYZZ= -43.5389 XXYZ= -0.0070 YYXZ= 0.0046 ZZXY= 0.0010 N-N= 2.743642387483D+02 E-N=-1.436272753164D+03 KE= 3.759870043441D+02 Exact polarizability: 71.239 0.002 41.285 0.001 0.002 19.918 Approx polarizability: 142.013 0.010 59.975 0.006 0.006 29.983 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 --- -12.5341 -6.8160 0.0005 0.0009 0.0016 11.1266 Low frequencies --- 167.7300 263.9757 400.3069 Diagonal vibrational polarizability: 11.2442613 5.5923099 5.4880472 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 -- 167.7299 263.9757 400.3069 Red. masses -- 15.3942 4.1725 12.9161 Frc consts -- 0.2552 0.1713 1.2195 IR Inten -- 3.0253 0.0000 10.6228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.13 -0.02 0.13 0.00 2 8 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.35 0.00 3 6 0.00 0.00 0.11 0.00 0.00 0.13 0.02 0.13 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.32 -0.02 0.24 0.00 5 6 0.00 0.00 0.08 0.00 0.00 -0.32 0.02 0.24 0.00 6 1 0.00 0.00 -0.12 0.00 0.00 0.60 0.04 0.29 0.00 7 1 0.00 0.00 -0.12 0.00 0.00 -0.60 -0.04 0.29 0.00 8 8 0.00 0.00 -0.48 0.00 0.00 -0.14 0.25 -0.47 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 0.14 -0.25 -0.47 0.00 4 5 6 A A A Frequencies -- 558.2389 636.3435 639.6281 Red. masses -- 4.7679 10.6620 2.5038 Frc consts -- 0.8754 2.5437 0.6035 IR Inten -- 2.3523 0.5131 0.7821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.13 0.00 -0.38 -0.02 0.01 0.00 0.00 0.22 2 8 -0.14 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 -0.15 3 6 -0.13 0.13 0.00 0.38 -0.02 0.01 0.00 0.00 0.22 4 6 0.16 0.17 0.00 0.03 0.03 0.00 0.00 0.00 0.01 5 6 0.16 -0.17 0.00 -0.03 0.03 0.00 0.00 0.00 0.01 6 1 0.43 0.40 0.00 -0.28 -0.24 -0.02 0.00 0.00 -0.66 7 1 0.43 -0.40 0.00 0.28 -0.24 -0.02 0.00 0.00 -0.66 8 8 0.02 -0.23 0.00 0.40 0.13 0.00 0.00 0.00 -0.06 9 8 0.02 0.23 0.00 -0.40 0.13 0.00 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 702.9939 762.0223 853.5347 Red. masses -- 8.8086 8.2948 1.8575 Frc consts -- 2.5649 2.8379 0.7973 IR Inten -- 34.7903 0.0000 68.8352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.33 0.00 0.00 0.00 0.51 0.00 0.00 -0.14 2 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 3 6 -0.03 -0.33 0.00 0.00 0.00 -0.51 0.00 0.00 -0.14 4 6 0.35 -0.22 0.00 0.00 0.00 0.21 0.00 0.00 0.12 5 6 0.35 0.22 0.00 0.00 0.00 -0.21 0.00 0.00 0.12 6 1 0.32 -0.25 0.00 0.00 0.00 0.42 0.00 0.00 -0.68 7 1 0.32 0.25 0.00 0.00 0.00 -0.42 0.00 0.00 -0.68 8 8 -0.21 -0.06 0.00 0.00 0.00 0.13 0.00 0.00 0.03 9 8 -0.21 0.06 0.00 0.00 0.00 -0.13 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 876.9670 911.3881 977.4514 Red. masses -- 9.4442 9.0532 1.2859 Frc consts -- 4.2794 4.4305 0.7238 IR Inten -- 6.0601 112.9550 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.48 0.00 0.62 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.44 0.00 0.01 0.12 0.00 0.00 0.00 -0.11 5 6 -0.01 -0.44 0.00 0.01 -0.12 0.00 0.00 0.00 0.11 6 1 0.12 -0.39 0.00 0.30 0.36 0.00 0.00 0.00 0.70 7 1 -0.12 -0.38 0.00 0.29 -0.37 0.00 0.00 0.00 -0.70 8 8 0.10 0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 9 8 -0.09 0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1065.4768 1085.9665 1277.8163 Red. masses -- 3.2579 1.1621 6.9522 Frc consts -- 2.1791 0.8074 6.6882 IR Inten -- 48.1805 22.3026 158.6363 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.22 0.00 0.01 0.03 0.00 0.16 0.41 0.00 2 8 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 0.00 3 6 0.11 -0.22 0.00 -0.01 0.03 0.00 -0.16 0.41 0.00 4 6 -0.09 0.17 0.00 0.04 -0.04 0.00 -0.04 -0.13 0.00 5 6 -0.09 -0.17 0.00 -0.04 -0.04 0.00 0.04 -0.13 0.00 6 1 0.33 0.53 0.00 0.58 0.40 0.00 -0.32 -0.37 0.00 7 1 0.34 -0.54 0.00 -0.58 0.40 0.00 0.32 -0.37 0.00 8 8 -0.01 0.03 0.00 0.03 0.00 0.00 0.05 -0.06 0.00 9 8 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.05 -0.06 0.00 16 17 18 A A A Frequencies -- 1341.4861 1665.7542 1867.3066 Red. masses -- 1.7672 6.6270 12.8619 Frc consts -- 1.8738 10.8340 26.4232 IR Inten -- 2.5889 2.9143 557.8866 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.00 0.03 0.00 0.51 -0.27 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.02 -0.04 0.00 0.00 0.03 0.00 0.51 0.27 0.00 4 6 0.07 0.16 0.00 0.50 0.04 0.00 -0.05 -0.03 0.00 5 6 0.07 -0.16 0.00 -0.50 0.04 0.00 -0.05 0.03 0.00 6 1 -0.58 -0.36 0.00 -0.01 -0.50 0.00 0.10 0.07 0.00 7 1 -0.58 0.36 0.00 0.01 -0.49 0.00 0.10 -0.07 0.00 8 8 -0.03 -0.01 0.00 -0.03 -0.03 0.00 -0.35 -0.15 0.00 9 8 -0.03 0.01 0.00 0.03 -0.03 0.00 -0.35 0.15 0.00 19 20 21 A A A Frequencies -- 1929.2151 3264.2288 3284.0185 Red. masses -- 12.6097 1.0895 1.1088 Frc consts -- 27.6514 6.8396 7.0453 IR Inten -- 56.7355 0.1189 0.1631 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.03 0.00 0.04 -0.05 0.00 0.05 -0.05 0.00 5 6 -0.04 0.03 0.00 0.04 0.05 0.00 -0.05 -0.05 0.00 6 1 -0.12 -0.07 0.00 -0.45 0.54 0.00 -0.45 0.54 0.00 7 1 0.12 -0.07 0.00 -0.45 -0.54 0.00 0.45 0.54 0.00 8 8 0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.67551 737.462981001.13845 X 1.00000 0.00000 0.00003 Y 0.00000 1.00000 -0.00011 Z -0.00003 0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32849 0.11745 0.08652 Rotational constants (GHZ): 6.84455 2.44723 1.80269 Zero-point vibrational energy 146733.0 (Joules/Mol) 35.07004 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.33 379.80 575.95 803.18 915.56 (Kelvin) 920.28 1011.45 1096.38 1228.04 1261.76 1311.28 1406.33 1532.98 1562.46 1838.49 1930.10 2396.65 2686.63 2775.71 4696.49 4724.96 Zero-point correction= 0.055888 (Hartree/Particle) Thermal correction to Energy= 0.061072 Thermal correction to Enthalpy= 0.062016 Thermal correction to Gibbs Free Energy= 0.026814 Sum of electronic and zero-point Energies= -379.233657 Sum of electronic and thermal Energies= -379.228473 Sum of electronic and thermal Enthalpies= -379.227528 Sum of electronic and thermal Free Energies= -379.262730 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.323 18.572 74.089 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.546 12.610 7.663 Vibration 1 0.624 1.882 2.461 Vibration 2 0.671 1.739 1.635 Vibration 3 0.766 1.469 0.962 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.463807D-12 -12.333663 -28.399308 Total V=0 0.235952D+14 13.372824 30.792064 Vib (Bot) 0.770090D-25 -25.113458 -57.825875 Vib (Bot) 1 0.120238D+01 0.080040 0.184300 Vib (Bot) 2 0.734346D+00 -0.134099 -0.308774 Vib (Bot) 3 0.445149D+00 -0.351494 -0.809346 Vib (Bot) 4 0.278893D+00 -0.554562 -1.276927 Vib (V=0) 0.391767D+01 0.593028 1.365498 Vib (V=0) 1 0.180219D+01 0.255801 0.589005 Vib (V=0) 2 0.138841D+01 0.142516 0.328156 Vib (V=0) 3 0.116945D+01 0.067980 0.156530 Vib (V=0) 4 0.107252D+01 0.030406 0.070013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157942D+06 5.198498 11.969985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041741 0.000220721 0.000065996 2 8 -0.000073556 -0.000095729 -0.000085452 3 6 0.000128811 0.000010693 0.000188618 4 6 0.000036789 -0.000016562 -0.000063235 5 6 -0.000063574 -0.000036144 -0.000009382 6 1 0.000022650 0.000037033 -0.000007875 7 1 -0.000017083 0.000023316 0.000004405 8 8 -0.000051511 -0.000032709 -0.000065716 9 8 0.000059215 -0.000110619 -0.000027360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220721 RMS 0.000078734 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 --- 0.01062 0.01641 0.04383 0.04615 0.04719 Eigenvalues --- 0.08809 0.12496 0.14611 0.22902 0.25163 Eigenvalues --- 0.25901 0.26346 0.27957 0.45822 0.49630 Eigenvalues --- 0.64083 0.80497 0.99466 1.50964 1.77742 Eigenvalues --- 1.88055 Angle between quadratic step and forces= 55.85 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000087 0.000041 -0.000004 0.000020 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.13890 -0.00004 0.00000 0.00014 0.00013 2.13903 Y1 -0.30064 0.00022 0.00000 0.00043 0.00033 -0.30031 Z1 -0.00035 0.00007 0.00000 0.00042 0.00041 0.00006 X2 0.00008 -0.00007 0.00000 -0.00010 -0.00012 -0.00004 Y2 -1.83668 -0.00010 0.00000 -0.00003 -0.00011 -1.83680 Z2 0.00012 -0.00009 0.00000 -0.00004 0.00000 0.00013 X3 -2.13924 0.00013 0.00000 0.00020 0.00019 -2.13905 Y3 -0.29999 0.00001 0.00000 -0.00018 -0.00025 -0.30024 Z3 -0.00088 0.00019 0.00000 0.00086 0.00094 0.00006 X4 -1.26197 0.00004 0.00000 0.00002 0.00003 -1.26194 Y4 2.37781 -0.00002 0.00000 -0.00006 -0.00013 2.37768 Z4 -0.00005 -0.00006 0.00000 -0.00008 -0.00001 -0.00006 X5 1.26207 -0.00006 0.00000 -0.00007 -0.00006 1.26201 Y5 2.37758 -0.00004 0.00000 0.00015 0.00005 2.37763 Z5 -0.00036 -0.00001 0.00000 0.00029 0.00030 -0.00006 X6 -2.57221 0.00002 0.00000 0.00058 0.00061 -2.57160 Y6 3.94805 0.00004 0.00000 0.00046 0.00039 3.94845 Z6 0.00061 -0.00001 0.00000 -0.00084 -0.00074 -0.00013 X7 2.57237 -0.00002 0.00000 -0.00068 -0.00065 2.57172 Y7 3.94778 0.00002 0.00000 0.00068 0.00057 3.94836 Z7 -0.00008 0.00000 0.00000 -0.00004 -0.00005 -0.00013 X8 -4.24359 -0.00005 0.00000 0.00006 0.00005 -4.24355 Y8 -1.13333 -0.00003 0.00000 -0.00015 -0.00020 -1.13354 Z8 0.00040 -0.00007 0.00000 -0.00043 -0.00030 0.00010 X9 4.24368 0.00006 0.00000 -0.00017 -0.00018 4.24349 Y9 -1.13304 -0.00011 0.00000 -0.00053 -0.00065 -1.13368 Z9 0.00064 -0.00003 0.00000 -0.00050 -0.00055 0.00009 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-2.370633D-07 Optimization completed. -- Stationary point found. 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,-0.00000354,0.00000130,-0.00117177,0.00032770,-0.00014364,0.02817917| |0.00004174,-0.00022072,-0.00006600,0.00007356,0.00009573,0.00008545,- 0.00012881,-0.00001069,-0.00018862,-0.00003679,0.00001656,0.00006323,0 .00006357,0.00003614,0.00000938,-0.00002265,-0.00003703,0.00000787,0.0 0001708,-0.00002332,-0.00000441,0.00005151,0.00003271,0.00006572,-0.00 005921,0.00011062,0.00002736|||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 3 minutes 50.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 22:59:40 2014.