Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023118/Gau-15760.inp" -scrdir="/home/scan-user-1/run/10023118/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15761. 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 23-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3093607.cx1b/rwf --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=2,38=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 C 1.13696 0. 0.09382 C -0.98139 0.66506 0.03156 C -0.98139 -0.66505 0.03156 H 1.53429 0. 1.12379 H -1.77469 1.39442 0.07208 H -1.77469 -1.39442 0.07209 H 1.94937 0. -0.63792 O 0.31379 -1.15094 -0.09823 O 0.3138 1.15094 -0.09823 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 1.136956 -0.000001 0.093822 2 6 0 -0.981394 0.665055 0.031557 3 6 0 -0.981394 -0.665054 0.031560 4 1 0 1.534286 -0.000002 1.123790 5 1 0 -1.774689 1.394424 0.072083 6 1 0 -1.774690 -1.394423 0.072086 7 1 0 1.949373 0.000000 -0.637923 8 8 0 0.313794 -1.150939 -0.098230 9 8 0 0.313795 1.150939 -0.098228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221167 0.000000 3 C 2.221166 1.330109 0.000000 4 H 1.103950 2.822042 2.822039 0.000000 5 H 3.228401 1.078396 2.207353 3.741634 0.000000 6 H 3.228400 2.207354 1.078397 3.741632 2.788847 7 H 1.093376 3.078944 3.078945 1.809953 4.039451 8 O 1.427984 2.234321 1.389403 2.075473 3.296914 9 O 1.427985 1.389403 2.234321 2.075474 2.109516 6 7 8 9 6 H 0.000000 7 H 4.039452 0.000000 8 O 2.109516 2.071484 0.000000 9 O 3.296914 2.071484 2.301878 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 -1.136956 -0.000002 0.093822 2 6 0 0.981396 -0.665053 0.031557 3 6 0 0.981392 0.665056 0.031560 4 1 0 -1.534286 -0.000002 1.123790 5 1 0 1.774692 -1.394420 0.072083 6 1 0 1.774687 1.394427 0.072086 7 1 0 -1.949373 -0.000005 -0.637923 8 8 0 -0.313797 1.150938 -0.098230 9 8 0 -0.313792 -1.150940 -0.098228 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520654 8.5606230 4.5431928 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6644166839 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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=7023223. 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) = -267.110479150 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66865 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57129 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655110 -0.060699 -0.060699 0.352117 0.006379 0.006379 2 C -0.060699 4.824606 0.629360 0.007491 0.372554 -0.041800 3 C -0.060699 0.629360 4.824607 0.007491 -0.041800 0.372554 4 H 0.352117 0.007491 0.007491 0.673690 -0.000051 -0.000051 5 H 0.006379 0.372554 -0.041800 -0.000051 0.529479 0.000924 6 H 0.006379 -0.041800 0.372554 -0.000051 0.000924 0.529479 7 H 0.370653 0.004577 0.004577 -0.067026 -0.000197 -0.000197 8 O 0.264421 -0.046102 0.249820 -0.054131 0.002674 -0.034818 9 O 0.264420 0.249820 -0.046102 -0.054131 -0.034818 0.002674 7 8 9 1 C 0.370653 0.264421 0.264420 2 C 0.004577 -0.046102 0.249820 3 C 0.004577 0.249820 -0.046102 4 H -0.067026 -0.054131 -0.054131 5 H -0.000197 0.002674 -0.034818 6 H -0.000197 -0.034818 0.002674 7 H 0.593375 -0.032262 -0.032262 8 O -0.032262 8.165783 -0.042693 9 O -0.032262 -0.042693 8.165784 Mulliken charges: 1 1 C 0.201920 2 C 0.060193 3 C 0.060192 4 H 0.134601 5 H 0.164857 6 H 0.164857 7 H 0.158762 8 O -0.472691 9 O -0.472692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495283 2 C 0.225050 3 C 0.225049 8 O -0.472691 9 O -0.472692 APT charges: 1 1 C 0.770033 2 C 0.237571 3 C 0.237571 4 H -0.097170 5 H 0.082462 6 H 0.082462 7 H -0.046116 8 O -0.633406 9 O -0.633407 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626748 2 C 0.320033 3 C 0.320032 8 O -0.633406 9 O -0.633407 Electronic spatial extent (au): = 296.4290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5946 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= 0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= 0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1013 YYY= 0.0000 ZZZ= -0.8353 XYY= 6.3067 XXY= 0.0000 XXZ= -0.3975 XZZ= -3.2716 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6537 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0000 XXXZ= 3.0414 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= 0.0871 ZZXY= 0.0000 N-N= 1.776644166839D+02 E-N=-9.803345343440D+02 KE= 2.647884089790D+02 Exact polarizability: 40.131 0.000 37.495 -0.077 0.000 22.090 Approx polarizability: 51.837 0.000 68.277 0.489 0.000 30.556 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 --- -0.0019 -0.0018 -0.0016 1.6496 5.3678 6.2491 Low frequencies --- 152.6189 509.6675 715.4924 Diagonal vibrational polarizability: 4.9484936 3.8899811 16.5777963 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 -- 152.6188 509.6675 715.4924 Red. masses -- 2.6202 4.5514 1.4440 Frc consts -- 0.0360 0.6966 0.4355 IR Inten -- 11.3020 0.1349 44.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.18 0.00 -0.07 0.00 -0.04 0.00 -0.01 2 6 -0.02 0.00 0.10 -0.01 0.00 0.34 0.02 0.00 0.09 3 6 -0.02 0.00 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 4 1 0.55 0.00 0.37 0.00 -0.13 0.00 -0.06 0.00 -0.01 5 1 -0.03 0.00 0.21 -0.03 -0.01 0.58 0.02 -0.05 -0.69 6 1 -0.03 0.00 0.21 0.03 -0.01 -0.58 0.02 0.05 -0.69 7 1 -0.25 0.00 0.54 0.00 0.03 0.00 -0.04 0.00 -0.01 8 8 -0.01 -0.02 -0.18 0.01 0.03 0.18 0.00 -0.09 -0.02 9 8 -0.01 0.02 -0.18 -0.01 0.03 -0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7284 780.2676 885.4642 Red. masses -- 3.6433 1.2719 8.1836 Frc consts -- 1.1274 0.4562 3.7804 IR Inten -- 13.0434 0.2019 15.8724 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 -0.01 0.07 0.00 0.01 -0.11 -0.19 0.33 0.00 3 6 -0.11 0.01 0.07 0.00 0.01 0.11 0.19 0.33 0.00 4 1 0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 5 1 0.13 0.22 -0.53 -0.06 -0.01 0.70 -0.20 0.34 -0.16 6 1 0.13 -0.22 -0.53 0.06 -0.01 -0.70 0.20 0.34 0.16 7 1 0.08 0.00 0.04 0.00 0.01 0.00 0.00 0.24 0.00 8 8 0.01 0.26 0.00 0.01 0.00 0.01 0.28 -0.18 0.00 9 8 0.01 -0.26 0.00 -0.01 0.00 -0.01 -0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.9594 1008.9149 1023.8425 Red. masses -- 3.4676 4.6313 5.4006 Frc consts -- 1.8205 2.7775 3.3355 IR Inten -- 90.8674 15.8308 15.8748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 -0.12 2 6 0.05 0.03 0.02 0.32 -0.03 -0.01 -0.22 0.00 -0.02 3 6 -0.05 0.03 -0.02 -0.32 -0.03 0.01 -0.22 0.00 -0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 -0.08 5 1 0.33 0.32 0.10 0.50 0.16 -0.01 -0.32 -0.08 0.01 6 1 -0.33 0.32 -0.10 -0.50 0.16 0.01 -0.32 0.08 0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 -0.05 8 8 -0.02 -0.19 0.04 0.19 0.05 0.00 -0.01 -0.17 0.07 9 8 0.02 -0.19 -0.04 -0.19 0.05 0.00 -0.01 0.17 0.07 10 11 12 A A A Frequencies -- 1121.0455 1167.2054 1205.5269 Red. masses -- 1.7688 1.5617 2.3232 Frc consts -- 1.3097 1.2535 1.9893 IR Inten -- 34.1596 14.4592 171.1797 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.09 0.09 0.00 0.16 0.12 0.00 -0.03 2 6 0.11 -0.06 0.01 0.02 -0.03 0.01 0.11 0.02 0.01 3 6 0.11 0.06 0.01 0.02 0.03 0.01 0.11 -0.02 0.01 4 1 0.32 0.00 0.01 -0.58 0.00 -0.09 0.05 0.00 -0.05 5 1 -0.31 -0.54 -0.03 -0.13 -0.20 -0.03 0.50 0.43 0.04 6 1 -0.31 0.54 -0.03 -0.13 0.20 -0.03 0.50 -0.43 0.04 7 1 -0.19 0.00 0.16 0.59 0.00 -0.37 0.10 0.00 -0.02 8 8 -0.08 0.04 0.02 -0.04 0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.08 -0.04 0.02 -0.04 -0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.6209 1315.5642 1466.7248 Red. masses -- 1.0788 1.2804 1.3628 Frc consts -- 0.9470 1.3057 1.7274 IR Inten -- 0.7431 2.4712 8.3140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 0.01 0.08 0.06 0.01 -0.06 -0.04 -0.01 3 6 -0.03 0.00 -0.01 -0.08 0.06 -0.01 0.06 -0.04 0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 -0.04 0.12 0.17 0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 0.04 -0.12 0.17 -0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 -0.01 0.01 -0.03 -0.02 -0.04 0.01 -0.05 0.02 0.00 9 8 0.01 0.01 0.03 0.02 -0.04 -0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4274 1702.6824 2973.7690 Red. masses -- 1.1056 5.8154 1.0725 Frc consts -- 1.6003 9.9333 5.5879 IR Inten -- 7.2734 29.6363 125.8513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.02 0.03 0.00 0.01 0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 0.01 0.00 0.00 0.00 4 1 0.65 0.00 0.27 0.04 0.00 0.00 -0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 -0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 -0.05 0.00 0.00 0.00 7 1 0.45 0.00 -0.54 0.07 0.00 -0.03 -0.11 0.00 -0.13 8 8 -0.01 -0.01 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3509 3300.8485 3326.2142 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9878 7.2551 IR Inten -- 50.2907 1.4521 1.6060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.01 0.00 0.00 0.52 -0.48 0.03 0.51 -0.48 0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 -0.03 0.51 0.48 0.03 7 1 0.72 0.00 0.67 0.00 0.00 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60054 210.81891 397.24073 X -0.00001 0.99999 -0.00426 Y 1.00000 0.00001 0.00000 Z 0.00000 0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41084 0.21804 Rotational constants (GHZ): 8.95207 8.56062 4.54319 Zero-point vibrational energy 180803.2 (Joules/Mol) 43.21300 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.58 733.30 1029.43 1042.72 1122.63 (Kelvin) 1273.98 1358.15 1451.60 1473.08 1612.93 1679.35 1734.48 1756.20 1892.80 2110.29 2255.18 2449.78 4278.59 4482.29 4749.18 4785.67 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.740 Vibration 1 0.619 1.900 2.639 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571249D-19 -19.243175 -44.309048 Total V=0 0.270482D+13 12.432139 28.626057 Vib (Bot) 0.511218D-31 -31.291394 -72.051097 Vib (Bot) 1 0.132759D+01 0.123062 0.283362 Vib (Bot) 2 0.319694D+00 -0.495265 -1.140391 Vib (V=0) 0.242058D+01 0.383920 0.884008 Vib (V=0) 1 0.191862D+01 0.282989 0.651606 Vib (V=0) 2 0.109347D+01 0.038806 0.089354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465130D+05 4.667574 10.747486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004556 0.000000225 -0.000013627 2 6 -0.000003803 0.000004233 -0.000000951 3 6 -0.000004615 -0.000004689 -0.000001736 4 1 -0.000006761 0.000000046 0.000000777 5 1 -0.000000856 -0.000000106 0.000000615 6 1 -0.000000477 0.000000486 0.000000572 7 1 0.000004580 -0.000000085 -0.000002170 8 8 0.000008290 -0.000001095 0.000008448 9 8 0.000008198 0.000000986 0.000008072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013627 RMS 0.000004848 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 --- 0.00307 0.02577 0.04875 0.05242 0.06514 Eigenvalues --- 0.08155 0.08940 0.14634 0.15118 0.16348 Eigenvalues --- 0.21059 0.21435 0.33471 0.41460 0.47768 Eigenvalues --- 0.64909 0.76089 0.86229 0.90115 0.96880 Eigenvalues --- 1.57856 Angle between quadratic step and forces= 73.72 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000036 0.000000 -0.000007 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.14854 0.00000 0.00000 0.00002 0.00002 2.14855 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.17730 -0.00001 0.00000 -0.00005 0.00000 0.17729 X2 -1.85457 0.00000 0.00000 -0.00002 -0.00002 -1.85458 Y2 1.25677 0.00000 0.00000 0.00000 0.00000 1.25677 Z2 0.05963 0.00000 0.00000 -0.00005 -0.00002 0.05961 X3 -1.85457 0.00000 0.00000 -0.00002 -0.00002 -1.85458 Y3 -1.25677 0.00000 0.00000 0.00000 0.00000 -1.25677 Z3 0.05964 0.00000 0.00000 -0.00005 -0.00003 0.05961 X4 2.89938 -0.00001 0.00000 0.00013 0.00012 2.89950 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 2.12366 0.00000 0.00000 -0.00011 -0.00005 2.12361 X5 -3.35368 0.00000 0.00000 -0.00003 -0.00003 -3.35370 Y5 2.63508 0.00000 0.00000 0.00000 0.00000 2.63507 Z5 0.13622 0.00000 0.00000 -0.00009 -0.00008 0.13614 X6 -3.35368 0.00000 0.00000 -0.00003 -0.00003 -3.35371 Y6 -2.63508 0.00000 0.00000 0.00001 0.00001 -2.63507 Z6 0.13622 0.00000 0.00000 -0.00010 -0.00008 0.13614 X7 3.68378 0.00000 0.00000 -0.00007 -0.00006 3.68372 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.20550 0.00000 0.00000 -0.00017 -0.00011 -1.20561 X8 0.59298 0.00001 0.00000 0.00001 0.00001 0.59299 Y8 -2.17496 0.00000 0.00000 -0.00002 -0.00002 -2.17498 Z8 -0.18563 0.00001 0.00000 0.00015 0.00019 -0.18544 X9 0.59299 0.00001 0.00000 0.00001 0.00001 0.59299 Y9 2.17496 0.00000 0.00000 0.00002 0.00002 2.17498 Z9 -0.18562 0.00001 0.00000 0.00015 0.00019 -0.18544 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.299918D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 3 minutes 18.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 23 16:30:17 2016.