Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3796. 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 05-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_ETHANE_FLUORINE_freq_631G_DP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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=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; ----------------------------------------- Ethane with Fluorine Frequency 6-31G (dp) ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11208 0.54792 0. C 1.19325 -0.22218 -0.00001 H -0.19873 1.18511 0.88912 H -0.19875 1.1851 -0.88912 H 2.04351 0.46785 -0.00003 H 1.26478 -0.85806 0.887 H 1.26476 -0.85807 -0.88702 F -1.18473 -0.34182 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 6 0 -0.112075 0.547922 -0.000001 2 6 0 1.193248 -0.222183 -0.000013 3 1 0 -0.198727 1.185106 0.889117 4 1 0 -0.198748 1.185097 -0.889124 5 1 0 2.043507 0.467853 -0.000032 6 1 0 1.264784 -0.858058 0.887003 7 1 0 1.264757 -0.858072 -0.887021 8 9 0 -1.184734 -0.341818 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515563 0.000000 3 H 1.097289 2.169933 0.000000 4 H 1.097289 2.169933 1.778241 0.000000 5 H 2.157069 1.095030 2.516476 2.516472 0.000000 6 H 2.158540 1.093733 2.513243 3.077505 1.775185 7 H 2.158539 1.093733 3.077504 2.513243 1.775184 8 F 1.393641 2.380989 2.023415 2.023415 3.328229 6 7 8 6 H 0.000000 7 H 1.774024 0.000000 8 F 2.655822 2.655816 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 0.112075 0.547922 0.000001 2 6 0 -1.193248 -0.222183 0.000013 3 1 0 0.198727 1.185106 -0.889117 4 1 0 0.198748 1.185097 0.889124 5 1 0 -2.043507 0.467852 0.000032 6 1 0 -1.264784 -0.858058 -0.887003 7 1 0 -1.264757 -0.858072 0.887021 8 9 0 1.184734 -0.341818 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 36.1140777 9.3422626 8.1867566 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.0110511371 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 70 RedAO= T EigKep= 5.07D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=4015422. 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) = -179.063518129 A.U. after 13 cycles NFock= 13 Conv=0.29D-09 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 70 NOA= 13 NOB= 13 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=3981142. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.74D-15 3.70D-09 XBig12= 1.24D+01 1.68D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.74D-15 3.70D-09 XBig12= 7.84D-01 2.09D-01. 24 vectors produced by pass 2 Test12= 2.74D-15 3.70D-09 XBig12= 8.41D-03 2.05D-02. 24 vectors produced by pass 3 Test12= 2.74D-15 3.70D-09 XBig12= 1.77D-05 8.56D-04. 24 vectors produced by pass 4 Test12= 2.74D-15 3.70D-09 XBig12= 1.25D-08 2.45D-05. 9 vectors produced by pass 5 Test12= 2.74D-15 3.70D-09 XBig12= 4.85D-12 5.68D-07. 2 vectors produced by pass 6 Test12= 2.74D-15 3.70D-09 XBig12= 1.76D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 131 with 27 vectors. Isotropic polarizability for W= 0.000000 23.62 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66160 -10.25660 -10.18431 -1.16772 -0.75961 Alpha occ. eigenvalues -- -0.62464 -0.48635 -0.48427 -0.43944 -0.39024 Alpha occ. eigenvalues -- -0.38853 -0.32613 -0.32139 Alpha virt. eigenvalues -- 0.10206 0.12540 0.14747 0.15401 0.17703 Alpha virt. eigenvalues -- 0.18840 0.23533 0.50686 0.53615 0.54012 Alpha virt. eigenvalues -- 0.58423 0.63615 0.64950 0.81607 0.82860 Alpha virt. eigenvalues -- 0.86927 0.88224 0.91375 0.97118 1.14310 Alpha virt. eigenvalues -- 1.22483 1.22844 1.37774 1.40113 1.42283 Alpha virt. eigenvalues -- 1.64030 1.65474 1.78088 1.82562 1.89136 Alpha virt. eigenvalues -- 1.95109 2.00077 2.00348 2.03797 2.04648 Alpha virt. eigenvalues -- 2.06595 2.09814 2.22929 2.26080 2.32261 Alpha virt. eigenvalues -- 2.45021 2.46304 2.66940 2.74176 2.75259 Alpha virt. eigenvalues -- 2.79363 2.88482 2.89319 3.03763 3.17069 Alpha virt. eigenvalues -- 3.26532 3.37265 3.45599 3.50830 4.15045 Alpha virt. eigenvalues -- 4.32724 4.57512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.580041 0.358880 0.372332 0.372332 -0.020551 -0.029654 2 C 0.358880 5.005778 -0.047192 -0.047192 0.347499 0.383443 3 H 0.372332 -0.047192 0.672474 -0.055765 0.000973 -0.008182 4 H 0.372332 -0.047192 -0.055765 0.672474 0.000973 0.005997 5 H -0.020551 0.347499 0.000973 0.000973 0.619570 -0.028052 6 H -0.029654 0.383443 -0.008182 0.005997 -0.028052 0.585889 7 H -0.029654 0.383443 0.005997 -0.008182 -0.028052 -0.033122 8 F 0.258500 -0.037460 -0.032054 -0.032054 0.002439 0.001026 7 8 1 C -0.029654 0.258500 2 C 0.383443 -0.037460 3 H 0.005997 -0.032054 4 H -0.008182 -0.032054 5 H -0.028052 0.002439 6 H -0.033122 0.001026 7 H 0.585889 0.001026 8 F 0.001026 9.162491 Mulliken charges: 1 1 C 0.137774 2 C -0.347198 3 H 0.091417 4 H 0.091417 5 H 0.105200 6 H 0.122653 7 H 0.122653 8 F -0.323915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320607 2 C 0.003308 8 F -0.323915 APT charges: 1 1 C 0.646255 2 C 0.017724 3 H -0.070840 4 H -0.070840 5 H -0.009719 6 H -0.011541 7 H -0.011541 8 F -0.489499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.504575 2 C -0.015076 8 F -0.489499 Electronic spatial extent (au): = 182.8023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4377 Y= 0.9362 Z= 0.0000 Tot= 1.7157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0441 YY= -18.0486 ZZ= -18.0127 XY= 0.6224 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3423 YY= 0.6532 ZZ= 0.6891 XY= 0.6224 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2283 YYY= -2.1544 ZZZ= -0.0001 XYY= 2.8612 XXY= 0.0122 XXZ= 0.0000 XZZ= 3.0617 YZZ= -0.9242 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.9813 YYYY= -50.6461 ZZZZ= -29.7857 XXXY= -4.9379 XXXZ= 0.0006 YYYX= -3.3494 YYYZ= 0.0000 ZZZX= 0.0007 ZZZY= 0.0000 XXYY= -30.3363 XXZZ= -27.7520 YYZZ= -12.1606 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.0991 N-N= 7.901105113709D+01 E-N=-5.793335599945D+02 KE= 1.776382842924D+02 Exact polarizability: 24.232 0.428 23.635 0.000 0.000 23.005 Approx polarizability: 30.378 -1.546 30.624 0.000 0.000 29.946 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 --- -0.0015 -0.0014 -0.0005 2.0214 5.2890 10.0160 Low frequencies --- 266.8509 406.5208 815.9337 Diagonal vibrational polarizability: 2.8502289 1.2403506 0.5907445 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 -- 266.8509 406.5208 815.9337 Red. masses -- 1.1296 2.8855 1.0770 Frc consts -- 0.0474 0.2810 0.4224 IR Inten -- 0.5827 5.5592 0.6266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.03 0.19 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 0.00 0.04 3 1 -0.02 0.08 0.13 0.10 0.17 -0.01 -0.27 -0.35 -0.22 4 1 0.02 -0.08 0.13 0.10 0.17 0.01 0.27 0.35 -0.22 5 1 0.00 0.00 -0.60 -0.10 -0.43 0.00 0.00 0.00 -0.17 6 1 0.33 -0.36 0.23 0.53 -0.10 0.01 0.34 0.29 -0.19 7 1 -0.33 0.36 0.23 0.53 -0.10 -0.01 -0.34 -0.29 -0.19 8 9 0.00 0.00 -0.06 -0.21 -0.08 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 900.9593 1078.0150 1140.3929 Red. masses -- 2.1565 3.6034 2.2617 Frc consts -- 1.0313 2.4672 1.7329 IR Inten -- 11.3967 57.4636 37.3641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.15 0.00 0.36 0.01 0.00 -0.05 0.25 0.00 2 6 0.22 -0.01 0.00 -0.14 -0.17 0.00 0.03 -0.17 0.00 3 1 -0.20 -0.10 0.01 0.44 0.06 0.02 -0.16 0.25 -0.01 4 1 -0.20 -0.10 -0.01 0.44 0.06 -0.02 -0.16 0.25 0.01 5 1 0.66 0.54 0.00 -0.02 -0.01 0.00 0.40 0.33 0.00 6 1 -0.18 0.10 -0.05 -0.41 -0.17 0.01 -0.47 0.01 -0.08 7 1 -0.18 0.10 0.05 -0.41 -0.17 -0.01 -0.47 0.01 0.08 8 9 -0.12 0.08 0.00 -0.15 0.11 0.00 0.06 -0.10 0.00 7 8 9 A A A Frequencies -- 1199.4907 1304.8072 1414.5068 Red. masses -- 1.5431 1.1010 1.2264 Frc consts -- 1.3081 1.1044 1.4458 IR Inten -- 4.8539 0.0070 1.9457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 -0.02 0.07 0.00 0.00 2 6 0.00 0.00 -0.12 0.00 0.00 0.08 0.09 0.08 0.00 3 1 0.20 -0.50 -0.15 0.65 -0.08 0.00 -0.39 0.00 -0.04 4 1 -0.20 0.50 -0.15 -0.65 0.08 0.00 -0.39 0.00 0.04 5 1 0.00 0.00 0.23 0.00 0.00 -0.10 -0.34 -0.43 0.00 6 1 -0.25 -0.26 0.10 0.18 0.17 -0.05 -0.37 -0.13 0.17 7 1 0.25 0.26 0.10 -0.18 -0.17 -0.05 -0.37 -0.13 -0.17 8 9 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1445.2379 1497.2791 1513.8428 Red. masses -- 1.3351 1.0403 1.0549 Frc consts -- 1.6430 1.3741 1.4243 IR Inten -- 31.6681 3.9943 1.6577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 2 6 0.11 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 3 1 0.55 -0.05 0.05 0.01 0.04 0.00 0.11 0.25 0.19 4 1 0.55 -0.05 -0.05 -0.01 -0.04 0.00 0.11 0.25 -0.19 5 1 -0.15 -0.30 0.00 0.00 0.00 0.71 0.15 0.22 0.00 6 1 -0.35 0.07 -0.01 0.46 -0.16 0.05 0.02 -0.47 0.36 7 1 -0.35 0.07 0.01 -0.46 0.16 0.05 0.02 -0.47 -0.36 8 9 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1540.9546 3033.6966 3052.5872 Red. masses -- 1.0908 1.0566 1.0359 Frc consts -- 1.5261 5.7292 5.6874 IR Inten -- 0.3996 48.6011 9.9470 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.00 0.01 0.06 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.05 -0.02 0.00 3 1 -0.07 0.50 0.38 -0.05 -0.39 0.58 -0.01 -0.02 0.03 4 1 -0.07 0.50 -0.38 -0.05 -0.39 -0.58 -0.01 -0.02 -0.03 5 1 -0.10 -0.14 0.00 -0.07 0.07 0.00 0.49 -0.40 0.00 6 1 0.00 0.23 -0.17 0.00 0.00 0.00 0.03 0.31 0.45 7 1 0.00 0.23 0.17 0.00 0.00 0.00 0.03 0.31 -0.45 8 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3074.5014 3126.4079 3136.9083 Red. masses -- 1.1094 1.1014 1.1044 Frc consts -- 6.1788 6.3430 6.4031 IR Inten -- 38.7313 27.0913 35.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.01 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.02 -0.04 0.08 0.00 0.00 0.00 0.09 3 1 0.07 0.40 -0.56 -0.01 -0.03 0.04 0.02 0.08 -0.12 4 1 -0.07 -0.40 -0.56 -0.01 -0.03 -0.04 -0.02 -0.08 -0.12 5 1 0.00 0.00 -0.01 0.60 -0.48 0.00 0.00 0.00 0.02 6 1 0.01 0.09 0.12 -0.04 -0.25 -0.37 -0.04 -0.41 -0.55 7 1 -0.01 -0.09 0.12 -0.04 -0.25 0.37 0.04 0.41 -0.55 8 9 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 1 and mass 1.00783 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 9 and mass 18.99840 Molecular mass: 48.03753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 49.97334 193.18031 220.44642 X 0.99886 0.04782 0.00001 Y -0.04782 0.99886 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.73320 0.44836 0.39290 Rotational constants (GHZ): 36.11408 9.34226 8.18676 Zero-point vibrational energy 179134.2 (Joules/Mol) 42.81409 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.94 584.89 1173.95 1296.28 1551.02 (Kelvin) 1640.77 1725.80 1877.32 2035.16 2079.37 2154.25 2178.08 2217.09 4364.81 4391.99 4423.52 4498.20 4513.31 Zero-point correction= 0.068229 (Hartree/Particle) Thermal correction to Energy= 0.072058 Thermal correction to Enthalpy= 0.073003 Thermal correction to Gibbs Free Energy= 0.043090 Sum of electronic and zero-point Energies= -178.995290 Sum of electronic and thermal Energies= -178.991460 Sum of electronic and thermal Enthalpies= -178.990516 Sum of electronic and thermal Free Energies= -179.020428 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.217 11.577 62.956 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.533 Rotational 0.889 2.981 22.280 Vibrational 43.440 5.615 3.143 Vibration 1 0.672 1.734 1.617 Vibration 2 0.771 1.456 0.939 Q Log10(Q) Ln(Q) Total Bot 0.151366D-19 -19.819972 -45.637172 Total V=0 0.365542D+12 11.562938 26.624648 Vib (Bot) 0.700411D-31 -31.154647 -71.736226 Vib (Bot) 1 0.725387D+00 -0.139430 -0.321049 Vib (Bot) 2 0.436341D+00 -0.360174 -0.829332 Vib (V=0) 0.169146D+01 0.228263 0.525595 Vib (V=0) 1 0.138101D+01 0.140198 0.322819 Vib (V=0) 2 0.116362D+01 0.065812 0.151537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130866D+08 7.116826 16.387098 Rotational 0.165139D+05 4.217849 9.711955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000069 -0.000010111 -0.000000243 2 6 -0.000004451 0.000009141 -0.000000059 3 1 0.000001917 0.000003762 -0.000004456 4 1 0.000001949 0.000003601 0.000004698 5 1 -0.000002537 -0.000006878 0.000000068 6 1 0.000002298 0.000001555 -0.000005363 7 1 0.000002357 0.000001461 0.000005308 8 9 -0.000001463 -0.000002532 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010111 RMS 0.000004167 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 --- 0.00387 0.02335 0.03020 0.06111 0.08088 Eigenvalues --- 0.08320 0.10828 0.11067 0.15021 0.15845 Eigenvalues --- 0.17365 0.27945 0.49093 0.70235 0.70833 Eigenvalues --- 0.75754 0.84151 0.84162 Angle between quadratic step and forces= 36.97 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000005 0.000001 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.21179 0.00000 0.00000 -0.00001 -0.00002 -0.21181 Y1 1.03542 -0.00001 0.00000 -0.00002 -0.00003 1.03540 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.25491 0.00000 0.00000 -0.00002 -0.00002 2.25489 Y2 -0.41987 0.00001 0.00000 0.00002 0.00002 -0.41985 Z2 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 X3 -0.37554 0.00000 0.00000 0.00002 0.00001 -0.37553 Y3 2.23953 0.00000 0.00000 0.00004 0.00003 2.23956 Z3 1.68019 0.00000 0.00000 -0.00004 -0.00004 1.68014 X4 -0.37558 0.00000 0.00000 0.00001 0.00000 -0.37558 Y4 2.23951 0.00000 0.00000 0.00004 0.00003 2.23954 Z4 -1.68020 0.00000 0.00000 0.00004 0.00004 -1.68016 X5 3.86167 0.00000 0.00000 0.00000 -0.00001 3.86166 Y5 0.88411 -0.00001 0.00000 -0.00003 -0.00003 0.88408 Z5 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 X6 2.39010 0.00000 0.00000 0.00003 0.00003 2.39012 Y6 -1.62149 0.00000 0.00000 0.00000 0.00000 -1.62150 Z6 1.67619 -0.00001 0.00000 -0.00003 -0.00003 1.67616 X7 2.39004 0.00000 0.00000 0.00004 0.00003 2.39008 Y7 -1.62152 0.00000 0.00000 0.00000 0.00000 -1.62152 Z7 -1.67623 0.00001 0.00000 0.00003 0.00003 -1.67620 X8 -2.23882 0.00000 0.00000 -0.00001 -0.00002 -2.23884 Y8 -0.64594 0.00000 0.00000 -0.00001 -0.00002 -0.64596 Z8 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-9.590353D-10 Optimization completed. -- Stationary point found. 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 05 14:49:48 2015.