Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83096/Gau-25307.inp" -scrdir="/home/scan-user-1/run/83096/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25308. 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 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5758635.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=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; -------------- MeMgCl Opt gen -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg -0.48911 0.00006 -0.00012 Cl 1.77175 -0.00002 0.00004 C -2.5596 -0.00004 0.00006 H -2.96421 0.17662 1.00313 H -2.96445 0.78025 -0.65439 H -2.96429 -0.95704 -0.34838 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 12 0 -0.489107 0.000062 -0.000117 2 17 0 1.771753 -0.000020 0.000039 3 6 0 -2.559596 -0.000038 0.000063 4 1 0 -2.964213 0.176623 1.003126 5 1 0 -2.964453 0.780247 -0.654387 6 1 0 -2.964289 -0.957039 -0.348375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.260860 0.000000 3 C 2.070489 4.331349 0.000000 4 H 2.676531 4.844250 1.095929 0.000000 5 H 2.676583 4.844454 1.095928 1.764004 0.000000 6 H 2.676537 4.844313 1.095918 1.764014 1.764031 6 6 H 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 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 12 0 0.000117 0.000143 0.489107 2 17 0 -0.000039 -0.000721 -1.771753 3 6 0 -0.000062 0.001109 2.559595 4 1 0 -1.003199 -0.174963 2.964286 5 1 0 0.654061 -0.779280 2.964779 6 1 0 0.348776 0.958133 2.963888 --------------------------------------------------------------------- Rotational constants (GHZ): 161.1486698 2.2892757 2.2892751 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 12 2 D and up 1 237.5484804 -10.00000000 0.00000000 2 47.7520367 -55.89939680 0.00000000 2 10.7837852 -20.13919570 0.00000000 2 3.1992124 -7.06791070 0.00000000 2 1.0636953 -0.81331090 0.00000000 S - D 0 348.3008631 3.00000000 0.00000000 1 59.4680133 44.00756600 0.00000000 2 19.0767582 107.38613440 0.00000000 2 5.2965613 35.82890880 0.00000000 2 1.3867373 10.11434350 0.00000000 P - D 0 1256.8739085 5.00000000 0.00000000 1 189.8608839 117.10536720 0.00000000 2 54.6949631 420.59720730 0.00000000 2 13.8990137 107.61229590 0.00000000 2 3.9597181 29.10025760 0.00000000 2 1.2552787 7.08755700 0.00000000 2 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7250000000D+00 -0.4058454176D+00 0.1112000000D+00 0.1168870451D+01 S 1 1.00 0.000000000000 0.4040000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1240000000D+01 -0.7497529903D-01 0.1346000000D+00 0.1017818287D+01 P 1 1.00 0.000000000000 0.4220000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 45 symmetry adapted basis functions of A symmetry. 45 basis functions, 73 primitive gaussians, 46 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 24.5467362043 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 45 RedAO= T EigKep= 1.59D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 ExpMin= 4.04D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=1426694. 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. SCF Done: E(RB3LYP) = -55.7688582932 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.2227 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 45 NOA= 9 NOB= 9 NVA= 36 NVB= 36 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1401352. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.54D-15 4.76D-09 XBig12= 6.18D+01 6.01D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.54D-15 4.76D-09 XBig12= 3.14D+00 4.98D-01. 18 vectors produced by pass 2 Test12= 1.54D-15 4.76D-09 XBig12= 1.84D-02 5.01D-02. 18 vectors produced by pass 3 Test12= 1.54D-15 4.76D-09 XBig12= 2.93D-05 1.50D-03. 18 vectors produced by pass 4 Test12= 1.54D-15 4.76D-09 XBig12= 1.20D-08 3.29D-05. 5 vectors produced by pass 5 Test12= 1.54D-15 4.76D-09 XBig12= 4.54D-12 7.21D-07. 1 vectors produced by pass 6 Test12= 1.54D-15 4.76D-09 XBig12= 1.49D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 96 with 21 vectors. Isotropic polarizability for W= 0.000000 38.92 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.15446 -0.75553 -0.66479 -0.38509 -0.38509 Alpha occ. eigenvalues -- -0.33475 -0.29153 -0.29153 -0.27115 Alpha virt. eigenvalues -- -0.04711 -0.01502 -0.01501 0.05246 0.13695 Alpha virt. eigenvalues -- 0.13695 0.20733 0.20733 0.21387 0.35870 Alpha virt. eigenvalues -- 0.56180 0.56181 0.58289 0.75233 0.75233 Alpha virt. eigenvalues -- 0.76079 0.87699 0.87700 0.97381 1.03190 Alpha virt. eigenvalues -- 1.43242 1.43242 1.72395 2.05689 2.09202 Alpha virt. eigenvalues -- 2.09202 2.28945 2.28946 2.58398 2.81422 Alpha virt. eigenvalues -- 2.81423 3.13289 3.30481 3.43005 3.43005 Alpha virt. eigenvalues -- 7.56798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.573537 0.316381 0.359317 -0.023654 -0.023649 -0.023655 2 Cl 0.316381 7.155990 -0.000027 -0.000001 -0.000001 -0.000001 3 C 0.359317 -0.000027 5.226811 0.377792 0.377790 0.377792 4 H -0.023654 -0.000001 0.377792 0.568901 -0.023203 -0.023199 5 H -0.023649 -0.000001 0.377790 -0.023203 0.568896 -0.023200 6 H -0.023655 -0.000001 0.377792 -0.023199 -0.023200 0.568897 Mulliken charges: 1 1 Mg 0.821723 2 Cl -0.472342 3 C -0.719476 4 H 0.123364 5 H 0.123366 6 H 0.123366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.821723 2 Cl -0.472342 3 C -0.349381 APT charges: 1 1 Mg 1.054786 2 Cl -0.638423 3 C -0.367537 4 H -0.016256 5 H -0.016271 6 H -0.016300 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mg 1.054786 2 Cl -0.638423 3 C -0.416364 Electronic spatial extent (au): = 393.1421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0010 Z= 3.1320 Tot= 3.1320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4236 YY= -25.4235 ZZ= -39.7235 XY= 0.0000 XZ= 0.0000 YZ= -0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7666 YY= 4.7667 ZZ= -9.5333 XY= 0.0000 XZ= 0.0000 YZ= -0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4342 YYY= 0.2495 ZZZ= -5.4121 XYY= 0.4367 XXY= -0.2511 XXZ= -0.2440 XZZ= 0.0005 YZZ= -0.0025 YYZ= -0.2438 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.4417 YYYY= -41.4403 ZZZZ= -683.0716 XXXY= -0.0005 XXXZ= -1.4142 YYYX= 0.0018 YYYZ= 0.6912 ZZZX= 0.0025 ZZZY= -0.1485 XXYY= -13.8148 XXZZ= -111.0176 YYZZ= -111.0177 XXYZ= -0.8544 YYXZ= 1.4153 ZZXY= -0.0015 N-N= 2.454673620433D+01 E-N=-1.734080637961D+02 KE= 4.561213918448D+01 Exact polarizability: 29.968 0.000 29.967 0.000 0.011 56.821 Approx polarizability: 35.052 0.000 35.052 0.000 0.014 70.204 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 772 LenC2= 232 LenP2D= 726. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -17.8458 -3.0113 -0.0001 -0.0001 0.0002 4.3589 Low frequencies --- 97.7561 98.1785 356.9905 Diagonal vibrational polarizability: 104.9832414 105.7006995 6.3973207 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 -- 97.7515 98.1702 356.9905 Red. masses -- 5.3600 5.3652 7.7905 Frc consts -- 0.0302 0.0305 0.5850 IR Inten -- 34.9926 35.0151 11.4026 Atom AN X Y Z X Y Z X Y Z 1 12 -0.07 0.36 0.00 0.36 0.07 0.00 0.00 0.00 -0.18 2 17 0.02 -0.13 0.00 -0.13 -0.02 0.00 0.00 0.00 0.32 3 6 0.05 -0.25 0.00 -0.25 -0.05 0.00 0.00 0.00 -0.47 4 1 0.08 -0.41 0.00 -0.41 -0.08 -0.41 0.00 0.00 -0.46 5 1 0.08 -0.41 -0.36 -0.41 -0.08 0.20 0.00 0.00 -0.46 6 1 0.08 -0.41 0.35 -0.41 -0.08 0.21 0.00 0.00 -0.46 4 5 6 A A A Frequencies -- 626.7274 627.2530 627.5999 Red. masses -- 7.9077 1.2216 1.2183 Frc consts -- 1.8300 0.2832 0.2827 IR Inten -- 57.6369 104.3193 104.4935 Atom AN X Y Z X Y Z X Y Z 1 12 -0.01 0.00 0.44 -0.02 0.03 -0.01 0.03 0.02 0.01 2 17 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 -0.44 0.08 -0.10 0.01 -0.10 -0.08 -0.01 4 1 -0.03 0.02 -0.55 -0.13 0.21 -0.33 0.14 0.15 0.65 5 1 -0.04 0.01 -0.31 -0.11 0.15 0.75 0.21 0.16 -0.03 6 1 -0.04 0.02 -0.45 -0.17 0.17 -0.38 0.19 0.10 -0.63 7 8 9 A A A Frequencies -- 1208.8814 1474.7918 1475.1784 Red. masses -- 1.1938 1.0569 1.0568 Frc consts -- 1.0279 1.3544 1.3550 IR Inten -- 0.2001 0.0167 0.0169 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.13 0.07 -0.01 0.00 -0.01 -0.07 0.00 4 1 -0.22 -0.04 -0.53 0.12 0.21 0.30 -0.16 0.69 -0.08 5 1 0.15 -0.18 -0.52 -0.33 -0.43 -0.21 0.47 0.24 -0.22 6 1 0.08 0.21 -0.53 -0.65 0.28 -0.08 -0.24 -0.08 0.29 10 11 12 A A A Frequencies -- 3038.4573 3117.4380 3117.5249 Red. masses -- 1.0330 1.0990 1.0990 Frc consts -- 5.6192 6.2926 6.2930 IR Inten -- 18.2502 11.9598 11.9481 Atom AN X Y Z X Y Z X Y Z 1 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.05 0.09 0.01 0.00 -0.01 0.09 0.00 4 1 0.54 0.09 -0.19 -0.74 -0.13 0.30 -0.04 0.02 0.01 5 1 -0.35 0.42 -0.19 -0.24 0.32 -0.16 0.42 -0.48 0.26 6 1 -0.19 -0.51 -0.19 -0.10 -0.33 -0.14 -0.24 -0.62 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 12 and mass 23.98505 Atom 2 has atomic number 17 and mass 34.96885 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 Molecular mass: 73.97737 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.19923 788.34594 788.34614 X 0.00000 -0.00201 1.00000 Y 0.00042 1.00000 0.00201 Z 1.00000 -0.00042 -0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.73391 0.10987 0.10987 Rotational constants (GHZ): 161.14867 2.28928 2.28928 Zero-point vibrational energy 94904.3 (Joules/Mol) 22.68268 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.64 141.24 513.63 901.72 902.48 (Kelvin) 902.98 1739.31 2121.89 2122.45 4371.66 4485.29 4485.42 Zero-point correction= 0.036147 (Hartree/Particle) Thermal correction to Energy= 0.041274 Thermal correction to Enthalpy= 0.042218 Thermal correction to Gibbs Free Energy= 0.008159 Sum of electronic and zero-point Energies= -55.732711 Sum of electronic and thermal Energies= -55.727584 Sum of electronic and thermal Enthalpies= -55.726640 Sum of electronic and thermal Free Energies= -55.760699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.900 14.711 71.683 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.820 Rotational 0.889 2.981 23.458 Vibrational 24.123 8.749 9.406 Vibration 1 0.603 1.951 3.499 Vibration 2 0.604 1.950 3.490 Vibration 3 0.732 1.561 1.135 Q Log10(Q) Ln(Q) Total Bot 0.176575D-03 -3.753070 -8.641764 Total V=0 0.747186D+13 12.873428 29.642165 Vib (Bot) 0.236412D-15 -15.626331 -35.980957 Vib (Bot) 1 0.210039D+01 0.322299 0.742121 Vib (Bot) 2 0.209126D+01 0.320408 0.737768 Vib (Bot) 3 0.514459D+00 -0.288649 -0.664640 Vib (V=0) 0.100039D+02 1.000168 2.302971 Vib (V=0) 1 0.265908D+01 0.424731 0.977980 Vib (V=0) 2 0.265020D+01 0.423279 0.974637 Vib (V=0) 3 0.121740D+01 0.085435 0.196720 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250094D+08 7.398104 17.034763 Rotational 0.298646D+05 4.475157 10.304431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000002616 0.000004032 -0.000002897 2 17 -0.000008964 0.000000823 -0.000001361 3 6 0.000029273 0.000005379 -0.000004097 4 1 -0.000007051 -0.000002933 0.000003174 5 1 -0.000004582 -0.000003979 0.000000876 6 1 -0.000011292 -0.000003322 0.000004306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029273 RMS 0.000008433 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.21736 Y1 0.00000 0.01676 Z1 0.00001 0.00000 0.01677 X2 -0.10592 0.00000 -0.00001 0.10783 Y2 0.00000 -0.00418 0.00000 0.00000 0.00155 Z2 -0.00001 0.00000 -0.00418 0.00001 0.00000 X3 -0.09007 -0.00001 -0.00001 0.00086 0.00000 Y3 0.00000 -0.01101 -0.00001 0.00000 0.00292 Z3 0.00000 0.00000 -0.01101 0.00000 0.00000 X4 -0.00712 0.00197 0.01110 -0.00092 -0.00021 Y4 -0.00011 -0.00133 0.00030 0.00000 0.00015 Z4 -0.00061 0.00029 0.00028 -0.00001 -0.00009 X5 -0.00713 0.00864 -0.00724 -0.00092 -0.00091 Y5 -0.00048 -0.00037 -0.00085 -0.00001 -0.00014 Z5 0.00040 -0.00085 -0.00068 0.00001 0.00026 X6 -0.00713 -0.01060 -0.00385 -0.00092 0.00111 Y6 0.00059 0.00014 0.00055 0.00001 -0.00030 Z6 0.00021 0.00055 -0.00118 0.00000 -0.00017 Z2 X3 Y3 Z3 X4 Z2 0.00155 X3 0.00000 0.29719 Y3 0.00000 -0.00004 0.47781 Z3 0.00292 0.00003 -0.00001 0.47772 X4 -0.00117 -0.06931 0.02044 0.11597 0.07157 Y4 -0.00009 0.01564 -0.04920 -0.03903 -0.01774 Z4 -0.00035 0.08863 -0.03905 -0.26394 -0.10054 X5 0.00076 -0.06934 0.09029 -0.07572 0.00290 Y5 0.00026 0.06903 -0.17646 0.11247 -0.00232 Z5 -0.00005 -0.05787 0.11246 -0.13664 -0.01267 X6 0.00041 -0.06933 -0.11070 -0.04028 0.00288 Y6 -0.00017 -0.08462 -0.24407 -0.07343 -0.00214 Z6 0.00011 -0.03079 -0.07340 -0.06906 -0.01269 Y4 Z4 X5 Y5 Z5 Y4 0.05175 Z4 0.04372 0.29227 X5 -0.00992 0.00821 0.07161 Y5 0.00355 -0.00398 -0.07830 0.19427 Z5 0.02240 -0.01837 0.06564 -0.12598 0.14970 X6 0.01213 0.00431 0.00288 0.01208 0.00450 Y6 -0.00492 -0.00089 -0.00981 -0.02085 -0.00830 Z6 -0.02730 -0.00989 0.00835 0.01807 0.00603 X6 Y6 Z6 X6 0.07162 Y6 0.09597 0.27000 Z6 0.03492 0.08225 0.07398 ITU= 0 Eigenvalues --- 0.00382 0.00384 0.03756 0.03759 0.04706 Eigenvalues --- 0.10232 0.10235 0.14369 0.28648 0.49647 Eigenvalues --- 0.68249 0.68258 Angle between quadratic step and forces= 73.64 degrees. Linear search not attempted -- first point. TrRot= 0.000012 -0.000036 0.000084 -0.000005 -0.000025 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.92428 0.00000 0.00000 0.00002 0.00004 -0.92424 Y1 0.00012 0.00000 0.00000 0.00029 0.00026 0.00038 Z1 -0.00022 0.00000 0.00000 -0.00053 -0.00047 -0.00069 X2 3.34813 -0.00001 0.00000 -0.00006 -0.00005 3.34808 Y2 -0.00004 0.00000 0.00000 -0.00009 -0.00016 -0.00020 Z2 0.00007 0.00000 0.00000 0.00020 0.00037 0.00044 X3 -4.83694 0.00003 0.00000 0.00011 0.00013 -4.83681 Y3 -0.00007 0.00001 0.00000 0.00001 0.00002 -0.00005 Z3 0.00012 0.00000 0.00000 -0.00006 -0.00010 0.00002 X4 -5.60155 -0.00001 0.00000 0.00033 0.00030 -5.60125 Y4 0.33377 0.00000 0.00000 -0.00010 -0.00007 0.33369 Z4 1.89563 0.00000 0.00000 0.00007 0.00002 1.89565 X5 -5.60200 0.00000 0.00000 -0.00038 -0.00032 -5.60232 Y5 1.47445 0.00000 0.00000 -0.00008 -0.00006 1.47439 Z5 -1.23661 0.00000 0.00000 0.00013 0.00008 -1.23654 X6 -5.60169 -0.00001 0.00000 -0.00010 -0.00009 -5.60179 Y6 -1.80854 0.00000 0.00000 -0.00001 0.00001 -1.80853 Z6 -0.65833 0.00000 0.00000 0.00016 0.00011 -0.65823 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-3.505925D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 10:43:23 2013.