Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3056. 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 08-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\boratabenzene (negat ively)\WFONG_BORATABENZENE_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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; ----------------------- boratabenzene frequency ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -1.21988 -0.67691 0.00001 C -0.00016 -1.37488 -0.00003 C 1.21969 -0.6772 0.00004 C 1.27758 0.72053 0. C -1.27741 0.72081 0.00001 H -2.14194 -1.27078 0.00002 H -0.0003 -2.46653 -0.00008 H 2.14164 -1.27125 0.00002 H 2.28299 1.15932 -0.00002 H 0.00029 2.75127 -0.00005 H -2.28268 1.15992 0.00002 B 0.00021 1.53278 -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 -1.219875 -0.676906 0.000013 2 6 0 -0.000155 -1.374875 -0.000034 3 6 0 1.219691 -0.677198 0.000036 4 6 0 1.277581 0.720534 0.000002 5 6 0 -1.277414 0.720808 0.000012 6 1 0 -2.141940 -1.270784 0.000019 7 1 0 -0.000300 -2.466525 -0.000075 8 1 0 2.141642 -1.271254 0.000021 9 1 0 2.282991 1.159322 -0.000021 10 1 0 0.000287 2.751269 -0.000048 11 1 0 -2.282684 1.159918 0.000021 12 5 0 0.000208 1.532776 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405303 0.000000 3 C 2.439566 1.405268 0.000000 4 C 2.861839 2.454251 1.398930 0.000000 5 C 1.398898 2.454237 2.861810 2.554995 0.000000 6 H 1.096766 2.144313 3.413635 3.957079 2.171139 7 H 2.165664 1.091650 2.165657 3.433704 3.433673 8 H 3.413656 2.144302 1.096766 2.171134 3.957051 9 H 3.954972 3.410998 2.122125 1.096989 3.587308 10 H 3.638843 4.126144 3.638864 2.399034 2.399019 11 H 2.122142 3.411028 3.954950 3.587275 1.096989 12 B 2.524143 2.907651 2.524109 1.513743 1.513806 6 7 8 9 10 6 H 0.000000 7 H 2.452839 0.000000 8 H 4.283582 2.452873 0.000000 9 H 5.048310 4.284879 2.434683 0.000000 10 H 4.556978 5.217794 4.556983 2.782990 0.000000 11 H 2.434773 4.284900 5.048293 4.565675 2.782868 12 B 3.528278 3.999301 3.528218 2.313129 1.218493 11 12 11 H 0.000000 12 B 2.313141 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 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 1.219876 -0.676905 -0.000013 2 6 0 0.000156 -1.374875 0.000034 3 6 0 -1.219690 -0.677199 -0.000036 4 6 0 -1.277581 0.720533 -0.000002 5 6 0 1.277414 0.720809 -0.000012 6 1 0 2.141941 -1.270782 -0.000019 7 1 0 0.000302 -2.466525 0.000075 8 1 0 -2.141641 -1.271256 -0.000021 9 1 0 -2.282992 1.159320 0.000021 10 1 0 -0.000289 2.751269 0.000048 11 1 0 2.282683 1.159920 -0.000021 12 5 0 -0.000209 1.532776 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104273 5.3407218 2.7121237 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3724049814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=27367172. 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) = -219.020522265 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=27305454. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 1.12D+02 7.56D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.97D+01 1.64D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.29D-01 8.87D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.49D-07 9.12D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.98D-10 3.54D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.86D-13 7.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 209 with 39 vectors. Isotropic polarizability for W= 0.000000 65.47 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98370 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46079 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28941 -0.20944 -0.20375 -0.18989 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26832 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45215 Alpha virt. eigenvalues -- 0.48964 0.50936 0.51657 0.61206 0.61753 Alpha virt. eigenvalues -- 0.67920 0.69096 0.73827 0.76098 0.78816 Alpha virt. eigenvalues -- 0.80226 0.80421 0.81753 0.82601 0.83741 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98933 1.00632 Alpha virt. eigenvalues -- 1.01163 1.03226 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16343 1.18817 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30653 1.39453 1.39743 1.40915 1.48847 Alpha virt. eigenvalues -- 1.55972 1.58329 1.61770 1.62215 1.63741 Alpha virt. eigenvalues -- 1.75572 1.84677 1.86780 2.00385 2.06997 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15282 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28182 2.36371 2.45645 Alpha virt. eigenvalues -- 2.48159 2.50334 2.52034 2.52998 2.53628 Alpha virt. eigenvalues -- 2.58811 2.59224 2.60336 2.66664 2.66837 Alpha virt. eigenvalues -- 2.67677 2.73898 2.74819 2.77916 2.81005 Alpha virt. eigenvalues -- 2.88049 2.91968 2.93074 3.13357 3.19431 Alpha virt. eigenvalues -- 3.24208 3.31680 3.41438 3.42268 3.50917 Alpha virt. eigenvalues -- 3.62026 3.66262 3.86817 4.07534 4.38381 Alpha virt. eigenvalues -- 4.41716 4.61097 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860631 0.528562 -0.039824 -0.031102 0.574304 0.322538 2 C 0.528562 4.989953 0.528592 -0.037409 -0.037408 -0.070242 3 C -0.039824 0.528592 4.860636 0.574276 -0.031105 0.007299 4 C -0.031102 -0.037409 0.574276 4.812373 -0.011714 0.000211 5 C 0.574304 -0.037408 -0.031105 -0.011714 4.812420 -0.052637 6 H 0.322538 -0.070242 0.007299 0.000211 -0.052637 0.836204 7 H -0.054929 0.339892 -0.054930 0.006207 0.006207 -0.009969 8 H 0.007300 -0.070243 0.322539 -0.052635 0.000211 -0.000270 9 H 0.000831 0.008784 -0.043590 0.310589 0.003113 0.000018 10 H 0.001130 0.001586 0.001130 -0.026236 -0.026242 -0.000189 11 H -0.043592 0.008783 0.000831 0.003113 0.310589 -0.016091 12 B -0.017481 -0.078118 -0.017484 0.559849 0.559805 0.009116 7 8 9 10 11 12 1 C -0.054929 0.007300 0.000831 0.001130 -0.043592 -0.017481 2 C 0.339892 -0.070243 0.008784 0.001586 0.008783 -0.078118 3 C -0.054930 0.322539 -0.043590 0.001130 0.000831 -0.017484 4 C 0.006207 -0.052635 0.310589 -0.026236 0.003113 0.559849 5 C 0.006207 0.000211 0.003113 -0.026242 0.310589 0.559805 6 H -0.009969 -0.000270 0.000018 -0.000189 -0.016091 0.009116 7 H 0.803965 -0.009971 -0.000283 0.000012 -0.000283 0.000679 8 H -0.009971 0.836201 -0.016093 -0.000189 0.000018 0.009117 9 H -0.000283 -0.016093 0.840859 -0.002397 -0.000154 -0.060583 10 H 0.000012 -0.000189 -0.002397 0.957635 -0.002397 0.320875 11 H -0.000283 0.000018 -0.000154 -0.002397 0.840847 -0.060575 12 B 0.000679 0.009117 -0.060583 0.320875 -0.060575 3.844797 Mulliken charges: 1 1 C -0.108367 2 C -0.112733 3 C -0.108369 4 C -0.107521 5 C -0.107544 6 H -0.025988 7 H -0.026597 8 H -0.025986 9 H -0.041093 10 H -0.224717 11 H -0.041088 12 B -0.069998 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134354 2 C -0.139329 3 C -0.134355 4 C -0.148614 5 C -0.148632 12 B -0.294715 APT charges: 1 1 C 0.134459 2 C -0.261157 3 C 0.134486 4 C -0.220900 5 C -0.220868 6 H -0.095476 7 H -0.073027 8 H -0.095475 9 H -0.093309 10 H -0.278486 11 H -0.093308 12 B 0.163061 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038983 2 C -0.334183 3 C 0.039011 4 C -0.314210 5 C -0.314175 12 B -0.115425 Electronic spatial extent (au): = 498.8839 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.8468 Z= 0.0000 Tot= 2.8468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8531 YY= -49.9627 ZZ= -41.9732 XY= 0.0009 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4099 YY= -4.6997 ZZ= 3.2898 XY= 0.0009 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -28.3834 ZZZ= 0.0000 XYY= 0.0027 XXY= -4.6543 XXZ= 0.0001 XZZ= 0.0004 YZZ= -2.6202 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7463 YYYY= -431.1164 ZZZZ= -47.1655 XXXY= 0.0028 XXXZ= -0.0003 YYYX= 0.0077 YYYZ= -0.0014 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -124.8707 XXZZ= -70.9418 YYZZ= -73.2435 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0007 N-N= 1.883724049814D+02 E-N=-8.921764238160D+02 KE= 2.169335133134D+02 Exact polarizability: 83.377 0.000 86.198 0.000 0.000 26.848 Approx polarizability: 136.513 -0.001 142.509 0.000 0.000 40.291 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 --- -6.6196 -0.0010 -0.0009 -0.0003 4.1775 5.5778 Low frequencies --- 371.2576 404.5247 565.1726 Diagonal vibrational polarizability: 1.9701885 2.9997269 2.8285869 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 -- 371.2576 404.5245 565.1726 Red. masses -- 2.6900 3.2176 5.7691 Frc consts -- 0.2184 0.3102 1.0857 IR Inten -- 2.2982 0.0000 0.1564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.22 0.23 -0.21 0.00 2 6 0.00 0.00 0.21 0.00 0.00 0.00 0.14 0.00 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.22 0.23 0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.23 -0.22 0.21 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.22 -0.21 0.00 6 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.31 -0.08 0.00 7 1 0.00 0.00 0.38 0.00 0.00 0.00 -0.21 0.00 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.31 0.08 0.00 9 1 0.00 0.00 -0.34 0.00 0.00 0.36 -0.34 -0.06 0.00 10 1 0.00 0.00 0.62 0.00 0.00 0.00 0.29 0.00 0.00 11 1 0.00 0.00 -0.34 0.00 0.00 -0.36 -0.34 0.06 0.00 12 5 0.00 0.00 0.25 0.00 0.00 0.00 -0.17 0.00 0.00 4 5 6 A A A Frequencies -- 568.3247 608.0841 710.7286 Red. masses -- 6.2921 1.4177 2.2845 Frc consts -- 1.1974 0.3089 0.6799 IR Inten -- 0.0873 11.3871 3.3378 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 2 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 3 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 4 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 5 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 7 1 0.00 0.31 0.00 0.00 0.00 -0.27 0.00 0.00 -0.59 8 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 9 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 10 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.18 11 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 12 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 756.6803 814.9199 873.5388 Red. masses -- 1.2426 1.2471 1.4367 Frc consts -- 0.4192 0.4880 0.6459 IR Inten -- 7.2621 0.0000 27.7078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 2 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 6 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 7 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.20 8 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 9 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 10 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 11 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 906.3521 917.4434 950.7164 Red. masses -- 3.5462 1.2951 6.0048 Frc consts -- 1.7164 0.6423 3.1978 IR Inten -- 0.1172 0.8611 0.3369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 0.00 2 6 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 3 6 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 4 6 0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 5 6 -0.26 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 6 1 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 0.00 7 1 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 8 1 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 0.01 9 1 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 0.00 10 1 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 0.32 0.00 11 1 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 0.00 12 5 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 951.3215 960.2953 1012.1242 Red. masses -- 1.3064 1.1662 2.3579 Frc consts -- 0.6966 0.6336 1.4231 IR Inten -- 0.0000 1.8779 3.9366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.06 -0.13 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.25 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 0.13 0.00 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.05 0.02 -0.10 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.05 -0.02 -0.10 0.00 6 1 0.00 0.00 0.53 0.00 0.00 0.53 -0.31 -0.25 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.26 0.00 8 1 0.00 0.00 -0.53 0.00 0.00 0.53 0.31 -0.25 0.00 9 1 0.00 0.00 0.45 0.00 0.00 -0.39 -0.14 -0.47 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.05 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 -0.39 0.14 -0.47 0.00 12 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.9817 1175.2586 1179.7388 Red. masses -- 1.3629 1.0801 1.1584 Frc consts -- 0.9452 0.8790 0.9499 IR Inten -- 3.3701 0.9694 1.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 0.00 2 6 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 3 6 0.04 0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 4 6 0.04 -0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 5 6 0.04 0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 6 1 -0.08 -0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 7 1 -0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 8 1 -0.08 0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 9 1 -0.15 -0.52 0.00 -0.08 -0.17 0.00 -0.15 -0.42 0.00 10 1 0.26 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 11 1 -0.15 0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 0.00 12 5 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1227.9204 1333.5007 1449.2419 Red. masses -- 2.3731 2.2907 1.9885 Frc consts -- 2.1082 2.3999 2.4607 IR Inten -- 1.3446 30.7670 9.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 0.02 0.09 0.00 0.08 -0.01 0.00 2 6 -0.05 0.00 0.00 -0.16 0.00 0.00 0.00 -0.04 0.00 3 6 0.04 -0.06 0.00 0.02 -0.09 0.00 -0.08 -0.01 0.00 4 6 0.09 0.02 0.00 0.08 0.17 0.00 0.09 0.15 0.00 5 6 0.09 -0.02 0.00 0.08 -0.17 0.00 -0.09 0.15 0.00 6 1 -0.12 -0.21 0.00 0.18 0.35 0.00 -0.15 -0.38 0.00 7 1 0.07 0.00 0.00 0.31 0.00 0.00 0.00 -0.06 0.00 8 1 -0.12 0.21 0.00 0.18 -0.35 0.00 0.15 -0.38 0.00 9 1 0.24 0.35 0.00 -0.19 -0.43 0.00 -0.19 -0.49 0.00 10 1 0.62 0.00 0.00 -0.16 0.00 0.00 0.00 -0.13 0.00 11 1 0.24 -0.35 0.00 -0.19 0.43 0.00 0.19 -0.49 0.00 12 5 -0.32 0.00 0.00 -0.05 0.00 0.00 0.00 -0.10 0.00 22 23 24 A A A Frequencies -- 1462.7690 1564.6304 1591.4737 Red. masses -- 2.0539 4.1755 4.2842 Frc consts -- 2.5893 6.0225 6.3932 IR Inten -- 13.8503 7.1047 40.1093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 2 6 -0.05 0.00 0.00 0.37 0.00 0.00 0.00 -0.17 0.00 3 6 -0.05 0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 4 6 0.04 -0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 5 6 0.04 0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 6 1 0.33 0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 7 1 0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 8 1 0.33 -0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 9 1 0.09 -0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 10 1 0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 11 1 0.09 0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 12 5 -0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 2446.5263 3027.4871 3029.5283 Red. masses -- 1.0948 1.0790 1.0825 Frc consts -- 3.8607 5.8266 5.8538 IR Inten -- 368.2553 108.7274 1.8330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 4 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 6 1 -0.01 0.00 0.00 0.43 -0.27 0.00 0.41 -0.26 0.00 7 1 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.43 -0.27 0.00 0.41 0.26 0.00 9 1 0.02 -0.02 0.00 0.43 -0.19 0.00 -0.47 0.21 0.00 10 1 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.02 -0.02 0.00 -0.43 -0.19 0.00 -0.47 -0.21 0.00 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3059.6234 3060.7336 3115.0025 Red. masses -- 1.0928 1.0884 1.0929 Frc consts -- 6.0271 6.0074 6.2479 IR Inten -- 377.8647 8.3944 113.4148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 3 6 -0.04 -0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 4 6 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 5 6 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 0.00 6 1 0.43 -0.28 0.00 -0.36 0.23 0.00 -0.20 0.12 0.00 7 1 -0.01 0.00 0.00 0.00 -0.31 0.00 0.00 0.93 0.00 8 1 0.43 0.28 0.00 0.35 0.23 0.00 0.20 0.12 0.00 9 1 0.44 -0.20 0.00 0.48 -0.21 0.00 0.08 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 11 1 0.44 0.20 0.00 -0.48 -0.21 0.00 -0.08 -0.04 0.00 12 5 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 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.51384 337.92084 665.43468 X 1.00000 0.00014 0.00000 Y -0.00014 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26446 0.25631 0.13016 Rotational constants (GHZ): 5.51043 5.34072 2.71212 Zero-point vibrational energy 246310.5 (Joules/Mol) 58.86962 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.16 582.02 813.16 817.69 874.90 (Kelvin) 1022.58 1088.69 1172.49 1256.83 1304.04 1319.99 1367.87 1368.74 1381.65 1456.22 1561.04 1690.93 1697.38 1766.70 1918.61 2085.13 2104.60 2251.15 2289.77 3520.00 4355.87 4358.81 4402.11 4403.71 4481.79 Zero-point correction= 0.093815 (Hartree/Particle) Thermal correction to Energy= 0.098516 Thermal correction to Enthalpy= 0.099460 Thermal correction to Gibbs Free Energy= 0.066169 Sum of electronic and zero-point Energies= -218.926708 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.839 70.067 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.042 12.877 5.324 Vibration 1 0.743 1.531 1.075 Vibration 2 0.770 1.460 0.946 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.366750D-30 -30.435629 -70.080627 Total V=0 0.520058D+13 12.716052 29.279792 Vib (Bot) 0.141998D-42 -42.847718 -98.660517 Vib (Bot) 1 0.489963D+00 -0.309836 -0.713425 Vib (Bot) 2 0.439143D+00 -0.357394 -0.822930 Vib (Bot) 3 0.273613D+00 -0.562863 -1.296040 Vib (Bot) 4 0.271253D+00 -0.566625 -1.304702 Vib (Bot) 5 0.243514D+00 -0.613476 -1.412581 Vib (V=0) 0.201356D+01 0.303964 0.699902 Vib (V=0) 1 0.120005D+01 0.079198 0.182360 Vib (V=0) 2 0.116547D+01 0.066500 0.153122 Vib (V=0) 3 0.106997D+01 0.029371 0.067629 Vib (V=0) 4 0.106884D+01 0.028913 0.066574 Vib (V=0) 5 0.105615D+01 0.023724 0.054627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971452D+05 4.987421 11.483962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432801 0.000027755 -0.000004773 2 6 -0.000015543 -0.000161434 0.000008318 3 6 -0.000414997 0.000049412 -0.000010818 4 6 0.000424139 -0.000205759 0.000001670 5 6 -0.000402296 -0.000174498 0.000000620 6 1 -0.000092016 0.000040971 -0.000000702 7 1 0.000001604 0.000072428 0.000001789 8 1 0.000089769 0.000038206 0.000000803 9 1 -0.000120151 0.000064297 0.000001730 10 1 0.000003087 -0.000017768 -0.000000112 11 1 0.000118364 0.000059124 0.000000502 12 5 -0.000024762 0.000207267 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432801 RMS 0.000158875 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 --- 0.01112 0.01512 0.02385 0.02973 0.03443 Eigenvalues --- 0.04733 0.05130 0.05617 0.05849 0.06297 Eigenvalues --- 0.06766 0.08433 0.09280 0.14854 0.15611 Eigenvalues --- 0.17173 0.17533 0.17890 0.24073 0.32164 Eigenvalues --- 0.35427 0.54196 0.56468 0.75535 0.76799 Eigenvalues --- 0.85686 0.98022 0.98546 1.12389 1.16630 Angle between quadratic step and forces= 51.50 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000160 -0.000006 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.30523 0.00043 0.00000 0.00068 0.00068 -2.30455 Y1 -1.27917 0.00003 0.00000 -0.00009 -0.00025 -1.27942 Z1 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 X2 -0.00029 -0.00002 0.00000 -0.00002 -0.00002 -0.00031 Y2 -2.59814 -0.00016 0.00000 -0.00073 -0.00089 -2.59903 Z2 -0.00006 0.00001 0.00000 0.00006 0.00005 -0.00001 X3 2.30488 -0.00041 0.00000 -0.00064 -0.00064 2.30424 Y3 -1.27972 0.00005 0.00000 -0.00009 -0.00024 -1.27996 Z3 0.00007 -0.00001 0.00000 -0.00008 -0.00009 -0.00002 X4 2.41428 0.00042 0.00000 0.00039 0.00039 2.41466 Y4 1.36161 -0.00021 0.00000 -0.00031 -0.00047 1.36114 Z4 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 X5 -2.41396 -0.00040 0.00000 -0.00038 -0.00038 -2.41434 Y5 1.36213 -0.00017 0.00000 -0.00026 -0.00042 1.36171 Z5 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 X6 -4.04768 -0.00009 0.00000 -0.00031 -0.00031 -4.04799 Y6 -2.40143 0.00004 0.00000 0.00098 0.00082 -2.40061 Z6 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X7 -0.00057 0.00000 0.00000 0.00001 0.00001 -0.00055 Y7 -4.66106 0.00007 0.00000 -0.00044 -0.00060 -4.66166 Z7 -0.00014 0.00000 0.00000 0.00014 0.00013 -0.00001 X8 4.04712 0.00009 0.00000 0.00030 0.00030 4.04742 Y8 -2.40232 0.00004 0.00000 0.00091 0.00075 -2.40157 Z8 0.00004 0.00000 0.00000 -0.00005 -0.00006 -0.00002 X9 4.31423 -0.00012 0.00000 -0.00049 -0.00049 4.31374 Y9 2.19080 0.00006 0.00000 0.00088 0.00073 2.19153 Z9 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 X10 0.00054 0.00000 0.00000 0.00007 0.00007 0.00062 Y10 5.19914 -0.00002 0.00000 0.00009 -0.00006 5.19908 Z10 -0.00009 0.00000 0.00000 0.00009 0.00008 -0.00001 X11 -4.31365 0.00012 0.00000 0.00043 0.00042 -4.31322 Y11 2.19193 0.00006 0.00000 0.00078 0.00062 2.19255 Z11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 X12 0.00039 -0.00002 0.00000 -0.00005 -0.00005 0.00034 Y12 2.89653 0.00021 0.00000 0.00019 0.00003 2.89655 Z12 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-7.243394D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 08 12:35:45 2015.