Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3592. 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 15-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\SC_BORATABEN ZENE_frequency.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq ub3lyp/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=-5,116=2,140=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; ---------------------- Boratabenzne frequency ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -1.24868 -0.6713 -0.00001 C 0.00002 -1.34804 -0.00001 C 1.2487 -0.67127 0. C 1.31236 0.70388 0.00003 C -1.31238 0.70385 0.00003 H -2.15137 -1.28021 -0.00002 H 0.00002 -2.43573 -0.00005 H 2.15141 -1.28015 0. H 2.29939 1.16418 0.00009 H -0.00004 2.72376 -0.00018 H -2.29942 1.16414 0.00009 B -0.00001 1.52826 -0.00003 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 -1.248684 -0.671295 -0.000006 2 6 0 0.000023 -1.348035 -0.000014 3 6 0 1.248695 -0.671274 -0.000001 4 6 0 1.312357 0.703880 0.000026 5 6 0 -1.312381 0.703845 0.000033 6 1 0 -2.151367 -1.280210 -0.000015 7 1 0 0.000023 -2.435734 -0.000045 8 1 0 2.151407 -1.280148 -0.000003 9 1 0 2.299392 1.164181 0.000089 10 1 0 -0.000037 2.723757 -0.000184 11 1 0 -2.299419 1.164140 0.000092 12 5 0 -0.000012 1.528257 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420298 0.000000 3 C 2.497379 1.420277 0.000000 4 C 2.906895 2.435688 1.376627 0.000000 5 C 1.376614 2.435696 2.906899 2.624738 0.000000 6 H 1.088859 2.152459 3.454160 3.991741 2.154152 7 H 2.161600 1.087699 2.161597 3.402851 3.402846 8 H 3.454174 2.152455 1.088860 2.154152 3.991748 9 H 3.994723 3.405632 2.114914 1.089089 3.640991 10 H 3.617388 4.071792 3.617398 2.408792 2.408795 11 H 2.114915 3.405651 3.994729 3.640984 1.089089 12 B 2.529271 2.876292 2.529270 1.549810 1.549828 6 7 8 9 10 6 H 0.000000 7 H 2.442072 0.000000 8 H 4.302774 2.442096 0.000000 9 H 5.077825 4.271591 2.448805 0.000000 10 H 4.545324 5.159491 4.545324 2.778426 0.000000 11 H 2.448830 4.271595 5.077834 4.598811 2.778410 12 B 3.537770 3.963991 3.537760 2.328049 1.195500 11 12 11 H 0.000000 12 B 2.328058 0.000000 Stoichiometry C5H6B(2) 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 -1.248684 0.671295 0.000006 2 6 0 0.000024 1.348035 0.000014 3 6 0 1.248695 0.671273 0.000001 4 6 0 1.312357 -0.703881 -0.000026 5 6 0 -1.312381 -0.703845 -0.000033 6 1 0 -2.151366 1.280211 0.000015 7 1 0 0.000024 2.435734 0.000045 8 1 0 2.151408 1.280147 0.000003 9 1 0 2.299392 -1.164182 -0.000089 10 1 0 -0.000038 -2.723757 0.000184 11 1 0 -2.299419 -1.164139 -0.000092 12 5 0 -0.000013 -1.528257 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349183 5.1180962 2.6820436 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 20 beta electrons nuclear repulsion energy 187.7089437723 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= 1.03D-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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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(UB3LYP) = -218.956088580 A.U. after 18 cycles NFock= 18 Conv=0.27D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 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= 20 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 20 NVA= 99 NVB= 100 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 and R2 ints in memory in canonical form, NReq=53663124. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.05D-14 2.56D-09 XBig12= 2.14D+02 7.94D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.05D-14 2.56D-09 XBig12= 4.39D+01 2.23D+00. 36 vectors produced by pass 2 Test12= 1.05D-14 2.56D-09 XBig12= 1.53D+00 4.02D-01. 36 vectors produced by pass 3 Test12= 1.05D-14 2.56D-09 XBig12= 5.37D-03 2.21D-02. 36 vectors produced by pass 4 Test12= 1.05D-14 2.56D-09 XBig12= 3.15D-05 1.09D-03. 36 vectors produced by pass 5 Test12= 1.05D-14 2.56D-09 XBig12= 3.12D-07 9.30D-05. 26 vectors produced by pass 6 Test12= 1.05D-14 2.56D-09 XBig12= 1.16D-09 5.86D-06. 5 vectors produced by pass 7 Test12= 1.05D-14 2.56D-09 XBig12= 3.14D-12 2.62D-07. 2 vectors produced by pass 8 Test12= 1.05D-14 2.56D-09 XBig12= 1.12D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 249 with 39 vectors. Isotropic polarizability for W= 0.000000 59.72 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: Alpha Orbitals: 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) Beta Orbitals: Occupied (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) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22003 -10.19741 -10.19740 -10.17894 -10.17893 Alpha occ. eigenvalues -- -6.72466 -0.83213 -0.74551 -0.69004 -0.58555 Alpha occ. eigenvalues -- -0.53945 -0.50648 -0.42598 -0.42416 -0.41475 Alpha occ. eigenvalues -- -0.38386 -0.36130 -0.31205 -0.30615 -0.26276 Alpha occ. eigenvalues -- -0.22847 Alpha virt. eigenvalues -- -0.00466 -0.00218 0.08921 0.13955 0.14119 Alpha virt. eigenvalues -- 0.15415 0.17142 0.18265 0.21271 0.25365 Alpha virt. eigenvalues -- 0.27653 0.30456 0.30588 0.41026 0.41184 Alpha virt. eigenvalues -- 0.45787 0.47789 0.53588 0.54619 0.56884 Alpha virt. eigenvalues -- 0.57849 0.58191 0.59144 0.60580 0.60917 Alpha virt. eigenvalues -- 0.63667 0.65892 0.72686 0.78717 0.81151 Alpha virt. eigenvalues -- 0.82682 0.84118 0.84449 0.84926 0.91547 Alpha virt. eigenvalues -- 0.92865 0.95358 0.98564 1.04892 1.07673 Alpha virt. eigenvalues -- 1.08034 1.15412 1.16852 1.18083 1.28941 Alpha virt. eigenvalues -- 1.33691 1.34701 1.39581 1.40298 1.41155 Alpha virt. eigenvalues -- 1.54273 1.58648 1.61487 1.79235 1.83723 Alpha virt. eigenvalues -- 1.83856 1.86170 1.89280 1.89879 1.93395 Alpha virt. eigenvalues -- 1.96689 1.98083 2.06678 2.11304 2.23051 Alpha virt. eigenvalues -- 2.25431 2.28808 2.29374 2.32867 2.33645 Alpha virt. eigenvalues -- 2.38639 2.39355 2.40341 2.44220 2.45781 Alpha virt. eigenvalues -- 2.47717 2.51693 2.54607 2.55885 2.60204 Alpha virt. eigenvalues -- 2.66966 2.70930 2.71210 2.92310 2.98874 Alpha virt. eigenvalues -- 3.02709 3.13405 3.23098 3.23385 3.29933 Alpha virt. eigenvalues -- 3.40008 3.48265 3.62576 3.84350 4.14757 Alpha virt. eigenvalues -- 4.20493 4.36345 4.45759 4.71877 Beta occ. eigenvalues -- -10.21352 -10.19928 -10.19927 -10.17526 -10.17526 Beta occ. eigenvalues -- -6.72256 -0.82433 -0.74287 -0.67419 -0.57941 Beta occ. eigenvalues -- -0.53446 -0.50243 -0.42345 -0.42114 -0.41084 Beta occ. eigenvalues -- -0.37982 -0.33725 -0.30978 -0.30117 -0.25293 Beta virt. eigenvalues -- -0.13979 0.01377 0.02611 0.09075 0.13963 Beta virt. eigenvalues -- 0.15820 0.16332 0.17384 0.18543 0.22170 Beta virt. eigenvalues -- 0.25602 0.28099 0.30622 0.31144 0.41418 Beta virt. eigenvalues -- 0.41484 0.47427 0.48119 0.54009 0.55856 Beta virt. eigenvalues -- 0.57188 0.58644 0.58996 0.59578 0.60647 Beta virt. eigenvalues -- 0.61610 0.65793 0.66808 0.73757 0.79101 Beta virt. eigenvalues -- 0.81489 0.82622 0.84431 0.84708 0.85155 Beta virt. eigenvalues -- 0.91976 0.92996 0.95636 0.98748 1.05634 Beta virt. eigenvalues -- 1.07872 1.08396 1.17191 1.18450 1.18504 Beta virt. eigenvalues -- 1.29532 1.34532 1.36063 1.39868 1.40846 Beta virt. eigenvalues -- 1.42276 1.55525 1.59067 1.62789 1.79666 Beta virt. eigenvalues -- 1.84007 1.85241 1.86823 1.90135 1.90248 Beta virt. eigenvalues -- 1.94591 1.97396 1.98629 2.06816 2.13209 Beta virt. eigenvalues -- 2.23903 2.25938 2.29437 2.29717 2.33201 Beta virt. eigenvalues -- 2.33960 2.39078 2.39260 2.40495 2.45343 Beta virt. eigenvalues -- 2.45784 2.48012 2.52553 2.54792 2.56938 Beta virt. eigenvalues -- 2.60683 2.67445 2.71230 2.71810 2.92404 Beta virt. eigenvalues -- 2.99140 3.02963 3.13503 3.23135 3.23465 Beta virt. eigenvalues -- 3.30071 3.40284 3.48343 3.63263 3.84586 Beta virt. eigenvalues -- 4.15544 4.20619 4.37203 4.46281 4.72513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820821 0.487867 -0.048169 -0.023653 0.577968 0.365545 2 C 0.487867 4.937141 0.487881 -0.034466 -0.034466 -0.053774 3 C -0.048169 0.487881 4.820824 0.577956 -0.023654 0.005161 4 C -0.023653 -0.034466 0.577956 4.867230 -0.022272 -0.000033 5 C 0.577968 -0.034466 -0.023654 -0.022272 4.867234 -0.041888 6 H 0.365545 -0.053774 0.005161 -0.000033 -0.041888 0.647769 7 H -0.042422 0.367122 -0.042422 0.005093 0.005093 -0.006597 8 H 0.005161 -0.053773 0.365546 -0.041888 -0.000033 -0.000146 9 H 0.000409 0.006686 -0.034573 0.356896 0.002431 0.000011 10 H 0.001237 0.001036 0.001237 -0.024638 -0.024639 -0.000127 11 H -0.034573 0.006685 0.000409 0.002431 0.356896 -0.010423 12 B -0.025903 -0.055614 -0.025904 0.472469 0.472461 0.006729 7 8 9 10 11 12 1 C -0.042422 0.005161 0.000409 0.001237 -0.034573 -0.025903 2 C 0.367122 -0.053773 0.006686 0.001036 0.006685 -0.055614 3 C -0.042422 0.365546 -0.034573 0.001237 0.000409 -0.025904 4 C 0.005093 -0.041888 0.356896 -0.024638 0.002431 0.472469 5 C 0.005093 -0.000033 0.002431 -0.024639 0.356896 0.472461 6 H -0.006597 -0.000146 0.000011 -0.000127 -0.010423 0.006729 7 H 0.622311 -0.006597 -0.000199 0.000007 -0.000199 0.000522 8 H -0.006597 0.647767 -0.010423 -0.000127 0.000011 0.006729 9 H -0.000199 -0.010423 0.642251 -0.001683 -0.000077 -0.044257 10 H 0.000007 -0.000127 -0.001683 0.753289 -0.001683 0.374382 11 H -0.000199 0.000011 -0.000077 -0.001683 0.642250 -0.044256 12 B 0.000522 0.006729 -0.044257 0.374382 -0.044256 3.722077 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.157542 0.013545 0.000511 -0.000525 -0.018660 0.001389 2 C 0.013545 0.510959 0.013546 -0.014039 -0.014037 -0.000468 3 C 0.000511 0.013546 -0.157554 -0.018662 -0.000525 0.000032 4 C -0.000525 -0.014039 -0.018662 0.290068 -0.000571 -0.000047 5 C -0.018660 -0.014037 -0.000525 -0.000571 0.290025 -0.000060 6 H 0.001389 -0.000468 0.000032 -0.000047 -0.000060 0.003342 7 H 0.000448 0.002281 0.000448 -0.000090 -0.000090 0.000173 8 H 0.000032 -0.000468 0.001389 -0.000061 -0.000047 -0.000001 9 H -0.000068 -0.000023 0.000576 0.002366 0.000072 -0.000001 10 H 0.000023 -0.000037 0.000023 -0.000570 -0.000570 0.000003 11 H 0.000576 -0.000023 -0.000068 0.000072 0.002366 0.000332 12 B -0.004853 -0.010753 -0.004853 0.049635 0.049630 0.000070 7 8 9 10 11 12 1 C 0.000448 0.000032 -0.000068 0.000023 0.000576 -0.004853 2 C 0.002281 -0.000468 -0.000023 -0.000037 -0.000023 -0.010753 3 C 0.000448 0.001389 0.000576 0.000023 -0.000068 -0.004853 4 C -0.000090 -0.000061 0.002366 -0.000570 0.000072 0.049635 5 C -0.000090 -0.000047 0.000072 -0.000570 0.002366 0.049630 6 H 0.000173 -0.000001 -0.000001 0.000003 0.000332 0.000070 7 H -0.026209 0.000173 0.000006 0.000000 0.000006 -0.000011 8 H 0.000173 0.003342 0.000332 0.000003 -0.000001 0.000070 9 H 0.000006 0.000332 -0.017992 0.000060 0.000003 0.000167 10 H 0.000000 0.000003 0.000060 -0.018278 0.000060 0.005435 11 H 0.000006 -0.000001 0.000003 0.000060 -0.017989 0.000166 12 B -0.000011 0.000070 0.000167 0.005435 0.000166 0.186152 Mulliken charges and spin densities: 1 2 1 C -0.084290 -0.165123 2 C -0.062325 0.500484 3 C -0.084292 -0.165136 4 C -0.135125 0.307577 5 C -0.135132 0.307532 6 H 0.087772 0.004764 7 H 0.098289 -0.022867 8 H 0.087774 0.004764 9 H 0.082528 -0.014502 10 H -0.078292 -0.013846 11 H 0.082527 -0.014500 12 B 0.140565 0.270853 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.003483 -0.160360 2 C 0.035964 0.477617 3 C 0.003482 -0.160372 4 C -0.052597 0.293075 5 C -0.052605 0.293032 12 B 0.062274 0.257007 APT charges: 1 1 C -0.112842 2 C 0.233321 3 C -0.112869 4 C -0.124291 5 C -0.124303 6 H 0.003921 7 H 0.013394 8 H 0.003922 9 H 0.008240 10 H -0.192994 11 H 0.008240 12 B 0.396260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.108922 2 C 0.246715 3 C -0.108946 4 C -0.116051 5 C -0.116063 12 B 0.203266 Electronic spatial extent (au): = 480.1131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.7342 Z= -0.0001 Tot= 1.7342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4142 YY= -35.5558 ZZ= -37.5178 XY= -0.0001 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7484 YY= -0.3933 ZZ= -2.3552 XY= -0.0001 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 21.6167 ZZZ= -0.0002 XYY= 0.0000 XXY= 2.6504 XXZ= -0.0005 XZZ= 0.0001 YZZ= 1.0835 YYZ= -0.0008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3768 YYYY= -333.6279 ZZZZ= -39.3317 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0006 YYYZ= 0.0030 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -100.9452 XXZZ= -65.8331 YYZZ= -61.7092 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877089437723D+02 E-N=-8.815953095226D+02 KE= 2.168021386155D+02 Exact polarizability: 74.128 0.000 80.183 0.000 0.000 24.847 Approx polarizability: 110.628 0.000 133.836 0.000 0.001 37.635 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02430 -27.32198 -9.74916 -9.11363 2 C(13) 0.05177 58.19974 20.76712 19.41334 3 C(13) -0.02431 -27.32383 -9.74982 -9.11425 4 C(13) 0.02393 26.90516 9.60043 8.97460 5 C(13) 0.02393 26.90084 9.59889 8.97316 6 H(1) 0.00151 6.76397 2.41355 2.25622 7 H(1) -0.00732 -32.73152 -11.67942 -10.91806 8 H(1) 0.00151 6.76467 2.41380 2.25645 9 H(1) -0.00452 -20.19352 -7.20555 -6.73583 10 H(1) -0.00329 -14.71578 -5.25096 -4.90866 11 H(1) -0.00452 -20.19090 -7.20461 -6.73496 12 B(11) 0.00951 13.63818 4.86644 4.54921 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.055546 0.064050 -0.119597 2 Atom -0.255896 -0.238928 0.494825 3 Atom 0.055551 0.064055 -0.119606 4 Atom -0.142647 -0.155185 0.297832 5 Atom -0.142625 -0.155163 0.297788 6 Atom 0.005365 0.001108 -0.006473 7 Atom -0.034393 0.036522 -0.002129 8 Atom 0.005364 0.001110 -0.006474 9 Atom 0.020866 -0.017831 -0.003035 10 Atom -0.012536 0.016163 -0.003626 11 Atom 0.020864 -0.017829 -0.003034 12 Atom -0.057798 -0.067272 0.125070 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005856 0.000000 0.000000 2 Atom 0.000000 0.000002 -0.000009 3 Atom -0.005857 -0.000001 -0.000002 4 Atom -0.002788 0.000014 -0.000028 5 Atom 0.002787 -0.000012 -0.000032 6 Atom 0.003986 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom -0.003986 0.000000 0.000000 9 Atom -0.013665 -0.000003 0.000001 10 Atom 0.000001 0.000000 -0.000005 11 Atom 0.013663 0.000003 0.000001 12 Atom 0.000001 -0.000002 0.000036 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1196 -16.049 -5.727 -5.353 0.0000 0.0000 1.0000 1 C(13) Bbb 0.0526 7.053 2.517 2.353 0.8909 -0.4541 0.0000 Bcc 0.0670 8.995 3.210 3.001 0.4541 0.8909 0.0000 Baa -0.2559 -34.339 -12.253 -11.454 1.0000 0.0000 0.0000 2 C(13) Bbb -0.2389 -32.062 -11.440 -10.695 0.0000 1.0000 0.0000 Bcc 0.4948 66.401 23.693 22.149 0.0000 0.0000 1.0000 Baa -0.1196 -16.050 -5.727 -5.354 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0526 7.054 2.517 2.353 0.8909 0.4541 0.0000 Bcc 0.0670 8.996 3.210 3.001 -0.4541 0.8909 0.0000 Baa -0.1558 -20.904 -7.459 -6.973 0.2077 0.9782 0.0001 4 C(13) Bbb -0.1421 -19.062 -6.802 -6.359 0.9782 -0.2077 0.0000 Bcc 0.2978 39.966 14.261 13.331 0.0000 -0.0001 1.0000 Baa -0.1558 -20.901 -7.458 -6.972 -0.2077 0.9782 0.0001 5 C(13) Bbb -0.1420 -19.059 -6.801 -6.358 0.9782 0.2077 0.0000 Bcc 0.2978 39.960 14.259 13.329 0.0000 -0.0001 1.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 -0.5143 0.8576 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8576 0.5143 0.0000 Baa -0.0344 -18.351 -6.548 -6.121 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.0000 0.0000 1.0000 Bcc 0.0365 19.486 6.953 6.500 0.0000 1.0000 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.5144 0.8576 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8576 -0.5144 0.0000 Baa -0.0222 -11.829 -4.221 -3.946 0.3026 0.9531 0.0000 9 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.0001 0.0000 1.0000 Bcc 0.0252 13.448 4.799 4.486 0.9531 -0.3026 -0.0001 Baa -0.0125 -6.689 -2.387 -2.231 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.0000 0.0003 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 -0.0003 Baa -0.0222 -11.827 -4.220 -3.945 -0.3026 0.9531 0.0000 11 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.0001 0.0000 1.0000 Bcc 0.0252 13.446 4.798 4.485 0.9531 0.3026 0.0001 Baa -0.0673 -11.518 -4.110 -3.842 -0.0001 1.0000 -0.0002 12 B(11) Bbb -0.0578 -9.896 -3.531 -3.301 1.0000 0.0001 0.0000 Bcc 0.1251 21.414 7.641 7.143 0.0000 0.0002 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2032 -0.0009 0.0003 0.0004 1.9815 3.1157 Low frequencies --- 245.4562 344.7212 500.5873 Diagonal vibrational polarizability: 1.4421068 1.8662611 4.2272839 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 -- 245.4561 344.7212 500.5873 Red. masses -- 2.0465 3.1070 2.0979 Frc consts -- 0.0726 0.2175 0.3097 IR Inten -- 1.4552 0.0000 1.8861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 0.16 2 6 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.17 3 6 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 0.16 4 6 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 -0.09 5 6 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 -0.09 6 1 0.00 0.00 -0.08 0.00 0.00 0.48 0.00 0.00 0.37 7 1 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.58 8 1 0.00 0.00 -0.08 0.00 0.00 -0.48 0.00 0.00 0.37 9 1 0.00 0.00 -0.29 0.00 0.00 0.41 0.00 0.00 -0.01 10 1 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.54 11 1 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 -0.01 12 5 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.03 4 5 6 A A A Frequencies -- 518.4385 560.0646 642.8765 Red. masses -- 6.3533 6.3157 1.1169 Frc consts -- 1.0061 1.1672 0.2720 IR Inten -- 2.9802 0.1573 23.5249 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.26 0.00 0.20 0.03 0.00 0.00 0.00 -0.05 2 6 0.19 0.00 0.00 0.00 0.32 0.00 0.00 0.00 -0.02 3 6 0.22 0.26 0.00 -0.20 0.03 0.00 0.00 0.00 -0.05 4 6 -0.22 0.21 0.00 -0.28 -0.01 0.00 0.00 0.00 -0.01 5 6 -0.22 -0.21 0.00 0.28 -0.01 0.00 0.00 0.00 -0.01 6 1 0.31 -0.12 0.00 0.03 -0.23 0.00 0.00 0.00 0.33 7 1 -0.16 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.50 8 1 0.31 0.12 0.00 -0.03 -0.23 0.00 0.00 0.00 0.33 9 1 -0.33 -0.04 0.00 -0.17 0.21 0.00 0.00 0.00 0.45 10 1 0.21 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 0.34 11 1 -0.33 0.04 0.00 0.17 0.21 0.00 0.00 0.00 0.45 12 5 -0.21 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 749.5754 836.4344 866.9524 Red. masses -- 1.2350 1.7349 3.4996 Frc consts -- 0.4088 0.7151 1.5497 IR Inten -- 0.0000 35.0689 8.2222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.03 -0.03 0.08 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.06 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.03 0.03 0.08 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.06 0.24 0.01 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.06 -0.24 0.01 0.00 6 1 0.00 0.00 -0.38 0.00 0.00 -0.30 0.05 0.21 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.52 0.00 0.06 0.00 8 1 0.00 0.00 0.38 0.00 0.00 -0.30 -0.05 0.21 0.00 9 1 0.00 0.00 0.58 0.00 0.00 0.10 0.40 0.33 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.69 0.00 -0.34 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 0.10 -0.40 0.33 0.00 12 5 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 -0.32 0.00 10 11 12 A A A Frequencies -- 917.3009 935.3354 951.1695 Red. masses -- 1.4230 1.4980 5.7911 Frc consts -- 0.7055 0.7721 3.0869 IR Inten -- 0.9675 15.5994 4.4261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 0.00 0.00 0.04 0.27 -0.16 0.00 2 6 0.02 0.00 0.00 0.00 0.00 -0.14 0.00 0.28 0.00 3 6 -0.02 -0.06 0.00 0.00 0.00 0.04 -0.27 -0.16 0.00 4 6 -0.08 0.01 0.00 0.00 0.00 0.08 0.19 -0.12 0.00 5 6 -0.08 -0.01 0.00 0.00 0.00 0.08 -0.19 -0.12 0.00 6 1 0.03 0.14 0.00 0.00 0.00 -0.15 0.23 -0.22 0.00 7 1 0.13 0.00 0.00 0.00 0.00 0.66 0.00 0.28 0.00 8 1 0.03 -0.14 0.00 0.00 0.00 -0.15 -0.23 -0.22 0.00 9 1 -0.13 -0.09 0.00 0.00 0.00 -0.42 0.30 0.14 0.00 10 1 0.92 0.00 0.00 0.00 0.00 0.34 0.00 0.27 0.00 11 1 -0.13 0.09 0.00 0.00 0.00 -0.42 -0.30 0.14 0.00 12 5 0.13 0.00 0.00 0.00 0.00 -0.10 0.00 0.26 0.00 13 14 15 A A A Frequencies -- 978.6227 1001.2587 1019.2668 Red. masses -- 2.8624 1.3294 1.3046 Frc consts -- 1.6151 0.7852 0.7986 IR Inten -- 0.2895 0.0000 0.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.09 2 6 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.04 3 6 0.19 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 4 6 0.03 -0.09 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 5 6 -0.03 -0.09 0.00 0.00 0.00 0.07 0.00 0.00 0.07 6 1 -0.38 -0.26 0.00 0.00 0.00 0.58 0.00 0.00 0.55 7 1 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 8 1 0.38 -0.26 0.00 0.00 0.00 -0.58 0.00 0.00 0.55 9 1 -0.10 -0.39 0.00 0.00 0.00 0.38 0.00 0.00 -0.39 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 11 1 0.10 -0.39 0.00 0.00 0.00 -0.38 0.00 0.00 -0.39 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1102.8344 1160.4159 1193.3035 Red. masses -- 1.4219 1.3501 1.1573 Frc consts -- 1.0189 1.0712 0.9710 IR Inten -- 7.6824 2.2392 4.6088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.05 -0.04 0.00 -0.04 -0.05 0.00 2 6 0.13 0.00 0.00 0.09 0.00 0.00 0.00 -0.02 0.00 3 6 -0.06 -0.02 0.00 -0.05 0.04 0.00 0.04 -0.05 0.00 4 6 -0.05 0.06 0.00 0.04 -0.02 0.00 -0.02 0.05 0.00 5 6 -0.05 -0.06 0.00 0.04 0.02 0.00 0.02 0.05 0.00 6 1 0.04 0.19 0.00 -0.28 -0.39 0.00 -0.27 -0.40 0.00 7 1 0.52 0.00 0.00 0.61 0.00 0.00 0.00 -0.02 0.00 8 1 0.04 -0.19 0.00 -0.28 0.39 0.00 0.27 -0.40 0.00 9 1 0.16 0.51 0.00 -0.02 -0.16 0.00 0.18 0.47 0.00 10 1 -0.24 0.00 0.00 0.28 0.00 0.00 0.00 0.03 0.00 11 1 0.16 -0.51 0.00 -0.02 0.16 0.00 -0.18 0.47 0.00 12 5 0.04 0.00 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 1231.4563 1336.4573 1416.1839 Red. masses -- 1.7111 3.3376 1.5701 Frc consts -- 1.5289 3.5123 1.8553 IR Inten -- 15.7007 21.3147 7.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.09 0.15 0.00 0.09 0.09 0.00 2 6 -0.03 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 3 6 0.03 -0.04 0.00 0.09 -0.15 0.00 0.09 -0.09 0.00 4 6 0.06 -0.01 0.00 0.05 0.21 0.00 -0.08 -0.02 0.00 5 6 0.06 0.01 0.00 0.05 -0.21 0.00 -0.08 0.02 0.00 6 1 0.04 0.06 0.00 0.01 0.04 0.00 -0.32 -0.52 0.00 7 1 -0.27 0.00 0.00 0.80 0.00 0.00 -0.15 0.00 0.00 8 1 0.04 -0.06 0.00 0.01 -0.04 0.00 -0.32 0.52 0.00 9 1 0.26 0.41 0.00 -0.15 -0.20 0.00 0.05 0.29 0.00 10 1 0.62 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 11 1 0.26 -0.41 0.00 -0.15 0.20 0.00 0.05 -0.29 0.00 12 5 -0.24 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1446.3738 1541.0719 1597.7105 Red. masses -- 1.6374 2.7027 5.0094 Frc consts -- 2.0182 3.7818 7.5341 IR Inten -- 39.1274 1.2476 0.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.00 -0.09 0.12 0.00 0.08 0.31 0.00 2 6 0.00 -0.05 0.00 0.24 0.00 0.00 0.00 -0.13 0.00 3 6 -0.09 0.03 0.00 -0.09 -0.12 0.00 -0.08 0.31 0.00 4 6 0.08 0.11 0.00 0.05 0.15 0.00 -0.02 -0.26 0.00 5 6 -0.08 0.11 0.00 0.05 -0.15 0.00 0.02 -0.26 0.00 6 1 -0.23 -0.46 0.00 -0.23 -0.05 0.00 -0.36 -0.35 0.00 7 1 0.00 -0.07 0.00 -0.77 0.00 0.00 0.00 -0.14 0.00 8 1 0.23 -0.46 0.00 -0.23 0.05 0.00 0.36 -0.35 0.00 9 1 -0.17 -0.42 0.00 -0.14 -0.23 0.00 0.18 0.13 0.00 10 1 0.00 -0.08 0.00 -0.08 0.00 0.00 0.00 0.10 0.00 11 1 0.17 -0.42 0.00 -0.14 0.23 0.00 -0.18 0.13 0.00 12 5 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.09 0.00 25 26 27 A A A Frequencies -- 2636.6697 3145.3607 3148.5259 Red. masses -- 1.0971 1.0838 1.0852 Frc consts -- 4.4938 6.3173 6.3386 IR Inten -- 182.2334 17.6190 0.0184 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 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 -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 0.00 0.00 0.00 0.44 -0.29 0.00 0.42 -0.28 0.00 7 1 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.44 -0.29 0.00 0.42 0.28 0.00 9 1 0.01 -0.01 0.00 0.39 -0.18 0.00 -0.45 0.21 0.00 10 1 0.00 1.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.39 -0.18 0.00 -0.45 -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 -- 3164.2269 3166.8244 3185.2528 Red. masses -- 1.0908 1.0941 1.0944 Frc consts -- 6.4349 6.4650 6.5422 IR Inten -- 6.5370 65.8937 21.5337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 2 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 3 6 -0.02 -0.02 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 4 6 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.01 0.00 5 6 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 6 1 -0.27 0.18 0.00 0.41 -0.28 0.00 -0.28 0.18 0.00 7 1 0.00 -0.44 0.00 -0.01 0.00 0.00 0.00 0.85 0.00 8 1 0.27 0.18 0.00 0.41 0.28 0.00 0.28 0.18 0.00 9 1 0.49 -0.23 0.00 0.45 -0.21 0.00 0.13 -0.06 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.49 -0.23 0.00 0.45 0.21 0.00 -0.13 -0.06 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 -- 320.27815 352.61964 672.89779 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27043 0.24563 0.12872 Rotational constants (GHZ): 5.63492 5.11810 2.68204 Zero-point vibrational energy 248468.7 (Joules/Mol) 59.38545 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 353.16 495.98 720.23 745.92 805.81 (Kelvin) 924.95 1078.47 1203.44 1247.35 1319.79 1345.74 1368.52 1408.02 1440.59 1466.50 1586.73 1669.58 1716.90 1771.79 1922.86 2037.57 2081.01 2217.26 2298.75 3793.57 4525.47 4530.02 4552.61 4556.35 4582.86 Zero-point correction= 0.094637 (Hartree/Particle) Thermal correction to Energy= 0.099669 Thermal correction to Enthalpy= 0.100613 Thermal correction to Gibbs Free Energy= 0.066032 Sum of electronic and zero-point Energies= -218.861452 Sum of electronic and thermal Energies= -218.856420 Sum of electronic and thermal Enthalpies= -218.855476 Sum of electronic and thermal Free Energies= -218.890056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.543 19.556 72.780 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.833 Vibrational 60.765 13.594 6.629 Vibration 1 0.660 1.770 1.763 Vibration 2 0.723 1.586 1.190 Vibration 3 0.856 1.249 0.657 Vibration 4 0.873 1.209 0.614 Vibration 5 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.423930D-30 -30.372706 -69.935741 Total V=0 0.143575D+14 13.157080 30.295297 Vib (Bot) 0.807902D-43 -43.092641 -99.224473 Vib (Bot) 1 0.796838D+00 -0.098630 -0.227104 Vib (Bot) 2 0.537038D+00 -0.269995 -0.621687 Vib (Bot) 3 0.328149D+00 -0.483928 -1.114286 Vib (Bot) 4 0.311792D+00 -0.506135 -1.165420 Vib (Bot) 5 0.277491D+00 -0.556752 -1.281968 Vib (V=0) 0.273618D+01 0.437145 1.006564 Vib (V=0) 1 0.144072D+01 0.158579 0.365142 Vib (V=0) 2 0.123376D+01 0.091232 0.210070 Vib (V=0) 3 0.109807D+01 0.040628 0.093550 Vib (V=0) 4 0.108925D+01 0.037127 0.085488 Vib (V=0) 5 0.107184D+01 0.030130 0.069377 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.986820D+05 4.994238 11.499658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096676 -0.000086968 0.000002017 2 6 -0.000008895 0.000075420 -0.000004397 3 6 0.000105937 -0.000076636 0.000001288 4 6 0.000091715 -0.000111179 0.000001274 5 6 -0.000084471 -0.000101071 -0.000000003 6 1 0.000065994 0.000011971 0.000000795 7 1 0.000000975 0.000011045 0.000000866 8 1 -0.000067564 0.000011221 0.000000763 9 1 -0.000043290 -0.000008715 -0.000002264 10 1 0.000000720 -0.000100090 0.000001625 11 1 0.000042999 -0.000009903 -0.000001962 12 5 -0.000007445 0.000384905 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384905 RMS 0.000083228 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 --- 0.00453 0.01162 0.01805 0.02469 0.03566 Eigenvalues --- 0.04836 0.05325 0.05692 0.05742 0.05796 Eigenvalues --- 0.07637 0.08238 0.08251 0.14697 0.17354 Eigenvalues --- 0.17687 0.18190 0.18389 0.25364 0.33360 Eigenvalues --- 0.35632 0.52877 0.57877 0.74491 0.77063 Eigenvalues --- 0.90824 0.93875 0.97936 1.14392 1.22169 Angle between quadratic step and forces= 52.16 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000032 -0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.35967 -0.00010 0.00000 -0.00009 -0.00009 -2.35976 Y1 -1.26856 -0.00009 0.00000 -0.00019 -0.00015 -1.26872 Z1 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 X2 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 Y2 -2.54742 0.00008 0.00000 0.00019 0.00022 -2.54720 Z2 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X3 2.35969 0.00011 0.00000 0.00010 0.00010 2.35979 Y3 -1.26852 -0.00008 0.00000 -0.00017 -0.00014 -1.26866 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.48000 0.00009 0.00000 0.00008 0.00008 2.48008 Y4 1.33014 -0.00011 0.00000 -0.00015 -0.00012 1.33002 Z4 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 X5 -2.48004 -0.00008 0.00000 -0.00007 -0.00007 -2.48011 Y5 1.33007 -0.00010 0.00000 -0.00014 -0.00011 1.32996 Z5 0.00006 0.00000 0.00000 -0.00007 -0.00008 -0.00002 X6 -4.06549 0.00007 0.00000 0.00034 0.00034 -4.06515 Y6 -2.41925 0.00001 0.00000 -0.00049 -0.00045 -2.41970 Z6 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00000 X7 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 Y7 -4.60287 0.00001 0.00000 0.00020 0.00023 -4.60264 Z7 -0.00009 0.00000 0.00000 0.00010 0.00009 0.00001 X8 4.06557 -0.00007 0.00000 -0.00036 -0.00036 4.06521 Y8 -2.41913 0.00001 0.00000 -0.00051 -0.00048 -2.41960 Z8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X9 4.34522 -0.00004 0.00000 -0.00002 -0.00002 4.34520 Y9 2.19998 -0.00001 0.00000 -0.00017 -0.00013 2.19985 Z9 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 X10 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 Y10 5.14715 -0.00010 0.00000 0.00038 0.00041 5.14756 Z10 -0.00035 0.00000 0.00000 0.00033 0.00032 -0.00003 X11 -4.34527 0.00004 0.00000 0.00002 0.00002 -4.34525 Y11 2.19991 -0.00001 0.00000 -0.00019 -0.00016 2.19975 Z11 0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00002 X12 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 Y12 2.88799 0.00038 0.00000 0.00086 0.00089 2.88887 Z12 -0.00006 0.00000 0.00000 0.00005 0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.212245D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 5 minutes 7.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 17:57:58 2014.