Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66657/Gau-19751.inp -scrdir=/home/scan-user-1/run/66657/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974576.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.27354 0.63964 0.01525 C -0.00001 1.28047 0.08644 C 1.27352 0.63966 0.01524 C 1.34698 -0.72264 -0.17206 C -1.34696 -0.72266 -0.17207 H -2.16266 1.264 0.02199 H -0.00002 2.36897 0.12318 H 2.16264 1.26403 0.02198 H 2.30865 -1.20492 -0.32602 H -0.00001 -2.14048 1.09917 H -2.30862 -1.20495 -0.32603 B 0.00002 -1.40668 0.14979 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 -1.273537 0.639640 0.015248 2 6 0 -0.000013 1.280471 0.086437 3 6 0 1.273523 0.639655 0.015244 4 6 0 1.346979 -0.722644 -0.172064 5 6 0 -1.346962 -0.722662 -0.172070 6 1 0 -2.162663 1.263995 0.021985 7 1 0 -0.000017 2.368970 0.123182 8 1 0 2.162636 1.264029 0.021980 9 1 0 2.308646 -1.204915 -0.326015 10 1 0 -0.000009 -2.140483 1.099168 11 1 0 -2.308615 -1.204955 -0.326028 12 5 0 0.000015 -1.406681 0.149793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427444 0.000000 3 C 2.547060 1.427448 0.000000 4 C 2.959393 2.427690 1.377076 0.000000 5 C 1.377079 2.427682 2.959381 2.693941 0.000000 6 H 1.086467 2.163673 3.492452 4.037571 2.156347 7 H 2.150369 1.089119 2.150369 3.385210 3.385206 8 H 3.492448 2.163672 1.086467 2.156344 4.037558 9 H 4.043622 3.417187 2.142516 1.086779 3.690493 10 H 3.244355 3.567709 3.244371 2.332525 2.332498 11 H 2.142519 3.417179 4.043608 3.690487 1.086778 12 B 2.414015 2.687899 2.414004 1.544607 1.544612 6 7 8 9 10 6 H 0.000000 7 H 2.430689 0.000000 8 H 4.325299 2.430680 0.000000 9 H 5.119495 4.278359 2.497620 0.000000 10 H 4.174670 4.613861 4.174694 2.869899 0.000000 11 H 2.497625 4.278359 5.119480 4.617261 2.869853 12 B 3.438898 3.775745 3.438889 2.365773 1.199908 11 12 11 H 0.000000 12 B 2.365771 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 -1.273537 0.639640 0.015248 2 6 0 -0.000013 1.280471 0.086437 3 6 0 1.273523 0.639655 0.015244 4 6 0 1.346979 -0.722644 -0.172064 5 6 0 -1.346962 -0.722662 -0.172070 6 1 0 -2.162663 1.263995 0.021985 7 1 0 -0.000017 2.368970 0.123182 8 1 0 2.162636 1.264029 0.021980 9 1 0 2.308646 -1.204915 -0.326015 10 1 0 -0.000009 -2.140483 1.099168 11 1 0 -2.308615 -1.204955 -0.326028 12 5 0 0.000015 -1.406681 0.149793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1116405 4.8074120 2.7639784 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.4480463683 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27462331. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.657557451 A.U. after 14 cycles Convg = 0.2948D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 120 NOA= 20 NOB= 20 NVA= 100 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=27181071. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.13D-15 2.56D-09 XBig12= 1.26D+02 8.14D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.13D-15 2.56D-09 XBig12= 2.08D+01 1.16D+00. 36 vectors produced by pass 2 Test12= 5.13D-15 2.56D-09 XBig12= 2.45D-01 1.47D-01. 36 vectors produced by pass 3 Test12= 5.13D-15 2.56D-09 XBig12= 4.73D-04 5.72D-03. 36 vectors produced by pass 4 Test12= 5.13D-15 2.56D-09 XBig12= 5.53D-07 1.73D-04. 21 vectors produced by pass 5 Test12= 5.13D-15 2.56D-09 XBig12= 5.22D-10 3.56D-06. 3 vectors produced by pass 6 Test12= 5.13D-15 2.56D-09 XBig12= 3.61D-13 1.02D-07. 1 vectors produced by pass 7 Test12= 5.13D-15 2.56D-09 XBig12= 3.02D-16 2.81D-09. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 57.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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 1-A. Alpha occ. eigenvalues -- -10.46407 -10.42435 -10.42435 -10.41947 -10.41946 Alpha occ. eigenvalues -- -6.98224 -1.05954 -0.97476 -0.91011 -0.80518 Alpha occ. eigenvalues -- -0.75839 -0.72440 -0.65063 -0.64916 -0.63995 Alpha occ. eigenvalues -- -0.59947 -0.57428 -0.54441 -0.53526 -0.47316 Alpha virt. eigenvalues -- -0.35502 -0.22790 -0.21936 -0.11895 -0.08353 Alpha virt. eigenvalues -- -0.04113 -0.02840 -0.00685 0.00093 0.02352 Alpha virt. eigenvalues -- 0.05960 0.06212 0.09193 0.10990 0.18044 Alpha virt. eigenvalues -- 0.20641 0.25022 0.25347 0.27733 0.34002 Alpha virt. eigenvalues -- 0.34521 0.36591 0.36881 0.39313 0.39455 Alpha virt. eigenvalues -- 0.41869 0.42333 0.45569 0.45777 0.52930 Alpha virt. eigenvalues -- 0.60942 0.62324 0.62425 0.63456 0.66049 Alpha virt. eigenvalues -- 0.67813 0.69866 0.71599 0.76696 0.81741 Alpha virt. eigenvalues -- 0.81805 0.88791 0.96560 0.98273 1.03271 Alpha virt. eigenvalues -- 1.08187 1.08309 1.15040 1.17584 1.22283 Alpha virt. eigenvalues -- 1.26481 1.27609 1.37253 1.39417 1.48390 Alpha virt. eigenvalues -- 1.59855 1.61851 1.64522 1.64936 1.69196 Alpha virt. eigenvalues -- 1.75047 1.76411 1.79242 1.82309 1.84725 Alpha virt. eigenvalues -- 1.96398 1.97529 2.00076 2.14542 2.15790 Alpha virt. eigenvalues -- 2.16524 2.17442 2.19593 2.21091 2.22817 Alpha virt. eigenvalues -- 2.24011 2.26341 2.28461 2.30896 2.37934 Alpha virt. eigenvalues -- 2.39648 2.39909 2.46114 2.49203 2.67087 Alpha virt. eigenvalues -- 2.74663 2.80041 2.94400 3.01756 3.03011 Alpha virt. eigenvalues -- 3.06187 3.14176 3.29273 3.39498 3.55029 Alpha virt. eigenvalues -- 3.90561 4.00151 4.09187 4.26381 4.45298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819583 0.468448 -0.048469 -0.021823 0.555220 0.385556 2 C 0.468448 4.851866 0.468445 -0.031589 -0.031589 -0.036921 3 C -0.048469 0.468445 4.819584 0.555223 -0.021823 0.003569 4 C -0.021823 -0.031589 0.555223 4.869753 -0.017368 -0.000121 5 C 0.555220 -0.031589 -0.021823 -0.017368 4.869762 -0.037050 6 H 0.385556 -0.036921 0.003569 -0.000121 -0.037050 0.499602 7 H -0.033118 0.374737 -0.033118 0.004300 0.004301 -0.004549 8 H 0.003569 -0.036921 0.385556 -0.037050 -0.000121 -0.000090 9 H 0.000266 0.004691 -0.022069 0.366782 0.001376 0.000006 10 H -0.001515 0.000289 -0.001515 -0.012033 -0.012034 -0.000122 11 H -0.022069 0.004691 0.000266 0.001376 0.366782 -0.006549 12 B -0.021458 -0.038199 -0.021458 0.412563 0.412559 0.005364 7 8 9 10 11 12 1 C -0.033118 0.003569 0.000266 -0.001515 -0.022069 -0.021458 2 C 0.374737 -0.036921 0.004691 0.000289 0.004691 -0.038199 3 C -0.033118 0.385556 -0.022069 -0.001515 0.000266 -0.021458 4 C 0.004300 -0.037050 0.366782 -0.012033 0.001376 0.412563 5 C 0.004301 -0.000121 0.001376 -0.012034 0.366782 0.412559 6 H -0.004549 -0.000090 0.000006 -0.000122 -0.006549 0.005364 7 H 0.483725 -0.004549 -0.000118 -0.000004 -0.000118 0.000661 8 H -0.004549 0.499602 -0.006550 -0.000122 0.000006 0.005364 9 H -0.000118 -0.006550 0.483274 0.000055 -0.000038 -0.031671 10 H -0.000004 -0.000122 0.000055 0.576933 0.000055 0.367991 11 H -0.000118 0.000006 -0.000038 0.000055 0.483274 -0.031671 12 B 0.000661 0.005364 -0.031671 0.367991 -0.031671 3.674075 Mulliken atomic charges: 1 1 C -0.084190 2 C 0.002052 3 C -0.084191 4 C -0.090014 5 C -0.090014 6 H 0.191305 7 H 0.207852 8 H 0.191305 9 H 0.203996 10 H 0.082022 11 H 0.203997 12 B 0.265880 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107115 2 C 0.209903 3 C 0.107114 4 C 0.113982 5 C 0.113983 12 B 0.347902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.287236 2 C 0.591745 3 C -0.287232 4 C 0.057153 5 C 0.057162 6 H 0.105034 7 H 0.105840 8 H 0.105033 9 H 0.129943 10 H -0.020281 11 H 0.129943 12 B 0.312895 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.182201 2 C 0.697585 3 C -0.182199 4 C 0.187096 5 C 0.187104 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B 0.292614 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 450.1739 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1166 Z= -0.2315 Tot= 0.2592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3328 YY= -20.7353 ZZ= -34.1531 XY= 0.0000 XZ= 0.0000 YZ= 1.0596 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7409 YY= 4.3385 ZZ= -9.0794 XY= 0.0000 XZ= 0.0000 YZ= 1.0596 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 8.0064 ZZZ= -0.4129 XYY= -0.0001 XXY= -0.8742 XXZ= -3.5123 XZZ= -0.0001 YZZ= -0.1254 YYZ= -0.4889 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.4876 YYYY= -209.8775 ZZZZ= -43.8607 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 4.4900 ZZZX= 0.0000 ZZZY= 0.7926 XXYY= -72.7121 XXZZ= -61.8342 YYZZ= -48.7500 XXYZ= 4.8296 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.884480463683D+02 E-N=-8.733705384260D+02 KE= 2.164754579786D+02 Exact polarizability: 72.594 0.000 73.639 0.000 -0.604 27.574 Approx polarizability: 120.789 0.000 140.940 0.000 3.307 42.842 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 -0.0009 3.3308 13.3257 13.3372 Low frequencies --- 287.4250 298.2283 396.4720 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 -- 287.4246 298.2282 396.4719 Red. masses -- 1.9996 2.8457 2.1277 Frc consts -- 0.0973 0.1491 0.1971 IR Inten -- 10.5360 1.0261 8.8231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 0.02 -0.04 0.21 -0.01 -0.04 0.11 2 6 0.00 -0.05 0.16 0.00 0.00 0.00 0.00 -0.05 -0.13 3 6 0.00 -0.02 -0.08 0.02 0.04 -0.21 0.01 -0.04 0.11 4 6 0.00 -0.03 -0.09 0.02 0.00 0.19 0.06 -0.03 -0.02 5 6 0.00 -0.03 -0.09 0.02 0.00 -0.19 -0.06 -0.03 -0.02 6 1 0.01 -0.01 -0.12 0.00 -0.06 0.45 -0.01 -0.04 0.31 7 1 0.00 -0.06 0.52 -0.05 0.00 0.00 0.00 -0.05 -0.33 8 1 -0.01 -0.01 -0.12 0.00 0.06 -0.45 0.01 -0.04 0.31 9 1 -0.03 -0.06 -0.14 0.02 -0.06 0.39 0.07 -0.06 0.14 10 1 0.00 0.57 0.48 -0.32 0.00 0.00 0.00 0.68 0.28 11 1 0.03 -0.06 -0.14 0.02 0.06 -0.39 -0.07 -0.06 0.14 12 5 0.00 0.13 0.13 -0.05 0.00 0.00 0.00 0.18 -0.13 4 5 6 A A A Frequencies -- 416.9828 526.5239 632.2625 Red. masses -- 4.0336 2.0386 2.9897 Frc consts -- 0.4132 0.3330 0.7042 IR Inten -- 14.2142 16.9702 18.7023 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.18 -0.06 -0.03 0.01 -0.12 0.17 -0.01 -0.02 2 6 0.15 0.00 0.00 0.00 -0.04 0.04 0.00 0.22 0.01 3 6 0.17 0.18 0.06 0.03 0.01 -0.12 -0.17 -0.01 -0.02 4 6 -0.16 0.15 0.05 0.11 0.00 0.10 -0.14 -0.04 0.01 5 6 -0.16 -0.15 -0.05 -0.11 0.00 0.10 0.14 -0.04 0.01 6 1 0.21 -0.12 0.20 0.00 0.06 0.07 0.03 -0.21 0.14 7 1 -0.08 0.00 0.00 0.00 -0.06 0.55 0.00 0.21 0.20 8 1 0.21 0.12 -0.20 0.00 0.06 0.07 -0.03 -0.21 0.14 9 1 -0.30 0.00 -0.41 0.15 -0.05 0.50 -0.03 0.09 0.31 10 1 -0.07 0.00 0.00 0.00 0.02 -0.14 0.00 0.48 0.40 11 1 -0.30 0.00 0.41 -0.15 -0.05 0.50 0.03 0.09 0.31 12 5 -0.15 0.00 0.00 0.00 0.02 -0.15 0.00 -0.16 -0.11 7 8 9 A A A Frequencies -- 691.7150 792.7551 860.4175 Red. masses -- 1.2538 1.5580 2.3844 Frc consts -- 0.3535 0.5769 1.0400 IR Inten -- 3.8212 86.5926 6.2843 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.02 0.00 0.01 0.02 0.04 0.03 2 6 0.02 0.00 0.00 0.00 -0.01 0.09 0.00 -0.01 0.00 3 6 0.03 0.03 -0.04 -0.02 0.00 0.01 -0.02 0.04 0.03 4 6 -0.05 0.04 -0.06 0.01 -0.02 0.10 0.17 0.03 -0.06 5 6 -0.05 -0.04 0.06 -0.01 -0.02 0.10 -0.17 0.03 -0.06 6 1 0.07 0.03 -0.29 0.04 0.04 -0.56 0.10 0.16 -0.02 7 1 -0.04 0.00 0.00 0.00 0.00 -0.31 0.00 -0.01 -0.08 8 1 0.07 -0.03 0.29 -0.04 0.04 -0.56 -0.10 0.16 -0.02 9 1 -0.01 -0.07 0.53 -0.03 0.01 -0.25 0.35 0.38 -0.07 10 1 0.48 0.00 0.00 0.00 0.29 0.07 0.00 0.25 0.44 11 1 -0.01 0.07 -0.53 0.03 0.01 -0.25 -0.35 0.38 -0.07 12 5 -0.05 0.00 0.00 0.00 0.01 -0.15 0.00 -0.24 0.05 10 11 12 A A A Frequencies -- 892.6234 945.1448 966.8437 Red. masses -- 1.2138 3.4922 3.2201 Frc consts -- 0.5698 1.8380 1.7735 IR Inten -- 7.0485 26.9671 0.7890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.16 -0.09 0.01 -0.20 0.02 0.01 2 6 0.01 0.00 0.00 0.00 0.21 0.04 0.00 0.29 0.01 3 6 -0.03 -0.03 0.02 -0.16 -0.09 0.01 0.20 0.02 0.01 4 6 -0.03 -0.02 0.07 0.15 -0.10 -0.03 0.08 -0.10 0.00 5 6 -0.03 0.02 -0.07 -0.15 -0.10 -0.03 -0.08 -0.10 0.00 6 1 -0.03 0.03 0.27 0.15 -0.12 -0.15 -0.37 -0.19 0.02 7 1 0.08 0.00 0.00 0.00 0.22 -0.11 0.00 0.31 0.08 8 1 -0.03 -0.03 -0.27 -0.15 -0.12 -0.15 0.37 -0.19 0.02 9 1 -0.08 -0.07 -0.11 0.26 0.11 0.02 -0.06 -0.34 -0.21 10 1 0.88 0.00 0.00 0.00 -0.48 -0.45 0.00 0.11 0.14 11 1 -0.08 0.07 0.11 -0.26 0.11 0.02 0.06 -0.34 -0.21 12 5 0.05 0.00 0.00 0.00 0.21 0.08 0.00 -0.07 -0.01 13 14 15 A A A Frequencies -- 1012.5842 1039.3903 1063.2507 Red. masses -- 1.4032 1.3462 1.5518 Frc consts -- 0.8477 0.8568 1.0336 IR Inten -- 3.0547 12.7309 7.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.10 -0.05 0.00 0.04 0.00 -0.02 0.10 2 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.01 -0.17 3 6 0.01 -0.02 0.10 0.05 0.00 0.04 0.00 -0.02 0.10 4 6 0.01 0.02 -0.08 -0.03 0.01 -0.09 0.00 0.01 -0.01 5 6 0.01 -0.02 0.08 0.03 0.01 -0.09 0.00 0.01 -0.01 6 1 -0.02 -0.03 0.58 -0.08 -0.03 -0.35 0.03 0.03 -0.40 7 1 0.00 0.00 0.00 0.00 0.02 -0.32 0.00 -0.03 0.79 8 1 -0.02 0.03 -0.58 0.08 -0.03 -0.35 -0.03 0.03 -0.40 9 1 0.12 0.09 0.35 0.06 -0.02 0.55 -0.01 -0.01 0.02 10 1 -0.09 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.01 11 1 0.12 -0.09 -0.35 -0.06 -0.02 0.55 0.01 -0.01 0.02 12 5 -0.06 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1095.3769 1157.7217 1184.8535 Red. masses -- 1.4492 2.3254 1.1761 Frc consts -- 1.0245 1.8364 0.9728 IR Inten -- 8.6953 17.2586 25.4328 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 -0.03 -0.04 0.02 0.04 0.05 0.02 2 6 -0.10 0.00 0.00 0.08 0.00 0.00 0.00 0.01 0.01 3 6 0.05 0.04 0.02 -0.03 0.04 -0.02 -0.04 0.05 0.02 4 6 0.07 -0.06 -0.02 0.10 -0.03 0.00 0.03 -0.03 -0.03 5 6 0.07 0.06 0.02 0.10 0.03 0.00 -0.03 -0.03 -0.03 6 1 -0.10 -0.27 0.03 -0.22 -0.31 -0.12 0.27 0.38 0.02 7 1 -0.39 0.00 0.00 0.38 0.00 0.00 0.00 0.02 -0.06 8 1 -0.10 0.27 -0.03 -0.22 0.31 0.12 -0.27 0.38 0.02 9 1 -0.16 -0.54 -0.03 0.24 0.27 -0.15 -0.18 -0.49 0.06 10 1 0.06 0.00 0.00 0.33 0.00 0.00 0.00 -0.01 0.04 11 1 -0.16 0.54 0.03 0.24 -0.27 0.15 0.18 -0.49 0.06 12 5 -0.06 0.00 0.00 -0.31 0.00 0.00 0.00 -0.04 0.00 19 20 21 A A A Frequencies -- 1215.1026 1388.8749 1417.5916 Red. masses -- 1.1911 1.6628 1.6464 Frc consts -- 1.0362 1.8898 1.9493 IR Inten -- 4.2843 6.5102 35.4077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.08 0.00 0.00 2 6 0.06 0.00 0.00 -0.07 0.00 0.00 0.00 -0.04 0.00 3 6 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.08 0.00 0.00 4 6 -0.01 0.05 -0.01 0.10 0.10 0.00 0.08 0.12 -0.01 5 6 -0.01 -0.05 0.01 0.10 -0.10 0.00 -0.08 0.12 -0.01 6 1 -0.21 -0.24 0.00 0.30 0.50 0.03 -0.24 -0.49 -0.04 7 1 0.72 0.00 0.00 0.28 0.00 0.00 0.00 -0.05 -0.04 8 1 -0.21 0.24 0.00 0.30 -0.50 -0.03 0.24 -0.49 -0.04 9 1 -0.17 -0.29 0.09 -0.10 -0.27 -0.08 -0.17 -0.38 -0.01 10 1 -0.16 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.06 11 1 -0.17 0.29 -0.09 -0.10 0.27 0.08 0.17 -0.38 -0.01 12 5 0.07 0.00 0.00 -0.11 0.00 0.00 0.00 -0.04 0.01 22 23 24 A A A Frequencies -- 1458.9474 1529.4915 1565.2342 Red. masses -- 5.5231 2.4265 4.6877 Frc consts -- 6.9265 3.3444 6.7665 IR Inten -- 279.8711 1.2698 49.7351 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.30 0.04 -0.10 0.09 0.01 0.09 0.31 0.03 2 6 -0.23 0.00 0.00 0.26 0.00 0.00 0.00 -0.15 -0.01 3 6 0.19 -0.30 -0.04 -0.10 -0.09 -0.01 -0.09 0.31 0.03 4 6 -0.01 0.21 0.04 0.04 0.10 0.00 -0.01 -0.22 -0.02 5 6 -0.01 -0.21 -0.04 0.04 -0.10 0.00 0.01 -0.22 -0.02 6 1 -0.29 -0.37 -0.10 -0.20 -0.02 -0.02 -0.39 -0.34 -0.07 7 1 0.07 0.00 0.00 -0.84 0.00 0.00 0.00 -0.18 0.07 8 1 -0.29 0.37 0.10 -0.20 0.02 0.02 0.39 -0.34 -0.07 9 1 -0.08 0.18 -0.12 -0.11 -0.17 -0.01 0.15 0.04 0.00 10 1 0.11 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.10 11 1 -0.08 -0.18 0.12 -0.11 0.17 0.01 -0.15 0.04 0.00 12 5 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.04 0.01 25 26 27 A A A Frequencies -- 2598.8542 3188.6536 3201.1937 Red. masses -- 1.0864 1.0901 1.0874 Frc consts -- 4.3231 6.5303 6.5657 IR Inten -- 3.2107 0.2645 1.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.04 0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.04 -0.03 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.00 6 1 0.00 0.00 0.00 0.24 -0.17 0.00 0.49 -0.34 0.00 7 1 0.00 0.00 0.00 0.00 0.89 0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.24 -0.17 0.00 0.49 0.34 0.00 9 1 0.01 -0.01 0.00 0.09 -0.04 -0.01 -0.34 0.17 0.05 10 1 0.00 0.62 -0.78 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.09 -0.04 -0.01 -0.34 -0.17 -0.05 12 5 0.00 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3204.5614 3214.8622 3216.3017 Red. masses -- 1.0905 1.0958 1.0977 Frc consts -- 6.5982 6.6730 6.6905 IR Inten -- 8.4718 22.0317 0.2185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 2 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 4 6 -0.03 0.01 0.01 -0.05 0.03 0.01 -0.04 0.02 0.01 5 6 0.03 0.01 0.01 -0.05 -0.03 -0.01 0.04 0.02 0.01 6 1 0.40 -0.28 0.00 0.31 -0.22 0.00 -0.34 0.23 0.00 7 1 0.00 -0.42 -0.01 0.00 0.00 0.00 0.00 0.15 0.01 8 1 -0.40 -0.28 0.00 0.31 0.22 0.00 0.33 0.23 0.00 9 1 0.36 -0.18 -0.06 0.53 -0.26 -0.08 0.50 -0.25 -0.08 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.36 -0.18 -0.06 0.52 0.26 0.08 -0.50 -0.25 -0.08 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 -- 295.29571 375.40806 652.95055 X 1.00000 0.00000 0.00000 Y 0.00000 0.99992 -0.01270 Z 0.00000 0.01270 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29331 0.23072 0.13265 Rotational constants (GHZ): 6.11164 4.80741 2.76398 Zero-point vibrational energy 247987.3 (Joules/Mol) 59.27039 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 413.54 429.08 570.43 599.94 757.55 (Kelvin) 909.68 995.22 1140.60 1237.95 1284.28 1359.85 1391.07 1456.88 1495.45 1529.78 1576.00 1665.70 1704.74 1748.26 1998.28 2039.60 2099.10 2200.59 2252.02 3739.17 4587.76 4605.80 4610.64 4625.46 4627.54 Zero-point correction= 0.094453 (Hartree/Particle) Thermal correction to Energy= 0.099704 Thermal correction to Enthalpy= 0.100648 Thermal correction to Gibbs Free Energy= 0.066401 Sum of electronic and zero-point Energies= -218.563104 Sum of electronic and thermal Energies= -218.557854 Sum of electronic and thermal Enthalpies= -218.556910 Sum of electronic and thermal Free Energies= -218.591156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.565 20.198 72.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.785 Vibrational 60.788 14.237 7.352 Vibration 1 0.685 1.697 1.489 Vibration 2 0.691 1.677 1.427 Vibration 3 0.763 1.478 0.976 Vibration 4 0.780 1.433 0.902 Vibration 5 0.881 1.191 0.595 Q Log10(Q) Ln(Q) Total Bot 0.286752D-30 -30.542493 -70.326690 Total V=0 0.799744D+13 12.902951 29.710142 Vib (Bot) 0.111988D-42 -42.950827 -98.897934 Vib (Bot) 1 0.666265D+00 -0.176353 -0.406068 Vib (Bot) 2 0.638323D+00 -0.194959 -0.448910 Vib (Bot) 3 0.450714D+00 -0.346099 -0.796922 Vib (Bot) 4 0.422064D+00 -0.374622 -0.862598 Vib (Bot) 5 0.304727D+00 -0.516089 -1.188338 Vib (V=0) 0.312332D+01 0.494617 1.138897 Vib (V=0) 1 0.133301D+01 0.124834 0.287441 Vib (V=0) 2 0.131084D+01 0.117549 0.270666 Vib (V=0) 3 0.117316D+01 0.069357 0.159700 Vib (V=0) 4 0.115432D+01 0.062327 0.143514 Vib (V=0) 5 0.108554D+01 0.035646 0.082079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.963090D+05 4.983667 11.475317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000773 0.000000943 0.000003974 2 6 0.000001125 -0.000002027 -0.000003484 3 6 -0.000001185 0.000003577 0.000004578 4 6 -0.000005409 0.000001170 -0.000015128 5 6 0.000007470 0.000002451 -0.000015073 6 1 -0.000002497 -0.000001510 0.000001713 7 1 -0.000000197 -0.000002210 -0.000004105 8 1 0.000002537 -0.000001746 0.000001683 9 1 0.000000782 0.000004008 0.000005741 10 1 0.000001199 0.000003400 0.000004213 11 1 -0.000002018 0.000003710 0.000005565 12 5 -0.000002579 -0.000011765 0.000010322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015128 RMS 0.000005387 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 --- 0.00582 0.00859 0.01328 0.01963 0.02217 Eigenvalues --- 0.03633 0.04634 0.05564 0.05638 0.06304 Eigenvalues --- 0.06394 0.08530 0.10241 0.16290 0.16967 Eigenvalues --- 0.17280 0.19357 0.19710 0.27240 0.34024 Eigenvalues --- 0.35637 0.53450 0.53572 0.68108 0.83539 Eigenvalues --- 0.94208 0.97692 1.02498 1.15504 1.22986 Angle between quadratic step and forces= 59.72 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000012 -0.000031 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.40664 0.00000 0.00000 0.00002 0.00002 -2.40661 Y1 1.20874 0.00000 0.00000 -0.00003 -0.00004 1.20870 Z1 0.02881 0.00000 0.00000 0.00003 0.00000 0.02881 X2 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Y2 2.41974 0.00000 0.00000 -0.00001 -0.00002 2.41972 Z2 0.16334 0.00000 0.00000 -0.00004 -0.00007 0.16327 X3 2.40661 0.00000 0.00000 -0.00002 -0.00002 2.40659 Y3 1.20877 0.00000 0.00000 -0.00002 -0.00003 1.20874 Z3 0.02881 0.00000 0.00000 0.00004 0.00001 0.02882 X4 2.54542 -0.00001 0.00000 -0.00003 -0.00003 2.54539 Y4 -1.36560 0.00000 0.00000 -0.00001 -0.00002 -1.36562 Z4 -0.32515 -0.00002 0.00000 -0.00012 -0.00015 -0.32530 X5 -2.54539 0.00001 0.00000 0.00002 0.00002 -2.54537 Y5 -1.36563 0.00000 0.00000 -0.00002 -0.00003 -1.36566 Z5 -0.32517 -0.00002 0.00000 -0.00012 -0.00015 -0.32531 X6 -4.08684 0.00000 0.00000 -0.00002 -0.00002 -4.08687 Y6 2.38860 0.00000 0.00000 -0.00009 -0.00010 2.38850 Z6 0.04155 0.00000 0.00000 0.00020 0.00016 0.04171 X7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 Y7 4.47670 0.00000 0.00000 -0.00001 -0.00003 4.47668 Z7 0.23278 0.00000 0.00000 -0.00012 -0.00015 0.23263 X8 4.08679 0.00000 0.00000 0.00004 0.00004 4.08682 Y8 2.38867 0.00000 0.00000 -0.00009 -0.00011 2.38856 Z8 0.04154 0.00000 0.00000 0.00022 0.00019 0.04172 X9 4.36271 0.00000 0.00000 0.00004 0.00004 4.36275 Y9 -2.27696 0.00000 0.00000 0.00008 0.00007 -2.27689 Z9 -0.61608 0.00001 0.00000 0.00008 0.00005 -0.61603 X10 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 Y10 -4.04493 0.00000 0.00000 0.00028 0.00027 -4.04466 Z10 2.07713 0.00000 0.00000 0.00017 0.00014 2.07727 X11 -4.36265 0.00000 0.00000 -0.00007 -0.00007 -4.36272 Y11 -2.27703 0.00000 0.00000 0.00009 0.00008 -2.27696 Z11 -0.61610 0.00001 0.00000 0.00009 0.00006 -0.61605 X12 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 Y12 -2.65824 -0.00001 0.00000 -0.00002 -0.00003 -2.65827 Z12 0.28307 0.00001 0.00000 -0.00006 -0.00009 0.28298 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-4.511623D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\6-31G(d,p)\C5H6B1(1+)\SCAN-USER-1\22- Nov-2012\0\\# freq b3lyp/6-31g(d,p) geom=connectivity\\Title Card Requ ired\\1,1\C,-1.273537,0.63964,0.015248\C,-0.000013,1.280471,0.086437\C ,1.273523,0.639655,0.015244\C,1.346979,-0.722644,-0.172064\C,-1.346962 ,-0.722662,-0.17207\H,-2.162663,1.263995,0.021985\H,-0.000017,2.36897, 0.123182\H,2.162636,1.264029,0.02198\H,2.308646,-1.204915,-0.326015\H, -0.000009,-2.140483,1.099168\H,-2.308615,-1.204955,-0.326028\B,0.00001 5,-1.406681,0.149793\\Version=EM64L-G09RevC.01\State=1-A\HF=-218.65755 75\RMSD=2.948e-09\RMSF=5.387e-06\ZeroPoint=0.0944534\Thermal=0.0997038 \Dipole=-0.00001,-0.0458837,-0.0910868\DipoleDeriv=-0.3742485,-0.35442 44,0.0306316,-0.9208774,-0.3988431,-0.0055698,-0.1709543,-0.0785878,-0 .088615,1.1049972,0.0000037,0.0000038,0.0000038,0.4920426,0.0328875,0. 0000004,0.0402214,0.178194,-0.3742627,0.3544204,-0.0306352,0.9208699,- 0.3988193,-0.0055653,0.1709522,-0.0785846,-0.0886126,-0.0795323,-0.076 4848,-0.0241884,-0.5272325,0.2541427,-0.0745989,0.0680944,-0.1165323,- 0.0031506,-0.079551,0.0764797,0.0241899,0.5272371,0.2541801,-0.0745984 ,-0.0680915,-0.1165285,-0.0031442,0.0777573,-0.0040715,-0.0031173,0.00 77974,0.0732663,-0.0077891,0.0215944,0.0322216,0.1640795,0.1114511,-0. 0000005,0.,0.0000005,0.102678,-0.0040511,0.0000002,-0.0381142,0.103392 4,0.0777557,0.0040723,0.0031175,-0.007798,0.0732644,-0.0077886,-0.0215 957,0.0322221,0.1640787,0.1200676,0.0164573,0.0152469,-0.0206576,0.141 6579,0.0182746,-0.072888,0.0660042,0.1281038,0.0484679,0.0000093,-0.00 00036,0.0000016,-0.1414451,-0.0083784,0.0000025,-0.1888097,0.032133,0. 1200671,-0.0164577,-0.0152477,0.0206564,0.1416565,0.0182749,0.0728893, 0.0660035,0.1281047,0.2470306,-0.0000035,0.0000025,-0.0000011,0.406219 ,0.1189027,-0.0000037,0.3804842,0.2854362\Polar=72.5943548,0.000016,73 .639154,-0.000003,-0.6041223,27.5738763\PG=C01 [X(C5H6B1)]\NImag=0\\0. 65291024,-0.06597295,0.70277366,0.00750438,0.04900884,0.12623845,-0.26 655788,-0.02190167,0.00007765,0.61287969,-0.08505320,-0.15157880,-0.00 416021,0.00000383,0.69064707,-0.00739684,-0.00546759,-0.06498549,-0.00 000067,0.02862928,0.17435708,-0.03716694,-0.00253893,0.00300994,-0.266 55196,0.08504849,0.00739729,0.65289880,0.00253745,0.05452971,0.0059691 2,0.02189667,-0.15157596,-0.00546806,0.06597258,0.70278409,-0.00300996 ,0.00596899,0.00755098,-0.00007734,-0.00416040,-0.06498627,-0.00750585 ,0.04900708,0.12623832,-0.00044448,-0.00945062,0.00004181,0.00097138,0 .03411550,0.00745762,-0.10155460,0.01625670,0.01095481,0.60248643,-0.0 0528881,-0.01210143,0.00155164,0.03837709,-0.02393176,-0.00480261,-0.0 3042903,-0.40148526,-0.03894044,-0.07292823,0.61481831,-0.00292535,0.0 0751767,-0.00113432,-0.00644579,-0.00415952,-0.00208921,-0.00067916,-0 .05984018,-0.06637764,-0.07391158,0.04360378,0.14549847,-0.10155514,-0 .01624955,-0.01095438,0.00097329,-0.03411529,-0.00745748,-0.00044547,0 .00945152,-0.00004173,-0.03177819,0.00500929,0.00135938,0.60247983,0.0 3043676,-0.40147710,-0.03894178,-0.03837722,-0.02393348,-0.00480295,0. 00528877,-0.01210132,0.00155163,-0.00501045,0.01054355,0.00218066,0.07 293064,0.61481468,0.00068030,-0.05984197,-0.06637908,0.00644580,-0.004 15953,-0.00208923,0.00292512,0.00751773,-0.00113445,-0.00135944,0.0021 8057,0.01717618,0.07391181,0.04360845,0.14550110,-0.25030978,0.1343743 2,0.00174294,-0.01959313,0.01524390,-0.00006895,-0.00178132,-0.0029339 0,0.00005532,-0.00009315,-0.00064126,0.00065573,0.00786102,-0.00608834 ,-0.00155169,0.26288861,0.13766276,-0.15011543,-0.00198687,-0.01611565 ,0.01109640,-0.00008498,-0.00293253,-0.00049004,-0.00009382,-0.0006109 8,-0.00067705,0.00097344,0.02569795,-0.02017538,-0.00128988,-0.1412225 5,0.15915685,-0.00225340,-0.00168105,-0.04177598,-0.00294467,0.0020347 2,0.00259996,-0.00230567,-0.00213888,0.00449864,-0.00058472,-0.0018494 9,-0.00182024,0.00349724,0.00242652,0.00991787,-0.00014248,0.00407636, 0.02711603,0.00442202,-0.02707767,-0.00001048,-0.06221566,0.00000101,0 .00000007,0.00442158,0.02707793,0.00001057,-0.00493554,0.00347536,0.00 047341,-0.00493540,-0.00347551,-0.00047338,0.00071998,-0.00006338,0.00 017698,0.06250332,0.00263613,-0.00714806,-0.00077512,0.00000107,-0.343 79226,-0.00958310,-0.00263599,-0.00714790,-0.00077511,0.00248596,-0.00 077156,-0.00010987,-0.00248604,-0.00077170,-0.00010989,0.00009059,0.00 077111,-0.00004361,-0.00000115,0.35803979,0.00107658,0.00189814,0.0142 1273,0.00000012,-0.01025515,-0.05589200,-0.00107671,0.00189806,0.01421 258,-0.00350573,-0.00350499,0.00624202,0.00350596,-0.00350497,0.006242 29,-0.00029140,-0.00000653,-0.00253604,-0.00000013,0.01180243,0.025977 13,-0.00178151,0.00293387,-0.00005531,-0.01959335,-0.01524445,0.000068 98,-0.25030349,-0.13437607,-0.00174264,0.00786139,0.00608891,0.0015517 2,-0.00009316,0.00064133,-0.00065574,-0.00078342,-0.00077412,-0.000153 17,0.00071996,-0.00009059,0.00029140,0.26288239,0.00293254,-0.00048997 ,-0.00009384,0.01611524,0.01109631,-0.00008503,-0.13766453,-0.15012086 ,-0.00198667,-0.02569741,-0.02017580,-0.00128982,0.00061100,-0.0006770 7,0.00097338,0.00077409,0.00049066,-0.00006079,0.00006343,0.00077113,- 0.00000652,0.14122423,0.15916282,0.00230568,-0.00213905,0.00449843,0.0 0294493,0.00203476,0.00260000,0.00225359,-0.00168076,-0.04177615,-0.00 349713,0.00242673,0.00991812,0.00058457,-0.00184943,-0.00182032,0.0001 5317,-0.00006080,0.00069552,-0.00017699,-0.00004361,-0.00253593,0.0001 4211,0.00407612,0.02711606,0.00084971,0.00086714,0.00006129,-0.0003383 1,-0.00081519,0.00123982,0.00598139,-0.00424726,-0.00167231,-0.2910090 8,0.12075731,0.04340499,-0.00179597,-0.00270693,0.00108552,0.00002411, 0.00010173,-0.00022015,0.00011790,-0.00020220,0.00023086,0.00083633,0. 00001394,-0.00087424,0.29406854,0.00007640,0.00006805,0.00013467,-0.00 130970,-0.00545354,-0.00200308,0.03009631,-0.00960003,-0.00585870,0.10 670501,-0.10355713,-0.01483367,-0.00267811,-0.00225779,0.00050867,0.00 012298,0.00012114,-0.00003410,0.00120464,-0.00038608,0.00099722,-0.000 02717,0.00175485,0.00039959,-0.12294113,0.11062325,-0.00145030,-0.0052 4135,-0.00248337,0.00808846,-0.00354642,0.01016781,0.00376205,0.007856 98,0.01223245,0.02867799,-0.02143001,-0.04388770,-0.00300375,0.0030968 8,-0.00253567,-0.00023051,-0.00027921,-0.00010335,0.00073282,-0.000007 28,-0.00267100,-0.00098883,0.00115539,-0.00658220,-0.04321257,0.020870 50,0.02961704,0.00151576,0.00548763,0.00193108,-0.00714473,-0.00000003 ,-0.00000003,0.00151507,-0.00548708,-0.00193073,0.00054884,-0.00810074 ,0.01666204,0.00054906,0.00809975,-0.01666220,-0.00009986,0.00029373,0 .00142831,-0.00006999,-0.00000002,0.,-0.00009980,-0.00029381,-0.001428 33,0.00023258,0.00087673,-0.00180191,0.02738103,-0.00546091,-0.0027539 1,0.00092737,-0.00000020,0.00113423,0.00104231,0.00546106,-0.00275404, 0.00092733,-0.00018975,0.00618775,0.00670417,0.00018969,0.00618752,0.0 0670486,0.00029235,0.00053419,-0.00011372,0.,0.00016994,-0.00075206,-0 .00029235,0.00053418,-0.00011371,-0.00091181,-0.00039157,-0.00150288,0 .00000219,0.10023386,-0.00791678,-0.00330085,0.00031760,0.,-0.00042661 ,0.00075719,0.00791682,-0.00330069,0.00031750,0.00045819,0.01579597,-0 .00318904,-0.00045867,0.01579700,-0.00319010,0.00040185,0.00096316,0.0 0026029,0.,0.00035552,-0.00065053,-0.00040189,0.00096314,0.00026021,-0 .00026432,-0.00025255,-0.00044039,-0.00000227,-0.10947213,0.15116632,0 .00598212,0.00424771,0.00167253,-0.00033839,0.00081529,-0.00123981,0.0 0084973,-0.00086708,-0.00006127,-0.00179613,0.00270693,-0.00108552,-0. 29100599,-0.12076313,-0.04340706,0.00083630,-0.00001400,0.00087424,0.0 0011793,0.00020221,-0.00023089,0.00002411,-0.00010173,0.00022015,-0.00 035657,-0.00050982,0.00003455,0.00023264,0.00091186,0.00026435,0.29406 486,-0.03009585,-0.00960039,-0.00585894,0.00130981,-0.00545357,-0.0020 0320,-0.00007639,0.00006805,0.00013467,0.00267811,-0.00225773,0.000508 65,-0.10671093,-0.10356292,-0.01483572,0.00002717,0.00175485,0.0003996 5,-0.00120463,-0.00038608,0.00099727,-0.00012298,0.00012113,-0.0000340 9,0.00050980,0.00063678,-0.00055339,-0.00087678,-0.00039150,-0.0002525 9,0.12294681,0.11062925,-0.00376249,0.00785702,0.01223262,-0.00808845, -0.00354672,0.01016758,0.00145047,-0.00524137,-0.00248337,0.00300364,0 .00309694,-0.00253577,-0.02867917,-0.02143205,-0.04388801,0.00098882,0 .00115546,-0.00658206,-0.00073286,-0.00000728,-0.00267109,0.00023051,- 0.00027920,-0.00010326,-0.00003455,-0.00055337,0.00324779,0.00180186,- 0.00150309,-0.00044031,0.04321450,0.02087281,0.02961722,-0.00786412,-0 .00471928,-0.00502145,0.02750904,0.00000013,0.,-0.00786279,0.00471854, 0.00502114,-0.18025688,-0.05902683,0.02094013,-0.18025388,0.05902434,- 0.02093904,0.00033064,-0.00202296,0.00262750,-0.00086610,0.00000002,-0 .00000007,0.00033054,0.00202301,-0.00262752,-0.00861062,-0.01161615,0. 00939199,-0.02456060,-0.00000213,0.00000274,-0.00861062,0.01161585,-0. 00939226,0.39071540,0.01558966,-0.02210634,-0.00577489,0.00000072,-0.0 0825464,0.00462901,-0.01558983,-0.02210645,-0.00577456,-0.04835386,-0. 06659188,0.01874469,0.04834985,-0.06658898,0.01874333,-0.00003935,-0.0 0246730,-0.00301561,-0.00000001,0.00065167,0.00043710,0.00003938,-0.00 246737,-0.00301575,0.00957459,0.00844207,-0.00041920,-0.00000157,-0.10 869064,0.08313063,-0.00957505,0.00844215,-0.00041915,0.00000545,0.2817 3771,0.01714818,0.00542119,0.01170743,-0.00000003,0.00171579,-0.010607 43,-0.01714790,0.00542098,0.01170740,0.03226455,0.00187189,-0.05780088 ,-0.03226378,0.00187003,-0.05780060,-0.00171279,-0.00336633,0.00772935 ,0.,-0.00070306,0.00006983,0.00171286,-0.00336616,0.00772952,0.0002556 7,0.00062482,0.00343860,0.00000215,0.09715156,-0.14516874,-0.00025577, 0.00062487,0.00343865,-0.00000316,-0.10726559,0.22555688\\-0.00000077, -0.00000094,-0.00000397,-0.00000112,0.00000203,0.00000348,0.00000118,- 0.00000358,-0.00000458,0.00000541,-0.00000117,0.00001513,-0.00000747,- 0.00000245,0.00001507,0.00000250,0.00000151,-0.00000171,0.00000020,0.0 0000221,0.00000411,-0.00000254,0.00000175,-0.00000168,-0.00000078,-0.0 0000401,-0.00000574,-0.00000120,-0.00000340,-0.00000421,0.00000202,-0. 00000371,-0.00000557,0.00000258,0.00001176,-0.00001032\\\@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 5 minutes 4.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:49:50 2012.