Entering Gaussian System, Link 0=g03 Input=ts-freq.com Output=ts-freq.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-16173.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 16174. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.01 13-Oct-2005 8-Nov-2007 ****************************************** %chk=b3lyp-ts.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------- #N B3LYP/6-31G(d) freq guess=read geom=checkpoint ------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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; ----- C6H9F ----- Redundant internal coordinates taken from checkpoint file: b3lyp-ts.chk Charge = 0 Multiplicity = 1 C,0,-0.111282783,-0.026991781,0.0415887994 C,0,-0.0066658943,0.1017902834,1.4123285705 C,0,1.2355608362,0.1135878024,2.0727540693 C,0,2.4286431729,-0.0299508852,1.3791342932 C,0,2.1899812902,-1.9708527639,0.3985993635 C,0,1.1303455257,-1.9215812687,-0.483178599 H,0,0.2144803229,-2.4892812864,-0.3869445959 F,0,1.387716212,-1.5607800817,-1.773157063 H,0,2.0662551911,-2.5447735287,1.3083259448 H,0,3.1955501019,-1.9176395381,-0.0055489502 H,0,2.5438363531,0.3988208589,0.3887849236 H,0,3.3609838831,-0.1310721589,1.9301576019 H,0,1.2421172368,-0.0024186144,3.1553145997 H,0,-0.9046967353,-0.00802741,2.018901169 H,0,-1.0858530692,-0.1628661367,-0.4216285854 H,0,0.6521115878,0.3564980737,-0.624995064 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3807 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.3252 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.5204 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.8094 calculate D2E/DX2 analytically ! ! R5 R(1,15) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(1,16) 1.0836 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4069 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3875 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.8388 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.8881 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.1876 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.5418 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.4635 calculate D2E/DX2 analytically ! ! R16 R(4,11) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(4,12) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.3794 calculate D2E/DX2 analytically ! ! R19 R(5,9) 1.0827 calculate D2E/DX2 analytically ! ! R20 R(5,10) 1.0851 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.396 calculate D2E/DX2 analytically ! ! R22 R(5,12) 2.6649 calculate D2E/DX2 analytically ! ! R23 R(6,7) 1.0818 calculate D2E/DX2 analytically ! ! R24 R(6,8) 1.364 calculate D2E/DX2 analytically ! ! R25 R(6,15) 2.8299 calculate D2E/DX2 analytically ! ! R26 R(6,16) 2.3321 calculate D2E/DX2 analytically ! ! R27 R(8,16) 2.3527 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 120.1576 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 121.6222 calculate D2E/DX2 analytically ! ! A3 A(15,1,16) 114.4255 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.2552 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.7487 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 117.8647 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5802 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 118.1093 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 118.741 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 120.435 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.5659 calculate D2E/DX2 analytically ! ! A12 A(11,4,12) 114.0802 calculate D2E/DX2 analytically ! ! A13 A(6,5,9) 117.921 calculate D2E/DX2 analytically ! ! A14 A(6,5,10) 118.1679 calculate D2E/DX2 analytically ! ! A15 A(9,5,10) 116.414 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 125.0803 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 117.9731 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 112.4998 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 171.9787 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 4.4035 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -31.1847 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 161.2401 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -1.2455 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -166.7759 calculate D2E/DX2 analytically ! ! D7 D(14,2,3,4) 166.4341 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,13) 0.9038 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,11) 35.6862 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) -172.9883 calculate D2E/DX2 analytically ! ! D11 D(13,3,4,11) -158.8719 calculate D2E/DX2 analytically ! ! D12 D(13,3,4,12) -7.5465 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) -6.2719 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) -160.7581 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) 142.473 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -12.0132 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111283 -0.026992 0.041589 2 6 0 -0.006666 0.101790 1.412329 3 6 0 1.235561 0.113588 2.072754 4 6 0 2.428643 -0.029951 1.379134 5 6 0 2.189981 -1.970853 0.398599 6 6 0 1.130346 -1.921581 -0.483179 7 1 0 0.214480 -2.489281 -0.386945 8 9 0 1.387716 -1.560780 -1.773157 9 1 0 2.066255 -2.544774 1.308326 10 1 0 3.195550 -1.917640 -0.005549 11 1 0 2.543836 0.398821 0.388785 12 1 0 3.360984 -0.131072 1.930158 13 1 0 1.242117 -0.002419 3.155315 14 1 0 -0.904697 -0.008027 2.018901 15 1 0 -1.085853 -0.162866 -0.421629 16 1 0 0.652112 0.356498 -0.624995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380745 0.000000 3 C 2.441185 1.406922 0.000000 4 C 2.870585 2.439096 1.387500 0.000000 5 C 3.033458 3.185711 2.838768 2.187580 0.000000 6 C 2.325186 2.996627 3.268910 2.955005 1.379416 7 H 2.520443 3.162268 3.723929 3.750981 2.188253 8 F 2.809414 3.854317 4.197343 3.655668 2.351237 9 H 3.561674 3.363349 2.888129 2.541785 1.082726 10 H 3.809451 4.042606 3.505251 2.463506 1.085051 11 H 2.711369 2.764223 2.151440 1.085314 2.395968 12 H 3.954006 3.415177 2.144205 1.087709 2.664903 13 H 3.395230 2.146700 1.088778 2.136216 3.517479 14 H 2.130641 1.089243 2.144386 3.394251 4.006881 15 H 1.087575 2.144315 3.418674 3.951215 3.830493 16 H 1.083591 2.156282 2.770788 2.705909 2.971422 6 7 8 9 10 6 C 0.000000 7 H 1.081829 0.000000 8 F 1.363987 2.039652 0.000000 9 H 2.115132 2.511193 3.305177 0.000000 10 H 2.119721 3.059251 2.553439 1.842518 0.000000 11 H 2.853514 3.790619 3.138573 3.120639 2.438487 12 H 3.742441 4.564055 4.433102 2.808728 2.639347 13 H 4.115132 4.448384 5.171027 3.248713 4.180315 14 H 3.750132 3.632805 4.695307 3.970712 4.955506 15 H 2.829912 2.665385 3.146321 4.313005 4.645725 16 H 2.332052 2.889057 2.352732 3.762301 3.467635 11 12 13 14 15 11 H 0.000000 12 H 1.823279 0.000000 13 H 3.083691 2.450950 0.000000 14 H 3.836038 4.268378 2.429049 0.000000 15 H 3.761238 5.030534 4.270798 2.452137 0.000000 16 H 2.146663 3.755598 3.842872 3.089776 1.825272 16 16 H 0.000000 Stoichiometry C6H9F Framework group C1[X(C6H9F)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272549 1.514271 -0.251468 2 6 0 1.479210 1.048731 0.231956 3 6 0 1.904108 -0.278390 0.037949 4 6 0 1.116127 -1.202996 -0.632385 5 6 0 -0.716558 -1.235708 0.561642 6 6 0 -1.314291 0.007168 0.534071 7 1 0 -1.437165 0.657122 1.390118 8 9 0 -2.231152 0.254578 -0.445019 9 1 0 -0.246864 -1.552035 1.484475 10 1 0 -1.136367 -2.019868 -0.059801 11 1 0 0.502248 -0.895467 -1.472912 12 1 0 1.422703 -2.246100 -0.664890 13 1 0 2.749089 -0.637258 0.623320 14 1 0 2.026809 1.658930 0.949062 15 1 0 -0.082382 2.503887 0.026925 16 1 0 -0.164566 1.121134 -1.161712 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9237561 2.0146000 1.5480062 Standard basis: 6-31G(d) (6D, 7F) There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.5108487643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Initial guess read from the checkpoint file: b3lyp-ts.chk 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -333.773463107 A.U. after 1 cycles Convg = 0.4339D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 267 with in-core refinement. Isotropic polarizability for W= 0.000000 69.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.68793 -10.26338 -10.19273 -10.19004 -10.18359 Alpha occ. eigenvalues -- -10.18072 -10.17925 -1.19617 -0.80539 -0.75147 Alpha occ. eigenvalues -- -0.71434 -0.62235 -0.59717 -0.52317 -0.50896 Alpha occ. eigenvalues -- -0.48982 -0.46248 -0.44621 -0.42650 -0.40193 Alpha occ. eigenvalues -- -0.39466 -0.36021 -0.35451 -0.35180 -0.33177 Alpha occ. eigenvalues -- -0.23531 -0.21072 Alpha virt. eigenvalues -- -0.01448 0.01254 0.09758 0.10734 0.11657 Alpha virt. eigenvalues -- 0.13575 0.14566 0.15015 0.17328 0.19793 Alpha virt. eigenvalues -- 0.20273 0.23449 0.24159 0.28877 0.32452 Alpha virt. eigenvalues -- 0.35992 0.42433 0.46961 0.50886 0.52402 Alpha virt. eigenvalues -- 0.54784 0.56198 0.59277 0.60562 0.62422 Alpha virt. eigenvalues -- 0.63526 0.64150 0.66192 0.67785 0.71907 Alpha virt. eigenvalues -- 0.74315 0.81304 0.84273 0.84917 0.85983 Alpha virt. eigenvalues -- 0.87054 0.87982 0.88981 0.92635 0.95156 Alpha virt. eigenvalues -- 0.95982 0.97698 1.03277 1.05648 1.07122 Alpha virt. eigenvalues -- 1.11085 1.18399 1.21053 1.26062 1.31964 Alpha virt. eigenvalues -- 1.34427 1.36157 1.44238 1.46411 1.48586 Alpha virt. eigenvalues -- 1.54496 1.59011 1.68259 1.71533 1.77505 Alpha virt. eigenvalues -- 1.79489 1.81970 1.85886 1.89942 1.92042 Alpha virt. eigenvalues -- 1.94218 1.97499 1.98160 2.02586 2.04490 Alpha virt. eigenvalues -- 2.10904 2.15203 2.17479 2.19300 2.23694 Alpha virt. eigenvalues -- 2.26278 2.28195 2.30285 2.41663 2.50087 Alpha virt. eigenvalues -- 2.53183 2.57202 2.60307 2.60704 2.68324 Alpha virt. eigenvalues -- 2.81851 2.86453 3.04456 3.08637 4.11286 Alpha virt. eigenvalues -- 4.22571 4.25252 4.28150 4.40588 4.49139 Alpha virt. eigenvalues -- 4.54466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177946 0.536065 -0.050378 -0.031519 -0.007226 0.108856 2 C 0.536065 4.807689 0.548304 -0.042914 -0.022052 -0.015193 3 C -0.050378 0.548304 4.811770 0.556080 -0.019653 -0.018330 4 C -0.031519 -0.042914 0.556080 5.107289 0.097549 -0.017792 5 C -0.007226 -0.022052 -0.019653 0.097549 5.230688 0.515975 6 C 0.108856 -0.015193 -0.018330 -0.017792 0.515975 4.683886 7 H -0.011086 -0.002666 0.000846 0.001104 -0.070030 0.375486 8 F -0.015132 0.000678 0.000252 -0.000312 -0.039737 0.259927 9 H 0.000928 0.000465 -0.002644 -0.010549 0.355415 -0.017773 10 H 0.001121 0.000625 -0.000125 -0.012270 0.362364 -0.028782 11 H 0.003216 -0.012222 -0.029476 0.372062 -0.019592 -0.008141 12 H 0.000535 0.005360 -0.027126 0.361209 -0.005194 0.001095 13 H 0.006469 -0.044225 0.370025 -0.059307 0.000567 -0.000050 14 H -0.055459 0.367558 -0.046585 0.006684 -0.000099 0.000418 15 H 0.362210 -0.026644 0.005291 0.000351 0.001089 -0.003759 16 H 0.354452 -0.025353 -0.011806 0.006787 -0.010307 -0.019135 7 8 9 10 11 12 1 C -0.011086 -0.015132 0.000928 0.001121 0.003216 0.000535 2 C -0.002666 0.000678 0.000465 0.000625 -0.012222 0.005360 3 C 0.000846 0.000252 -0.002644 -0.000125 -0.029476 -0.027126 4 C 0.001104 -0.000312 -0.010549 -0.012270 0.372062 0.361209 5 C -0.070030 -0.039737 0.355415 0.362364 -0.019592 -0.005194 6 C 0.375486 0.259927 -0.017773 -0.028782 -0.008141 0.001095 7 H 0.582742 -0.035422 -0.000549 0.004187 0.000145 -0.000037 8 F -0.035422 9.109141 0.002022 -0.001280 0.001552 -0.000011 9 H -0.000549 0.002022 0.541201 -0.031853 0.001535 -0.000803 10 H 0.004187 -0.001280 -0.031853 0.537300 -0.002962 0.000272 11 H 0.000145 0.001552 0.001535 -0.002962 0.557469 -0.042227 12 H -0.000037 -0.000011 -0.000803 0.000272 -0.042227 0.570671 13 H 0.000006 0.000000 0.000606 -0.000061 0.005245 -0.007135 14 H 0.000036 -0.000009 0.000002 0.000006 -0.000027 -0.000158 15 H -0.000790 0.000406 -0.000035 -0.000025 -0.000099 -0.000007 16 H 0.001322 0.009719 0.000091 0.000171 0.007412 -0.000156 13 14 15 16 1 C 0.006469 -0.055459 0.362210 0.354452 2 C -0.044225 0.367558 -0.026644 -0.025353 3 C 0.370025 -0.046585 0.005291 -0.011806 4 C -0.059307 0.006684 0.000351 0.006787 5 C 0.000567 -0.000099 0.001089 -0.010307 6 C -0.000050 0.000418 -0.003759 -0.019135 7 H 0.000006 0.000036 -0.000790 0.001322 8 F 0.000000 -0.000009 0.000406 0.009719 9 H 0.000606 0.000002 -0.000035 0.000091 10 H -0.000061 0.000006 -0.000025 0.000171 11 H 0.005245 -0.000027 -0.000099 0.007412 12 H -0.007135 -0.000158 -0.000007 -0.000156 13 H 0.613698 -0.007789 -0.000160 0.000022 14 H -0.007789 0.614738 -0.006960 0.004870 15 H -0.000160 -0.006960 0.566966 -0.040070 16 H 0.000022 0.004870 -0.040070 0.551242 Mulliken atomic charges: 1 1 C -0.380999 2 C -0.075476 3 C -0.086446 4 C -0.334451 5 C -0.369758 6 C 0.183313 7 H 0.154706 8 F -0.291798 9 H 0.161940 10 H 0.171312 11 H 0.166111 12 H 0.143710 13 H 0.122088 14 H 0.122775 15 H 0.142236 16 H 0.170737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068025 2 C 0.047298 3 C 0.035642 4 C -0.024630 5 C -0.036506 6 C 0.338018 7 H 0.000000 8 F -0.291798 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.003681 2 C -0.003403 3 C -0.109623 4 C 0.101953 5 C -0.103854 6 C 0.515628 7 H 0.000142 8 F -0.487411 9 H 0.007478 10 H 0.048440 11 H -0.004064 12 H 0.003408 13 H 0.007563 14 H 0.003681 15 H 0.004212 16 H 0.012168 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020061 2 C 0.000278 3 C -0.102060 4 C 0.101297 5 C -0.047935 6 C 0.515770 7 H 0.000000 8 F -0.487411 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 804.5763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5102 Y= -0.5933 Z= 1.0670 Tot= 1.3232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6908 YY= -39.3503 ZZ= -41.1450 XY= -0.7609 XZ= 0.6144 YZ= 1.5454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6288 YY= 2.7117 ZZ= 0.9170 XY= -0.7609 XZ= 0.6144 YZ= 1.5454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3164 YYY= -0.3931 ZZZ= -2.1121 XYY= -6.4858 XXY= -1.3411 XXZ= 6.5143 XZZ= -7.8986 YZZ= 0.4230 YYZ= 0.3600 XYZ= -0.3364 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -565.5243 YYYY= -326.2913 ZZZZ= -117.5421 XXXY= -7.7365 XXXZ= 18.6669 YYYX= -9.7718 YYYZ= 6.8874 ZZZX= 10.6645 ZZZY= -0.4422 XXYY= -145.5732 XXZZ= -113.0826 YYZZ= -77.0291 XXYZ= 5.4616 YYXZ= 6.8273 ZZXY= -3.4146 N-N= 2.935108487643D+02 E-N=-1.366327682510D+03 KE= 3.307953114660D+02 Exact polarizability: 81.661 -0.555 79.728 1.479 3.414 48.543 Approx polarizability: 144.969 -2.274 135.407 1.825 5.615 71.926 Full mass-weighted force constant matrix: Low frequencies --- -574.5611 -18.2020 -9.3769 -0.0007 -0.0004 0.0008 Low frequencies --- 5.3167 87.2196 181.0885 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.8283320 3.2695622 3.3447339 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 -- -574.5603 87.1698 181.0860 Red. masses -- 6.7544 3.6982 4.9876 Frc consts -- 1.3137 0.0166 0.0964 IR Inten -- 1.3202 1.0754 1.3256 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.20 -0.10 -0.08 -0.13 -0.14 0.25 0.22 -0.14 2 6 -0.02 0.06 -0.01 -0.06 0.01 -0.02 0.12 0.05 -0.02 3 6 0.02 -0.06 -0.03 0.05 0.03 0.10 -0.05 -0.02 0.12 4 6 0.32 0.02 -0.18 0.21 -0.05 0.05 -0.17 0.05 0.14 5 6 -0.31 -0.03 0.20 -0.06 -0.06 -0.17 0.10 -0.06 -0.21 6 6 -0.26 -0.23 0.13 0.05 -0.01 -0.01 -0.06 -0.12 -0.02 7 1 0.23 0.23 -0.16 0.17 -0.12 0.10 0.10 -0.11 -0.01 8 9 0.00 0.02 -0.01 -0.08 0.17 0.15 -0.15 -0.09 0.10 9 1 0.06 0.04 0.02 -0.10 -0.25 -0.21 0.02 -0.15 -0.20 10 1 0.21 -0.04 -0.12 -0.08 0.07 -0.33 0.02 -0.02 -0.21 11 1 -0.13 -0.01 0.15 0.28 -0.14 -0.04 0.08 0.11 -0.03 12 1 0.19 -0.02 -0.11 0.26 -0.04 0.16 -0.25 0.02 0.16 13 1 -0.07 -0.03 0.11 0.01 0.13 0.22 -0.16 -0.11 0.23 14 1 -0.04 -0.03 0.08 -0.18 0.11 -0.02 0.19 0.05 -0.06 15 1 0.18 0.17 -0.08 -0.18 -0.14 -0.26 0.37 0.29 -0.22 16 1 -0.16 -0.12 0.23 0.04 -0.24 -0.15 0.11 0.12 -0.03 4 5 6 A A A Frequencies -- 231.8124 283.8763 373.1881 Red. masses -- 4.6655 3.2636 2.5344 Frc consts -- 0.1477 0.1550 0.2080 IR Inten -- 2.0606 0.3132 0.0251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 -0.01 -0.01 -0.03 0.20 -0.04 0.21 0.06 2 6 -0.03 0.10 -0.13 0.16 0.04 -0.12 -0.11 -0.03 -0.03 3 6 -0.09 0.06 -0.03 0.17 0.05 -0.11 -0.09 -0.03 -0.03 4 6 -0.14 -0.02 0.14 0.06 -0.07 0.15 0.09 -0.21 0.00 5 6 -0.07 -0.21 -0.02 -0.07 0.01 -0.05 0.06 0.03 -0.03 6 6 0.03 -0.16 0.11 -0.13 -0.01 -0.03 0.07 0.03 -0.05 7 1 0.02 -0.24 0.17 -0.21 -0.07 0.01 0.11 0.04 -0.05 8 9 0.28 0.12 -0.04 -0.12 0.01 -0.04 0.00 0.00 0.02 9 1 -0.27 -0.44 0.00 -0.18 -0.01 0.00 0.10 0.07 -0.04 10 1 -0.05 -0.05 -0.24 -0.01 0.02 -0.11 0.02 0.00 0.04 11 1 -0.14 -0.10 0.11 0.04 -0.19 0.12 0.13 -0.44 -0.11 12 1 -0.10 -0.01 0.21 0.08 -0.07 0.28 0.19 -0.19 0.29 13 1 -0.04 0.12 -0.06 0.32 0.15 -0.27 -0.14 0.07 0.10 14 1 0.09 0.16 -0.27 0.32 0.11 -0.30 -0.09 -0.16 0.07 15 1 -0.05 0.10 0.00 0.04 -0.04 0.30 0.08 0.18 0.33 16 1 -0.24 -0.01 0.12 -0.14 0.04 0.23 -0.16 0.45 0.00 7 8 9 A A A Frequencies -- 438.1335 463.0590 523.7141 Red. masses -- 2.9483 2.3265 2.6202 Frc consts -- 0.3334 0.2939 0.4234 IR Inten -- 5.2095 0.2777 3.0141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.01 0.06 0.02 -0.07 0.04 0.01 -0.08 2 6 -0.03 -0.04 -0.04 -0.05 -0.01 0.13 -0.08 -0.05 0.12 3 6 -0.02 -0.05 0.04 0.06 0.06 -0.13 0.07 0.03 -0.13 4 6 0.00 -0.02 -0.02 -0.06 -0.02 0.09 -0.02 -0.05 0.05 5 6 0.25 0.09 -0.02 0.04 -0.10 0.06 0.03 0.13 -0.09 6 6 -0.20 -0.13 0.07 0.00 -0.10 -0.10 -0.11 0.05 0.17 7 1 -0.26 -0.19 0.11 0.16 -0.07 -0.11 -0.28 0.02 0.18 8 9 0.00 0.13 -0.04 -0.05 0.10 0.00 0.06 -0.07 0.00 9 1 0.28 0.36 0.07 0.04 0.19 0.16 -0.12 -0.24 -0.15 10 1 0.52 -0.16 0.11 0.12 -0.32 0.29 -0.03 0.38 -0.37 11 1 0.14 0.01 -0.12 -0.23 -0.14 0.17 -0.07 -0.19 0.04 12 1 -0.08 -0.04 0.05 0.10 0.03 0.01 0.03 -0.04 0.15 13 1 -0.11 -0.06 0.15 0.21 0.09 -0.33 0.17 0.06 -0.26 14 1 0.01 0.02 -0.12 -0.18 -0.12 0.32 -0.19 -0.14 0.28 15 1 0.02 0.00 -0.09 -0.13 -0.07 0.02 -0.01 0.02 -0.17 16 1 -0.21 -0.20 0.16 0.29 0.07 -0.20 0.15 -0.08 -0.09 10 11 12 A A A Frequencies -- 596.4390 702.6693 738.3291 Red. masses -- 2.0217 1.2042 1.2255 Frc consts -- 0.4237 0.3503 0.3936 IR Inten -- 0.0437 23.5486 18.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.06 -0.01 0.03 0.02 -0.01 -0.02 0.02 2 6 -0.10 -0.14 -0.09 -0.06 -0.03 0.07 -0.04 -0.01 0.02 3 6 0.16 -0.07 0.06 -0.04 -0.02 0.04 0.05 0.00 -0.04 4 6 0.02 0.07 0.07 0.02 -0.04 0.01 -0.03 0.03 0.04 5 6 0.00 0.00 0.01 0.02 0.00 -0.02 -0.01 0.03 -0.07 6 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.02 -0.03 0.00 7 1 -0.02 -0.02 0.01 0.08 0.05 -0.04 0.53 0.42 -0.28 8 9 0.00 0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 9 1 -0.08 -0.05 0.04 0.02 0.01 -0.02 0.31 0.14 -0.20 10 1 0.05 0.03 -0.06 -0.05 0.00 0.03 -0.19 -0.02 0.12 11 1 -0.04 0.45 0.26 -0.14 0.03 0.15 0.03 0.01 -0.01 12 1 -0.19 0.02 -0.30 0.21 0.03 -0.29 -0.23 -0.03 0.22 13 1 0.24 0.05 0.02 0.31 0.10 -0.38 -0.03 -0.02 0.08 14 1 -0.23 -0.08 -0.03 0.25 0.18 -0.35 -0.04 0.03 -0.02 15 1 0.20 0.06 0.27 0.22 0.23 -0.37 -0.07 -0.05 0.04 16 1 -0.26 0.42 -0.12 -0.13 -0.21 0.19 -0.20 -0.19 0.20 13 14 15 A A A Frequencies -- 798.7691 830.6209 896.0880 Red. masses -- 1.3479 1.2999 1.3313 Frc consts -- 0.5067 0.5284 0.6298 IR Inten -- 1.4644 10.2126 3.6491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 2 6 0.04 0.05 -0.05 -0.04 -0.01 0.02 0.00 -0.01 0.01 3 6 -0.10 -0.03 0.06 0.01 -0.01 -0.05 0.02 0.02 -0.02 4 6 0.00 -0.04 0.03 0.00 0.03 0.00 -0.01 -0.01 -0.01 5 6 0.04 0.06 -0.02 0.02 0.01 0.07 0.12 -0.03 0.05 6 6 -0.01 -0.02 0.01 0.08 0.00 -0.07 -0.02 -0.03 0.04 7 1 0.23 0.20 -0.13 0.11 0.02 -0.08 0.19 0.30 -0.19 8 9 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 0.03 -0.04 9 1 0.04 -0.08 -0.07 -0.18 -0.20 0.10 -0.46 -0.40 0.23 10 1 0.21 0.15 -0.24 0.56 0.18 -0.49 -0.37 0.20 0.07 11 1 -0.33 0.04 0.31 -0.13 -0.02 0.09 0.19 0.01 -0.16 12 1 0.17 0.02 -0.28 -0.26 -0.05 0.22 0.22 0.06 -0.19 13 1 0.11 0.03 -0.20 -0.14 -0.07 0.12 -0.11 -0.01 0.15 14 1 -0.06 -0.04 0.10 0.02 0.00 -0.03 -0.01 0.00 0.01 15 1 -0.35 -0.27 0.36 0.05 0.06 -0.14 0.00 -0.02 0.04 16 1 0.03 0.03 -0.04 -0.12 -0.19 0.17 -0.10 -0.05 0.08 16 17 18 A A A Frequencies -- 947.6702 961.9673 967.5471 Red. masses -- 1.4241 1.5840 1.3031 Frc consts -- 0.7536 0.8636 0.7187 IR Inten -- 24.1901 33.4101 2.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.03 -0.04 0.04 0.02 0.05 0.06 -0.09 2 6 -0.01 -0.07 0.00 0.02 0.04 -0.01 -0.03 -0.01 0.08 3 6 -0.07 0.04 0.04 0.03 -0.02 0.01 0.02 -0.03 0.02 4 6 -0.01 0.10 -0.02 0.01 -0.04 0.00 -0.01 0.00 -0.04 5 6 0.00 -0.03 0.04 0.04 -0.07 0.07 0.00 -0.01 0.02 6 6 -0.01 -0.01 0.03 0.05 0.02 0.08 0.03 0.01 0.00 7 1 0.07 0.13 -0.06 -0.12 0.04 0.04 -0.15 -0.12 0.09 8 9 -0.02 0.01 -0.03 -0.07 0.04 -0.08 -0.01 0.00 -0.01 9 1 0.22 -0.17 -0.12 0.65 -0.36 -0.35 -0.01 -0.03 0.02 10 1 0.08 0.06 -0.12 -0.18 0.12 -0.04 -0.03 0.01 0.02 11 1 0.05 -0.26 -0.19 -0.06 0.10 0.11 0.20 0.02 -0.19 12 1 0.18 0.14 0.41 -0.26 -0.12 -0.02 -0.21 -0.07 0.15 13 1 0.15 0.00 -0.31 0.04 0.03 0.02 0.16 -0.01 -0.16 14 1 0.00 0.08 -0.13 -0.01 -0.05 0.09 0.22 0.22 -0.31 15 1 0.41 -0.02 0.23 -0.10 0.08 -0.19 -0.50 -0.27 0.39 16 1 -0.08 0.32 -0.15 0.17 -0.02 -0.06 -0.19 -0.12 0.12 19 20 21 A A A Frequencies -- 987.0859 1014.3844 1030.7574 Red. masses -- 1.3035 1.1698 1.1695 Frc consts -- 0.7483 0.7092 0.7321 IR Inten -- 9.2121 16.1460 6.1657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.03 -0.03 -0.01 0.01 0.01 -0.03 -0.01 2 6 0.02 0.04 -0.01 -0.03 -0.02 0.05 -0.02 0.00 0.04 3 6 0.00 -0.04 0.07 0.03 0.01 -0.05 0.00 0.02 -0.01 4 6 0.03 -0.01 -0.07 -0.02 -0.03 0.03 0.07 0.02 -0.05 5 6 0.03 0.01 0.00 -0.02 0.00 0.02 0.05 0.01 -0.04 6 6 -0.05 -0.04 -0.02 -0.05 -0.01 0.00 0.01 -0.02 0.01 7 1 0.17 0.14 -0.13 0.11 0.14 -0.09 -0.07 -0.09 0.05 8 9 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 9 1 -0.30 -0.04 0.16 0.13 -0.02 -0.07 -0.13 -0.01 0.05 10 1 -0.02 0.04 0.00 0.19 0.01 -0.14 -0.31 0.03 0.16 11 1 0.09 0.05 -0.09 0.11 0.09 -0.03 -0.59 -0.13 0.40 12 1 -0.47 -0.16 0.26 0.11 0.01 -0.22 -0.21 -0.06 0.18 13 1 0.30 0.05 -0.31 -0.20 -0.01 0.27 -0.19 -0.10 0.19 14 1 0.04 -0.01 0.02 0.35 0.20 -0.42 0.10 0.19 -0.21 15 1 -0.08 0.08 -0.18 -0.06 -0.03 0.05 0.10 -0.04 0.11 16 1 0.38 0.15 -0.25 0.39 0.26 -0.32 -0.01 0.13 -0.08 22 23 24 A A A Frequencies -- 1105.7683 1115.7597 1173.3962 Red. masses -- 1.7051 1.5174 2.1409 Frc consts -- 1.2284 1.1130 1.7368 IR Inten -- 1.1497 1.8678 67.5272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.05 0.09 -0.08 0.00 -0.02 0.01 -0.01 2 6 0.05 0.15 0.09 -0.03 0.00 0.01 0.01 -0.01 0.01 3 6 0.07 -0.02 0.01 -0.10 0.10 -0.04 0.00 0.00 0.00 4 6 -0.06 -0.12 -0.04 0.04 -0.08 0.01 0.01 0.00 -0.01 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.10 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.08 0.08 0.23 7 1 0.05 0.05 -0.02 -0.01 -0.02 0.01 0.48 0.11 0.27 8 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.10 9 1 0.01 0.02 0.00 -0.02 0.02 0.02 -0.29 0.27 0.17 10 1 0.14 -0.03 -0.06 -0.01 0.00 0.01 0.41 -0.44 0.10 11 1 0.04 -0.06 -0.10 0.22 0.39 0.04 -0.04 0.00 0.02 12 1 -0.11 -0.14 -0.21 -0.44 -0.20 -0.15 -0.03 -0.01 0.04 13 1 0.03 -0.25 -0.05 0.03 0.60 0.06 -0.01 0.01 0.02 14 1 -0.37 0.53 0.10 0.02 -0.05 0.01 0.08 -0.06 -0.01 15 1 0.34 0.06 0.08 0.30 -0.07 0.18 -0.04 0.01 -0.03 16 1 -0.36 0.24 -0.02 -0.06 0.02 0.04 0.05 0.05 -0.06 25 26 27 A A A Frequencies -- 1263.1850 1275.7990 1315.1082 Red. masses -- 1.4785 1.4829 1.3959 Frc consts -- 1.3899 1.4221 1.4224 IR Inten -- 14.0932 0.4609 3.1463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.08 -0.01 -0.08 -0.07 -0.01 -0.05 2 6 0.03 -0.03 0.01 0.07 0.03 0.07 0.07 -0.01 0.05 3 6 0.03 0.04 0.04 -0.07 0.00 -0.06 0.06 0.03 0.05 4 6 -0.02 -0.01 -0.06 0.08 0.01 0.07 -0.06 -0.02 -0.05 5 6 0.02 -0.10 -0.03 0.01 -0.02 -0.01 -0.02 0.05 0.03 6 6 -0.06 0.11 -0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.02 7 1 -0.41 0.47 -0.32 -0.08 0.08 -0.07 0.32 -0.24 0.17 8 9 0.03 0.00 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 9 1 -0.01 -0.19 -0.03 0.00 -0.01 0.00 0.06 0.07 -0.01 10 1 0.27 -0.32 0.06 -0.01 -0.03 0.02 -0.07 0.19 -0.10 11 1 -0.22 -0.19 0.03 0.16 0.32 0.13 -0.15 -0.26 -0.08 12 1 -0.05 -0.03 -0.02 -0.05 -0.02 0.06 0.02 0.00 -0.07 13 1 0.05 0.26 0.16 -0.14 -0.44 -0.22 0.12 0.42 0.22 14 1 0.11 -0.14 0.05 0.43 -0.38 0.14 0.37 -0.35 0.12 15 1 -0.06 0.00 -0.01 0.00 0.03 -0.07 -0.03 0.03 -0.08 16 1 -0.15 -0.04 0.07 -0.36 0.20 -0.05 -0.27 0.14 -0.02 28 29 30 A A A Frequencies -- 1422.2553 1454.8520 1510.1162 Red. masses -- 1.3195 1.2162 1.7597 Frc consts -- 1.5726 1.5167 2.3643 IR Inten -- 19.6588 0.9125 19.9200 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.02 -0.03 2 6 0.00 -0.02 -0.01 -0.07 0.04 -0.03 -0.07 0.15 0.02 3 6 -0.01 0.02 0.00 0.04 0.07 0.05 0.03 -0.16 -0.03 4 6 0.02 0.00 0.00 0.01 0.00 0.02 -0.04 0.01 -0.02 5 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.01 0.08 -0.02 6 6 -0.11 0.09 -0.07 0.01 0.00 0.00 0.05 -0.04 0.01 7 1 0.44 -0.30 0.32 -0.02 0.01 -0.01 -0.15 0.02 -0.08 8 9 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 -0.59 -0.17 0.01 0.06 0.01 -0.09 -0.29 -0.11 10 1 0.14 -0.28 0.30 -0.01 0.03 -0.04 0.10 -0.20 0.25 11 1 0.00 0.02 0.03 0.00 -0.36 -0.13 0.00 0.22 0.04 12 1 -0.05 -0.02 -0.02 -0.26 -0.08 -0.35 0.29 0.10 0.28 13 1 -0.04 -0.11 -0.04 -0.03 -0.35 -0.11 0.11 0.26 0.13 14 1 -0.04 0.02 -0.01 0.23 -0.29 0.01 0.25 -0.18 0.06 15 1 0.00 -0.01 0.03 0.31 0.00 0.34 0.34 0.01 0.29 16 1 0.00 -0.07 0.04 0.23 -0.33 0.03 0.15 -0.20 -0.03 31 32 33 A A A Frequencies -- 1545.6720 1608.2588 1617.4097 Red. masses -- 1.5332 2.6372 2.5766 Frc consts -- 2.1582 4.0189 3.9714 IR Inten -- 17.1531 16.8552 5.1215 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 -0.01 0.02 0.00 0.18 -0.10 0.08 2 6 -0.01 -0.01 -0.01 0.01 -0.09 -0.03 -0.21 0.15 -0.06 3 6 -0.01 0.00 0.00 0.07 0.23 0.10 0.07 0.00 0.05 4 6 0.02 0.04 0.05 -0.09 -0.15 -0.10 -0.05 -0.04 -0.04 5 6 -0.05 0.13 -0.02 -0.06 0.11 0.00 0.03 -0.06 0.00 6 6 0.09 -0.10 0.03 0.07 -0.10 0.02 -0.04 0.07 -0.02 7 1 -0.21 0.06 -0.16 -0.11 0.05 -0.15 0.05 -0.04 0.10 8 9 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 9 1 -0.10 -0.33 -0.16 -0.03 -0.16 -0.12 0.03 0.09 0.06 10 1 0.14 -0.22 0.31 0.13 -0.09 0.14 -0.06 0.05 -0.09 11 1 0.06 -0.37 -0.14 -0.07 0.57 0.15 -0.02 0.11 -0.01 12 1 -0.22 -0.03 -0.32 0.28 -0.07 0.36 0.13 0.00 0.13 13 1 0.00 -0.01 -0.03 -0.05 -0.37 -0.09 0.05 -0.23 -0.04 14 1 0.00 0.00 -0.03 -0.02 -0.09 -0.03 0.27 -0.35 -0.02 15 1 -0.21 -0.03 -0.28 -0.02 0.01 0.01 -0.24 -0.14 -0.37 16 1 -0.15 0.33 -0.04 0.07 -0.10 0.02 -0.25 0.49 0.03 34 35 36 A A A Frequencies -- 3153.7549 3158.8115 3168.6960 Red. masses -- 1.0791 1.0612 1.0685 Frc consts -- 6.3235 6.2385 6.3212 IR Inten -- 2.0139 18.8097 20.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.04 0.02 2 6 0.03 0.03 0.04 -0.02 -0.02 -0.02 0.00 0.00 0.00 3 6 -0.04 0.02 -0.03 0.00 0.01 0.00 0.03 -0.01 0.02 4 6 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.01 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 10 1 -0.01 -0.01 -0.01 -0.02 -0.04 -0.03 -0.01 -0.02 -0.02 11 1 0.09 -0.05 0.12 0.33 -0.18 0.43 0.14 -0.07 0.18 12 1 -0.08 0.27 0.00 -0.19 0.64 0.01 -0.06 0.19 0.00 13 1 0.45 -0.19 0.31 0.08 -0.03 0.05 -0.38 0.16 -0.26 14 1 -0.35 -0.39 -0.46 0.19 0.21 0.25 0.00 -0.01 0.00 15 1 -0.07 0.21 0.06 0.08 -0.22 -0.06 -0.22 0.61 0.19 16 1 -0.03 -0.03 -0.06 0.05 0.05 0.11 -0.18 -0.18 -0.37 37 38 39 A A A Frequencies -- 3177.9712 3185.1577 3234.6118 Red. masses -- 1.0881 1.0569 1.1150 Frc consts -- 6.4745 6.3174 6.8734 IR Inten -- 17.0265 1.3267 12.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.07 0.05 5 6 0.00 0.00 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.05 -0.07 0.00 -0.03 -0.03 8 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.27 -0.17 0.51 0.02 -0.01 0.03 10 1 0.00 0.01 0.01 -0.30 -0.56 -0.46 0.00 0.01 0.00 11 1 -0.12 0.06 -0.15 -0.02 0.01 -0.02 -0.43 0.21 -0.57 12 1 0.02 -0.07 0.00 0.02 -0.06 0.00 -0.18 0.62 0.02 13 1 0.48 -0.21 0.33 0.01 0.00 0.00 -0.10 0.04 -0.07 14 1 0.29 0.33 0.38 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 1 -0.11 0.32 0.10 0.01 -0.01 0.00 0.01 -0.04 -0.01 16 1 -0.12 -0.12 -0.25 0.00 0.00 0.01 -0.01 -0.01 -0.02 40 41 42 A A A Frequencies -- 3248.7025 3252.2633 3278.6882 Red. masses -- 1.0956 1.1118 1.1152 Frc consts -- 6.8130 6.9288 7.0634 IR Inten -- 2.1711 12.8420 4.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.01 0.07 0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.02 0.00 0.00 -0.01 -0.05 -0.01 -0.08 6 6 0.01 -0.05 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.02 7 1 -0.10 0.58 0.73 0.02 -0.12 -0.16 -0.03 0.16 0.20 8 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.04 -0.12 0.02 -0.01 0.03 0.35 -0.23 0.66 10 1 -0.08 -0.15 -0.12 0.02 0.04 0.03 0.21 0.41 0.32 11 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 12 1 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.05 -0.05 -0.06 0.00 0.00 0.00 15 1 0.04 -0.10 -0.03 0.18 -0.48 -0.13 0.00 0.01 0.00 16 1 -0.08 -0.07 -0.15 -0.33 -0.30 -0.67 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 9 and mass 18.99840 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 100.06883 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 459.95245 895.831051165.84879 X 0.99998 -0.00159 -0.00536 Y 0.00170 0.99979 0.02066 Z 0.00533 -0.02067 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18831 0.09669 0.07429 Rotational constants (GHZ): 3.92376 2.01460 1.54801 1 imaginary frequencies ignored. Zero-point vibrational energy 348834.7 (Joules/Mol) 83.37349 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.42 260.54 333.53 408.43 536.93 (Kelvin) 630.38 666.24 753.51 858.14 1010.98 1062.29 1149.25 1195.08 1289.27 1363.48 1384.05 1392.08 1420.19 1459.47 1483.03 1590.95 1605.33 1688.25 1817.44 1835.59 1892.15 2046.31 2093.21 2172.72 2223.87 2313.92 2327.09 4537.54 4544.82 4559.04 4572.39 4582.73 4653.88 4674.15 4679.28 4717.30 Zero-point correction= 0.132864 (Hartree/Particle) Thermal correction to Energy= 0.140012 Thermal correction to Enthalpy= 0.140956 Thermal correction to Gibbs Free Energy= 0.101741 Sum of electronic and zero-point Energies= -333.640599 Sum of electronic and thermal Energies= -333.633451 Sum of electronic and thermal Enthalpies= -333.632507 Sum of electronic and thermal Free Energies= -333.671722 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.859 27.133 82.534 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.720 Rotational 0.889 2.981 27.665 Vibrational 86.081 21.171 15.149 Vibration 1 0.601 1.958 3.723 Vibration 2 0.630 1.865 2.317 Vibration 3 0.653 1.792 1.865 Vibration 4 0.682 1.704 1.510 Vibration 5 0.745 1.527 1.067 Vibration 6 0.798 1.387 0.832 Vibration 7 0.821 1.332 0.757 Vibration 8 0.879 1.197 0.601 Vibration 9 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.159344D-46 -46.797665 -107.755605 Total V=0 0.206756D+15 14.315457 32.962558 Vib (Bot) 0.163228D-59 -59.787205 -137.665127 Vib (Bot) 1 0.235982D+01 0.372879 0.858585 Vib (Bot) 2 0.110873D+01 0.044825 0.103214 Vib (Bot) 3 0.848970D+00 -0.071108 -0.163732 Vib (Bot) 4 0.675881D+00 -0.170130 -0.391739 Vib (Bot) 5 0.486783D+00 -0.312664 -0.719936 Vib (Bot) 6 0.395148D+00 -0.403240 -0.928494 Vib (Bot) 7 0.366383D+00 -0.436064 -1.004075 Vib (Bot) 8 0.307159D+00 -0.512637 -1.180390 Vib (Bot) 9 0.251269D+00 -0.599862 -1.381233 Vib (V=0) 0.211795D+02 1.325917 3.053036 Vib (V=0) 1 0.291221D+01 0.464222 1.068911 Vib (V=0) 2 0.171626D+01 0.234582 0.540146 Vib (V=0) 3 0.148527D+01 0.171804 0.395594 Vib (V=0) 4 0.134072D+01 0.127339 0.293209 Vib (V=0) 5 0.119782D+01 0.078393 0.180506 Vib (V=0) 6 0.113729D+01 0.055872 0.128651 Vib (V=0) 7 0.111987D+01 0.049167 0.113211 Vib (V=0) 8 0.108681D+01 0.036154 0.083247 Vib (V=0) 9 0.105959D+01 0.025136 0.057878 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393463D+08 7.594903 17.487911 Rotational 0.248106D+06 5.394637 12.421611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003991 -0.000038345 -0.000001233 2 6 0.000005452 0.000015943 -0.000000899 3 6 0.000000053 -0.000008078 -0.000006129 4 6 0.000003748 -0.000011532 0.000006982 5 6 0.000002126 0.000005140 0.000013866 6 6 -0.000007389 0.000028972 -0.000013015 7 1 -0.000004233 0.000005735 0.000008007 8 9 0.000009156 -0.000020105 -0.000016847 9 1 0.000000400 0.000009533 0.000006877 10 1 0.000003796 0.000005118 -0.000006202 11 1 0.000005149 0.000003907 0.000004405 12 1 0.000002011 0.000008134 0.000004228 13 1 -0.000000859 0.000001967 -0.000001701 14 1 -0.000001795 -0.000002496 -0.000001358 15 1 -0.000003255 -0.000011120 -0.000000126 16 1 -0.000010368 0.000007226 0.000003145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038345 RMS 0.000010138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021736 RMS 0.000009187 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. Eigenvalues --- -0.02517 0.00244 0.00707 0.00882 0.01414 Eigenvalues --- 0.01739 0.01882 0.01933 0.02198 0.02305 Eigenvalues --- 0.02350 0.02671 0.02806 0.02988 0.03863 Eigenvalues --- 0.08260 0.09193 0.09794 0.10294 0.10311 Eigenvalues --- 0.11238 0.12363 0.13116 0.13394 0.15808 Eigenvalues --- 0.17008 0.18987 0.21584 0.33361 0.34458 Eigenvalues --- 0.34924 0.35239 0.35467 0.35791 0.36026 Eigenvalues --- 0.36415 0.37304 0.38076 0.39641 0.48895 Eigenvalues --- 0.51171 0.519121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.025167 Eigenvector: 1 R1 -0.07234 R2 0.39986 R3 0.06263 R4 0.16284 R5 -0.01155 R6 -0.00745 R7 0.07867 R8 0.00011 R9 -0.08694 R10 0.22758 R11 -0.00848 R12 0.00125 R13 0.41785 R14 0.14162 R15 0.10820 R16 -0.00854 R17 -0.01215 R18 -0.10112 R19 -0.00914 R20 -0.00796 R21 0.10687 R22 0.26049 R23 -0.00516 R24 -0.01333 R25 0.26700 R26 0.09007 R27 -0.07550 A1 0.03973 A2 0.02658 A3 0.01416 A4 0.02024 A5 0.00005 A6 -0.02008 A7 0.03729 A8 -0.02664 A9 -0.00571 A10 0.04818 A11 0.04630 A12 0.02423 A13 0.04018 A14 0.07064 A15 0.02723 A16 0.05115 A17 0.05873 A18 -0.00182 D1 -0.05923 D2 -0.05782 D3 0.17894 D4 0.18036 D5 0.02591 D6 0.00470 D7 0.02683 D8 0.00562 D9 -0.19900 D10 0.07591 D11 -0.18055 D12 0.09437 D13 0.06919 D14 -0.22487 D15 0.34055 D16 0.04650 Angle between quadratic step and forces= 65.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041014 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60923 0.00001 0.00000 0.00008 0.00008 2.60931 R2 4.39397 -0.00001 0.00000 -0.00119 -0.00119 4.39278 R3 4.76295 -0.00001 0.00000 -0.00139 -0.00139 4.76156 R4 5.30902 0.00001 0.00000 -0.00003 -0.00003 5.30899 R5 2.05522 0.00000 0.00000 0.00002 0.00002 2.05524 R6 2.04769 0.00000 0.00000 0.00002 0.00002 2.04771 R7 2.65870 0.00001 0.00000 -0.00005 -0.00005 2.65865 R8 2.05837 0.00000 0.00000 0.00000 0.00000 2.05837 R9 2.62200 0.00001 0.00000 0.00001 0.00001 2.62200 R10 5.36449 -0.00001 0.00000 0.00018 0.00018 5.36468 R11 5.45777 -0.00001 0.00000 -0.00052 -0.00052 5.45725 R12 2.05749 0.00000 0.00000 0.00000 0.00000 2.05750 R13 4.13393 0.00000 0.00000 0.00073 0.00073 4.13466 R14 4.80328 -0.00001 0.00000 -0.00020 -0.00020 4.80307 R15 4.65535 0.00000 0.00000 0.00095 0.00095 4.65630 R16 2.05095 0.00000 0.00000 -0.00001 -0.00001 2.05094 R17 2.05547 -0.00001 0.00000 0.00002 0.00002 2.05549 R18 2.60672 0.00002 0.00000 0.00006 0.00006 2.60678 R19 2.04606 0.00001 0.00000 -0.00001 -0.00001 2.04604 R20 2.05045 0.00000 0.00000 0.00001 0.00001 2.05046 R21 4.52772 -0.00001 0.00000 0.00045 0.00045 4.52818 R22 5.03594 0.00002 0.00000 0.00108 0.00108 5.03702 R23 2.04436 0.00001 0.00000 0.00001 0.00001 2.04437 R24 2.57756 0.00000 0.00000 0.00003 0.00003 2.57759 R25 5.34776 0.00000 0.00000 -0.00143 -0.00143 5.34633 R26 4.40694 -0.00001 0.00000 0.00000 0.00000 4.40694 R27 4.44602 0.00001 0.00000 0.00120 0.00120 4.44721 A1 2.09714 0.00000 0.00000 -0.00008 -0.00008 2.09707 A2 2.12271 0.00000 0.00000 -0.00008 -0.00008 2.12263 A3 1.99710 0.00000 0.00000 -0.00003 -0.00003 1.99707 A4 2.13376 0.00002 0.00000 0.00006 0.00006 2.13381 A5 2.07256 -0.00001 0.00000 -0.00005 -0.00005 2.07250 A6 2.05713 -0.00001 0.00000 -0.00006 -0.00006 2.05707 A7 2.12198 0.00002 0.00000 0.00014 0.00014 2.12212 A8 2.06140 -0.00001 0.00000 -0.00007 -0.00007 2.06133 A9 2.07242 -0.00001 0.00000 -0.00006 -0.00006 2.07236 A10 2.10199 0.00000 0.00000 0.00008 0.00008 2.10206 A11 2.08682 0.00000 0.00000 -0.00004 -0.00004 2.08678 A12 1.99108 -0.00001 0.00000 0.00002 0.00002 1.99109 A13 2.05811 0.00000 0.00000 0.00006 0.00006 2.05817 A14 2.06242 -0.00001 0.00000 -0.00003 -0.00003 2.06239 A15 2.03181 0.00001 0.00000 0.00012 0.00012 2.03193 A16 2.18306 -0.00001 0.00000 -0.00015 -0.00015 2.18291 A17 2.05902 0.00001 0.00000 0.00000 0.00000 2.05902 A18 1.96349 0.00000 0.00000 -0.00003 -0.00003 1.96346 D1 3.00159 -0.00001 0.00000 -0.00019 -0.00019 3.00141 D2 0.07686 0.00000 0.00000 0.00012 0.00012 0.07697 D3 -0.54428 -0.00002 0.00000 -0.00073 -0.00073 -0.54501 D4 2.81417 -0.00001 0.00000 -0.00043 -0.00043 2.81374 D5 -0.02174 0.00000 0.00000 0.00023 0.00023 -0.02151 D6 -2.91079 0.00001 0.00000 0.00019 0.00019 -2.91059 D7 2.90482 -0.00001 0.00000 -0.00007 -0.00007 2.90476 D8 0.01577 0.00000 0.00000 -0.00011 -0.00011 0.01567 D9 0.62284 0.00002 0.00000 0.00001 0.00001 0.62285 D10 -3.01922 0.00002 0.00000 0.00014 0.00014 -3.01908 D11 -2.77284 0.00001 0.00000 0.00005 0.00005 -2.77279 D12 -0.13171 0.00001 0.00000 0.00018 0.00018 -0.13154 D13 -0.10946 0.00000 0.00000 -0.00018 -0.00018 -0.10964 D14 -2.80576 0.00001 0.00000 0.00031 0.00031 -2.80545 D15 2.48662 0.00000 0.00000 0.00016 0.00016 2.48678 D16 -0.20967 0.00001 0.00000 0.00064 0.00064 -0.20903 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-5.727787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3807 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3252 -DE/DX = 0.0 ! ! R3 R(1,7) 2.5204 -DE/DX = 0.0 ! ! R4 R(1,8) 2.8094 -DE/DX = 0.0 ! ! R5 R(1,15) 1.0876 -DE/DX = 0.0 ! ! R6 R(1,16) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4069 -DE/DX = 0.0 ! ! R8 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3875 -DE/DX = 0.0 ! ! R10 R(3,5) 2.8388 -DE/DX = 0.0 ! ! R11 R(3,9) 2.8881 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(4,5) 2.1876 -DE/DX = 0.0 ! ! R14 R(4,9) 2.5418 -DE/DX = 0.0 ! ! R15 R(4,10) 2.4635 -DE/DX = 0.0 ! ! R16 R(4,11) 1.0853 -DE/DX = 0.0 ! ! R17 R(4,12) 1.0877 -DE/DX = 0.0 ! ! R18 R(5,6) 1.3794 -DE/DX = 0.0 ! ! R19 R(5,9) 1.0827 -DE/DX = 0.0 ! ! R20 R(5,10) 1.0851 -DE/DX = 0.0 ! ! R21 R(5,11) 2.396 -DE/DX = 0.0 ! ! R22 R(5,12) 2.6649 -DE/DX = 0.0 ! ! R23 R(6,7) 1.0818 -DE/DX = 0.0 ! ! R24 R(6,8) 1.364 -DE/DX = 0.0 ! ! R25 R(6,15) 2.8299 -DE/DX = 0.0 ! ! R26 R(6,16) 2.3321 -DE/DX = 0.0 ! ! R27 R(8,16) 2.3527 -DE/DX = 0.0 ! ! A1 A(2,1,15) 120.1576 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.6222 -DE/DX = 0.0 ! ! A3 A(15,1,16) 114.4255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2552 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.7487 -DE/DX = 0.0 ! ! A6 A(3,2,14) 117.8647 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5802 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.1093 -DE/DX = 0.0 ! ! A9 A(4,3,13) 118.741 -DE/DX = 0.0 ! ! A10 A(3,4,11) 120.435 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.5659 -DE/DX = 0.0 ! ! A12 A(11,4,12) 114.0802 -DE/DX = 0.0 ! ! A13 A(6,5,9) 117.921 -DE/DX = 0.0 ! ! A14 A(6,5,10) 118.1679 -DE/DX = 0.0 ! ! A15 A(9,5,10) 116.414 -DE/DX = 0.0 ! ! A16 A(5,6,7) 125.0803 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.9731 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.4998 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 171.9787 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 4.4035 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -31.1847 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 161.2401 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -1.2455 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -166.7759 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) 166.4341 -DE/DX = 0.0 ! ! D8 D(14,2,3,13) 0.9038 -DE/DX = 0.0 ! ! D9 D(2,3,4,11) 35.6862 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) -172.9883 -DE/DX = 0.0 ! ! D11 D(13,3,4,11) -158.8719 -DE/DX = 0.0 ! ! D12 D(13,3,4,12) -7.5465 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) -6.2719 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -160.7581 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 142.473 -DE/DX = 0.0 ! ! 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 8 11:18:26 2007.