Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41884/Gau-1199.inp -scrdir=/home/scan-user-1/run/41884/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 1200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5357419.cx1/rwf --------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 6 B13 1 A12 2 D11 0 Variables: B1 1.46714 B2 1.34333 B3 1.51211 B4 1.54008 B5 1.34333 B6 1.08777 B7 1.08777 B8 1.08792 B9 1.09637 B10 1.10368 B11 1.09637 B12 1.10368 B13 1.08792 A1 120.72215 A2 120.42208 A3 111.92509 A4 120.72226 A5 120.72169 A6 118.54598 A7 120.80265 A8 110.86564 A9 108.42249 A10 109.93581 A11 109.51792 A12 120.80271 D1 -1.94506 D2 30.00009 D3 -13.7358 D4 176.87299 D5 167.42089 D6 -177.89653 D7 153.14537 D8 -90.90993 D9 -165.759 D10 78.18354 D11 -177.89874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4671 calculate D2E/DX2 analytically ! ! B2 1.3433 calculate D2E/DX2 analytically ! ! B3 1.5121 calculate D2E/DX2 analytically ! ! B4 1.5401 calculate D2E/DX2 analytically ! ! B5 1.3433 calculate D2E/DX2 analytically ! ! B6 1.0878 calculate D2E/DX2 analytically ! ! B7 1.0878 calculate D2E/DX2 analytically ! ! B8 1.0879 calculate D2E/DX2 analytically ! ! B9 1.0964 calculate D2E/DX2 analytically ! ! B10 1.1037 calculate D2E/DX2 analytically ! ! B11 1.0964 calculate D2E/DX2 analytically ! ! B12 1.1037 calculate D2E/DX2 analytically ! ! B13 1.0879 calculate D2E/DX2 analytically ! ! A1 120.7222 calculate D2E/DX2 analytically ! ! A2 120.4221 calculate D2E/DX2 analytically ! ! A3 111.9251 calculate D2E/DX2 analytically ! ! A4 120.7223 calculate D2E/DX2 analytically ! ! A5 120.7217 calculate D2E/DX2 analytically ! ! A6 118.546 calculate D2E/DX2 analytically ! ! A7 120.8027 calculate D2E/DX2 analytically ! ! A8 110.8656 calculate D2E/DX2 analytically ! ! A9 108.4225 calculate D2E/DX2 analytically ! ! A10 109.9358 calculate D2E/DX2 analytically ! ! A11 109.5179 calculate D2E/DX2 analytically ! ! A12 120.8027 calculate D2E/DX2 analytically ! ! D1 -1.9451 calculate D2E/DX2 analytically ! ! D2 30.0001 calculate D2E/DX2 analytically ! ! D3 -13.7358 calculate D2E/DX2 analytically ! ! D4 176.873 calculate D2E/DX2 analytically ! ! D5 167.4209 calculate D2E/DX2 analytically ! ! D6 -177.8965 calculate D2E/DX2 analytically ! ! D7 153.1454 calculate D2E/DX2 analytically ! ! D8 -90.9099 calculate D2E/DX2 analytically ! ! D9 -165.759 calculate D2E/DX2 analytically ! ! D10 78.1835 calculate D2E/DX2 analytically ! ! D11 -177.8987 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.467143 3 6 0 1.154800 0.000000 2.153417 4 6 0 2.478778 -0.044257 1.424309 5 6 0 2.397371 0.631584 0.042837 6 6 0 1.121772 0.274201 -0.686276 7 1 0 -0.932597 -0.208118 -0.519804 8 1 0 -0.955341 -0.019289 1.986949 9 1 0 1.156650 -0.034298 3.240790 10 1 0 3.269955 0.422539 2.022789 11 1 0 2.774042 -1.100558 1.301240 12 1 0 3.276764 0.366027 -0.555647 13 1 0 2.433352 1.727785 0.165922 14 1 0 1.115433 0.307923 -1.773650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467143 0.000000 3 C 2.443515 1.343330 0.000000 4 C 2.859188 2.479543 1.512110 0.000000 5 C 2.479540 2.859184 2.529314 1.540082 0.000000 6 C 1.343330 2.443517 2.853092 2.529318 1.512111 7 H 1.087772 2.204769 3.398036 3.929874 3.479993 8 H 2.204771 1.087771 2.116785 3.479994 3.929871 9 H 3.441183 2.117744 1.087916 2.246714 3.494237 10 H 3.868181 3.343634 2.160899 1.096375 2.173779 11 H 3.255728 2.988990 2.135270 1.103676 2.173886 12 H 3.343636 3.868183 3.460598 2.173785 1.096374 13 H 2.988975 3.255706 2.927469 2.173875 1.103676 14 H 2.117745 3.441184 3.939318 3.494236 2.246719 6 7 8 9 10 6 C 0.000000 7 H 2.116786 0.000000 8 H 3.398039 2.513958 0.000000 9 H 3.939320 4.305489 2.456186 0.000000 10 H 3.460596 4.952167 4.248484 2.481589 0.000000 11 H 2.927487 4.225142 3.943049 2.741299 1.756812 12 H 2.160899 4.248488 4.952169 4.366701 2.579065 13 H 2.135272 3.943039 4.225121 3.766925 2.418993 14 H 1.087915 2.456187 4.305494 5.026274 4.366698 11 12 13 14 11 H 0.000000 12 H 2.419015 0.000000 13 H 3.066682 1.756812 0.000000 14 H 3.766929 2.481584 2.741324 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260321 -0.726121 -0.103846 2 6 0 1.260248 0.726246 0.103852 3 6 0 0.113700 1.425101 0.064299 4 6 0 -1.195450 0.731904 -0.239149 5 6 0 -1.195374 -0.732023 0.239151 6 6 0 0.113843 -1.425092 -0.064305 7 1 0 2.211139 -1.227179 -0.271575 8 1 0 2.211014 1.227403 0.271576 9 1 0 0.115910 2.506375 0.184307 10 1 0 -2.036799 1.272100 0.210694 11 1 0 -1.362279 0.763529 -1.329684 12 1 0 -2.036673 -1.272310 -0.210674 13 1 0 -1.362186 -0.763649 1.329689 14 1 0 0.116159 -2.506361 -0.184348 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0541375 5.0409718 2.6733210 Standard basis: 6-31G(d) (6D, 7F) There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5513889197 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-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) (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) 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=17178500. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418936275 A.U. after 13 cycles Convg = 0.8028D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=16906980. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.70D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.13D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.60D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.92D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.69D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.15D-14 3.47D-08. Inverted reduced A of dimension 233 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18495 -10.18475 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48278 -0.43748 -0.41431 Alpha occ. eigenvalues -- -0.40955 -0.38578 -0.36470 -0.32815 -0.31321 Alpha occ. eigenvalues -- -0.29947 -0.20550 Alpha virt. eigenvalues -- -0.01712 0.08745 0.09759 0.13978 0.14116 Alpha virt. eigenvalues -- 0.15342 0.16860 0.17383 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23448 0.25644 0.26984 0.34212 0.40907 Alpha virt. eigenvalues -- 0.48258 0.48784 0.53086 0.55204 0.58244 Alpha virt. eigenvalues -- 0.58621 0.60163 0.60876 0.63736 0.64301 Alpha virt. eigenvalues -- 0.64842 0.66193 0.72433 0.73464 0.76571 Alpha virt. eigenvalues -- 0.83401 0.85033 0.85173 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94327 0.95271 0.96504 Alpha virt. eigenvalues -- 1.06368 1.06652 1.08584 1.16680 1.25053 Alpha virt. eigenvalues -- 1.34573 1.38564 1.41069 1.50866 1.51736 Alpha virt. eigenvalues -- 1.57952 1.59791 1.70410 1.72742 1.85283 Alpha virt. eigenvalues -- 1.86117 1.90165 1.93392 1.94343 2.00718 Alpha virt. eigenvalues -- 2.03646 2.05512 2.18119 2.18774 2.22653 Alpha virt. eigenvalues -- 2.23830 2.32802 2.38308 2.38944 2.52019 Alpha virt. eigenvalues -- 2.53036 2.56008 2.60925 2.67916 2.69180 Alpha virt. eigenvalues -- 2.74435 2.94612 3.17520 4.09911 4.16102 Alpha virt. eigenvalues -- 4.17196 4.37311 4.38669 4.60259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826528 0.435998 -0.032208 -0.027381 -0.035398 0.665110 2 C 0.435998 4.826528 0.665110 -0.035398 -0.027380 -0.032209 3 C -0.032208 0.665110 4.934073 0.371981 -0.028000 -0.039823 4 C -0.027381 -0.035398 0.371981 5.031152 0.372821 -0.028000 5 C -0.035398 -0.027380 -0.028000 0.372821 5.031150 0.371981 6 C 0.665110 -0.032209 -0.039823 -0.028000 0.371981 4.934072 7 H 0.361584 -0.047883 0.005831 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361584 -0.050021 0.006482 -0.000093 0.005831 9 H 0.005070 -0.035827 0.361427 -0.051556 0.003779 0.000277 10 H 0.000777 0.003134 -0.029612 0.364918 -0.032884 0.003790 11 H 0.003799 -0.007360 -0.041279 0.359892 -0.036875 0.001466 12 H 0.003134 0.000777 0.003790 -0.032884 0.364917 -0.029612 13 H -0.007360 0.003799 0.001466 -0.036877 0.359894 -0.041279 14 H -0.035827 0.005070 0.000277 0.003779 -0.051556 0.361427 7 8 9 10 11 12 1 C 0.361584 -0.047882 0.005070 0.000777 0.003799 0.003134 2 C -0.047883 0.361584 -0.035827 0.003134 -0.007360 0.000777 3 C 0.005831 -0.050021 0.361427 -0.029612 -0.041279 0.003790 4 C -0.000093 0.006482 -0.051556 0.364918 0.359892 -0.032884 5 C 0.006482 -0.000093 0.003779 -0.032884 -0.036875 0.364917 6 C -0.050021 0.005831 0.000277 0.003790 0.001466 -0.029612 7 H 0.615001 -0.005111 -0.000167 0.000009 0.000007 -0.000148 8 H -0.005111 0.615001 -0.008029 -0.000148 -0.000178 0.000009 9 H -0.000167 -0.008029 0.600751 -0.004153 0.002534 -0.000140 10 H 0.000009 -0.000148 -0.004153 0.599546 -0.037742 -0.000066 11 H 0.000007 -0.000178 0.002534 -0.037742 0.606491 -0.006999 12 H -0.000148 0.000009 -0.000140 -0.000066 -0.006999 0.599546 13 H -0.000178 0.000007 0.000033 -0.006999 0.006693 -0.037742 14 H -0.008029 -0.000167 0.000013 -0.000140 0.000034 -0.004153 13 14 1 C -0.007360 -0.035827 2 C 0.003799 0.005070 3 C 0.001466 0.000277 4 C -0.036877 0.003779 5 C 0.359894 -0.051556 6 C -0.041279 0.361427 7 H -0.000178 -0.008029 8 H 0.000007 -0.000167 9 H 0.000033 0.000013 10 H -0.006999 -0.000140 11 H 0.006693 0.000034 12 H -0.037742 -0.004153 13 H 0.606491 0.002534 14 H 0.002534 0.600750 Mulliken atomic charges: 1 1 C -0.115944 2 C -0.115944 3 C -0.123011 4 C -0.298837 5 C -0.298838 6 C -0.123011 7 H 0.122716 8 H 0.122716 9 H 0.125989 10 H 0.139571 11 H 0.149517 12 H 0.139570 13 H 0.149517 14 H 0.125989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006772 2 C 0.006772 3 C 0.002978 4 C -0.009749 5 C -0.009750 6 C 0.002977 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.000991 2 C 0.000990 3 C -0.029361 4 C 0.103930 5 C 0.103933 6 C -0.029363 7 H 0.001343 8 H 0.001343 9 H -0.002542 10 H -0.030996 11 H -0.043365 12 H -0.030997 13 H -0.043365 14 H -0.002540 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002334 2 C 0.002333 3 C -0.031902 4 C 0.029569 5 C 0.029571 6 C -0.031904 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.3123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3782 Y= 0.0000 Z= 0.0000 Tot= 0.3782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2385 YY= -34.5686 ZZ= -38.5583 XY= 0.0000 XZ= 0.0000 YZ= 0.3990 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2198 ZZ= -2.7698 XY= 0.0000 XZ= 0.0000 YZ= 0.3990 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8072 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2143 XXY= 0.0002 XXZ= -0.0001 XZZ= -2.6643 YZZ= -0.0001 YYZ= -0.0001 XYZ= 0.6615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9561 YYYY= -295.5366 ZZZZ= -60.7829 XXXY= 0.0002 XXXZ= -0.0005 YYYX= -0.0003 YYYZ= 4.1221 ZZZX= 0.0001 ZZZY= -1.8249 XXYY= -102.1241 XXZZ= -65.2228 YYZZ= -67.0495 XXYZ= 2.9972 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.185513889197D+02 E-N=-9.768918953079D+02 KE= 2.310699490065D+02 Exact polarizability: 69.207 0.000 69.217 0.000 1.580 34.735 Approx polarizability: 104.995 0.000 105.323 0.000 2.443 51.092 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 --- -0.0007 -0.0005 0.0005 16.4852 19.7188 21.8460 Low frequencies --- 190.6482 302.7318 481.1178 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 -- 190.6462 302.7222 481.1169 Red. masses -- 1.7798 2.2150 2.7336 Frc consts -- 0.0381 0.1196 0.3728 IR Inten -- 0.5296 0.7728 5.2767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 12 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 13 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 14 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 4 5 6 A A A Frequencies -- 519.8823 572.6992 674.8356 Red. masses -- 2.1605 5.4072 1.2797 Frc consts -- 0.3440 1.0449 0.3434 IR Inten -- 0.2288 0.1714 51.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.01 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 11 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 12 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 13 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 14 1 -0.01 -0.01 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 7 8 9 A A A Frequencies -- 765.7159 781.5843 858.8245 Red. masses -- 1.6601 1.4979 3.3419 Frc consts -- 0.5735 0.5391 1.4523 IR Inten -- 7.9767 0.7799 0.5523 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.22 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.22 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.29 11 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 12 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.29 13 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 14 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 10 11 12 A A A Frequencies -- 938.9848 971.4970 972.5630 Red. masses -- 2.2649 2.7568 1.3140 Frc consts -- 1.1765 1.5330 0.7323 IR Inten -- 5.4522 0.6605 2.1839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.08 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.08 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.11 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.11 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.10 0.06 0.09 -0.43 10 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.02 -0.08 0.05 11 1 -0.14 -0.16 -0.03 0.05 0.11 -0.04 0.02 0.08 0.01 12 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.02 -0.08 0.05 13 1 0.14 -0.16 -0.03 0.05 -0.11 0.04 -0.02 0.08 0.01 14 1 -0.23 0.15 0.05 0.42 0.11 -0.10 -0.06 0.09 -0.43 13 14 15 A A A Frequencies -- 989.4155 1012.7672 1053.9286 Red. masses -- 1.2511 3.2615 1.9901 Frc consts -- 0.7216 1.9710 1.3024 IR Inten -- 0.0458 2.6263 1.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 0.00 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.00 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 -0.01 0.14 0.21 0.01 -0.05 0.14 10 1 0.01 -0.03 0.02 0.26 -0.18 0.26 -0.27 -0.01 -0.29 11 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 12 1 0.01 0.03 -0.02 -0.26 -0.18 0.26 -0.27 0.01 0.29 13 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 -0.04 0.04 -0.39 0.01 0.14 0.21 0.01 0.05 -0.14 16 17 18 A A A Frequencies -- 1078.5163 1182.6717 1201.4686 Red. masses -- 1.7051 1.0322 1.1374 Frc consts -- 1.1685 0.8507 0.9674 IR Inten -- 1.9674 0.0074 3.9928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.02 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.08 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.08 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.14 -0.01 0.07 10 1 0.19 0.38 -0.08 0.16 0.30 -0.04 -0.20 -0.23 -0.05 11 1 0.20 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 12 1 0.19 -0.38 0.08 0.16 -0.30 0.04 0.20 -0.23 -0.05 13 1 0.20 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 14 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.14 -0.01 0.07 19 20 21 A A A Frequencies -- 1213.5409 1281.3099 1369.9006 Red. masses -- 1.1002 1.2150 1.2870 Frc consts -- 0.9546 1.1753 1.4230 IR Inten -- 0.9764 5.0012 0.5074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 -0.13 -0.18 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 -0.13 0.18 0.00 -0.16 0.30 0.03 9 1 0.52 -0.04 0.08 0.20 0.02 0.00 -0.34 0.00 -0.04 10 1 -0.06 -0.13 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 11 1 0.06 0.08 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 12 1 0.06 -0.13 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 13 1 -0.06 0.08 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 14 1 -0.52 -0.04 0.08 0.20 -0.02 0.00 0.34 0.00 -0.04 22 23 24 A A A Frequencies -- 1379.4289 1418.9831 1456.1407 Red. masses -- 1.5659 1.5882 1.6797 Frc consts -- 1.7556 1.8841 2.0984 IR Inten -- 2.7573 1.4644 0.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.37 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.37 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.48 0.05 -0.06 10 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.07 11 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 12 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.07 13 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 14 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.48 -0.05 0.06 25 26 27 A A A Frequencies -- 1499.8023 1511.1483 1659.8224 Red. masses -- 1.0805 1.1069 7.0696 Frc consts -- 1.4320 1.4893 11.4754 IR Inten -- 1.7313 2.1522 1.6245 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 -0.02 0.02 0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 0.24 0.19 0.07 10 1 0.16 -0.10 0.47 0.15 -0.10 0.47 0.21 0.19 0.08 11 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 0.10 0.02 -0.01 12 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 0.21 -0.19 -0.08 13 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 0.10 -0.02 0.01 14 1 0.01 0.00 0.00 -0.06 -0.01 0.01 0.24 -0.19 -0.07 28 29 30 A A A Frequencies -- 1724.7449 2980.3123 2991.4995 Red. masses -- 5.3673 1.0749 1.0699 Frc consts -- 9.4071 5.6250 5.6415 IR Inten -- 0.5285 14.9396 63.0771 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 -0.13 0.08 0.09 11 1 -0.07 0.01 0.01 0.10 -0.02 0.69 -0.09 0.01 -0.68 12 1 0.12 -0.03 -0.11 0.04 0.03 0.04 0.13 0.08 0.09 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 0.09 0.01 -0.68 14 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3076.2968 3076.5366 3166.7964 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0900 6.0563 6.4031 IR Inten -- 25.3626 41.8978 0.2118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.43 0.05 10 1 0.53 -0.34 -0.29 -0.53 0.34 0.29 -0.02 0.01 0.01 11 1 -0.03 0.01 -0.16 0.02 -0.01 0.04 0.00 0.00 0.00 12 1 -0.52 -0.33 -0.28 -0.54 -0.35 -0.30 0.02 0.01 0.01 13 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 14 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.05 34 35 36 A A A Frequencies -- 3173.8473 3188.3798 3197.7371 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4447 6.5672 6.6189 IR Inten -- 7.3443 58.3308 23.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.55 -0.06 0.00 0.40 0.04 10 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 -0.57 -0.06 0.00 -0.55 -0.06 0.00 -0.40 -0.04 ------------------- - 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 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 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.08194 358.01454 675.09334 X 1.00000 0.00030 0.00000 Y -0.00030 1.00000 0.00107 Z 0.00000 -0.00107 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24256 0.24193 0.12830 Rotational constants (GHZ): 5.05414 5.04097 2.67332 Zero-point vibrational energy 322489.7 (Joules/Mol) 77.07689 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.30 435.55 692.22 747.99 823.99 (Kelvin) 970.94 1101.69 1124.52 1235.66 1350.99 1397.77 1399.30 1423.55 1457.14 1516.37 1551.74 1701.60 1728.64 1746.01 1843.52 1970.98 1984.69 2041.60 2095.06 2157.88 2174.20 2388.11 2481.52 4288.00 4304.10 4426.10 4426.44 4556.31 4566.45 4587.36 4600.82 Zero-point correction= 0.122830 (Hartree/Particle) Thermal correction to Energy= 0.128003 Thermal correction to Enthalpy= 0.128947 Thermal correction to Gibbs Free Energy= 0.094579 Sum of electronic and zero-point Energies= -233.296106 Sum of electronic and thermal Energies= -233.290934 Sum of electronic and thermal Enthalpies= -233.289990 Sum of electronic and thermal Free Energies= -233.324357 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.323 19.953 72.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.545 13.992 7.318 Vibration 1 0.634 1.853 2.222 Vibration 2 0.694 1.669 1.402 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.206 0.610 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.313886D-43 -43.503228 -100.169884 Total V=0 0.987316D+13 12.994456 29.920841 Vib (Bot) 0.106001D-55 -55.974690 -128.886487 Vib (Bot) 1 0.104955D+01 0.021004 0.048364 Vib (Bot) 2 0.627256D+00 -0.202555 -0.466400 Vib (Bot) 3 0.347288D+00 -0.459310 -1.057600 Vib (Bot) 4 0.310515D+00 -0.507917 -1.169523 Vib (Bot) 5 0.268020D+00 -0.571833 -1.316694 Vib (V=0) 0.333422D+01 0.522994 1.204237 Vib (V=0) 1 0.166257D+01 0.220779 0.508363 Vib (V=0) 2 0.130215D+01 0.114662 0.264020 Vib (V=0) 3 0.110878D+01 0.044844 0.103257 Vib (V=0) 4 0.108857D+01 0.036858 0.084869 Vib (V=0) 5 0.106730D+01 0.028288 0.065137 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105163D+06 5.021863 11.563266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011101 0.000001702 -0.000093992 2 6 0.000011739 0.000001136 0.000093827 3 6 -0.000026782 0.000040492 -0.000001113 4 6 -0.000000356 -0.000037979 -0.000080333 5 6 -0.000009646 0.000036913 0.000079885 6 6 -0.000015991 -0.000046501 0.000002379 7 1 0.000007714 -0.000002461 0.000006997 8 1 0.000006780 0.000004072 -0.000007118 9 1 -0.000004351 0.000002073 -0.000013769 10 1 -0.000002165 -0.000019653 -0.000012020 11 1 0.000013423 0.000024062 0.000035362 12 1 -0.000006441 0.000018286 0.000012373 13 1 0.000018692 -0.000020096 -0.000036122 14 1 -0.000003718 -0.000002047 0.000013645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093992 RMS 0.000032439 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000071( 1) 3 C 2 -0.000024( 2) 1 0.000023( 14) 4 C 3 0.000012( 3) 2 0.000024( 15) 1 0.000060( 26) 0 5 C 4 -0.000034( 4) 3 -0.000018( 16) 2 0.000111( 27) 0 6 C 1 -0.000035( 5) 2 0.000019( 17) 3 0.000106( 28) 0 7 H 1 -0.000009( 6) 6 0.000006( 18) 5 0.000007( 29) 0 8 H 2 -0.000009( 7) 1 -0.000006( 19) 6 -0.000007( 30) 0 9 H 3 -0.000014( 8) 2 -0.000009( 20) 1 -0.000003( 31) 0 10 H 4 -0.000016( 9) 3 0.000023( 21) 2 0.000023( 32) 0 11 H 4 -0.000023( 10) 3 0.000003( 22) 2 -0.000076( 33) 0 12 H 5 -0.000016( 11) 4 0.000006( 23) 3 -0.000031( 34) 0 13 H 5 -0.000023( 12) 4 0.000067( 24) 3 0.000043( 35) 0 14 H 6 -0.000014( 13) 1 -0.000008( 25) 2 -0.000001( 36) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000110820 RMS 0.000038571 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 --- 0.00941 0.02436 0.03425 0.04929 0.05710 Eigenvalues --- 0.09029 0.10901 0.14627 0.15266 0.15448 Eigenvalues --- 0.17923 0.20703 0.21579 0.22885 0.24124 Eigenvalues --- 0.25503 0.27207 0.30242 0.31579 0.31794 Eigenvalues --- 0.32894 0.33910 0.35170 0.35317 0.35417 Eigenvalues --- 0.35634 0.35891 0.35999 0.38416 0.44048 Eigenvalues --- 0.45533 0.58872 0.62344 2.15269 2.52905 Eigenvalues --- 16.37479 Angle between quadratic step and forces= 64.18 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.77250 0.00007 0.00000 0.00023 0.00023 2.77272 B2 2.53853 -0.00002 0.00000 -0.00007 -0.00007 2.53846 B3 2.85747 0.00001 0.00000 0.00004 0.00004 2.85752 B4 2.91033 -0.00003 0.00000 -0.00018 -0.00018 2.91015 B5 2.53853 -0.00003 0.00000 -0.00007 -0.00007 2.53846 B6 2.05559 -0.00001 0.00000 -0.00003 -0.00003 2.05556 B7 2.05559 -0.00001 0.00000 -0.00003 -0.00003 2.05556 B8 2.05586 -0.00001 0.00000 -0.00003 -0.00003 2.05583 B9 2.07185 -0.00002 0.00000 -0.00002 -0.00002 2.07183 B10 2.08564 -0.00002 0.00000 -0.00008 -0.00008 2.08556 B11 2.07185 -0.00002 0.00000 -0.00002 -0.00002 2.07183 B12 2.08564 -0.00002 0.00000 -0.00008 -0.00008 2.08556 B13 2.05586 -0.00001 0.00000 -0.00003 -0.00003 2.05583 A1 2.10700 0.00002 0.00000 0.00002 0.00002 2.10701 A2 2.10176 0.00002 0.00000 0.00006 0.00006 2.10182 A3 1.95346 -0.00002 0.00000 0.00009 0.00009 1.95355 A4 2.10700 0.00002 0.00000 0.00001 0.00001 2.10701 A5 2.10699 0.00001 0.00000 0.00005 0.00005 2.10704 A6 2.06902 -0.00001 0.00000 -0.00006 -0.00006 2.06896 A7 2.10840 -0.00001 0.00000 -0.00005 -0.00005 2.10835 A8 1.93497 0.00002 0.00000 -0.00004 -0.00004 1.93493 A9 1.89233 0.00000 0.00000 -0.00002 -0.00002 1.89231 A10 1.91874 0.00001 0.00000 -0.00006 -0.00006 1.91868 A11 1.91145 0.00007 0.00000 0.00033 0.00033 1.91178 A12 2.10841 -0.00001 0.00000 -0.00005 -0.00005 2.10835 D1 -0.03395 0.00006 0.00000 -0.00069 -0.00069 -0.03463 D2 0.52360 0.00011 0.00000 0.00001 0.00001 0.52361 D3 -0.23974 0.00011 0.00000 0.00111 0.00111 -0.23863 D4 3.08702 0.00001 0.00000 -0.00009 -0.00009 3.08693 D5 2.92205 -0.00001 0.00000 0.00051 0.00051 2.92255 D6 -3.10488 0.00000 0.00000 -0.00032 -0.00032 -3.10520 D7 2.67289 0.00002 0.00000 -0.00002 -0.00002 2.67287 D8 -1.58668 -0.00008 0.00000 -0.00044 -0.00044 -1.58712 D9 -2.89304 -0.00003 0.00000 0.00035 0.00035 -2.89269 D10 1.36456 0.00004 0.00000 0.00058 0.00058 1.36514 D11 -3.10492 0.00000 0.00000 -0.00031 -0.00031 -3.10523 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001109 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-8.833951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4671 -DE/DX = 0.0001 ! ! B2 1.3433 -DE/DX = 0.0 ! ! B3 1.5121 -DE/DX = 0.0 ! ! B4 1.5401 -DE/DX = 0.0 ! ! B5 1.3433 -DE/DX = 0.0 ! ! B6 1.0878 -DE/DX = 0.0 ! ! B7 1.0878 -DE/DX = 0.0 ! ! B8 1.0879 -DE/DX = 0.0 ! ! B9 1.0964 -DE/DX = 0.0 ! ! B10 1.1037 -DE/DX = 0.0 ! ! B11 1.0964 -DE/DX = 0.0 ! ! B12 1.1037 -DE/DX = 0.0 ! ! B13 1.0879 -DE/DX = 0.0 ! ! A1 120.7222 -DE/DX = 0.0 ! ! A2 120.4221 -DE/DX = 0.0 ! ! A3 111.9251 -DE/DX = 0.0 ! ! A4 120.7223 -DE/DX = 0.0 ! ! A5 120.7217 -DE/DX = 0.0 ! ! A6 118.546 -DE/DX = 0.0 ! ! A7 120.8027 -DE/DX = 0.0 ! ! A8 110.8656 -DE/DX = 0.0 ! ! A9 108.4225 -DE/DX = 0.0 ! ! A10 109.9358 -DE/DX = 0.0 ! ! A11 109.5179 -DE/DX = 0.0001 ! ! A12 120.8027 -DE/DX = 0.0 ! ! D1 -1.9451 -DE/DX = 0.0001 ! ! D2 30.0001 -DE/DX = 0.0001 ! ! D3 -13.7358 -DE/DX = 0.0001 ! ! D4 176.873 -DE/DX = 0.0 ! ! D5 167.4209 -DE/DX = 0.0 ! ! D6 -177.8965 -DE/DX = 0.0 ! ! D7 153.1454 -DE/DX = 0.0 ! ! D8 -90.9099 -DE/DX = -0.0001 ! ! D9 -165.759 -DE/DX = 0.0 ! ! D10 78.1835 -DE/DX = 0.0 ! ! D11 -177.8987 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d)\C6H8\SCAN-USER-1\20-Mar-2011\ 1\\# freq b3lyp/6-31g(d) geom=connectivity\\[No Title]\\0,1\C\C,1,B1\C ,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\C,4,B4,3,A3,2,D2,0\C,1,B5,2,A4,3,D3,0\H, 1,B6,6,A5,5,D4,0\H,2,B7,1,A6,6,D5,0\H,3,B8,2,A7,1,D6,0\H,4,B9,3,A8,2,D 7,0\H,4,B10,3,A9,2,D8,0\H,5,B11,4,A10,3,D9,0\H,5,B12,4,A11,3,D10,0\H,6 ,B13,1,A12,2,D11,0\\B1=1.46714273\B2=1.34332996\B3=1.51210958\B4=1.540 08222\B5=1.34332981\B6=1.08777168\B7=1.08777147\B8=1.08791574\B9=1.096 3747\B10=1.10367556\B11=1.0963743\B12=1.1036755\B13=1.08791527\A1=120. 72215323\A2=120.42207757\A3=111.92509347\A4=120.72225866\A5=120.721689 58\A6=118.54597975\A7=120.80265445\A8=110.86563547\A9=108.42249387\A10 =109.93580834\A11=109.51792083\A12=120.80270982\D1=-1.94506212\D2=30.0 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 4 minutes 58.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 20:18:04 2011.