Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ch2712\downloads\imperial stuff\3rd Yr IO Lab 3ggs\Aro maticity project\Benzene\Benzene_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- 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 5 B10 4 A9 3 D8 0 H 6 B11 1 A10 2 D9 0 Variables: B1 1.39629 B2 1.39609 B3 1.39631 B4 1.39608 B5 1.39611 B6 1.08606 B7 1.08607 B8 1.08606 B9 1.08606 B10 1.08607 B11 1.08606 A1 120.00203 A2 119.99975 A3 119.99814 A4 119.99818 A5 120.00503 A6 119.99107 A7 120.00823 A8 119.99054 A9 120.00442 A10 120.00599 D1 0.01175 D2 -0.00625 D3 -0.00588 D4 179.99861 D5 -179.99778 D6 -179.99135 D7 179.99416 D8 -179.99421 D9 -179.99714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3963 calculate D2E/DX2 analytically ! ! B2 1.3961 calculate D2E/DX2 analytically ! ! B3 1.3963 calculate D2E/DX2 analytically ! ! B4 1.3961 calculate D2E/DX2 analytically ! ! B5 1.3961 calculate D2E/DX2 analytically ! ! B6 1.0861 calculate D2E/DX2 analytically ! ! B7 1.0861 calculate D2E/DX2 analytically ! ! B8 1.0861 calculate D2E/DX2 analytically ! ! B9 1.0861 calculate D2E/DX2 analytically ! ! B10 1.0861 calculate D2E/DX2 analytically ! ! B11 1.0861 calculate D2E/DX2 analytically ! ! A1 120.002 calculate D2E/DX2 analytically ! ! A2 119.9998 calculate D2E/DX2 analytically ! ! A3 119.9981 calculate D2E/DX2 analytically ! ! A4 119.9982 calculate D2E/DX2 analytically ! ! A5 120.005 calculate D2E/DX2 analytically ! ! A6 119.9911 calculate D2E/DX2 analytically ! ! A7 120.0082 calculate D2E/DX2 analytically ! ! A8 119.9905 calculate D2E/DX2 analytically ! ! A9 120.0044 calculate D2E/DX2 analytically ! ! A10 120.006 calculate D2E/DX2 analytically ! ! D1 0.0118 calculate D2E/DX2 analytically ! ! D2 -0.0063 calculate D2E/DX2 analytically ! ! D3 -0.0059 calculate D2E/DX2 analytically ! ! D4 179.9986 calculate D2E/DX2 analytically ! ! D5 -179.9978 calculate D2E/DX2 analytically ! ! D6 -179.9913 calculate D2E/DX2 analytically ! ! D7 179.9942 calculate D2E/DX2 analytically ! ! D8 -179.9942 calculate D2E/DX2 analytically ! ! D9 -179.9971 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 1.396291 3 6 0 1.209022 0.000000 2.094377 4 6 0 2.418285 0.000248 1.396260 5 6 0 2.418283 0.000364 0.000175 6 6 0 1.209091 0.000124 -0.698018 7 1 0 -0.940588 -0.000164 -0.542979 8 1 0 -0.940651 -0.000133 1.939180 9 1 0 1.209140 -0.000142 3.180434 10 1 0 3.358731 0.000344 1.939472 11 1 0 3.358802 0.000462 -0.542933 12 1 0 1.209239 0.000171 -1.784083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418263 1.396085 0.000000 6 C 1.396113 2.418270 2.792395 2.418294 1.396287 7 H 1.086063 2.155336 3.402421 3.878488 3.402503 8 H 2.155283 1.086072 2.155268 3.402530 3.878424 9 H 3.402526 2.155270 1.086057 2.155298 3.402364 10 H 3.878482 3.402369 2.155282 1.086057 2.155300 11 H 3.402400 3.878419 3.402493 2.155235 1.086067 12 H 2.155275 3.402504 3.878460 3.402406 2.155310 6 7 8 9 10 6 C 0.000000 7 H 2.155263 0.000000 8 H 3.402382 2.482159 0.000000 9 H 3.878452 4.299434 2.482400 0.000000 10 H 3.402544 4.964545 4.299381 2.482081 0.000000 11 H 2.155298 4.299390 4.964491 4.299362 2.482405 12 H 1.086065 2.482357 4.299385 4.964517 4.299439 11 12 11 H 0.000000 12 H 2.482151 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336136 0.405157 -0.000004 2 6 0 -0.317076 1.359697 -0.000067 3 6 0 1.018928 0.954541 0.000055 4 6 0 1.336101 -0.405269 -0.000008 5 6 0 0.317190 -1.359667 -0.000061 6 6 0 -1.019008 -0.954460 0.000057 7 1 0 -2.375430 0.720436 0.000064 8 1 0 -0.563910 2.417348 -0.000078 9 1 0 1.811650 1.696911 0.000148 10 1 0 2.375468 -0.720284 -0.000008 11 1 0 0.563775 -2.417371 -0.000015 12 1 0 -1.811553 -1.697030 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908695 5.6907075 2.8453943 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654407292 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258204134 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10775192D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.68D+01 5.60D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.06D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.46D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.76D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.40D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.15D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33962 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31822 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54834 0.55040 0.56115 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92466 0.93699 Alpha virt. eigenvalues -- 0.93701 0.95845 1.07892 1.07893 1.12961 Alpha virt. eigenvalues -- 1.12964 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96915 1.97803 1.97804 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07418 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36699 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803178 0.549450 -0.035801 -0.040520 -0.035802 0.549604 2 C 0.549450 4.803160 0.549616 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549616 4.803178 0.549444 -0.035802 -0.040522 4 C -0.040520 -0.035802 0.549444 4.803172 0.549614 -0.035802 5 C -0.035802 -0.040525 -0.035802 0.549614 4.803156 0.549454 6 C 0.549604 -0.035803 -0.040522 -0.035802 0.549454 4.803181 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368559 -0.042252 0.004829 0.000601 0.004829 9 H 0.004828 -0.042250 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042253 0.368562 -0.042249 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368559 -0.042253 12 H -0.042251 0.004829 0.000601 0.004829 -0.042250 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042254 0.004828 0.000601 0.004829 -0.042251 2 C -0.042249 0.368559 -0.042250 0.004829 0.000601 0.004829 3 C 0.004828 -0.042252 0.368561 -0.042253 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368562 -0.042254 0.004829 5 C 0.004829 0.000601 0.004829 -0.042249 0.368559 -0.042250 6 C -0.042251 0.004829 0.000601 0.004828 -0.042253 0.368561 7 H 0.634528 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634544 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634533 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634529 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634545 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634531 Mulliken charges: 1 1 C -0.084423 2 C -0.084414 3 C -0.084428 4 C -0.084420 5 C -0.084414 6 C -0.084428 7 H 0.084424 8 H 0.084417 9 H 0.084421 10 H 0.084424 11 H 0.084417 12 H 0.084422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000003 3 C -0.000006 4 C 0.000004 5 C 0.000003 6 C -0.000005 APT charges: 1 1 C -0.015272 2 C -0.015237 3 C -0.015277 4 C -0.015274 5 C -0.015236 6 C -0.015276 7 H 0.015269 8 H 0.015250 9 H 0.015266 10 H 0.015271 11 H 0.015250 12 H 0.015266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000003 2 C 0.000014 3 C -0.000011 4 C -0.000004 5 C 0.000014 6 C -0.000010 Electronic spatial extent (au): = 458.0731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4721 YY= -31.4731 ZZ= -38.5313 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3524 ZZ= -4.7058 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0017 ZZZ= 0.0001 XYY= -0.0022 XXY= 0.0017 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6755 YYYY= -270.6767 ZZZZ= -39.8988 XXXY= 0.0006 XXXZ= -0.0004 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2257 XXZZ= -60.4101 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 2.032654407292D+02 E-N=-9.439024660883D+02 KE= 2.299466474269D+02 Exact polarizability: 71.763 0.000 71.762 0.000 0.000 21.423 Approx polarizability: 119.407 0.000 119.403 0.000 0.000 32.010 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 --- -13.7859 -12.9853 -11.8579 -0.0006 0.0005 0.0005 Low frequencies --- 414.0701 414.1914 620.9705 Diagonal vibrational polarizability: 0.2794184 0.2795267 4.1580407 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 -- 414.0701 414.1914 620.9705 Red. masses -- 2.9401 2.9400 6.0700 Frc consts -- 0.2970 0.2972 1.3790 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.34 -0.11 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.03 0.09 0.20 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.22 0.04 0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.20 -0.34 0.11 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.03 -0.09 -0.20 0.00 6 6 0.00 0.00 -0.10 0.00 0.00 -0.22 -0.04 -0.22 0.00 7 1 0.00 0.00 -0.31 0.00 0.00 0.42 0.34 -0.10 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.06 -0.23 0.13 0.00 9 1 0.00 0.00 -0.21 0.00 0.00 -0.48 0.27 -0.02 0.00 10 1 0.00 0.00 -0.31 0.00 0.00 0.42 -0.34 0.10 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.06 0.23 -0.13 0.00 12 1 0.00 0.00 -0.21 0.00 0.00 -0.48 -0.27 0.02 0.00 4 5 6 A A A Frequencies -- 620.9879 693.2044 718.2891 Red. masses -- 6.0698 1.0848 3.8705 Frc consts -- 1.3791 0.3071 1.1766 IR Inten -- 0.0000 74.2469 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.14 0.29 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.28 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.05 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.14 -0.29 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.28 0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.06 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.04 0.33 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.15 -0.30 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.06 0.22 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.04 -0.33 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.15 0.30 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.2393 864.2737 973.7444 Red. masses -- 1.2476 1.2476 1.3597 Frc consts -- 0.5490 0.5491 0.7596 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.08 2 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.09 3 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.01 4 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.08 5 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.09 6 6 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.01 7 1 0.00 0.00 0.51 0.00 0.00 -0.25 0.00 0.00 0.47 8 1 0.00 0.00 0.48 0.00 0.00 0.32 0.00 0.00 -0.51 9 1 0.00 0.00 -0.04 0.00 0.00 0.57 0.00 0.00 0.05 10 1 0.00 0.00 -0.51 0.00 0.00 0.25 0.00 0.00 0.47 11 1 0.00 0.00 -0.48 0.00 0.00 -0.32 0.00 0.00 -0.51 12 1 0.00 0.00 0.04 0.00 0.00 -0.57 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 973.8138 1012.4631 1017.8746 Red. masses -- 1.3597 1.2237 6.5559 Frc consts -- 0.7597 0.7391 4.0020 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.28 -0.08 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.06 -0.07 0.28 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.21 -0.20 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.28 -0.08 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.07 0.28 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.21 -0.20 0.00 7 1 0.00 0.00 0.33 0.00 0.00 0.40 0.27 -0.08 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.40 -0.07 0.28 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 0.40 -0.21 -0.20 0.00 10 1 0.00 0.00 0.33 0.00 0.00 -0.40 0.27 -0.08 0.00 11 1 0.00 0.00 0.24 0.00 0.00 0.40 -0.07 0.28 0.00 12 1 0.00 0.00 -0.57 0.00 0.00 -0.40 -0.21 -0.20 0.00 13 14 15 A A A Frequencies -- 1019.9177 1066.3854 1066.4500 Red. masses -- 6.0150 1.6846 1.6844 Frc consts -- 3.6865 1.1287 1.1287 IR Inten -- 0.0000 3.4013 3.4006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.08 0.00 0.04 -0.08 0.00 -0.11 -0.01 0.00 2 6 -0.06 0.27 0.00 -0.08 0.03 0.00 0.01 0.11 0.00 3 6 0.20 0.19 0.00 0.08 0.08 0.00 0.06 -0.06 0.00 4 6 0.26 -0.08 0.00 0.04 -0.08 0.00 -0.11 -0.01 0.00 5 6 0.06 -0.27 0.00 -0.08 0.03 0.00 0.01 0.11 0.00 6 6 -0.20 -0.19 0.00 0.08 0.08 0.00 0.06 -0.06 0.00 7 1 -0.29 0.09 0.00 -0.07 -0.46 0.00 -0.19 -0.26 0.00 8 1 -0.07 0.29 0.00 -0.49 -0.06 0.00 0.21 0.17 0.00 9 1 0.22 0.21 0.00 0.07 0.11 0.00 0.38 -0.39 0.00 10 1 0.29 -0.09 0.00 -0.07 -0.46 0.00 -0.19 -0.26 0.00 11 1 0.07 -0.29 0.00 -0.49 -0.06 0.00 0.21 0.17 0.00 12 1 -0.22 -0.21 0.00 0.07 0.11 0.00 0.38 -0.39 0.00 16 17 18 A A A Frequencies -- 1179.2554 1202.2231 1202.2341 Red. masses -- 1.0792 1.1341 1.1340 Frc consts -- 0.8842 0.9657 0.9657 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.02 0.06 0.00 0.01 0.01 0.00 2 6 0.03 0.01 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 3 6 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.04 0.04 0.00 4 6 -0.01 -0.03 0.00 -0.02 -0.06 0.00 -0.01 -0.01 0.00 5 6 0.03 0.01 0.00 0.04 0.01 0.00 -0.05 -0.01 0.00 6 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.04 -0.04 0.00 7 1 -0.12 -0.39 0.00 0.17 0.55 0.00 0.02 0.06 0.00 8 1 0.40 0.09 0.00 -0.33 -0.07 0.00 0.45 0.11 0.00 9 1 -0.28 0.30 0.00 -0.16 0.17 0.00 -0.36 0.38 0.00 10 1 -0.12 -0.39 0.00 -0.17 -0.55 0.00 -0.02 -0.05 0.00 11 1 0.40 0.09 0.00 0.33 0.07 0.00 -0.45 -0.11 0.00 12 1 -0.28 0.30 0.00 0.16 -0.17 0.00 0.36 -0.38 0.00 19 20 21 A A A Frequencies -- 1356.0667 1380.2453 1524.3927 Red. masses -- 6.7150 1.2476 2.0377 Frc consts -- 7.2754 1.4003 2.7898 IR Inten -- 0.0000 0.0000 6.6149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.28 0.00 -0.02 -0.06 0.00 -0.02 0.13 0.00 2 6 0.29 0.07 0.00 -0.06 -0.01 0.00 0.14 0.00 0.00 3 6 -0.20 0.21 0.00 -0.04 0.04 0.00 -0.05 -0.08 0.00 4 6 -0.09 -0.28 0.00 0.02 0.06 0.00 -0.02 0.13 0.00 5 6 0.29 0.07 0.00 0.06 0.01 0.00 0.14 0.00 0.00 6 6 -0.20 0.21 0.00 0.04 -0.04 0.00 -0.05 -0.08 0.00 7 1 0.08 0.27 0.00 0.12 0.39 0.00 -0.19 -0.38 0.00 8 1 -0.28 -0.06 0.00 0.39 0.09 0.00 -0.48 -0.16 0.00 9 1 0.19 -0.21 0.00 0.28 -0.29 0.00 -0.14 -0.02 0.00 10 1 0.08 0.27 0.00 -0.12 -0.39 0.00 -0.19 -0.38 0.00 11 1 -0.28 -0.06 0.00 -0.39 -0.09 0.00 -0.48 -0.16 0.00 12 1 0.19 -0.21 0.00 -0.28 0.29 0.00 -0.13 -0.02 0.00 22 23 24 A A A Frequencies -- 1524.4456 1653.0292 1653.1368 Red. masses -- 2.0378 5.4011 5.4024 Frc consts -- 2.7903 8.6955 8.6987 IR Inten -- 6.6183 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.05 0.32 0.00 0.17 0.05 0.00 2 6 -0.03 -0.10 0.00 -0.04 -0.16 0.00 -0.32 -0.04 0.00 3 6 -0.11 0.10 0.00 -0.09 0.25 0.00 0.24 -0.09 0.00 4 6 0.10 0.07 0.00 -0.05 -0.32 0.00 -0.17 -0.05 0.00 5 6 -0.03 -0.10 0.00 0.04 0.16 0.00 0.32 0.04 0.00 6 6 -0.11 0.10 0.00 0.09 -0.25 0.00 -0.23 0.09 0.00 7 1 -0.01 -0.34 0.00 -0.16 -0.36 0.00 0.12 -0.16 0.00 8 1 0.22 -0.06 0.00 0.12 -0.14 0.00 0.39 0.13 0.00 9 1 0.35 -0.40 0.00 0.29 -0.14 0.00 -0.10 0.29 0.00 10 1 -0.01 -0.34 0.00 0.16 0.36 0.00 -0.12 0.17 0.00 11 1 0.22 -0.06 0.00 -0.13 0.14 0.00 -0.39 -0.13 0.00 12 1 0.35 -0.40 0.00 -0.29 0.15 0.00 0.10 -0.29 0.00 25 26 27 A A A Frequencies -- 3174.3643 3183.8736 3183.9845 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4320 6.4957 6.4961 IR Inten -- 0.0005 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 2 6 0.01 -0.03 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 4 6 -0.03 0.01 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 5 6 0.01 -0.03 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.03 0.03 0.00 7 1 0.39 -0.12 0.00 0.28 -0.09 0.00 0.47 -0.14 0.00 8 1 -0.09 0.40 0.00 -0.13 0.56 0.00 0.00 -0.01 0.00 9 1 -0.30 -0.28 0.00 -0.20 -0.19 0.00 0.37 0.34 0.00 10 1 0.39 -0.12 0.00 -0.28 0.09 0.00 -0.47 0.14 0.00 11 1 -0.09 0.40 0.00 0.13 -0.56 0.00 0.00 0.01 0.00 12 1 -0.30 -0.28 0.00 0.20 0.19 0.00 -0.37 -0.34 0.00 28 29 30 A A A Frequencies -- 3199.5356 3199.6468 3210.1748 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6063 6.6067 6.6772 IR Inten -- 46.5651 46.5375 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 2 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 3 6 0.02 0.01 0.00 0.03 0.03 0.00 -0.03 -0.03 0.00 4 6 -0.03 0.00 0.00 0.04 -0.01 0.00 -0.04 0.01 0.00 5 6 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 6 6 0.02 0.01 0.00 0.03 0.03 0.00 0.03 0.03 0.00 7 1 0.29 -0.08 0.00 -0.47 0.15 0.00 -0.39 0.12 0.00 8 1 0.13 -0.56 0.00 0.01 -0.01 0.00 -0.09 0.39 0.00 9 1 -0.21 -0.19 0.00 -0.37 -0.35 0.00 0.30 0.28 0.00 10 1 0.29 -0.08 0.00 -0.47 0.14 0.00 0.39 -0.12 0.00 11 1 0.13 -0.56 0.00 0.01 -0.01 0.00 0.09 -0.39 0.00 12 1 -0.21 -0.19 0.00 -0.37 -0.35 0.00 -0.30 -0.28 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 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 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.12925 317.13828 634.26753 X 0.99939 0.03506 0.00000 Y -0.03506 0.99939 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27312 0.27311 0.13656 Rotational constants (GHZ): 5.69087 5.69071 2.84539 Zero-point vibrational energy 264180.2 (Joules/Mol) 63.14059 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.75 595.93 893.44 893.46 997.37 (Kelvin) 1033.46 1243.45 1243.50 1401.00 1401.10 1456.71 1464.49 1467.43 1534.29 1534.38 1696.68 1729.73 1729.74 1951.08 1985.86 2193.26 2193.33 2378.34 2378.49 4567.20 4580.88 4581.04 4603.41 4603.57 4618.72 Zero-point correction= 0.100621 (Hartree/Particle) Thermal correction to Energy= 0.105012 Thermal correction to Enthalpy= 0.105956 Thermal correction to Gibbs Free Energy= 0.073158 Sum of electronic and zero-point Energies= -232.157583 Sum of electronic and thermal Energies= -232.153192 Sum of electronic and thermal Enthalpies= -232.152248 Sum of electronic and thermal Free Energies= -232.185046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.896 17.152 69.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.118 11.190 4.390 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.439 0.912 Q Log10(Q) Ln(Q) Total Bot 0.223683D-33 -33.650367 -77.482833 Total V=0 0.428499D+13 12.631950 29.086140 Vib (Bot) 0.912891D-46 -46.039581 -106.010053 Vib (Bot) 1 0.425971D+00 -0.370620 -0.853383 Vib (Bot) 2 0.425808D+00 -0.370787 -0.853768 Vib (V=0) 0.174878D+01 0.242736 0.558920 Vib (V=0) 1 0.115685D+01 0.063277 0.145701 Vib (V=0) 2 0.115674D+01 0.063237 0.145609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904118D+05 4.956225 11.412130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021948 -0.000002510 0.000095782 2 6 -0.000020940 -0.000013960 -0.000101025 3 6 0.000103211 0.000010766 -0.000058381 4 6 -0.000117375 -0.000000461 0.000065229 5 6 -0.000070406 -0.000014946 -0.000060589 6 6 0.000076829 0.000014782 0.000055381 7 1 -0.000166294 0.000003507 -0.000099689 8 1 -0.000158246 0.000000197 0.000104623 9 1 -0.000012336 0.000002634 0.000197841 10 1 0.000179735 -0.000001198 0.000084635 11 1 0.000169986 0.000004372 -0.000091107 12 1 -0.000006111 -0.000003183 -0.000192700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197841 RMS 0.000090907 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000141( 1) 3 C 2 0.000288( 2) 1 0.000457( 12) 4 C 3 0.000141( 3) 2 0.000451( 13) 1 -0.000057( 22) 0 5 C 4 0.000152( 4) 3 0.000275( 14) 2 -0.000031( 23) 0 6 C 1 0.000130( 5) 2 0.000227( 15) 3 -0.000032( 24) 0 7 H 1 0.000194( 6) 6 -0.000007( 16) 5 -0.000006( 25) 0 8 H 2 0.000189( 7) 1 0.000024( 17) 6 0.000000( 26) 0 9 H 3 0.000198( 8) 2 -0.000025( 18) 1 -0.000005( 27) 0 10 H 4 0.000198( 9) 3 0.000034( 19) 2 0.000002( 28) 0 11 H 5 0.000193( 10) 4 -0.000013( 20) 3 -0.000008( 29) 0 12 H 6 0.000193( 11) 1 -0.000013( 21) 2 -0.000006( 30) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000456904 RMS 0.000176598 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 --- 0.03210 0.03620 0.05590 0.06994 0.07136 Eigenvalues --- 0.08444 0.12822 0.15383 0.16766 0.19266 Eigenvalues --- 0.19465 0.22743 0.24340 0.24618 0.29548 Eigenvalues --- 0.35197 0.35396 0.35635 0.35813 0.35878 Eigenvalues --- 0.36032 0.40528 0.42223 0.46122 0.49680 Eigenvalues --- 0.51242 0.56389 1.83362 2.63245 24.94650 Angle between quadratic step and forces= 53.12 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.63861 0.00014 0.00000 0.00008 0.00008 2.63869 B2 2.63822 0.00029 0.00000 0.00046 0.00046 2.63868 B3 2.63864 0.00014 0.00000 0.00005 0.00005 2.63870 B4 2.63822 0.00015 0.00000 0.00047 0.00047 2.63869 B5 2.63827 0.00013 0.00000 0.00043 0.00043 2.63870 B6 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 B7 2.05238 0.00019 0.00000 0.00052 0.00052 2.05289 B8 2.05235 0.00020 0.00000 0.00054 0.00054 2.05289 B9 2.05235 0.00020 0.00000 0.00054 0.00054 2.05289 B10 2.05237 0.00019 0.00000 0.00052 0.00052 2.05289 B11 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 A1 2.09443 0.00046 0.00000 -0.00002 -0.00002 2.09441 A2 2.09439 0.00045 0.00000 -0.00001 -0.00001 2.09439 A3 2.09436 0.00028 0.00000 0.00003 0.00003 2.09440 A4 2.09436 0.00023 0.00000 0.00002 0.00002 2.09439 A5 2.09448 -0.00001 0.00000 -0.00008 -0.00008 2.09440 A6 2.09424 0.00002 0.00000 0.00015 0.00015 2.09439 A7 2.09454 -0.00003 0.00000 -0.00014 -0.00014 2.09440 A8 2.09423 0.00003 0.00000 0.00017 0.00017 2.09440 A9 2.09447 -0.00001 0.00000 -0.00008 -0.00008 2.09439 A10 2.09450 -0.00001 0.00000 -0.00010 -0.00010 2.09440 D1 0.00021 -0.00006 0.00000 -0.00021 -0.00021 0.00000 D2 -0.00011 -0.00003 0.00000 0.00011 0.00011 0.00000 D3 -0.00010 -0.00003 0.00000 0.00010 0.00010 0.00000 D4 3.14157 -0.00001 0.00000 0.00002 0.00002 3.14159 D5 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D6 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D7 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D8 -3.14149 -0.00001 0.00000 -0.00010 -0.00010 -3.14159 D9 -3.14154 -0.00001 0.00000 -0.00005 -0.00005 -3.14159 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-4.617805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP87|Freq|RB3LYP|6-31G(d,p)|C6H6|CH2712|19 -Oct-2014|1||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||Title Card Required||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,D7,0|H,5,B10,4,A9,3,D8,0|H ,6,B11,1,A10,2,D9,0||B1=1.39629072|B2=1.39608734|B3=1.39631056|B4=1.39 60849|B5=1.39611261|B6=1.08606274|B7=1.08607201|B8=1.08605722|B9=1.086 05668|B10=1.08606731|B11=1.08606456|A1=120.00202827|A2=119.99975436|A3 =119.99813569|A4=119.99818364|A5=120.0050347|A6=119.9910691|A7=120.008 22981|A8=119.99054123|A9=120.00441608|A10=120.00599255|D1=0.01175187|D 2=-0.0062548|D3=-0.00587606|D4=179.9986127|D5=-179.99777981|D6=-179.99 134982|D7=179.99415707|D8=-179.99421241|D9=-179.99713636||Version=EM64 W-G09RevD.01|State=1-A|HF=-232.2582041|RMSD=8.945e-009|RMSF=9.091e-005 |ZeroPoint=0.1006209|Thermal=0.1050117|Dipole=0.0000018,-0.0000407,0.0 000035|DipoleDeriv=0.0807312,0.0000322,0.0854618,0.0000553,-0.1086351, 0.0000483,0.0854979,0.0000221,-0.0179117,0.0808228,0.0000042,-0.085494 2,0.0000398,-0.1086357,-0.000029,-0.0854826,-0.0000047,-0.0178972,-0.0 672859,0.0000019,0.0000116,-0.0000029,-0.1086335,-0.0000259,-0.0000388 ,-0.0000532,0.1300873,0.0807387,0.0000272,0.0854344,0.0000461,-0.10863 52,0.0000077,0.0855061,0.0000042,-0.0179268,0.0808369,0.0000343,-0.085 4646,-0.0000392,-0.1086344,0.0000356,-0.0854895,-0.000014,-0.0179119,- 0.0672869,0.000008,0.0000067,0.0000112,-0.1086345,-0.0000835,-0.000008 6,0.0000055,0.1300932,-0.075747,-0.0000224,-0.0767654,-0.0000323,0.108 6377,-0.0000299,-0.0767527,-0.0000115,0.0129172,-0.07579,-0.0000154,0. 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00000003,0.00078420,-0.00325414,-0.00000055,0.00075639,0.00304814,0.00 000119,-0.01171018,0.00003798,0.00001067,-0.33820056,0.00022854,-0.000 00013,0.00088732,-0.00017496,-0.00000003,-0.00070480,-0.00000008,0.,-0 .00008413,0.00017522,0.00000011,-0.00070465,-0.00022848,-0.00000015,0. 00088702,-0.00004173,-0.00001180,0.35903683||-0.00002195,0.00000251,-0 .00009578,0.00002094,0.00001396,0.00010102,-0.00010321,-0.00001077,0.0 0005838,0.00011737,0.00000046,-0.00006523,0.00007041,0.00001495,0.0000 6059,-0.00007683,-0.00001478,-0.00005538,0.00016629,-0.00000351,0.0000 9969,0.00015825,-0.00000020,-0.00010462,0.00001234,-0.00000263,-0.0001 9784,-0.00017973,0.00000120,-0.00008463,-0.00016999,-0.00000437,0.0000 9111,0.00000611,0.00000318,0.00019270|||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 5 minutes 9.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 19 14:04:10 2014.