Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1240. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{freq gauche 3 linkag e}.chk Default route: MaxDisk=10GB --------------------------------------- # 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=-5,140=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 2.34634 -0.9513 0.14562 C 1.70698 0.13048 -0.30167 H 3.09087 -1.4671 -0.45517 H 2.15199 -1.36015 1.13528 C 0.66747 0.90787 0.45978 H 1.93416 0.5022 -1.30333 C -0.71383 0.94452 -0.24276 H 0.55321 0.49125 1.46808 H 1.01224 1.94576 0.57926 H -1.36594 1.65318 0.28277 H -0.57379 1.34248 -1.26005 C -1.38377 -0.40038 -0.31747 C -2.58639 -0.68342 0.18463 H -0.81566 -1.18748 -0.81416 H -3.1858 0.0692 0.69404 H -3.02219 -1.67596 0.10448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346338 -0.951296 0.145621 2 6 0 1.706984 0.130479 -0.301674 3 1 0 3.090866 -1.467099 -0.455170 4 1 0 2.151992 -1.360152 1.135282 5 6 0 0.667475 0.907867 0.459784 6 1 0 1.934163 0.502195 -1.303333 7 6 0 -0.713825 0.944523 -0.242760 8 1 0 0.553215 0.491249 1.468077 9 1 0 1.012236 1.945756 0.579256 10 1 0 -1.365937 1.653179 0.282768 11 1 0 -0.573787 1.342481 -1.260045 12 6 0 -1.383766 -0.400385 -0.317465 13 6 0 -2.586388 -0.683418 0.184628 14 1 0 -0.815663 -1.187482 -0.814155 15 1 0 -3.185804 0.069205 0.694041 16 1 0 -3.022187 -1.675957 0.104479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333823 0.000000 3 H 1.086888 2.119185 0.000000 4 H 1.088284 2.117748 1.849989 0.000000 5 C 2.524632 1.504902 3.514318 2.793564 0.000000 6 H 2.093321 1.092293 2.436280 3.076139 2.208540 7 C 3.620714 2.554693 4.509624 3.927268 1.550129 8 H 2.654264 2.143212 3.738138 2.468709 1.096942 9 H 3.218816 2.133997 4.127750 3.540796 1.100158 10 H 4.536858 3.478941 5.490335 4.709859 2.172922 11 H 3.970446 2.754876 4.687349 4.524565 2.165048 12 C 3.798898 3.136049 4.602084 3.941220 2.554061 13 C 4.940148 4.396813 5.766690 4.879955 3.632564 14 H 3.312885 2.891955 3.932941 3.554869 2.865852 15 H 5.652148 4.993453 6.563345 5.543448 3.950442 16 H 5.417369 5.078704 6.142169 5.285302 4.518406 6 7 8 9 10 6 H 0.000000 7 C 2.886574 0.000000 8 H 3.096425 2.176651 0.000000 9 H 2.545184 2.158116 1.765303 0.000000 10 H 3.838117 1.097098 2.537358 2.414376 0.000000 11 H 2.645329 1.101295 3.072032 2.502486 1.761904 12 C 3.577043 1.504387 2.781199 3.471212 2.139561 13 C 4.904599 2.517806 3.589456 4.474191 2.637957 14 H 3.264329 2.209595 3.146514 3.885870 3.094414 15 H 5.512807 2.784683 3.841551 4.599800 2.447455 16 H 5.593897 3.509420 4.397690 5.442315 3.722647 11 12 13 14 15 11 H 0.000000 12 C 2.140585 0.000000 13 C 3.200298 1.333606 0.000000 14 H 2.580317 1.090396 2.094544 0.000000 15 H 3.501759 2.119198 1.088688 3.077578 0.000000 16 H 4.119169 2.118854 1.086958 2.439517 1.849309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.346338 -0.951296 0.145621 2 6 0 1.706984 0.130479 -0.301674 3 1 0 3.090866 -1.467099 -0.455170 4 1 0 2.151992 -1.360152 1.135282 5 6 0 0.667475 0.907867 0.459784 6 1 0 1.934163 0.502195 -1.303333 7 6 0 -0.713825 0.944523 -0.242760 8 1 0 0.553215 0.491249 1.468077 9 1 0 1.012236 1.945756 0.579256 10 1 0 -1.365937 1.653179 0.282768 11 1 0 -0.573787 1.342481 -1.260045 12 6 0 -1.383766 -0.400385 -0.317465 13 6 0 -2.586388 -0.683418 0.184628 14 1 0 -0.815663 -1.187482 -0.814155 15 1 0 -3.185804 0.069205 0.694041 16 1 0 -3.022187 -1.675957 0.104479 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057624 1.8562654 1.6103311 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792761185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.611329339 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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=1111111111111111 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=19573711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.97D+01 4.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D+00 5.47D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.19D-02 2.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-08 1.88D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.81D-12 3.60D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.76D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 62.29 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51558 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77959 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007559 0.684269 0.364646 0.369255 -0.035079 -0.047392 2 C 0.684269 4.767296 -0.024837 -0.034785 0.402617 0.366366 3 H 0.364646 -0.024837 0.568992 -0.043572 0.005031 -0.008274 4 H 0.369255 -0.034785 -0.043572 0.570651 -0.012320 0.006123 5 C -0.035079 0.402617 0.005031 -0.012320 5.052026 -0.058211 6 H -0.047392 0.366366 -0.008274 0.006123 -0.058211 0.612345 7 C -0.001487 -0.046794 -0.000124 0.000224 0.344350 -0.001344 8 H -0.006400 -0.039244 0.000060 0.006851 0.365763 0.005396 9 H 0.000964 -0.034318 -0.000211 0.000149 0.359605 -0.002071 10 H -0.000091 0.004308 0.000003 -0.000008 -0.029086 -0.000071 11 H 0.000216 -0.005499 0.000004 0.000022 -0.045820 0.004442 12 C 0.000576 -0.003544 -0.000029 0.000022 -0.046181 -0.000439 13 C 0.000122 0.000197 0.000001 -0.000009 -0.000981 -0.000007 14 H 0.002269 0.008092 0.000036 0.000054 -0.003506 0.000132 15 H -0.000001 0.000009 0.000000 0.000000 0.000134 0.000000 16 H 0.000002 0.000002 0.000000 0.000000 -0.000119 0.000000 7 8 9 10 11 12 1 C -0.001487 -0.006400 0.000964 -0.000091 0.000216 0.000576 2 C -0.046794 -0.039244 -0.034318 0.004308 -0.005499 -0.003544 3 H -0.000124 0.000060 -0.000211 0.000003 0.000004 -0.000029 4 H 0.000224 0.006851 0.000149 -0.000008 0.000022 0.000022 5 C 0.344350 0.365763 0.359605 -0.029086 -0.045820 -0.046181 6 H -0.001344 0.005396 -0.002071 -0.000071 0.004442 -0.000439 7 C 5.066794 -0.036372 -0.037634 0.363186 0.365010 0.395991 8 H -0.036372 0.589717 -0.033752 -0.002256 0.005776 -0.002275 9 H -0.037634 -0.033752 0.604318 -0.003733 -0.002237 0.005399 10 H 0.363186 -0.002256 -0.003733 0.596557 -0.034637 -0.039719 11 H 0.365010 0.005776 -0.002237 -0.034637 0.606817 -0.036259 12 C 0.395991 -0.002275 0.005399 -0.039719 -0.036259 4.771146 13 C -0.034875 0.001506 -0.000035 -0.006152 0.000224 0.685400 14 H -0.058080 0.000036 0.000061 0.005396 -0.001114 0.366789 15 H -0.012368 0.000049 -0.000015 0.007215 0.000193 -0.034917 16 H 0.005046 -0.000046 0.000003 0.000048 -0.000217 -0.026045 13 14 15 16 1 C 0.000122 0.002269 -0.000001 0.000002 2 C 0.000197 0.008092 0.000009 0.000002 3 H 0.000001 0.000036 0.000000 0.000000 4 H -0.000009 0.000054 0.000000 0.000000 5 C -0.000981 -0.003506 0.000134 -0.000119 6 H -0.000007 0.000132 0.000000 0.000000 7 C -0.034875 -0.058080 -0.012368 0.005046 8 H 0.001506 0.000036 0.000049 -0.000046 9 H -0.000035 0.000061 -0.000015 0.000003 10 H -0.006152 0.005396 0.007215 0.000048 11 H 0.000224 -0.001114 0.000193 -0.000217 12 C 0.685400 0.366789 -0.034917 -0.026045 13 C 5.009172 -0.045464 0.367732 0.366551 14 H -0.045464 0.593643 0.005910 -0.007781 15 H 0.367732 0.005910 0.577876 -0.044167 16 H 0.366551 -0.007781 -0.044167 0.569431 Mulliken charges: 1 1 C -0.339427 2 C -0.044134 3 H 0.138275 4 H 0.137343 5 C -0.298223 6 H 0.123005 7 C -0.311522 8 H 0.145189 9 H 0.143505 10 H 0.139040 11 H 0.143079 12 C -0.035917 13 C -0.343383 14 H 0.133529 15 H 0.132350 16 H 0.137291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063808 2 C 0.078871 5 C -0.009529 7 C -0.029403 12 C 0.097611 13 C -0.073742 APT charges: 1 1 C -0.099533 2 C 0.059698 3 H 0.018839 4 H 0.019580 5 C 0.112985 6 H -0.012110 7 C 0.129756 8 H -0.036791 9 H -0.066378 10 H -0.055221 11 H -0.050410 12 C 0.030903 13 C -0.088668 14 H 0.008775 15 H 0.012981 16 H 0.015594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061115 2 C 0.047587 5 C 0.009816 7 C 0.024125 12 C 0.039678 13 C -0.060093 Electronic spatial extent (au): = 790.1881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0771 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9399 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0823 YYYY= -212.0991 ZZZZ= -92.1655 XXXY= -9.6280 XXXZ= -24.4501 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792761185D+02 E-N=-9.733602865106D+02 KE= 2.322205812306D+02 Exact polarizability: 76.084 -4.910 62.774 -7.923 -2.914 48.000 Approx polarizability: 97.945 -8.329 90.993 -13.022 -8.121 70.397 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 --- -4.4009 0.0006 0.0007 0.0008 7.2547 8.2791 Low frequencies --- 75.0362 103.1975 125.5604 Diagonal vibrational polarizability: 3.1667262 1.3945184 2.2300408 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 -- 75.0054 103.1853 125.5603 Red. masses -- 2.9176 2.0936 2.1118 Frc consts -- 0.0097 0.0131 0.0196 IR Inten -- 0.0127 0.0867 0.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.11 -0.02 0.14 0.06 0.10 0.05 0.02 -0.04 2 6 0.02 -0.02 -0.04 -0.07 -0.12 -0.03 0.09 0.08 0.08 3 1 0.25 0.17 -0.06 0.12 0.03 0.10 0.18 0.17 -0.01 4 1 0.40 0.16 0.03 0.32 0.23 0.20 -0.11 -0.20 -0.16 5 6 0.01 -0.09 0.02 -0.02 -0.07 -0.02 -0.07 -0.10 0.04 6 1 -0.13 -0.07 -0.09 -0.25 -0.28 -0.13 0.25 0.30 0.19 7 6 0.00 -0.08 0.04 -0.03 0.06 0.02 0.02 -0.06 -0.14 8 1 0.05 -0.12 0.01 -0.02 -0.07 -0.02 -0.20 -0.25 -0.03 9 1 -0.01 -0.09 0.04 0.05 -0.09 0.00 -0.14 -0.10 0.25 10 1 0.04 -0.02 0.00 0.00 0.00 0.14 0.01 0.03 -0.27 11 1 0.01 -0.14 0.02 -0.05 0.19 0.07 0.16 -0.14 -0.15 12 6 -0.07 -0.05 0.11 -0.07 0.08 -0.15 -0.08 -0.01 -0.08 13 6 -0.20 0.12 -0.11 0.04 -0.02 0.06 -0.01 0.07 0.13 14 1 -0.03 -0.16 0.33 -0.19 0.18 -0.44 -0.20 -0.05 -0.18 15 1 -0.25 0.24 -0.33 0.16 -0.12 0.36 0.14 0.12 0.23 16 1 -0.27 0.15 -0.06 0.01 0.01 -0.06 -0.09 0.10 0.22 4 5 6 A A A Frequencies -- 262.2198 344.2175 402.6986 Red. masses -- 2.0236 1.9813 1.9726 Frc consts -- 0.0820 0.1383 0.1885 IR Inten -- 0.2085 2.6535 0.5246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 -0.05 0.03 -0.03 0.10 -0.09 -0.07 2 6 0.17 0.06 -0.03 -0.06 0.04 0.03 0.01 -0.04 0.15 3 1 0.11 -0.04 0.22 -0.25 -0.09 -0.17 -0.02 0.04 -0.32 4 1 -0.29 -0.04 -0.01 0.16 0.14 0.06 0.33 -0.26 -0.09 5 6 0.09 0.03 -0.11 0.04 0.09 0.08 0.03 0.13 0.03 6 1 0.42 0.13 0.05 -0.29 -0.09 -0.07 -0.05 -0.05 0.12 7 6 -0.03 -0.05 0.10 0.06 -0.15 0.04 0.01 0.02 -0.05 8 1 0.21 0.13 -0.06 0.13 0.22 0.14 0.01 0.43 0.15 9 1 0.00 0.08 -0.22 -0.06 0.14 -0.11 0.04 0.16 -0.29 10 1 0.04 -0.13 0.30 -0.04 -0.21 -0.01 0.03 0.16 -0.21 11 1 -0.24 0.09 0.13 0.09 -0.12 0.05 0.11 -0.16 -0.10 12 6 -0.10 -0.02 -0.03 0.03 -0.13 -0.09 -0.09 0.05 0.01 13 6 -0.10 -0.02 0.00 0.02 0.10 0.00 -0.07 -0.09 0.00 14 1 -0.23 0.04 -0.26 -0.16 -0.13 -0.30 -0.13 0.08 -0.09 15 1 0.01 -0.08 0.22 0.32 0.21 0.19 -0.15 -0.23 0.12 16 1 -0.20 0.04 -0.20 -0.31 0.24 -0.09 0.04 -0.12 -0.14 7 8 9 A A A Frequencies -- 463.3215 618.0711 689.5418 Red. masses -- 1.7934 1.4233 1.5159 Frc consts -- 0.2268 0.3204 0.4247 IR Inten -- 0.4020 4.6604 11.6008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.02 0.00 -0.03 0.00 -0.02 0.04 0.00 2 6 0.02 0.06 -0.08 0.11 0.06 0.03 -0.09 -0.03 -0.04 3 1 -0.21 -0.20 0.08 -0.35 -0.33 -0.18 0.25 0.23 0.17 4 1 -0.07 0.32 0.13 0.24 0.18 0.13 -0.23 -0.07 -0.09 5 6 0.09 -0.03 0.06 0.04 0.02 0.02 0.06 -0.01 0.06 6 1 -0.15 -0.05 -0.16 -0.13 -0.17 -0.11 0.05 0.17 0.07 7 6 0.12 -0.02 -0.03 -0.03 0.01 -0.03 0.06 -0.03 0.04 8 1 0.11 -0.21 -0.01 -0.01 -0.10 -0.03 0.25 0.24 0.18 9 1 0.03 -0.03 0.24 -0.10 0.05 0.16 0.10 0.01 -0.29 10 1 0.16 0.21 -0.29 -0.01 -0.12 0.18 0.05 -0.01 0.00 11 1 0.32 -0.27 -0.10 -0.09 0.25 0.06 0.27 0.07 0.11 12 6 -0.07 0.05 0.04 -0.06 -0.01 -0.10 -0.07 0.02 -0.12 13 6 -0.07 -0.08 0.00 -0.02 -0.02 0.03 -0.01 -0.02 0.02 14 1 -0.15 0.07 -0.08 0.06 -0.10 0.19 0.04 -0.09 0.17 15 1 -0.16 -0.26 0.15 -0.14 0.08 -0.26 -0.15 0.06 -0.25 16 1 0.05 -0.12 -0.21 0.14 -0.12 0.43 0.19 -0.14 0.44 10 11 12 A A A Frequencies -- 841.2849 850.6237 938.9299 Red. masses -- 2.0042 1.9448 1.3436 Frc consts -- 0.8357 0.8291 0.6979 IR Inten -- 2.5888 1.3290 38.9998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.02 -0.02 0.02 0.02 0.01 0.00 0.00 2 6 -0.06 0.05 0.10 -0.09 -0.04 0.01 0.00 0.00 0.00 3 1 -0.17 0.21 -0.24 0.13 0.28 -0.03 -0.01 -0.06 0.02 4 1 0.16 -0.10 -0.01 0.03 -0.18 -0.05 -0.05 0.02 -0.01 5 6 -0.02 -0.10 -0.13 0.11 0.11 0.00 0.00 0.00 0.01 6 1 -0.09 0.00 0.08 0.07 -0.02 0.05 -0.02 0.02 0.00 7 6 0.15 -0.09 -0.03 0.09 0.10 -0.09 0.00 0.00 -0.01 8 1 -0.12 0.02 -0.09 -0.17 -0.25 -0.18 -0.01 0.03 0.02 9 1 -0.13 -0.05 -0.22 0.34 -0.02 0.46 0.00 0.00 -0.03 10 1 0.35 -0.23 0.40 0.06 -0.13 0.19 0.00 -0.02 0.01 11 1 -0.16 0.22 0.05 -0.21 0.33 -0.03 0.01 0.04 0.01 12 6 0.00 0.07 0.03 -0.02 -0.12 0.00 -0.02 0.01 -0.04 13 6 0.01 0.04 0.01 -0.07 -0.06 0.02 0.07 -0.04 0.15 14 1 -0.13 -0.05 0.06 -0.13 -0.19 -0.02 0.00 -0.02 0.02 15 1 -0.24 -0.18 0.03 0.01 0.02 0.02 -0.29 0.17 -0.59 16 1 0.28 -0.07 -0.16 -0.24 0.01 0.05 -0.29 0.18 -0.62 13 14 15 A A A Frequencies -- 940.3287 956.3445 976.6146 Red. masses -- 1.3474 1.4654 1.4585 Frc consts -- 0.7019 0.7897 0.8196 IR Inten -- 35.3778 2.5077 2.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.07 -0.08 0.03 0.04 -0.01 0.00 0.06 2 6 -0.04 -0.03 -0.01 0.00 0.04 0.05 -0.01 -0.02 -0.04 3 1 -0.52 -0.38 -0.30 -0.12 0.31 -0.26 -0.01 0.27 -0.17 4 1 -0.46 -0.41 -0.26 0.31 -0.13 0.05 0.14 -0.35 -0.06 5 6 0.01 -0.01 -0.01 0.04 -0.08 -0.09 0.02 0.10 -0.02 6 1 0.02 0.02 0.02 0.09 -0.11 0.02 0.22 -0.28 -0.08 7 6 0.00 0.02 0.00 -0.02 0.05 0.06 -0.04 -0.10 0.07 8 1 0.02 0.00 0.00 0.20 -0.10 -0.08 0.15 -0.29 -0.17 9 1 0.04 -0.02 -0.03 0.06 -0.08 -0.09 -0.12 0.10 0.34 10 1 0.02 0.04 -0.01 0.13 0.32 -0.11 -0.19 -0.07 -0.16 11 1 0.02 -0.01 0.00 0.14 -0.19 -0.01 0.03 -0.25 0.01 12 6 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.05 -0.04 13 6 -0.01 -0.01 -0.01 0.00 -0.07 0.00 0.04 0.06 0.02 14 1 0.02 0.02 -0.01 0.22 0.17 -0.05 -0.08 -0.01 -0.01 15 1 0.05 0.03 0.01 0.26 0.23 -0.14 -0.21 -0.08 -0.09 16 1 -0.05 0.00 0.06 -0.36 0.07 0.17 0.31 -0.05 -0.06 16 17 18 A A A Frequencies -- 1031.0970 1041.2424 1043.1758 Red. masses -- 1.7601 1.0910 1.3590 Frc consts -- 1.1025 0.6969 0.8713 IR Inten -- 3.4445 5.6291 16.0717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 2 6 -0.06 -0.02 0.01 -0.02 -0.02 -0.01 -0.05 -0.05 -0.05 3 1 -0.22 -0.03 -0.16 -0.05 -0.11 0.00 -0.18 -0.20 -0.09 4 1 0.25 0.19 0.13 0.08 0.14 0.06 0.30 0.22 0.16 5 6 0.15 -0.08 0.05 -0.01 0.02 -0.01 -0.08 0.05 -0.03 6 1 0.31 0.39 0.25 0.16 0.18 0.11 0.56 0.34 0.23 7 6 -0.14 -0.01 -0.08 0.02 -0.01 0.02 0.08 0.00 0.06 8 1 0.22 0.00 0.09 -0.11 0.00 -0.02 -0.15 -0.03 -0.07 9 1 0.35 -0.12 -0.12 0.00 0.01 0.02 -0.14 0.06 0.05 10 1 -0.24 -0.12 -0.06 0.08 0.03 0.04 0.08 0.04 0.00 11 1 -0.21 -0.02 -0.09 -0.04 -0.10 -0.02 0.16 0.02 0.07 12 6 0.01 0.00 0.01 0.03 -0.01 0.06 -0.02 0.00 -0.04 13 6 0.02 0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 14 1 -0.04 -0.05 0.04 -0.28 0.21 -0.64 0.14 -0.09 0.28 15 1 -0.09 -0.11 0.09 -0.15 0.14 -0.40 0.08 -0.03 0.13 16 1 0.18 0.00 -0.17 0.10 -0.08 0.31 -0.10 0.03 -0.06 19 20 21 A A A Frequencies -- 1111.6251 1164.1892 1248.8238 Red. masses -- 1.5181 1.8531 1.3996 Frc consts -- 1.1053 1.4797 1.2860 IR Inten -- 3.2952 3.8250 1.3356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.02 0.00 -0.04 0.05 -0.02 -0.05 2 6 0.05 0.01 -0.06 0.00 0.03 0.10 -0.09 0.00 0.11 3 1 -0.09 0.13 -0.15 0.00 -0.15 0.07 0.10 -0.19 0.17 4 1 0.18 -0.15 0.01 -0.11 0.17 0.01 -0.13 0.15 0.00 5 6 -0.08 -0.05 0.03 -0.02 0.00 -0.13 0.04 0.02 -0.08 6 1 0.21 -0.18 -0.10 -0.23 0.10 0.07 -0.07 0.07 0.14 7 6 0.01 0.11 -0.02 0.00 0.08 0.14 -0.04 -0.01 -0.03 8 1 0.26 0.08 0.12 -0.15 -0.07 -0.16 0.56 -0.33 -0.17 9 1 -0.10 -0.01 -0.19 0.49 -0.19 0.03 -0.38 0.14 0.09 10 1 -0.21 -0.04 -0.09 -0.09 0.23 -0.20 -0.01 0.00 -0.01 11 1 0.44 0.39 0.15 0.11 -0.24 0.02 0.35 0.25 0.12 12 6 0.05 -0.10 0.04 0.00 -0.11 -0.07 0.01 0.00 0.03 13 6 -0.03 0.03 0.01 0.01 0.07 0.02 -0.01 -0.01 0.00 14 1 -0.28 -0.21 -0.16 -0.17 -0.30 0.02 0.00 0.03 -0.03 15 1 -0.19 -0.11 0.03 -0.25 -0.15 0.03 0.01 0.00 0.02 16 1 0.09 -0.02 -0.08 0.28 -0.05 -0.08 -0.04 0.01 -0.02 22 23 24 A A A Frequencies -- 1278.1687 1332.7869 1337.1158 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5013 1.6794 0.9810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.05 0.06 0.00 0.04 -0.06 2 6 -0.02 -0.01 -0.03 0.01 0.01 -0.05 -0.01 -0.01 0.05 3 1 0.03 0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 4 1 0.02 -0.06 -0.01 0.17 -0.23 0.03 -0.16 0.22 -0.02 5 6 0.05 -0.01 0.04 0.02 -0.01 -0.02 -0.02 -0.01 0.03 6 1 0.01 0.04 0.00 -0.39 0.48 0.03 0.38 -0.45 -0.01 7 6 -0.05 0.05 -0.01 0.01 0.03 0.02 0.00 0.02 0.00 8 1 0.00 0.05 0.06 0.03 -0.03 -0.03 0.14 0.01 0.06 9 1 -0.46 0.16 0.02 -0.22 0.07 -0.01 0.01 -0.02 -0.01 10 1 0.57 0.48 0.18 -0.13 0.00 -0.09 0.09 0.08 0.04 11 1 -0.18 -0.13 -0.10 -0.11 -0.05 -0.03 -0.18 -0.11 -0.07 12 6 0.00 -0.10 -0.04 -0.02 0.04 0.02 -0.04 0.04 0.02 13 6 0.01 0.06 0.01 0.05 -0.04 -0.03 0.06 -0.03 -0.04 14 1 0.04 -0.09 -0.02 -0.46 -0.34 0.13 -0.47 -0.35 0.15 15 1 -0.11 -0.08 0.05 0.21 0.12 -0.08 0.26 0.14 -0.08 16 1 0.19 -0.02 -0.11 -0.02 -0.01 0.01 0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1360.6802 1377.3394 1472.8901 Red. masses -- 1.3156 1.3649 1.1755 Frc consts -- 1.4351 1.5256 1.5025 IR Inten -- 1.5369 8.4876 1.5379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.02 -0.02 2 6 -0.01 0.03 -0.01 -0.01 -0.03 0.03 -0.05 0.07 0.00 3 1 0.01 -0.14 0.10 0.00 0.06 -0.04 0.09 -0.36 0.40 4 1 0.13 -0.12 0.01 -0.12 0.13 0.00 0.32 -0.34 -0.09 5 6 -0.13 0.01 0.03 0.07 -0.06 -0.01 0.03 -0.01 0.02 6 1 -0.04 0.07 0.00 0.08 -0.10 0.03 0.14 -0.16 -0.05 7 6 0.08 0.03 -0.02 0.09 0.09 0.05 -0.03 0.00 0.00 8 1 0.71 -0.12 0.07 -0.08 0.03 0.01 -0.16 -0.09 -0.05 9 1 0.21 -0.09 0.01 -0.53 0.14 -0.08 0.04 0.00 -0.17 10 1 0.05 -0.03 0.03 -0.46 -0.20 -0.23 0.05 -0.05 0.15 11 1 -0.49 -0.17 -0.18 -0.36 -0.19 -0.13 0.11 -0.16 -0.04 12 6 0.00 -0.01 -0.02 0.04 -0.01 -0.03 0.05 0.03 -0.02 13 6 -0.01 0.01 0.01 -0.03 0.00 0.02 0.02 0.00 -0.01 14 1 0.13 0.08 -0.03 0.10 0.03 -0.04 -0.11 -0.12 0.03 15 1 -0.08 -0.04 0.01 -0.21 -0.14 0.04 -0.23 -0.23 0.05 16 1 0.00 0.00 0.03 -0.14 0.03 0.11 -0.31 0.11 0.18 28 29 30 A A A Frequencies -- 1479.4758 1509.2079 1515.1722 Red. masses -- 1.1904 1.1075 1.1158 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6002 9.4420 2.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 3 1 -0.06 0.26 -0.28 0.01 -0.04 0.04 0.02 -0.12 0.13 4 1 -0.22 0.24 0.07 0.04 -0.03 -0.01 0.11 -0.10 -0.03 5 6 -0.03 0.02 -0.01 0.00 -0.03 -0.05 0.01 -0.04 -0.06 6 1 -0.10 0.12 0.03 0.01 0.01 0.00 0.06 -0.03 0.00 7 6 -0.04 -0.01 -0.01 -0.01 0.07 -0.02 0.00 -0.05 0.01 8 1 0.14 0.06 0.04 0.09 0.38 0.14 0.07 0.51 0.19 9 1 0.06 -0.02 0.15 -0.06 -0.04 0.40 -0.02 -0.09 0.53 10 1 0.15 0.01 0.17 -0.07 -0.34 0.43 0.01 0.22 -0.33 11 1 0.09 -0.12 -0.03 0.31 -0.41 -0.15 -0.18 0.32 0.12 12 6 0.07 0.05 -0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 13 6 0.03 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 14 1 -0.15 -0.15 0.04 0.05 0.03 0.01 -0.03 -0.01 -0.01 15 1 -0.33 -0.33 0.07 0.10 0.09 -0.01 -0.07 -0.07 0.00 16 1 -0.45 0.17 0.26 0.12 -0.05 -0.08 -0.09 0.04 0.06 31 32 33 A A A Frequencies -- 1731.8576 1732.9715 3011.9711 Red. masses -- 4.4553 4.4663 1.0671 Frc consts -- 7.8733 7.9029 5.7037 IR Inten -- 6.8854 6.1271 26.2977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.29 -0.11 -0.04 0.07 -0.03 0.00 0.00 0.00 2 6 0.22 -0.33 0.08 0.05 -0.08 0.02 0.00 0.00 0.00 3 1 -0.11 -0.13 0.41 -0.03 -0.03 0.09 0.00 0.00 0.00 4 1 0.34 -0.24 -0.27 0.08 -0.05 -0.06 0.00 0.00 0.00 5 6 -0.04 0.05 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 6 1 -0.28 0.21 0.21 -0.06 0.05 0.05 0.00 0.00 -0.01 7 6 0.01 0.01 0.00 -0.05 -0.04 0.01 -0.01 0.04 -0.06 8 1 0.13 -0.11 -0.04 0.06 -0.01 0.00 0.00 0.00 -0.02 9 1 -0.10 0.06 0.04 -0.01 0.00 0.03 0.07 0.22 0.02 10 1 -0.02 -0.03 0.03 0.13 0.13 0.01 0.19 -0.20 -0.17 11 1 0.04 0.01 0.00 -0.06 -0.09 -0.02 -0.13 -0.32 0.85 12 6 -0.08 -0.03 0.03 0.35 0.15 -0.13 0.00 0.00 0.00 13 6 0.07 0.02 -0.03 -0.32 -0.09 0.13 0.00 0.00 0.00 14 1 0.05 0.08 0.01 -0.17 -0.37 -0.02 0.01 -0.01 0.00 15 1 -0.05 -0.11 -0.01 0.20 0.45 0.03 0.00 0.01 0.00 16 1 -0.05 0.08 0.04 0.21 -0.34 -0.19 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3022.9953 3072.8624 3082.1512 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7377 6.0878 6.1398 IR Inten -- 36.1545 26.1175 25.4654 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 5 6 -0.02 -0.06 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 6 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.03 0.05 -0.13 7 6 0.00 -0.01 0.02 0.04 -0.04 -0.05 0.02 -0.01 -0.03 8 1 -0.05 -0.16 0.35 0.04 0.14 -0.33 -0.09 -0.32 0.77 9 1 0.28 0.84 0.08 0.08 0.23 0.03 -0.09 -0.26 -0.04 10 1 0.02 -0.03 -0.02 -0.51 0.56 0.42 -0.23 0.24 0.18 11 1 0.03 0.08 -0.21 -0.02 -0.09 0.20 -0.02 -0.08 0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 0.04 -0.05 -0.03 0.02 -0.02 -0.02 15 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3131.6922 3149.8765 3156.8558 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2058 6.2518 IR Inten -- 30.3383 19.6833 5.8954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 2 6 0.02 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 3 1 0.14 -0.09 -0.12 0.00 0.00 0.00 0.41 -0.28 -0.34 4 1 -0.02 -0.03 0.08 0.00 0.00 0.00 -0.15 -0.28 0.70 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.20 -0.33 0.88 0.00 0.00 -0.01 0.04 0.06 -0.17 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 11 1 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 0.27 -0.38 -0.24 -0.03 0.04 0.02 15 1 0.00 0.00 0.00 0.33 -0.44 -0.29 0.02 -0.02 -0.02 16 1 0.00 0.00 0.00 0.22 0.53 0.05 0.01 0.02 0.00 40 41 42 A A A Frequencies -- 3158.8742 3231.8439 3235.0908 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8632 6.8808 IR Inten -- 5.9405 22.3111 21.7227 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 -0.05 0.01 0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.03 -0.02 -0.02 0.00 0.00 0.00 0.53 -0.37 -0.42 4 1 -0.01 -0.02 0.05 0.00 0.00 0.00 0.11 0.24 -0.56 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.03 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.04 0.05 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.04 -0.01 -0.02 0.00 0.09 0.03 0.00 0.00 0.00 14 1 0.43 -0.59 -0.38 0.07 -0.10 -0.06 0.00 0.00 0.00 15 1 -0.27 0.35 0.23 0.33 -0.41 -0.28 0.00 0.00 0.00 16 1 -0.09 -0.22 -0.02 -0.32 -0.72 -0.06 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.98277 972.243081120.72678 X 0.99995 -0.00724 -0.00659 Y 0.00723 0.99997 -0.00133 Z 0.00660 0.00128 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34102 0.08909 0.07728 Rotational constants (GHZ): 7.10576 1.85627 1.61033 Zero-point vibrational energy 374490.8 (Joules/Mol) 89.50546 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.92 148.46 180.65 377.28 495.25 (Kelvin) 579.39 666.62 889.27 992.10 1210.42 1223.86 1350.91 1352.92 1375.96 1405.13 1483.52 1498.11 1500.90 1599.38 1675.01 1796.78 1839.00 1917.58 1923.81 1957.71 1981.68 2119.16 2128.63 2171.41 2179.99 2491.75 2493.36 4333.55 4349.41 4421.16 4434.52 4505.80 4531.96 4542.01 4544.91 4649.90 4654.57 Zero-point correction= 0.142636 (Hartree/Particle) Thermal correction to Energy= 0.149865 Thermal correction to Enthalpy= 0.150809 Thermal correction to Gibbs Free Energy= 0.111225 Sum of electronic and zero-point Energies= -234.468693 Sum of electronic and thermal Energies= -234.461464 Sum of electronic and thermal Enthalpies= -234.460520 Sum of electronic and thermal Free Energies= -234.500105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.042 25.369 83.313 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.117 Vibrational 92.264 19.407 17.066 Vibration 1 0.599 1.966 4.018 Vibration 2 0.605 1.947 3.393 Vibration 3 0.611 1.928 3.013 Vibration 4 0.670 1.742 1.647 Vibration 5 0.723 1.587 1.193 Vibration 6 0.768 1.464 0.953 Vibration 7 0.821 1.331 0.757 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.692228D-51 -51.159751 -117.799680 Total V=0 0.280626D+15 14.448128 33.268045 Vib (Bot) 0.125767D-63 -63.900434 -147.136187 Vib (Bot) 1 0.274777D+01 0.438981 1.010791 Vib (Bot) 2 0.198768D+01 0.298347 0.686968 Vib (Bot) 3 0.162542D+01 0.210966 0.485768 Vib (Bot) 4 0.739910D+00 -0.130821 -0.301227 Vib (Bot) 5 0.537997D+00 -0.269220 -0.619902 Vib (Bot) 6 0.441729D+00 -0.354844 -0.817059 Vib (Bot) 7 0.366096D+00 -0.436405 -1.004860 Vib (Bot) 8 0.237090D+00 -0.625087 -1.439317 Vib (V=0) 0.509853D+02 1.707445 3.931538 Vib (V=0) 1 0.329289D+01 0.517578 1.191767 Vib (V=0) 2 0.254960D+01 0.406473 0.935938 Vib (V=0) 3 0.220059D+01 0.342539 0.788724 Vib (V=0) 4 0.139301D+01 0.143954 0.331467 Vib (V=0) 5 0.123447D+01 0.091479 0.210639 Vib (V=0) 6 0.116718D+01 0.067137 0.154588 Vib (V=0) 7 0.111970D+01 0.049101 0.113059 Vib (V=0) 8 0.105336D+01 0.022578 0.051989 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188315D+06 5.274886 12.145874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001795 0.000003835 -0.000013617 2 6 -0.000002348 -0.000008314 0.000006960 3 1 -0.000000564 -0.000001250 -0.000000170 4 1 0.000000482 0.000000573 0.000001314 5 6 -0.000000218 -0.000004918 -0.000006426 6 1 -0.000000232 0.000002545 -0.000004984 7 6 0.000000740 -0.000006272 -0.000001911 8 1 0.000000465 0.000001990 0.000002192 9 1 0.000000408 0.000002636 -0.000001959 10 1 0.000001507 0.000002462 0.000001465 11 1 -0.000000123 0.000003781 -0.000002121 12 6 -0.000003742 0.000000150 0.000011097 13 6 0.000008583 -0.000000909 -0.000000494 14 1 0.000000305 -0.000000494 0.000000823 15 1 -0.000000372 0.000002553 0.000003989 16 1 -0.000003096 0.000001630 0.000003840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013617 RMS 0.000004038 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 --- 0.00060 0.00083 0.00136 0.00541 0.00925 Eigenvalues --- 0.01249 0.01501 0.02673 0.03004 0.04655 Eigenvalues --- 0.04721 0.05036 0.05124 0.06208 0.06570 Eigenvalues --- 0.07279 0.08282 0.08589 0.09832 0.10219 Eigenvalues --- 0.12583 0.14230 0.15614 0.16562 0.18277 Eigenvalues --- 0.20009 0.22376 0.23279 0.31847 0.39709 Eigenvalues --- 0.51800 0.57270 0.61986 0.68315 0.74953 Eigenvalues --- 0.77809 0.81941 0.86526 0.95384 0.95937 Eigenvalues --- 1.47878 1.48282 Angle between quadratic step and forces= 84.93 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000008 0.000006 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.43394 0.00000 0.00000 0.00000 0.00000 4.43394 Y1 -1.79769 0.00000 0.00000 0.00000 -0.00001 -1.79770 Z1 0.27518 -0.00001 0.00000 -0.00017 -0.00018 0.27500 X2 3.22573 0.00000 0.00000 0.00004 0.00004 3.22577 Y2 0.24657 -0.00001 0.00000 0.00009 0.00008 0.24665 Z2 -0.57008 0.00001 0.00000 0.00002 0.00002 -0.57007 X3 5.84089 0.00000 0.00000 0.00001 0.00001 5.84090 Y3 -2.77241 0.00000 0.00000 0.00007 0.00007 -2.77235 Z3 -0.86015 0.00000 0.00000 -0.00021 -0.00022 -0.86037 X4 4.06668 0.00000 0.00000 -0.00003 -0.00002 4.06666 Y4 -2.57031 0.00000 0.00000 -0.00014 -0.00014 -2.57045 Z4 2.14537 0.00000 0.00000 -0.00022 -0.00023 2.14514 X5 1.26134 0.00000 0.00000 0.00002 0.00003 1.26137 Y5 1.71562 0.00000 0.00000 0.00001 0.00000 1.71562 Z5 0.86887 -0.00001 0.00000 0.00005 0.00005 0.86892 X6 3.65504 0.00000 0.00000 0.00009 0.00008 3.65512 Y6 0.94901 0.00000 0.00000 0.00029 0.00028 0.94930 Z6 -2.46294 0.00000 0.00000 0.00009 0.00008 -2.46286 X7 -1.34893 0.00000 0.00000 0.00003 0.00003 -1.34890 Y7 1.78489 -0.00001 0.00000 -0.00011 -0.00012 1.78477 Z7 -0.45875 0.00000 0.00000 0.00005 0.00006 -0.45869 X8 1.04542 0.00000 0.00000 0.00006 0.00007 1.04550 Y8 0.92833 0.00000 0.00000 0.00008 0.00007 0.92840 Z8 2.77426 0.00000 0.00000 0.00009 0.00009 2.77436 X9 1.91285 0.00000 0.00000 -0.00006 -0.00006 1.91279 Y9 3.67695 0.00000 0.00000 0.00005 0.00005 3.67699 Z9 1.09464 0.00000 0.00000 -0.00002 -0.00002 1.09462 X10 -2.58125 0.00000 0.00000 0.00004 0.00004 -2.58121 Y10 3.12406 0.00000 0.00000 -0.00004 -0.00005 3.12401 Z10 0.53435 0.00000 0.00000 -0.00003 -0.00002 0.53434 X11 -1.08430 0.00000 0.00000 0.00003 0.00002 -1.08428 Y11 2.53692 0.00000 0.00000 -0.00019 -0.00020 2.53672 Z11 -2.38114 0.00000 0.00000 0.00001 0.00002 -2.38112 X12 -2.61494 0.00000 0.00000 0.00007 0.00007 -2.61487 Y12 -0.75662 0.00000 0.00000 -0.00013 -0.00014 -0.75676 Z12 -0.59992 0.00001 0.00000 0.00025 0.00026 -0.59966 X13 -4.88757 0.00001 0.00000 -0.00012 -0.00012 -4.88768 Y13 -1.29147 0.00000 0.00000 0.00007 0.00005 -1.29142 Z13 0.34890 0.00000 0.00000 -0.00013 -0.00010 0.34879 X14 -1.54138 0.00000 0.00000 0.00023 0.00023 -1.54115 Y14 -2.24402 0.00000 0.00000 -0.00027 -0.00028 -2.24430 Z14 -1.53853 0.00000 0.00000 0.00065 0.00066 -1.53787 X15 -6.02030 0.00000 0.00000 -0.00025 -0.00024 -6.02054 Y15 0.13078 0.00000 0.00000 0.00026 0.00025 0.13103 Z15 1.31155 0.00000 0.00000 -0.00054 -0.00052 1.31103 X16 -5.71111 0.00000 0.00000 -0.00021 -0.00020 -5.71131 Y16 -3.16710 0.00000 0.00000 0.00009 0.00008 -3.16702 Z16 0.19744 0.00000 0.00000 0.00002 0.00004 0.19748 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.986795D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d)|C6H10|YLC11|10-Mar -2014|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,2.34633801,-0.95129575,0.14562099|C,1.70698396,0.13047923,-0.30 1674|H,3.09086607,-1.46709868,-0.45517|H,2.15199199,-1.36015181,1.1352 8196|C,0.66747488,0.90786713,0.45978398|H,1.93416299,0.50219528,-1.303 33297|C,-0.71382509,0.94452307,-0.24276008|H,0.55321486,0.49124908,1.4 6807696|H,1.01223581,1.94575615,0.57925604|H,-1.36593716,1.65317901,0. 28276792|H,-0.57378707,1.34248112,-1.26004506|C,-1.383766,-0.40038496, -0.31746517|C,-2.58638801,-0.68341806,0.18462776|H,-0.81566293,-1.1874 8191,-0.81415517|H,-3.18580408,0.06920488,0.69404076|H,-3.02218695,-1. 67595708,0.1044787||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6113293 |RMSD=8.744e-009|RMSF=4.038e-006|ZeroPoint=0.142636|Thermal=0.1498652| Dipole=0.0595134,0.1407251,-0.0303139|DipoleDeriv=-0.2025173,-0.075333 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you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 16:27:35 2014.