Entering Link 1 = C:\G09W\l1.exe PID= 4312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Oct-2012 ****************************************** --------------------------------------------------- # freq rb3lyp/6-31g(d) scrf=check geom=connectivity --------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,74=-5,116=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; ----------------------- Chair TS Guess_631g_fre ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.95069 1.21857 -0.25422 C 1.43143 -0.00018 0.26012 H 1.31245 2.14507 0.19136 H 0.81445 1.29968 -1.33118 C 0.95006 -1.21882 -0.25418 H 1.8247 -0.00026 1.27725 H 1.31172 -2.1454 0.19133 H 0.814 -1.29991 -1.33117 C -0.95036 1.21881 0.25422 C -1.43143 0.0002 -0.26013 H -1.31188 2.14542 -0.19134 H -0.81408 1.29988 1.33118 C -0.95039 -1.21857 0.25418 H -1.82466 0.00023 -1.27727 H -1.31227 -2.14505 -0.19136 H -0.81442 -1.29969 1.33119 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 0.950685 1.218566 -0.254218 2 6 0 1.431434 -0.000181 0.260120 3 1 0 1.312453 2.145069 0.191355 4 1 0 0.814445 1.299679 -1.331183 5 6 0 0.950062 -1.218819 -0.254176 6 1 0 1.824696 -0.000259 1.277252 7 1 0 1.311721 -2.145403 0.191333 8 1 0 0.814002 -1.299909 -1.331173 9 6 0 -0.950359 1.218813 0.254220 10 6 0 -1.431430 0.000198 -0.260126 11 1 0 -1.311880 2.145418 -0.191340 12 1 0 -0.814079 1.299882 1.331184 13 6 0 -0.950394 -1.218570 0.254182 14 1 0 -1.824660 0.000230 -1.277270 15 1 0 -1.312271 -2.145053 -0.191357 16 1 0 -0.814417 -1.299693 1.331186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407483 0.000000 3 H 1.089871 2.149647 0.000000 4 H 1.088574 2.145357 1.811303 0.000000 5 C 2.437385 1.407586 3.412560 2.742475 0.000000 6 H 2.143555 1.090510 2.458454 3.084539 2.143629 7 H 3.412499 2.149661 4.290472 3.799201 1.089878 8 H 2.742486 2.145397 3.799265 2.599588 1.088582 9 C 1.967861 2.675616 2.445858 2.373726 3.132430 10 C 2.675617 2.909750 3.511866 2.807093 2.675358 11 H 2.445855 3.511863 2.652090 2.556516 4.054432 12 H 2.373711 2.807075 2.556499 3.120944 3.459684 13 C 3.132444 2.675371 4.054441 3.459713 1.967272 14 H 3.198987 3.600794 4.074147 2.942167 3.198732 15 H 4.054486 3.511727 5.043887 4.205746 2.445405 16 H 3.459873 2.807091 4.205850 4.061790 2.373457 6 7 8 9 10 6 H 0.000000 7 H 2.458456 0.000000 8 H 3.084554 1.811245 0.000000 9 C 3.199009 4.054493 3.459827 0.000000 10 C 3.600818 3.511737 2.807024 1.407481 0.000000 11 H 4.074163 5.043894 4.205814 1.089871 2.149649 12 H 2.942178 4.205743 4.061737 1.088575 2.145360 13 C 3.198762 2.445431 2.373407 2.437383 1.407588 14 H 4.454591 4.073993 2.942075 2.143550 1.090510 15 H 4.074005 2.651751 2.556264 3.412494 2.149658 16 H 2.942168 2.556355 3.120882 2.742482 2.145389 11 12 13 14 15 11 H 0.000000 12 H 1.811302 0.000000 13 C 3.412562 2.742465 0.000000 14 H 2.458459 3.084542 2.143632 0.000000 15 H 4.290471 3.799198 1.089876 2.458452 0.000000 16 H 3.799256 2.599575 1.088581 3.084548 1.811251 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 0.950686 -1.218565 0.254218 2 6 0 1.431434 0.000183 -0.260120 3 1 0 1.312455 -2.145068 -0.191355 4 1 0 0.814446 -1.299678 1.331183 5 6 0 0.950061 1.218820 0.254176 6 1 0 1.824696 0.000261 -1.277252 7 1 0 1.311719 2.145404 -0.191333 8 1 0 0.814001 1.299910 1.331173 9 6 0 -0.950358 -1.218814 -0.254220 10 6 0 -1.431430 -0.000199 0.260126 11 1 0 -1.311878 -2.145419 0.191340 12 1 0 -0.814078 -1.299883 -1.331184 13 6 0 -0.950395 1.218569 -0.254182 14 1 0 -1.824660 -0.000232 1.277270 15 1 0 -1.312273 2.145052 0.191357 16 1 0 -0.814418 1.299692 -1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147513 4.0704157 2.4589597 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6203347990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (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 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982826 A.U. after 12 cycles Convg = 0.9236D-08 -V/T = 2.0102 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 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=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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+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= 2.04D+01 8.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.14D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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) (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 -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80653 -0.74814 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54150 -0.46976 -0.44893 -0.43220 Alpha occ. eigenvalues -- -0.40021 -0.37179 -0.36422 -0.35741 -0.34739 Alpha occ. eigenvalues -- -0.33444 -0.26416 -0.19344 Alpha virt. eigenvalues -- -0.01124 0.06354 0.10946 0.11181 0.13039 Alpha virt. eigenvalues -- 0.14653 0.15207 0.15426 0.18924 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22327 0.30421 0.31677 Alpha virt. eigenvalues -- 0.35227 0.35280 0.50254 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57509 0.57627 0.60940 0.62549 Alpha virt. eigenvalues -- 0.63433 0.64912 0.66899 0.74324 0.74743 Alpha virt. eigenvalues -- 0.79547 0.80639 0.81041 0.83899 0.85959 Alpha virt. eigenvalues -- 0.86126 0.87831 0.90599 0.93790 0.94173 Alpha virt. eigenvalues -- 0.94242 0.96057 0.97651 1.04808 1.16512 Alpha virt. eigenvalues -- 1.17989 1.22249 1.24485 1.37511 1.39592 Alpha virt. eigenvalues -- 1.40552 1.52938 1.56345 1.58474 1.71491 Alpha virt. eigenvalues -- 1.73401 1.74574 1.80051 1.80934 1.89227 Alpha virt. eigenvalues -- 1.95338 2.01557 2.04024 2.08501 2.08578 Alpha virt. eigenvalues -- 2.09170 2.24237 2.24535 2.26417 2.27451 Alpha virt. eigenvalues -- 2.28712 2.29586 2.30972 2.47290 2.51665 Alpha virt. eigenvalues -- 2.58643 2.59396 2.76190 2.79152 2.81318 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25299 4.26638 4.42179 Alpha virt. eigenvalues -- 4.42275 4.50728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092033 0.552949 0.359557 0.375423 -0.047588 -0.053262 2 C 0.552949 4.831712 -0.028102 -0.033095 0.552721 0.377859 3 H 0.359557 -0.028102 0.577370 -0.041732 0.005477 -0.007271 4 H 0.375423 -0.033095 -0.041732 0.575603 -0.008055 0.005619 5 C -0.047588 0.552721 0.005477 -0.008055 5.092028 -0.053266 6 H -0.053262 0.377859 -0.007271 0.005619 -0.053266 0.616880 7 H 0.005477 -0.028100 -0.000204 -0.000122 0.359558 -0.007268 8 H -0.008053 -0.033092 -0.000122 0.004809 0.375415 0.005618 9 C 0.148643 -0.040050 -0.009356 -0.023410 -0.021639 -0.001117 10 C -0.040050 -0.055246 0.002172 -0.007673 -0.040071 -0.000544 11 H -0.009356 0.002172 -0.000787 -0.002087 0.000564 -0.000048 12 H -0.023411 -0.007673 -0.002087 0.002409 -0.000151 0.001518 13 C -0.021640 -0.040070 0.000564 -0.000151 0.148951 -0.001116 14 H -0.001117 -0.000544 -0.000048 0.001518 -0.001116 0.000026 15 H 0.000564 0.002174 -0.000002 -0.000044 -0.009388 -0.000048 16 H -0.000151 -0.007673 -0.000044 0.000066 -0.023436 0.001519 7 8 9 10 11 12 1 C 0.005477 -0.008053 0.148643 -0.040050 -0.009356 -0.023411 2 C -0.028100 -0.033092 -0.040050 -0.055246 0.002172 -0.007673 3 H -0.000204 -0.000122 -0.009356 0.002172 -0.000787 -0.002087 4 H -0.000122 0.004809 -0.023410 -0.007673 -0.002087 0.002409 5 C 0.359558 0.375415 -0.021639 -0.040071 0.000564 -0.000151 6 H -0.007268 0.005618 -0.001117 -0.000544 -0.000048 0.001518 7 H 0.577385 -0.041723 0.000564 0.002174 -0.000002 -0.000044 8 H -0.041723 0.575631 -0.000151 -0.007674 -0.000044 0.000066 9 C 0.000564 -0.000151 5.092028 0.552950 0.359557 0.375422 10 C 0.002174 -0.007674 0.552950 4.831715 -0.028102 -0.033096 11 H -0.000002 -0.000044 0.359557 -0.028102 0.577369 -0.041731 12 H -0.000044 0.000066 0.375422 -0.033096 -0.041731 0.575605 13 C -0.009386 -0.023439 -0.047588 0.552720 0.005477 -0.008055 14 H -0.000048 0.001519 -0.053262 0.377859 -0.007270 0.005619 15 H -0.000787 -0.002090 0.005477 -0.028101 -0.000204 -0.000122 16 H -0.002089 0.002412 -0.008053 -0.033092 -0.000122 0.004809 13 14 15 16 1 C -0.021640 -0.001117 0.000564 -0.000151 2 C -0.040070 -0.000544 0.002174 -0.007673 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000151 0.001518 -0.000044 0.000066 5 C 0.148951 -0.001116 -0.009388 -0.023436 6 H -0.001116 0.000026 -0.000048 0.001519 7 H -0.009386 -0.000048 -0.000787 -0.002089 8 H -0.023439 0.001519 -0.002090 0.002412 9 C -0.047588 -0.053262 0.005477 -0.008053 10 C 0.552720 0.377859 -0.028101 -0.033092 11 H 0.005477 -0.007270 -0.000204 -0.000122 12 H -0.008055 0.005619 -0.000122 0.004809 13 C 5.092032 -0.053267 0.359558 0.375415 14 H -0.053267 0.616881 -0.007268 0.005618 15 H 0.359558 -0.007268 0.577385 -0.041722 16 H 0.375415 0.005618 -0.041722 0.575626 Mulliken atomic charges: 1 1 C -0.330021 2 C -0.045943 3 H 0.144614 4 H 0.150922 5 C -0.330004 6 H 0.114900 7 H 0.144615 8 H 0.150916 9 C -0.330018 10 C -0.045943 11 H 0.144614 12 H 0.150921 13 C -0.330005 14 H 0.114899 15 H 0.144616 16 H 0.150917 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034485 2 C 0.068957 5 C -0.034473 9 C -0.034483 10 C 0.068956 13 C -0.034473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126237 2 C -0.199553 3 H -0.001732 4 H -0.029321 5 C 0.126286 6 H 0.009221 7 H -0.001790 8 H -0.029350 9 C 0.126242 10 C -0.199559 11 H -0.001731 12 H -0.029321 13 C 0.126287 14 H 0.009222 15 H -0.001791 16 H -0.029347 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095184 2 C -0.190332 3 H 0.000000 4 H 0.000000 5 C 0.095147 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095190 10 C -0.190337 11 H 0.000000 12 H 0.000000 13 C 0.095148 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3869 YY= -35.5155 ZZ= -36.3867 XY= -0.0009 XZ= -1.6728 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2906 YY= 2.5809 ZZ= 1.7097 XY= -0.0009 XZ= -1.6728 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0011 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0002 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0207 YYYY= -319.8464 ZZZZ= -91.2810 XXXY= -0.0061 XXXZ= -10.2349 YYYX= -0.0011 YYYZ= -0.0011 ZZZX= -1.4129 ZZZY= -0.0003 XXYY= -111.4077 XXZZ= -73.1146 YYZZ= -70.6304 XXYZ= -0.0006 YYXZ= -3.3157 ZZXY= -0.0004 N-N= 2.306203347990D+02 E-N=-1.003376017574D+03 KE= 2.321953996393D+02 Exact polarizability: 72.877 -0.001 75.900 -6.021 -0.001 53.219 Approx polarizability: 136.613 0.002 119.571 -14.521 -0.002 78.953 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 --- -565.7218 -0.0011 -0.0008 -0.0004 22.1315 27.3921 Low frequencies --- 39.7935 194.5086 267.7944 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.7218 194.5085 267.7615 Red. masses -- 10.4679 2.1448 7.9641 Frc consts -- 1.9739 0.0478 0.3364 IR Inten -- 0.0803 0.8650 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 0.14 0.04 0.04 5 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 10 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 12 1 0.11 0.03 0.01 0.17 0.20 -0.14 -0.14 0.04 -0.04 13 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 14 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 16 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.5503 387.7111 439.3007 Red. masses -- 1.9543 4.2983 1.7816 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2860 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 2 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 4 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 5 6 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.03 0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 9 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 10 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 11 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 12 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 13 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 15 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.03 -0.27 16 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 487.0512 518.3560 780.0526 Red. masses -- 1.5353 2.7519 1.3929 Frc consts -- 0.2146 0.4356 0.4994 IR Inten -- 1.2352 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 4 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 5 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 7 1 0.00 0.03 0.23 -0.06 0.01 0.04 0.27 0.01 0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 9 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 10 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 12 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 13 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 15 1 0.00 -0.03 0.23 0.06 0.01 -0.04 -0.27 0.01 -0.16 16 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.4125 828.4636 882.7102 Red. masses -- 1.7485 1.1727 1.1205 Frc consts -- 0.6452 0.4742 0.5144 IR Inten -- 168.1545 0.0007 30.3138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 2 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 3 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 4 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 5 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 6 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 7 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 8 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 10 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 11 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 12 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 13 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 14 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 15 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 16 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.4950 988.6838 989.7855 Red. masses -- 1.2571 1.6865 1.1774 Frc consts -- 0.6551 0.9713 0.6796 IR Inten -- 1.1098 0.0000 18.7987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 2 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 3 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 4 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 5 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 7 1 0.19 -0.19 -0.16 -0.25 -0.14 -0.27 0.19 0.07 0.18 8 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.24 -0.07 -0.05 9 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 10 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 11 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.18 12 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 13 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 15 1 -0.19 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 16 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.24 0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1108 1036.6661 1053.3064 Red. masses -- 1.0373 1.6542 1.2825 Frc consts -- 0.6138 1.0474 0.8384 IR Inten -- 0.0000 0.2403 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 4 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 5 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.38 -0.25 -0.05 8 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 9 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 11 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 12 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 13 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.38 -0.25 0.05 16 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1055.9509 1127.1102 1127.3568 Red. masses -- 1.0491 1.2298 1.2093 Frc consts -- 0.6892 0.9205 0.9056 IR Inten -- 1.4612 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.02 -0.03 0.05 2 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 3 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.08 -0.04 0.01 4 1 0.41 0.12 0.09 0.34 0.06 0.04 0.43 -0.02 0.12 5 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 6 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 7 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 8 1 -0.41 0.12 -0.09 -0.32 0.06 -0.04 0.44 0.02 0.12 9 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.04 10 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 11 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 12 1 -0.41 0.12 -0.09 0.32 -0.06 0.04 -0.44 -0.02 -0.12 13 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.02 0.03 -0.05 14 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 15 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.08 0.04 -0.01 16 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.7970 1259.8817 1271.6668 Red. masses -- 1.3811 1.4096 1.8633 Frc consts -- 1.0965 1.3183 1.7753 IR Inten -- 0.5091 1.4939 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 5 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 -0.41 0.11 -0.06 0.18 -0.22 -0.02 0.20 -0.39 -0.02 9 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 10 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 12 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 13 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 16 1 -0.41 -0.11 -0.06 -0.18 -0.22 0.02 -0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.0101 1301.6556 1439.4851 Red. masses -- 1.2889 2.0178 1.4090 Frc consts -- 1.2775 2.0143 1.7202 IR Inten -- 0.0000 1.7113 0.5842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 4 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 5 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 12 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 13 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 16 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5312 1549.4657 1550.4569 Red. masses -- 1.2274 1.2599 1.2369 Frc consts -- 1.5681 1.7822 1.7519 IR Inten -- 0.0000 7.3307 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.03 2 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 3 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 4 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 5 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 6 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 7 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 8 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 9 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.03 10 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 11 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 12 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 13 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 16 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1555.9738 1609.4011 3127.9472 Red. masses -- 1.6149 2.9385 1.0583 Frc consts -- 2.3036 4.4844 6.1009 IR Inten -- 0.0022 0.0000 0.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.29 0.15 4 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.33 5 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.01 7 1 0.01 0.07 0.28 0.03 -0.01 -0.22 0.12 0.31 -0.16 8 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.35 9 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.29 0.15 12 1 0.11 0.34 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.33 13 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.01 15 1 -0.01 0.07 -0.28 0.03 0.01 -0.22 0.12 -0.31 -0.16 16 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.35 34 35 36 A A A Frequencies -- 3128.9999 3132.1459 3132.7221 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1060 6.1114 6.1295 IR Inten -- 25.2284 52.6163 0.1748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 2 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 0.12 -0.32 -0.16 0.11 -0.28 -0.14 -0.12 0.31 0.16 4 1 -0.05 -0.02 0.31 -0.05 -0.02 0.33 0.05 0.02 -0.30 5 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 6 1 -0.08 0.00 0.20 0.01 0.00 -0.01 0.11 0.00 -0.28 7 1 0.11 0.30 -0.15 -0.12 -0.31 0.16 -0.11 -0.28 0.14 8 1 -0.04 0.01 0.28 0.06 -0.02 -0.37 0.04 -0.01 -0.26 9 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 10 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 11 1 0.12 0.32 -0.16 -0.11 -0.28 0.14 0.12 0.31 -0.16 12 1 -0.05 0.02 0.31 0.05 -0.02 -0.33 -0.05 0.02 0.30 13 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 14 1 -0.08 0.00 0.20 -0.01 0.00 0.02 -0.11 0.00 0.28 15 1 0.11 -0.30 -0.15 0.12 -0.31 -0.16 0.11 -0.28 -0.14 16 1 -0.04 -0.01 0.28 -0.06 -0.02 0.37 -0.04 -0.01 0.26 37 38 39 A A A Frequencies -- 3143.9400 3145.1943 3196.4941 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3396 6.3306 6.7115 IR Inten -- 21.7869 0.0001 11.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.11 -0.30 -0.14 4 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.31 0.15 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.35 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.11 -0.30 0.14 12 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.31 -0.15 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.35 40 41 42 A A A Frequencies -- 3199.8222 3200.6196 3202.8535 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7225 6.7233 6.7213 IR Inten -- 0.0025 0.0268 62.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 0.30 0.14 -0.11 0.29 0.14 0.11 -0.29 -0.14 4 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.11 -0.29 0.14 0.11 0.30 -0.14 0.10 0.28 -0.13 8 1 -0.05 0.03 0.33 0.05 -0.03 -0.36 0.05 -0.03 -0.34 9 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.11 0.30 -0.14 -0.11 -0.29 0.14 0.11 0.29 -0.14 12 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 13 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.11 -0.29 -0.14 0.11 -0.30 -0.14 0.10 -0.28 -0.13 16 1 0.05 0.03 -0.33 0.05 0.03 -0.36 0.05 0.03 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 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 -- 399.74322 443.38007 733.94501 X 0.99990 -0.00010 -0.01410 Y 0.00010 1.00000 0.00000 Z 0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11801 Rotational constants (GHZ): 4.51475 4.07042 2.45896 1 imaginary frequencies ignored. Zero-point vibrational energy 372956.2 (Joules/Mol) 89.13867 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.85 385.25 540.33 557.83 632.05 (Kelvin) 700.76 745.80 1122.32 1138.66 1191.97 1270.02 1353.16 1422.49 1424.08 1441.81 1491.53 1515.47 1519.28 1621.66 1622.01 1670.13 1812.69 1829.64 1866.11 1872.79 2071.10 2118.64 2229.33 2230.76 2238.70 2315.57 4500.41 4501.93 4506.45 4507.28 4523.42 4525.23 4599.04 4603.82 4604.97 4608.19 Zero-point correction= 0.142052 (Hartree/Particle) Thermal correction to Energy= 0.147973 Thermal correction to Enthalpy= 0.148917 Thermal correction to Gibbs Free Energy= 0.113166 Sum of electronic and zero-point Energies= -234.414931 Sum of electronic and thermal Energies= -234.409010 Sum of electronic and thermal Enthalpies= -234.408066 Sum of electronic and thermal Free Energies= -234.443817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.281 75.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.077 17.320 9.748 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.885998D-52 -52.052567 -119.855465 Total V=0 0.193399D+14 13.286454 30.593191 Vib (Bot) 0.234789D-64 -64.629321 -148.814512 Vib (Bot) 1 0.102725D+01 0.011676 0.026884 Vib (Bot) 2 0.722588D+00 -0.141109 -0.324916 Vib (Bot) 3 0.482934D+00 -0.316112 -0.727875 Vib (Bot) 4 0.463811D+00 -0.333659 -0.768278 Vib (Bot) 5 0.393733D+00 -0.404798 -0.932082 Vib (Bot) 6 0.341303D+00 -0.466860 -1.074984 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165185 Vib (V=0) 0.512507D+01 0.709700 1.634144 Vib (V=0) 1 0.164247D+01 0.215498 0.496202 Vib (V=0) 2 0.137871D+01 0.139473 0.321149 Vib (V=0) 3 0.119514D+01 0.077420 0.178267 Vib (V=0) 4 0.118200D+01 0.072617 0.167206 Vib (V=0) 5 0.113642D+01 0.055538 0.127880 Vib (V=0) 6 0.110538D+01 0.043513 0.100191 Vib (V=0) 7 0.108929D+01 0.037143 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129109D+06 5.110957 11.768413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050338 -0.000035908 -0.000016591 2 6 0.000062701 0.000019620 -0.000025166 3 1 -0.000016275 0.000004604 0.000006799 4 1 -0.000018264 0.000014620 0.000004736 5 6 -0.000026248 0.000013831 -0.000008308 6 1 -0.000056076 -0.000000101 0.000024247 7 1 -0.000015648 -0.000004406 0.000005607 8 1 -0.000007372 -0.000012143 0.000001798 9 6 -0.000049932 -0.000035225 0.000017824 10 6 -0.000062051 0.000019043 0.000025791 11 1 0.000016290 0.000004647 -0.000007316 12 1 0.000016755 0.000014246 -0.000005050 13 6 0.000025529 0.000016147 0.000005836 14 1 0.000055544 -0.000000258 -0.000024373 15 1 0.000014276 -0.000005342 -0.000004363 16 1 0.000010434 -0.000013374 -0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062701 RMS 0.000025033 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 --- -0.13820 0.00299 0.00951 0.01196 0.01294 Eigenvalues --- 0.01680 0.01963 0.02363 0.03261 0.03548 Eigenvalues --- 0.03835 0.04352 0.04706 0.04982 0.05140 Eigenvalues --- 0.06648 0.06960 0.07656 0.08582 0.08921 Eigenvalues --- 0.08999 0.14200 0.15228 0.15232 0.15895 Eigenvalues --- 0.16168 0.19142 0.21006 0.27680 0.32600 Eigenvalues --- 0.41573 0.49403 0.61266 0.64823 0.80469 Eigenvalues --- 0.90082 0.90441 0.90917 1.02073 1.08374 Eigenvalues --- 1.09677 1.19423 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X9 X1 X5 X13 Z9 1 0.48156 -0.48155 0.48144 -0.48143 -0.08758 Z1 Z5 Z13 Y2 Y10 1 0.08758 -0.08755 0.08754 -0.07128 -0.07128 Angle between quadratic step and forces= 48.88 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000006 -0.000001 0.000000 0.000052 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.79653 0.00005 0.00000 0.00024 0.00021 1.79675 Y1 2.30276 -0.00004 0.00000 -0.00013 -0.00013 2.30262 Z1 -0.48040 -0.00002 0.00000 -0.00041 -0.00050 -0.48090 X2 2.70502 0.00006 0.00000 0.00003 0.00006 2.70508 Y2 -0.00034 0.00002 0.00000 0.00006 0.00005 -0.00029 Z2 0.49156 -0.00003 0.00000 -0.00034 -0.00048 0.49108 X3 2.48018 -0.00002 0.00000 -0.00082 -0.00080 2.47938 Y3 4.05359 0.00000 0.00000 0.00008 0.00007 4.05366 Z3 0.36161 0.00001 0.00000 -0.00005 -0.00017 0.36143 X4 1.53908 -0.00002 0.00000 -0.00044 -0.00057 1.53851 Y4 2.45604 0.00001 0.00000 0.00023 0.00022 2.45626 Z4 -2.51557 0.00000 0.00000 -0.00028 -0.00036 -2.51593 X5 1.79536 -0.00003 0.00000 -0.00032 -0.00034 1.79502 Y5 -2.30323 0.00001 0.00000 0.00001 0.00001 -2.30323 Z5 -0.48032 -0.00001 0.00000 -0.00029 -0.00038 -0.48071 X6 3.44818 -0.00006 0.00000 -0.00240 -0.00227 3.44591 Y6 -0.00049 0.00000 0.00000 0.00003 0.00002 -0.00047 Z6 2.41366 0.00002 0.00000 0.00062 0.00045 2.41410 X7 2.47879 -0.00002 0.00000 -0.00064 -0.00063 2.47817 Y7 -4.05422 0.00000 0.00000 -0.00004 -0.00005 -4.05427 Z7 0.36157 0.00001 0.00000 -0.00007 -0.00020 0.36136 X8 1.53824 -0.00001 0.00000 -0.00018 -0.00031 1.53793 Y8 -2.45647 -0.00001 0.00000 -0.00023 -0.00024 -2.45671 Z8 -2.51555 0.00000 0.00000 -0.00031 -0.00039 -2.51594 X9 -1.79592 -0.00005 0.00000 -0.00024 -0.00021 -1.79613 Y9 2.30322 -0.00004 0.00000 -0.00011 -0.00012 2.30310 Z9 0.48041 0.00002 0.00000 0.00041 0.00050 0.48091 X10 -2.70501 -0.00006 0.00000 -0.00004 -0.00007 -2.70508 Y10 0.00037 0.00002 0.00000 0.00007 0.00006 0.00044 Z10 -0.49157 0.00003 0.00000 0.00035 0.00049 -0.49108 X11 -2.47909 0.00002 0.00000 0.00083 0.00081 -2.47829 Y11 4.05425 0.00000 0.00000 0.00008 0.00008 4.05433 Z11 -0.36158 -0.00001 0.00000 0.00003 0.00016 -0.36142 X12 -1.53839 0.00002 0.00000 0.00041 0.00054 -1.53784 Y12 2.45642 0.00001 0.00000 0.00025 0.00024 2.45666 Z12 2.51557 -0.00001 0.00000 0.00029 0.00037 2.51594 X13 -1.79598 0.00003 0.00000 0.00033 0.00036 -1.79563 Y13 -2.30276 0.00002 0.00000 0.00002 0.00002 -2.30275 Z13 0.48033 0.00001 0.00000 0.00027 0.00036 0.48070 X14 -3.44811 0.00006 0.00000 0.00233 0.00220 -3.44590 Y14 0.00043 0.00000 0.00000 0.00004 0.00004 0.00047 Z14 -2.41369 -0.00002 0.00000 -0.00059 -0.00041 -2.41410 X15 -2.47983 0.00001 0.00000 0.00060 0.00058 -2.47925 Y15 -4.05356 -0.00001 0.00000 -0.00004 -0.00004 -4.05360 Z15 -0.36161 0.00000 0.00000 0.00011 0.00023 -0.36138 X16 -1.53903 0.00001 0.00000 0.00030 0.00044 -1.53859 Y16 -2.45606 -0.00001 0.00000 -0.00023 -0.00024 -2.45630 Z16 2.51558 0.00000 0.00000 0.00028 0.00036 2.51593 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002270 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-2.685254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-275|Freq|RB3LYP|6-31G(d)|C6H10|XT810|31-Oct-2012|0||# fr eq rb3lyp/6-31g(d) scrf=check geom=connectivity||Chair TS Guess_631g_f re||0,1|C,0.950685,1.218566,-0.254218|C,1.431434,-0.000181,0.26012|H,1 .312453,2.145069,0.191355|H,0.814445,1.299679,-1.331183|C,0.950062,-1. 218819,-0.254176|H,1.824696,-0.000259,1.277252|H,1.311721,-2.145403,0. 191333|H,0.814002,-1.299909,-1.331173|C,-0.950359,1.218813,0.25422|C,- 1.43143,0.000198,-0.260126|H,-1.31188,2.145418,-0.19134|H,-0.814079,1. 299882,1.331184|C,-0.950394,-1.21857,0.254182|H,-1.82466,0.00023,-1.27 727|H,-1.312271,-2.145053,-0.191357|H,-0.814417,-1.299693,1.331186||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-234.5569828|RMSD=9.236e-009|RMSF= 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 10:50:17 2012.