Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12472. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Jmol\DFT optchair.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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 0.94918 -1.21827 0.25417 H 1.31097 -2.14516 -0.19073 H 0.81391 -1.29909 1.33134 C 1.43154 0.00028 -0.26028 H 1.82289 0.00013 -1.27818 C 0.951 1.21871 0.25436 H 0.81422 1.29963 1.33129 H 1.31206 2.14565 -0.19095 C -0.94863 -1.21868 -0.25414 H -1.31014 -2.1457 0.19071 H -0.8132 -1.29947 -1.3313 C -1.43156 -0.00032 0.26024 H -1.82315 -0.00064 1.27803 C -0.9515 1.21833 -0.25434 H -0.8147 1.29938 -1.33126 H -1.31299 2.14508 0.191 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 0.949176 -1.218274 0.254168 2 1 0 1.310965 -2.145159 -0.190730 3 1 0 0.813911 -1.299094 1.331344 4 6 0 1.431541 0.000277 -0.260283 5 1 0 1.822888 0.000131 -1.278175 6 6 0 0.950997 1.218708 0.254362 7 1 0 0.814221 1.299633 1.331293 8 1 0 1.312056 2.145647 -0.190954 9 6 0 -0.948630 -1.218681 -0.254143 10 1 0 -1.310136 -2.145698 0.190713 11 1 0 -0.813200 -1.299472 -1.331299 12 6 0 -1.431559 -0.000324 0.260242 13 1 0 -1.823154 -0.000642 1.278034 14 6 0 -0.951503 1.218326 -0.254342 15 1 0 -0.814695 1.299383 -1.331256 16 1 0 -1.312994 2.145084 0.191003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089927 0.000000 3 H 1.088640 1.810966 0.000000 4 C 1.407907 2.149947 2.145486 0.000000 5 H 2.143819 2.459039 3.084738 1.090530 0.000000 6 C 2.436983 3.412226 2.741899 1.407251 2.143314 7 H 2.741946 3.798671 2.598727 2.145349 3.084710 8 H 3.412591 4.290806 3.798918 2.149813 2.458910 9 C 1.964700 2.442980 2.372085 2.674156 3.196163 10 H 2.443078 2.648711 2.555260 3.510755 4.071616 11 H 2.371976 2.555027 3.120442 2.806294 2.939515 12 C 2.674199 3.510717 2.806457 2.910032 3.599743 13 H 3.196364 4.071722 2.939886 3.599925 4.452845 14 C 3.131802 4.054114 3.459551 2.676299 3.198356 15 H 3.458816 4.205247 4.061266 2.807176 2.940700 16 H 4.053835 5.043517 4.205528 3.512311 4.073458 6 7 8 9 10 6 C 0.000000 7 H 1.088594 0.000000 8 H 1.089902 1.811302 0.000000 9 C 3.131777 3.458780 4.053813 0.000000 10 H 4.054134 4.205249 5.043531 1.089928 0.000000 11 H 3.459471 4.061187 4.205466 1.088638 1.810957 12 C 2.676312 2.807235 3.512292 1.407908 2.149932 13 H 3.198536 2.940969 4.073576 2.143823 2.459008 14 C 1.969336 2.374580 2.446966 2.437009 3.412235 15 H 2.374523 3.121303 2.557249 2.742035 3.798741 16 H 2.447007 2.557360 2.652693 3.412599 4.290783 11 12 13 14 15 11 H 0.000000 12 C 2.145497 0.000000 13 H 3.084734 1.090526 0.000000 14 C 2.741947 1.407252 2.143323 0.000000 15 H 2.598855 2.145373 3.084712 1.088591 0.000000 16 H 3.798969 2.149797 2.458870 1.089903 1.811294 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 -0.949173 -1.218276 -0.254168 2 1 0 -1.310960 -2.145162 0.190730 3 1 0 -0.813908 -1.299096 -1.331344 4 6 0 -1.431541 0.000274 0.260283 5 1 0 -1.822888 0.000127 1.278175 6 6 0 -0.951000 1.218706 -0.254362 7 1 0 -0.814224 1.299631 -1.331293 8 1 0 -1.312061 2.145644 0.190954 9 6 0 0.948633 -1.218679 0.254143 10 1 0 1.310141 -2.145695 -0.190713 11 1 0 0.813203 -1.299470 1.331299 12 6 0 1.431559 -0.000321 -0.260242 13 1 0 1.823154 -0.000638 -1.278034 14 6 0 0.951500 1.218328 0.254342 15 1 0 0.814692 1.299385 1.331256 16 1 0 1.312989 2.145087 -0.191003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154023 4.0714183 2.4597101 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 230.6376429542 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= 4.42D-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=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=19629291. 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) = -234.556932047 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0102 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=19575888. 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= 1.25D+02 8.88D+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= 2.05D+01 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.11D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18661 -10.18660 -10.18653 -10.18651 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80659 -0.74814 -0.69944 -0.62953 Alpha occ. eigenvalues -- -0.55620 -0.54156 -0.46975 -0.44891 -0.43220 Alpha occ. eigenvalues -- -0.40018 -0.37177 -0.36425 -0.35738 -0.34734 Alpha occ. eigenvalues -- -0.33450 -0.26425 -0.19346 Alpha virt. eigenvalues -- -0.01133 0.06369 0.10950 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14653 0.15198 0.15427 0.18915 0.19156 Alpha virt. eigenvalues -- 0.19787 0.19919 0.22329 0.30413 0.31673 Alpha virt. eigenvalues -- 0.35231 0.35269 0.50256 0.51129 0.51633 Alpha virt. eigenvalues -- 0.52418 0.57507 0.57633 0.60942 0.62533 Alpha virt. eigenvalues -- 0.63428 0.64901 0.66887 0.74352 0.74746 Alpha virt. eigenvalues -- 0.79552 0.80630 0.81014 0.83904 0.85950 Alpha virt. eigenvalues -- 0.86124 0.87831 0.90602 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94248 0.96055 0.97655 1.04790 1.16428 Alpha virt. eigenvalues -- 1.17976 1.22328 1.24525 1.37532 1.39591 Alpha virt. eigenvalues -- 1.40539 1.52897 1.56377 1.58540 1.71461 Alpha virt. eigenvalues -- 1.73387 1.74590 1.80035 1.80973 1.89184 Alpha virt. eigenvalues -- 1.95319 2.01556 2.04005 2.08535 2.08580 Alpha virt. eigenvalues -- 2.09165 2.24232 2.24532 2.26424 2.27477 Alpha virt. eigenvalues -- 2.28735 2.29564 2.31032 2.47266 2.51639 Alpha virt. eigenvalues -- 2.58648 2.59399 2.76202 2.79157 2.81283 Alpha virt. eigenvalues -- 2.84677 4.14456 4.25284 4.26656 4.42179 Alpha virt. eigenvalues -- 4.42302 4.50731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092176 0.359563 0.375374 0.551959 -0.053284 -0.047616 2 H 0.359563 0.577432 -0.041689 -0.028089 -0.007250 0.005477 3 H 0.375374 -0.041689 0.575749 -0.033076 0.005616 -0.008052 4 C 0.551959 -0.028089 -0.033076 4.831900 0.377861 0.553588 5 H -0.053284 -0.007250 0.005616 0.377861 0.616890 -0.053242 6 C -0.047616 0.005477 -0.008052 0.553588 -0.053242 5.092144 7 H -0.008065 -0.000121 0.004815 -0.033102 0.005619 0.375425 8 H 0.005480 -0.000204 -0.000122 -0.028105 -0.007268 0.359551 9 C 0.149983 -0.009535 -0.023551 -0.040184 -0.001125 -0.021656 10 H -0.009529 -0.000794 -0.002099 0.002184 -0.000049 0.000566 11 H -0.023560 -0.002100 0.002430 -0.007681 0.001533 -0.000152 12 C -0.040179 0.002184 -0.007676 -0.055260 -0.000547 -0.039998 13 H -0.001124 -0.000049 0.001532 -0.000547 0.000027 -0.001127 14 C -0.021656 0.000566 -0.000152 -0.040001 -0.001128 0.147750 15 H -0.000151 -0.000044 0.000066 -0.007665 0.001522 -0.023334 16 H 0.000564 -0.000002 -0.000044 0.002162 -0.000048 -0.009281 7 8 9 10 11 12 1 C -0.008065 0.005480 0.149983 -0.009529 -0.023560 -0.040179 2 H -0.000121 -0.000204 -0.009535 -0.000794 -0.002100 0.002184 3 H 0.004815 -0.000122 -0.023551 -0.002099 0.002430 -0.007676 4 C -0.033102 -0.028105 -0.040184 0.002184 -0.007681 -0.055260 5 H 0.005619 -0.007268 -0.001125 -0.000049 0.001533 -0.000547 6 C 0.375425 0.359551 -0.021656 0.000566 -0.000152 -0.039998 7 H 0.575568 -0.041764 -0.000151 -0.000044 0.000066 -0.007661 8 H -0.041764 0.577335 0.000564 -0.000002 -0.000044 0.002161 9 C -0.000151 0.000564 5.092176 0.359561 0.375378 0.551961 10 H -0.000044 -0.000002 0.359561 0.577435 -0.041691 -0.028089 11 H 0.000066 -0.000044 0.375378 -0.041691 0.575759 -0.033077 12 C -0.007661 0.002161 0.551961 -0.028089 -0.033077 4.831880 13 H 0.001521 -0.000048 -0.053283 -0.007251 0.005615 0.377860 14 C -0.023329 -0.009286 -0.047615 0.005477 -0.008050 0.553589 15 H 0.002400 -0.002080 -0.008064 -0.000121 0.004814 -0.033100 16 H -0.002079 -0.000787 0.005480 -0.000204 -0.000122 -0.028105 13 14 15 16 1 C -0.001124 -0.021656 -0.000151 0.000564 2 H -0.000049 0.000566 -0.000044 -0.000002 3 H 0.001532 -0.000152 0.000066 -0.000044 4 C -0.000547 -0.040001 -0.007665 0.002162 5 H 0.000027 -0.001128 0.001522 -0.000048 6 C -0.001127 0.147750 -0.023334 -0.009281 7 H 0.001521 -0.023329 0.002400 -0.002079 8 H -0.000048 -0.009286 -0.002080 -0.000787 9 C -0.053283 -0.047615 -0.008064 0.005480 10 H -0.007251 0.005477 -0.000121 -0.000204 11 H 0.005615 -0.008050 0.004814 -0.000122 12 C 0.377860 0.553589 -0.033100 -0.028105 13 H 0.616883 -0.053240 0.005619 -0.007269 14 C -0.053240 5.092144 0.375430 0.359549 15 H 0.005619 0.375430 0.575570 -0.041766 16 H -0.007269 0.359549 -0.041766 0.577340 Mulliken charges: 1 1 C -0.329934 2 H 0.144655 3 H 0.150878 4 C -0.045947 5 H 0.114874 6 C -0.330043 7 H 0.150902 8 H 0.144617 9 C -0.329939 10 H 0.144650 11 H 0.150880 12 C -0.045944 13 H 0.114880 14 C -0.330048 15 H 0.150905 16 H 0.144613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034401 4 C 0.068928 6 C -0.034524 9 C -0.034409 12 C 0.068936 14 C -0.034530 APT charges: 1 1 C 0.126584 2 H -0.001934 3 H -0.029436 4 C -0.200018 5 H 0.009333 6 C 0.126263 7 H -0.029246 8 H -0.001540 9 C 0.126561 10 H -0.001934 11 H -0.029441 12 C -0.199968 13 H 0.009328 14 C 0.126236 15 H -0.029247 16 H -0.001542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095215 4 C -0.190685 6 C 0.095477 9 C 0.095186 12 C -0.190640 14 C 0.095446 Electronic spatial extent (au): = 570.9936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0012 Z= 0.0000 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3993 YY= -35.5135 ZZ= -36.3860 XY= 0.0014 XZ= -1.6699 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2997 YY= 2.5861 ZZ= 1.7136 XY= 0.0014 XZ= -1.6699 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= 0.0098 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0036 XXZ= -0.0013 XZZ= -0.0004 YZZ= 0.0022 YYZ= 0.0003 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9687 YYYY= -319.7538 ZZZZ= -91.3082 XXXY= 0.0094 XXXZ= -10.1989 YYYX= 0.0017 YYYZ= 0.0019 ZZZX= -1.4187 ZZZY= 0.0005 XXYY= -111.3863 XXZZ= -73.1073 YYZZ= -70.6324 XXYZ= 0.0009 YYXZ= -3.3086 ZZXY= 0.0005 N-N= 2.306376429542D+02 E-N=-1.003410052171D+03 KE= 2.321954327761D+02 Exact polarizability: 72.880 0.001 75.884 -6.021 0.001 53.230 Approx polarizability: 136.729 -0.003 119.521 -14.544 0.003 78.982 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 --- -569.3766 -0.0004 0.0004 0.0009 4.3899 10.9237 Low frequencies --- 14.0890 196.0772 262.5706 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6102299 1.9374059 0.4011607 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 -- -569.3766 196.0765 262.5698 Red. masses -- 10.4912 2.1501 7.9785 Frc consts -- 2.0039 0.0487 0.3241 IR Inten -- 0.0840 0.8743 0.0002 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 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.04 3 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 4 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 1 0.00 0.03 0.00 0.00 0.21 0.00 0.15 0.00 0.00 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 8 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 9 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 10 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.04 11 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 12 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 14 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 15 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 16 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 4 5 6 A A A Frequencies -- 372.9095 387.5524 439.5058 Red. masses -- 1.9661 4.3088 1.7851 Frc consts -- 0.1611 0.3813 0.2032 IR Inten -- 3.4635 0.0001 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 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 3 1 -0.15 0.27 -0.09 0.26 0.23 0.05 0.03 0.34 -0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 1 0.34 0.00 0.25 0.00 0.11 0.00 0.15 0.00 0.16 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 -0.16 -0.26 -0.09 -0.25 0.24 -0.04 0.03 -0.34 -0.08 8 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 11 1 -0.15 -0.27 -0.09 0.26 -0.23 0.05 -0.03 0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 1 0.34 0.00 0.25 0.00 -0.11 0.00 -0.15 0.00 -0.16 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 -0.16 0.27 -0.09 -0.25 -0.24 -0.04 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 7 8 9 A A A Frequencies -- 488.7140 516.1572 781.1435 Red. masses -- 1.5420 2.7706 1.3908 Frc consts -- 0.2170 0.4349 0.5000 IR Inten -- 1.4050 0.0001 0.0020 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 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.02 0.16 3 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 5 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 -0.20 0.25 -0.01 -0.07 0.14 -0.08 -0.13 0.08 -0.03 8 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.02 0.16 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 10 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.02 -0.16 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.47 0.00 -0.17 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 -0.20 -0.25 -0.01 0.07 0.14 0.08 0.13 0.08 0.03 16 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 10 11 12 A A A Frequencies -- 791.1948 829.0564 883.7344 Red. masses -- 1.7358 1.1711 1.1203 Frc consts -- 0.6402 0.4743 0.5155 IR Inten -- 168.4231 0.0455 30.2176 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 1 -0.32 0.03 -0.10 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 3 1 0.11 0.03 0.02 0.28 0.21 0.07 -0.10 0.12 -0.01 4 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 5 1 -0.40 0.00 -0.19 -0.01 0.07 0.00 0.00 0.16 0.00 6 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 7 1 0.12 -0.04 0.02 -0.27 0.21 -0.07 0.11 0.12 0.01 8 1 -0.33 -0.02 -0.12 0.18 -0.12 0.27 0.40 0.00 0.22 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 1 -0.32 -0.03 -0.10 -0.19 0.12 -0.27 0.40 -0.01 0.22 11 1 0.11 -0.03 0.02 0.28 -0.21 0.07 0.10 0.12 0.01 12 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 13 1 -0.40 0.00 -0.19 -0.01 -0.07 0.00 0.00 0.16 0.00 14 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 0.12 0.04 0.02 -0.27 -0.21 -0.07 -0.11 0.12 -0.01 16 1 -0.33 0.02 -0.12 0.18 0.12 0.27 -0.40 0.00 -0.22 13 14 15 A A A Frequencies -- 940.9491 988.8444 989.7771 Red. masses -- 1.2560 1.6910 1.1749 Frc consts -- 0.6552 0.9742 0.6782 IR Inten -- 1.0586 0.0015 19.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.02 -0.10 0.03 -0.01 -0.04 0.03 2 1 0.19 -0.19 -0.16 -0.25 -0.14 -0.27 -0.19 -0.07 -0.19 3 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.24 0.07 0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 1 0.00 0.19 0.00 0.32 0.00 0.16 0.43 0.00 0.14 6 6 0.01 0.00 -0.07 0.02 0.10 0.03 -0.01 0.04 0.03 7 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 8 1 -0.20 -0.19 0.16 -0.24 0.15 -0.27 -0.20 0.07 -0.18 9 6 0.01 0.00 -0.07 -0.02 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.19 -0.19 0.16 0.25 -0.14 0.27 -0.19 0.07 -0.18 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.24 -0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.13 14 6 -0.01 0.00 0.07 -0.02 0.10 -0.03 -0.01 -0.04 0.03 15 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.06 0.06 16 1 0.20 -0.19 -0.16 0.25 0.15 0.27 -0.20 -0.07 -0.18 16 17 18 A A A Frequencies -- 1001.3956 1036.5751 1053.5402 Red. masses -- 1.0382 1.6602 1.2773 Frc consts -- 0.6134 1.0510 0.8353 IR Inten -- 0.0009 0.2649 0.0014 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 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.38 -0.25 -0.05 3 1 0.24 -0.23 0.03 0.07 0.04 -0.02 0.19 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 1 0.00 -0.28 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 7 1 -0.23 -0.24 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 8 1 0.26 0.16 -0.08 0.33 0.30 -0.12 0.37 0.24 -0.05 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.38 -0.25 0.05 11 1 0.24 0.23 0.03 0.07 -0.04 -0.02 -0.19 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 1 0.00 0.28 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 15 1 -0.23 0.24 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 16 1 0.26 -0.16 -0.08 0.33 -0.30 -0.12 -0.37 0.24 0.05 19 20 21 A A A Frequencies -- 1055.8888 1127.2875 1127.9021 Red. masses -- 1.0475 1.2303 1.2071 Frc consts -- 0.6881 0.9211 0.9048 IR Inten -- 1.5418 0.0010 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.06 -0.01 0.02 -0.02 0.03 0.05 2 1 0.20 -0.09 -0.02 -0.34 0.09 -0.08 -0.08 0.04 0.01 3 1 -0.40 0.12 -0.09 -0.32 0.06 -0.04 0.44 0.02 0.12 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 5 1 0.01 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 6 6 0.01 -0.01 0.02 -0.07 -0.02 -0.02 -0.03 -0.03 0.04 7 1 0.41 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 8 1 -0.20 -0.09 0.02 0.35 0.08 0.09 -0.07 -0.04 0.01 9 6 0.01 -0.01 0.02 0.06 0.01 0.02 0.03 0.03 -0.05 10 1 -0.20 -0.09 0.02 -0.34 -0.09 -0.08 0.07 0.04 -0.01 11 1 0.40 0.12 0.09 -0.31 -0.06 -0.04 -0.44 0.02 -0.12 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 1 -0.01 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 -0.01 -0.02 -0.07 0.02 -0.02 0.02 -0.03 -0.04 15 1 -0.41 0.12 -0.09 0.34 -0.06 0.05 -0.42 -0.02 -0.12 16 1 0.20 -0.09 -0.02 0.35 -0.08 0.09 0.08 -0.04 -0.01 22 23 24 A A A Frequencies -- 1159.9574 1259.4419 1271.7413 Red. masses -- 1.3773 1.4142 1.8673 Frc consts -- 1.0918 1.3217 1.7793 IR Inten -- 0.5191 1.4961 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.03 0.00 -0.04 -0.06 0.03 -0.01 -0.08 2 1 -0.19 -0.05 -0.15 0.09 -0.07 -0.03 -0.13 0.09 0.03 3 1 -0.42 0.12 -0.06 0.18 -0.22 -0.02 0.20 -0.38 -0.02 4 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 -0.01 0.16 6 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 -0.39 -0.11 -0.06 -0.17 -0.21 0.02 0.20 0.39 -0.03 8 1 -0.17 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 9 6 0.07 0.06 0.03 0.00 -0.04 0.06 -0.03 -0.01 0.08 10 1 -0.19 0.05 -0.15 -0.09 -0.07 0.03 0.13 0.09 -0.03 11 1 -0.42 -0.12 -0.06 -0.18 -0.22 0.02 -0.20 -0.38 0.02 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 -0.01 -0.16 14 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 -0.39 0.11 -0.06 0.17 -0.21 -0.02 -0.20 0.39 0.03 16 1 -0.17 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1296.6294 1301.5894 1439.3448 Red. masses -- 1.2907 2.0200 1.4152 Frc consts -- 1.2785 2.0162 1.7274 IR Inten -- 0.0006 1.6775 0.5799 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 1 -0.06 -0.01 -0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 3 1 0.09 -0.21 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.61 0.00 -0.05 -0.02 0.17 0.00 -0.46 0.00 6 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 -0.09 -0.19 0.03 0.09 0.39 -0.05 0.03 -0.17 -0.02 8 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 -0.06 0.01 -0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 11 1 0.09 0.21 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.61 0.00 -0.05 0.02 0.17 0.00 -0.46 0.00 14 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.09 0.19 0.03 0.09 -0.39 -0.05 -0.03 -0.17 0.02 16 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.8942 1549.9096 1550.8646 Red. masses -- 1.2321 1.2584 1.2358 Frc consts -- 1.5748 1.7810 1.7512 IR Inten -- 0.0001 7.3625 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 -0.04 2 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.34 3 1 0.10 0.26 -0.01 -0.09 -0.32 0.05 0.09 0.33 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 -0.01 0.03 6 6 0.01 0.00 0.02 -0.01 -0.06 0.03 0.01 0.06 -0.03 7 1 -0.10 0.27 0.01 -0.09 0.32 0.05 0.08 -0.31 -0.05 8 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.14 0.32 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.34 11 1 0.10 -0.26 -0.01 -0.09 0.32 0.05 -0.09 0.33 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 -0.01 -0.03 14 6 0.01 0.00 0.02 -0.01 0.06 0.03 -0.01 0.06 0.03 15 1 -0.10 -0.27 0.01 -0.09 -0.32 0.05 -0.08 -0.31 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.32 31 32 33 A A A Frequencies -- 1556.6352 1609.3640 3127.1302 Red. masses -- 1.6032 2.9021 1.0584 Frc consts -- 2.2888 4.4286 6.0982 IR Inten -- 0.0017 0.0002 1.2030 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 -0.01 -0.03 -0.02 2 1 0.01 0.06 0.27 -0.03 0.01 0.22 0.14 0.36 -0.19 3 1 0.11 0.32 -0.04 0.04 0.31 -0.07 -0.06 0.02 0.40 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.21 0.00 0.00 -0.32 0.00 -0.02 0.00 0.04 6 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.02 0.01 7 1 -0.11 0.35 0.04 -0.04 0.32 0.07 0.04 0.01 -0.27 8 1 -0.01 0.07 -0.30 0.03 0.01 -0.22 -0.09 0.23 0.12 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 -0.01 0.03 -0.02 10 1 -0.01 0.06 -0.27 -0.03 -0.01 0.22 0.14 -0.36 -0.19 11 1 -0.11 0.32 0.04 0.04 -0.31 -0.07 -0.06 -0.02 0.40 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.21 0.00 0.00 0.32 0.00 -0.02 0.00 0.04 14 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.02 0.01 15 1 0.11 0.35 -0.04 -0.04 -0.32 0.07 0.04 -0.01 -0.27 16 1 0.01 0.07 0.30 0.03 -0.01 -0.22 -0.09 -0.23 0.12 34 35 36 A A A Frequencies -- 3128.2031 3131.3123 3131.9548 Red. masses -- 1.0587 1.0577 1.0600 Frc consts -- 6.1038 6.1101 6.1264 IR Inten -- 24.1302 46.7436 6.1240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 2 1 -0.09 -0.24 0.12 0.15 0.38 -0.19 0.07 0.17 -0.09 3 1 0.03 -0.01 -0.21 -0.06 0.02 0.43 -0.02 0.01 0.14 4 6 -0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 5 1 0.08 0.00 -0.20 -0.04 0.00 0.09 -0.10 0.00 0.27 6 6 0.01 -0.03 0.02 0.00 -0.02 0.01 -0.01 0.03 -0.02 7 1 0.06 0.02 -0.36 0.03 0.01 -0.23 -0.06 -0.02 0.38 8 1 -0.14 0.37 0.19 -0.07 0.17 0.09 0.15 -0.38 -0.19 9 6 0.00 -0.02 0.01 0.01 -0.04 0.02 0.00 -0.02 0.01 10 1 -0.09 0.24 0.12 -0.15 0.38 0.19 -0.07 0.18 0.09 11 1 0.03 0.01 -0.21 0.06 0.02 -0.43 0.02 0.01 -0.14 12 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.02 13 1 0.08 0.00 -0.20 0.04 0.00 -0.09 0.10 0.00 -0.27 14 6 0.01 0.03 0.02 0.00 -0.02 -0.01 0.01 0.04 0.02 15 1 0.06 -0.02 -0.36 -0.03 0.01 0.23 0.06 -0.02 -0.38 16 1 -0.14 -0.37 0.19 0.07 0.17 -0.09 -0.15 -0.38 0.19 37 38 39 A A A Frequencies -- 3142.8024 3144.0645 3195.4477 Red. masses -- 1.0885 1.0859 1.1148 Frc consts -- 6.3342 6.3244 6.7066 IR Inten -- 21.7559 0.0097 11.1053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.03 -0.04 2 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.13 -0.33 0.16 3 1 0.03 -0.01 -0.19 0.03 -0.01 -0.22 -0.05 0.03 0.37 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.24 0.00 0.61 -0.22 0.00 0.56 -0.01 0.00 0.01 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.03 0.01 -0.19 0.03 0.02 -0.23 0.04 0.02 -0.31 8 1 -0.01 0.04 0.02 -0.03 0.08 0.04 0.10 -0.28 -0.13 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.03 0.04 10 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.13 -0.33 -0.16 11 1 0.03 0.01 -0.18 -0.03 -0.02 0.23 0.05 0.03 -0.37 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.59 0.23 0.00 -0.58 0.01 0.00 -0.01 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 -0.04 0.02 0.31 16 1 -0.01 -0.03 0.02 0.03 0.08 -0.04 -0.10 -0.28 0.13 40 41 42 A A A Frequencies -- 3198.8135 3199.5897 3201.8643 Red. masses -- 1.1143 1.1138 1.1120 Frc consts -- 6.7181 6.7183 6.7169 IR Inten -- 0.0913 1.0392 61.0578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.03 -0.05 0.01 0.02 -0.03 2 1 0.10 0.27 -0.13 -0.12 -0.33 0.16 -0.09 -0.24 0.12 3 1 0.04 -0.03 -0.30 -0.05 0.03 0.40 -0.04 0.02 0.30 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 -0.01 0.00 0.02 -0.06 0.00 0.16 6 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.05 7 1 0.05 0.03 -0.37 0.04 0.02 -0.31 -0.05 -0.03 0.39 8 1 0.12 -0.32 -0.15 0.10 -0.26 -0.12 -0.12 0.32 0.15 9 6 0.01 -0.02 -0.04 0.01 -0.03 -0.05 0.01 -0.02 -0.03 10 1 -0.10 0.27 0.13 -0.12 0.33 0.15 -0.09 0.24 0.12 11 1 -0.04 -0.03 0.30 -0.05 -0.03 0.40 -0.04 -0.02 0.30 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 -0.01 0.00 0.02 -0.06 0.00 0.16 14 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.05 15 1 -0.05 0.03 0.37 0.04 -0.02 -0.31 -0.05 0.03 0.39 16 1 -0.12 -0.32 0.15 0.10 0.26 -0.12 -0.12 -0.32 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 399.68559 443.27089 733.72110 X 0.99990 0.00016 -0.01407 Y -0.00016 1.00000 0.00000 Z 0.01407 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19540 0.11805 Rotational constants (GHZ): 4.51540 4.07142 2.45971 1 imaginary frequencies ignored. Zero-point vibrational energy 372878.0 (Joules/Mol) 89.11997 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 282.11 377.78 536.53 557.60 632.35 (Kelvin) 703.15 742.63 1123.89 1138.35 1192.83 1271.50 1353.81 1422.72 1424.07 1440.78 1491.40 1515.81 1519.19 1621.91 1622.80 1668.92 1812.05 1829.75 1865.56 1872.69 2070.89 2119.16 2229.97 2231.35 2239.65 2315.51 4499.24 4500.78 4505.25 4506.18 4521.79 4523.60 4597.53 4602.37 4603.49 4606.76 Zero-point correction= 0.142022 (Hartree/Particle) Thermal correction to Energy= 0.147950 Thermal correction to Enthalpy= 0.148894 Thermal correction to Gibbs Free Energy= 0.113130 Sum of electronic and zero-point Energies= -234.414910 Sum of electronic and thermal Energies= -234.408982 Sum of electronic and thermal Enthalpies= -234.408038 Sum of electronic and thermal Free Energies= -234.443802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.840 23.291 75.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.063 17.329 9.777 Vibration 1 0.636 1.845 2.170 Vibration 2 0.670 1.741 1.645 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.010 Vibration 5 0.800 1.384 0.828 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.920708D-52 -52.035878 -119.817037 Total V=0 0.194732D+14 13.289438 30.600062 Vib (Bot) 0.244072D-64 -64.612481 -148.775736 Vib (Bot) 1 0.101844D+01 0.007935 0.018270 Vib (Bot) 2 0.738795D+00 -0.131476 -0.302735 Vib (Bot) 3 0.487241D+00 -0.312257 -0.718997 Vib (Bot) 4 0.464053D+00 -0.333432 -0.767756 Vib (Bot) 5 0.393485D+00 -0.405071 -0.932711 Vib (Bot) 6 0.339650D+00 -0.468968 -1.079838 Vib (Bot) 7 0.313823D+00 -0.503316 -1.158927 Vib (V=0) 0.516220D+01 0.712835 1.641363 Vib (V=0) 1 0.163456D+01 0.213400 0.491371 Vib (V=0) 2 0.139209D+01 0.143666 0.330804 Vib (V=0) 3 0.119814D+01 0.078509 0.180773 Vib (V=0) 4 0.118216D+01 0.072677 0.167345 Vib (V=0) 5 0.113626D+01 0.055479 0.127745 Vib (V=0) 6 0.110445D+01 0.043147 0.099349 Vib (V=0) 7 0.109033D+01 0.037556 0.086477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129064D+06 5.110806 11.768065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311532 -0.000114076 -0.000008321 2 1 0.000006974 0.000016296 -0.000003611 3 1 0.000048927 -0.000014410 0.000000287 4 6 0.000042777 0.000211227 -0.000013446 5 1 0.000030553 -0.000001410 0.000014898 6 6 0.000298243 -0.000094740 0.000027536 7 1 -0.000033658 0.000014895 -0.000025210 8 1 -0.000040996 -0.000017812 -0.000026222 9 6 0.000308913 -0.000111548 0.000006379 10 1 -0.000002599 0.000015675 0.000005318 11 1 -0.000052792 -0.000013492 -0.000001382 12 6 -0.000046948 0.000209889 0.000009073 13 1 -0.000025267 -0.000000955 -0.000010891 14 6 -0.000296913 -0.000094643 -0.000023701 15 1 0.000032927 0.000012574 0.000023618 16 1 0.000041390 -0.000017469 0.000025675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311532 RMS 0.000104545 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 --- -0.14013 0.00305 0.00946 0.01200 0.01300 Eigenvalues --- 0.01642 0.01966 0.02339 0.03268 0.03540 Eigenvalues --- 0.03830 0.04349 0.04710 0.04980 0.05131 Eigenvalues --- 0.06646 0.06927 0.07661 0.08592 0.08932 Eigenvalues --- 0.09003 0.14171 0.15220 0.15236 0.15891 Eigenvalues --- 0.16167 0.19037 0.20944 0.27619 0.32463 Eigenvalues --- 0.41548 0.49372 0.61229 0.64774 0.80398 Eigenvalues --- 0.89993 0.90378 0.90833 1.02005 1.08295 Eigenvalues --- 1.09603 1.19320 Eigenvalue 1 is -1.40D-01 should be greater than 0.000000 Eigenvector: X6 X14 X9 X1 Z14 1 0.48203 -0.48200 0.48117 -0.48116 -0.08772 Z6 Z9 Z1 Y12 Y4 1 0.08771 0.08752 -0.08749 0.07132 0.07131 Angle between quadratic step and forces= 47.15 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000045 -0.000001 0.000000 -0.000006 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.79368 -0.00031 0.00000 -0.00239 -0.00240 1.79129 Y1 -2.30220 -0.00011 0.00000 -0.00064 -0.00068 -2.30288 Z1 0.48031 -0.00001 0.00000 -0.00096 -0.00095 0.47935 X2 2.47736 0.00001 0.00000 0.00109 0.00109 2.47845 Y2 -4.05376 0.00002 0.00000 0.00062 0.00058 -4.05319 Z2 -0.36043 0.00000 0.00000 -0.00132 -0.00130 -0.36173 X3 1.53807 0.00005 0.00000 0.00113 0.00111 1.53917 Y3 -2.45493 -0.00001 0.00000 -0.00164 -0.00169 -2.45662 Z3 2.51588 0.00000 0.00000 -0.00049 -0.00048 2.51539 X4 2.70522 0.00004 0.00000 0.00042 0.00042 2.70564 Y4 0.00052 0.00021 0.00000 0.00070 0.00065 0.00117 Z4 -0.49186 -0.00001 0.00000 0.00041 0.00042 -0.49144 X5 3.44476 0.00003 0.00000 0.00212 0.00213 3.44689 Y5 0.00025 0.00000 0.00000 0.00057 0.00052 0.00077 Z5 -2.41540 0.00001 0.00000 0.00108 0.00110 -2.41430 X6 1.79712 0.00030 0.00000 0.00204 0.00203 1.79915 Y6 2.30302 -0.00009 0.00000 -0.00029 -0.00034 2.30269 Z6 0.48067 0.00003 0.00000 0.00030 0.00031 0.48098 X7 1.53865 -0.00003 0.00000 -0.00116 -0.00118 1.53747 Y7 2.45595 0.00001 0.00000 0.00103 0.00098 2.45693 Z7 2.51578 -0.00003 0.00000 -0.00038 -0.00037 2.51541 X8 2.47943 -0.00004 0.00000 -0.00173 -0.00173 2.47769 Y8 4.05469 -0.00002 0.00000 0.00008 0.00003 4.05472 Z8 -0.36085 -0.00003 0.00000 -0.00130 -0.00129 -0.36214 X9 -1.79265 0.00031 0.00000 0.00231 0.00231 -1.79035 Y9 -2.30297 -0.00011 0.00000 -0.00062 -0.00066 -2.30364 Z9 -0.48026 0.00001 0.00000 0.00089 0.00088 -0.47938 X10 -2.47580 0.00000 0.00000 -0.00096 -0.00097 -2.47677 Y10 -4.05478 0.00002 0.00000 0.00059 0.00055 -4.05423 Z10 0.36040 0.00001 0.00000 0.00131 0.00130 0.36169 X11 -1.53673 -0.00005 0.00000 -0.00145 -0.00144 -1.53817 Y11 -2.45565 -0.00001 0.00000 -0.00156 -0.00160 -2.45725 Z11 -2.51579 0.00000 0.00000 0.00038 0.00037 -2.51542 X12 -2.70525 -0.00005 0.00000 -0.00040 -0.00041 -2.70567 Y12 -0.00061 0.00021 0.00000 0.00069 0.00064 0.00003 Z12 0.49179 0.00001 0.00000 -0.00033 -0.00035 0.49143 X13 -3.44526 -0.00003 0.00000 -0.00163 -0.00165 -3.44691 Y13 -0.00121 0.00000 0.00000 0.00056 0.00051 -0.00070 Z13 2.41513 -0.00001 0.00000 -0.00082 -0.00084 2.41430 X14 -1.79808 -0.00030 0.00000 -0.00206 -0.00207 -1.80015 Y14 2.30230 -0.00009 0.00000 -0.00033 -0.00037 2.30193 Z14 -0.48064 -0.00002 0.00000 -0.00032 -0.00033 -0.48097 X15 -1.53955 0.00003 0.00000 0.00101 0.00101 -1.53854 Y15 2.45548 0.00001 0.00000 0.00087 0.00082 2.45630 Z15 -2.51571 0.00002 0.00000 0.00032 0.00031 -2.51539 X16 -2.48120 0.00004 0.00000 0.00178 0.00177 -2.47943 Y16 4.05362 -0.00002 0.00000 0.00009 0.00005 4.05367 Z16 0.36094 0.00003 0.00000 0.00124 0.00122 0.36216 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-4.893285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H10|KFL13|17-Dec -2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.949176,-1.218274,0.254168|H,1.310965, -2.145159,-0.19073|H,0.813911,-1.299094,1.331344|C,1.431541,0.000277,- 0.260283|H,1.822888,0.000131,-1.278175|C,0.950997,1.218708,0.254362|H, 0.814221,1.299633,1.331293|H,1.312056,2.145647,-0.190954|C,-0.94863,-1 .218681,-0.254143|H,-1.310136,-2.145698,0.190713|H,-0.8132,-1.299472,- 1.331299|C,-1.431559,-0.000324,0.260242|H,-1.823154,-0.000642,1.278034 |C,-0.951503,1.218326,-0.254342|H,-0.814695,1.299383,-1.331256|H,-1.31 2994,2.145084,0.191003||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556 932|RMSD=8.224e-009|RMSF=1.045e-004|ZeroPoint=0.1420217|Thermal=0.1479 499|Dipole=-0.0000459,-0.0004812,0.0000077|DipoleDeriv=0.2141261,-0.04 68507,-0.0457019,-0.1372414,0.052548,0.0639749,0.0802501,-0.0792293,0. 1130779,0.0575237,0.122949,0.0113142,0.0584648,-0.0823212,-0.0343489,0 .0190121,-0.029801,0.0189961,0.0095893,0.0096041,0.0274037,0.0289027,0 .0119242,-0.0128219,-0.0188968,0.042732,-0.1098201,-0.6947551,0.001514 7,-0.0268757,0.0011953,0.0233894,0.0001929,-0.2980882,-0.000171,0.0713 125,0.1313525,-0.0002244,0.0408267,-0.0001183,0.0124091,-0.0000441,0.1 37788,-0.0000682,-0.1157623,0.2141499,0.0454409,-0.045919,0.1375207,0. 0519788,-0.0641024,0.0792526,0.0783409,0.1126609,0.009575,-0.0099673,0 .0275086,-0.0290576,0.0120956,0.0128909,-0.0184674,-0.0424487,-0.10940 87,0.0584589,-0.1228503,0.0114118,-0.0583155,-0.0820185,0.0343627,0.01 91762,0.0296695,0.0189399,0.2140046,0.0469377,-0.0456787,0.1373497,0.0 526133,-0.0640002,0.0801979,0.0792866,0.1130658,0.0575891,-0.1229147,0 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7,-0.00002362,-0.00004139,0.00001747,-0.00002567|||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 23:37:12 2015.