Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4588. 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. 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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 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 12-Mar-2014 ****************************************** %chk=H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Anti 2). chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=vtight, int=ultrafine ----------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- Frequency Analysis of hexadiene (Anti 2) ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5594 0.17858 0.50435 C 0.5594 -0.17858 -0.50435 H -0.6682 1.26958 0.56283 H -0.2436 -0.16068 1.50163 H 0.6682 -1.26958 -0.56283 H 0.2436 0.16068 -1.50163 C -1.88112 -0.44553 0.14922 C -2.99807 0.22515 -0.13518 H -1.89649 -1.5368 0.11672 H -3.9234 -0.28381 -0.39201 H -3.03127 1.31301 -0.11767 C 1.88112 0.44553 -0.14922 C 2.99807 -0.22515 0.13518 H 1.89649 1.5368 -0.11672 H 3.9234 0.28381 0.39201 H 3.03127 -1.31301 0.11767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 estimate D2E/DX2 ! ! R2 R(1,3) 1.098 estimate D2E/DX2 ! ! R3 R(1,4) 1.0997 estimate D2E/DX2 ! ! R4 R(1,7) 1.5042 estimate D2E/DX2 ! ! R5 R(2,5) 1.098 estimate D2E/DX2 ! ! R6 R(2,6) 1.0997 estimate D2E/DX2 ! ! R7 R(2,12) 1.5042 estimate D2E/DX2 ! ! R8 R(7,8) 1.3335 estimate D2E/DX2 ! ! R9 R(7,9) 1.0919 estimate D2E/DX2 ! ! R10 R(8,10) 1.0868 estimate D2E/DX2 ! ! R11 R(8,11) 1.0885 estimate D2E/DX2 ! ! R12 R(12,13) 1.3335 estimate D2E/DX2 ! ! R13 R(12,14) 1.0919 estimate D2E/DX2 ! ! R14 R(13,15) 1.0868 estimate D2E/DX2 ! ! R15 R(13,16) 1.0885 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.6058 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.1899 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.6721 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.6601 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.7419 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.7814 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.6058 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.1899 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.6721 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.6601 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.7419 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.7814 estimate D2E/DX2 ! ! A13 A(1,7,8) 125.2867 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.7271 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.9816 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8701 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.6516 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.4777 estimate D2E/DX2 ! ! A19 A(2,12,13) 125.2867 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.7271 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.9816 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8701 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.6516 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.4777 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -64.0626 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 57.4933 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 64.0626 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -58.4441 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -57.4933 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.4441 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -118.5281 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 60.6753 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 3.9022 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -176.8944 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 120.8237 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -59.9729 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 118.5281 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -60.6753 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -3.9022 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 176.8944 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -120.8237 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 59.9729 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.564 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.7141 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.3844 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.8937 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.564 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.7141 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.3844 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.8937 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 0.178580 0.504350 2 6 0 0.559400 -0.178580 -0.504350 3 1 0 -0.668198 1.269577 0.562825 4 1 0 -0.243603 -0.160676 1.501629 5 1 0 0.668198 -1.269577 -0.562825 6 1 0 0.243603 0.160676 -1.501629 7 6 0 -1.881123 -0.445529 0.149216 8 6 0 -2.998074 0.225148 -0.135176 9 1 0 -1.896493 -1.536804 0.116721 10 1 0 -3.923401 -0.283813 -0.392009 11 1 0 -3.031268 1.313008 -0.117673 12 6 0 1.881123 0.445529 -0.149216 13 6 0 2.998074 -0.225148 0.135176 14 1 0 1.896493 1.536804 -0.116721 15 1 0 3.923401 0.283813 0.392009 16 1 0 3.031268 -1.313008 0.117673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548145 0.000000 3 H 1.097967 2.177847 0.000000 4 H 1.099722 2.160807 1.762741 0.000000 5 H 2.177847 1.097967 3.082263 2.514560 0.000000 6 H 2.160807 1.099722 2.514560 3.059444 1.762741 7 C 1.504189 2.540583 2.140992 2.142810 2.772200 8 C 2.521566 3.599293 2.646953 3.227244 3.982290 9 H 2.209212 2.874354 3.095722 2.558074 2.666615 10 H 3.511947 4.485443 3.731096 4.140283 4.699329 11 H 2.789977 3.907333 2.459484 3.544709 4.533647 12 C 2.540583 1.504189 2.772200 2.758122 2.140992 13 C 3.599293 2.521566 3.982290 3.518497 2.646953 14 H 2.874354 2.209212 2.666615 3.174981 3.095722 15 H 4.485443 3.511947 4.699329 4.335060 3.731096 16 H 3.907333 2.789977 4.533647 3.737377 2.459484 6 7 8 9 10 6 H 0.000000 7 C 2.758122 0.000000 8 C 3.518497 1.333516 0.000000 9 H 3.174981 1.091867 2.093181 0.000000 10 H 4.335060 2.118956 1.086846 2.436626 0.000000 11 H 3.737377 2.118140 1.088507 3.076375 1.849594 12 C 2.142810 3.877827 4.884192 4.274430 5.855202 13 C 3.227244 4.884192 6.019107 5.067304 6.941771 14 H 2.558074 4.274430 5.067304 4.887566 6.104228 15 H 4.140283 5.855202 6.941771 6.104228 7.906275 16 H 3.544709 4.988497 6.227586 4.932840 7.048861 11 12 13 14 15 11 H 0.000000 12 C 4.988497 0.000000 13 C 6.227586 1.333516 0.000000 14 H 4.932840 1.091867 2.093181 0.000000 15 H 7.048861 2.118956 1.086846 2.436626 0.000000 16 H 6.611028 2.118140 1.088507 3.076375 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 0.178580 0.504350 2 6 0 0.559400 -0.178580 -0.504350 3 1 0 -0.668198 1.269577 0.562825 4 1 0 -0.243603 -0.160676 1.501629 5 1 0 0.668198 -1.269577 -0.562825 6 1 0 0.243603 0.160676 -1.501629 7 6 0 -1.881123 -0.445529 0.149216 8 6 0 -2.998074 0.225148 -0.135176 9 1 0 -1.896493 -1.536804 0.116721 10 1 0 -3.923401 -0.283813 -0.392009 11 1 0 -3.031268 1.313008 -0.117673 12 6 0 1.881123 0.445529 -0.149216 13 6 0 2.998074 -0.225148 0.135176 14 1 0 1.896493 1.536804 -0.116721 15 1 0 3.923401 0.283813 0.392009 16 1 0 3.031268 -1.313008 0.117673 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706324 1.3349196 1.3145439 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886115410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611710586 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54846 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68781 0.70381 Alpha virt. eigenvalues -- 0.74649 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98939 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054582 0.351923 0.367800 0.363103 -0.038450 -0.043998 2 C 0.351923 5.054582 -0.038450 -0.043998 0.367800 0.363103 3 H 0.367800 -0.038450 0.597694 -0.035491 0.005352 -0.004590 4 H 0.363103 -0.043998 -0.035491 0.596266 -0.004590 0.006300 5 H -0.038450 0.367800 0.005352 -0.004590 0.597694 -0.035491 6 H -0.043998 0.363103 -0.004590 0.006300 -0.035491 0.596266 7 C 0.388348 -0.041039 -0.037938 -0.032388 -0.002063 0.000499 8 C -0.032352 -0.001603 -0.006776 0.000825 0.000082 0.001655 9 H -0.056890 -0.002103 0.005399 -0.001959 0.004039 -0.000168 10 H 0.004904 -0.000103 0.000054 -0.000207 0.000005 -0.000051 11 H -0.012410 0.000191 0.007090 0.000154 0.000020 0.000066 12 C -0.041039 0.388348 -0.002063 0.000499 -0.037938 -0.032388 13 C -0.001603 -0.032352 0.000082 0.001655 -0.006776 0.000825 14 H -0.002103 -0.056890 0.004039 -0.000168 0.005399 -0.001959 15 H -0.000103 0.004904 0.000005 -0.000051 0.000054 -0.000207 16 H 0.000191 -0.012410 0.000020 0.000066 0.007090 0.000154 7 8 9 10 11 12 1 C 0.388348 -0.032352 -0.056890 0.004904 -0.012410 -0.041039 2 C -0.041039 -0.001603 -0.002103 -0.000103 0.000191 0.388348 3 H -0.037938 -0.006776 0.005399 0.000054 0.007090 -0.002063 4 H -0.032388 0.000825 -0.001959 -0.000207 0.000154 0.000499 5 H -0.002063 0.000082 0.004039 0.000005 0.000020 -0.037938 6 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032388 7 C 4.770368 0.684995 0.367103 -0.024701 -0.035273 0.003961 8 C 0.684995 5.007047 -0.047491 0.365378 0.368720 -0.000045 9 H 0.367103 -0.047491 0.610144 -0.008201 0.006120 0.000030 10 H -0.024701 0.365378 -0.008201 0.568440 -0.043774 0.000002 11 H -0.035273 0.368720 0.006120 -0.043774 0.574893 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770368 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684995 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367103 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024701 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.001603 -0.002103 -0.000103 0.000191 2 C -0.032352 -0.056890 0.004904 -0.012410 3 H 0.000082 0.004039 0.000005 0.000020 4 H 0.001655 -0.000168 -0.000051 0.000066 5 H -0.006776 0.005399 0.000054 0.007090 6 H 0.000825 -0.001959 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684995 0.367103 -0.024701 -0.035273 13 C 5.007047 -0.047491 0.365378 0.368720 14 H -0.047491 0.610144 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568440 -0.043774 16 H 0.368720 0.006120 -0.043774 0.574893 Mulliken charges: 1 1 C -0.301902 2 C -0.301902 3 H 0.137772 4 H 0.149984 5 H 0.137772 6 H 0.149984 7 C -0.041853 8 C -0.340435 9 H 0.123971 10 H 0.138254 11 H 0.134210 12 C -0.041853 13 C -0.340435 14 H 0.123971 15 H 0.138254 16 H 0.134210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014147 2 C -0.014147 7 C 0.082118 8 C -0.067971 12 C 0.082118 13 C -0.067971 Electronic spatial extent (au): = 926.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3817 YY= -35.7636 ZZ= -40.5729 XY= 0.0858 XZ= 1.1517 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4758 ZZ= -2.3335 XY= 0.0858 XZ= 1.1517 YZ= -0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2648 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= 8.1877 XXXZ= 27.9271 YYYX= 0.5151 YYYZ= -0.9527 ZZZX= -0.2343 ZZZY= -2.0403 XXYY= -187.2618 XXZZ= -215.7666 YYZZ= -33.3414 XXYZ= 1.7320 YYXZ= 0.3404 ZZXY= 0.8850 N-N= 2.114886115410D+02 E-N=-9.649438401567D+02 KE= 2.322230717605D+02 Symmetry AG KE= 1.176805735947D+02 Symmetry AU KE= 1.145424981657D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025192 0.000013419 0.000052832 2 6 -0.000025192 -0.000013419 -0.000052832 3 1 0.000000399 -0.000004061 0.000007422 4 1 -0.000010303 0.000011511 -0.000002152 5 1 -0.000000399 0.000004061 -0.000007422 6 1 0.000010303 -0.000011511 0.000002152 7 6 -0.000026872 0.000022671 -0.000050500 8 6 0.000021197 -0.000027690 -0.000005535 9 1 0.000008487 -0.000001544 0.000016272 10 1 -0.000004721 0.000006787 0.000008289 11 1 -0.000012470 0.000003899 0.000006175 12 6 0.000026872 -0.000022671 0.000050500 13 6 -0.000021197 0.000027690 0.000005535 14 1 -0.000008487 0.000001544 -0.000016272 15 1 0.000004721 -0.000006787 -0.000008289 16 1 0.000012470 -0.000003899 -0.000006175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052832 RMS 0.000020041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030213 RMS 0.000011983 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00711 0.00711 0.01646 0.01646 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04047 Eigenvalues --- 0.04047 0.05405 0.05405 0.09355 0.09355 Eigenvalues --- 0.12849 0.12849 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27809 0.31942 0.31942 Eigenvalues --- 0.33713 0.33713 0.33908 0.33908 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58683 0.58683 RFO step: Lambda=-1.01452116D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030469 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92557 0.00003 0.00000 0.00010 0.00010 2.92567 R2 2.07486 0.00000 0.00000 -0.00001 -0.00001 2.07484 R3 2.07817 -0.00001 0.00000 -0.00002 -0.00002 2.07815 R4 2.84250 0.00002 0.00000 0.00005 0.00005 2.84256 R5 2.07486 0.00000 0.00000 -0.00001 -0.00001 2.07484 R6 2.07817 -0.00001 0.00000 -0.00002 -0.00002 2.07815 R7 2.84250 0.00002 0.00000 0.00005 0.00005 2.84256 R8 2.51998 -0.00001 0.00000 -0.00002 -0.00002 2.51996 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R12 2.51998 -0.00001 0.00000 -0.00002 -0.00002 2.51996 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 A1 1.91298 0.00001 0.00000 0.00008 0.00008 1.91306 A2 1.88827 0.00001 0.00000 0.00009 0.00009 1.88836 A3 1.96650 -0.00003 0.00000 -0.00013 -0.00013 1.96637 A4 1.86157 -0.00001 0.00000 -0.00007 -0.00007 1.86150 A5 1.91536 0.00001 0.00000 0.00004 0.00004 1.91540 A6 1.91605 0.00000 0.00000 -0.00001 -0.00001 1.91603 A7 1.91298 0.00001 0.00000 0.00008 0.00008 1.91306 A8 1.88827 0.00001 0.00000 0.00009 0.00009 1.88836 A9 1.96650 -0.00003 0.00000 -0.00013 -0.00013 1.96637 A10 1.86157 -0.00001 0.00000 -0.00007 -0.00007 1.86150 A11 1.91536 0.00001 0.00000 0.00004 0.00004 1.91540 A12 1.91605 0.00000 0.00000 -0.00001 -0.00001 1.91603 A13 2.18667 0.00003 0.00000 0.00014 0.00014 2.18680 A14 2.01982 -0.00003 0.00000 -0.00014 -0.00014 2.01967 A15 2.07662 0.00000 0.00000 0.00001 0.00001 2.07663 A16 2.12703 0.00000 0.00000 0.00002 0.00002 2.12706 A17 2.12322 0.00001 0.00000 0.00005 0.00005 2.12327 A18 2.03292 -0.00001 0.00000 -0.00008 -0.00008 2.03284 A19 2.18667 0.00003 0.00000 0.00014 0.00014 2.18680 A20 2.01982 -0.00003 0.00000 -0.00014 -0.00014 2.01967 A21 2.07662 0.00000 0.00000 0.00001 0.00001 2.07663 A22 2.12703 0.00000 0.00000 0.00002 0.00002 2.12706 A23 2.12322 0.00001 0.00000 0.00005 0.00005 2.12327 A24 2.03292 -0.00001 0.00000 -0.00008 -0.00008 2.03284 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11810 0.00000 0.00000 0.00001 0.00001 -1.11809 D3 1.00345 0.00000 0.00000 -0.00002 -0.00002 1.00343 D4 1.11810 0.00000 0.00000 -0.00001 -0.00001 1.11809 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02004 0.00000 0.00000 -0.00003 -0.00003 -1.02007 D7 -1.00345 0.00000 0.00000 0.00002 0.00002 -1.00343 D8 1.02004 0.00000 0.00000 0.00003 0.00003 1.02007 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06870 -0.00001 0.00000 -0.00059 -0.00059 -2.06929 D11 1.05898 0.00000 0.00000 0.00009 0.00009 1.05907 D12 0.06811 -0.00001 0.00000 -0.00055 -0.00055 0.06756 D13 -3.08739 0.00001 0.00000 0.00013 0.00013 -3.08726 D14 2.10877 -0.00001 0.00000 -0.00061 -0.00061 2.10816 D15 -1.04673 0.00000 0.00000 0.00007 0.00007 -1.04666 D16 2.06870 0.00001 0.00000 0.00059 0.00059 2.06929 D17 -1.05898 0.00000 0.00000 -0.00009 -0.00009 -1.05907 D18 -0.06811 0.00001 0.00000 0.00055 0.00055 -0.06756 D19 3.08739 -0.00001 0.00000 -0.00013 -0.00013 3.08726 D20 -2.10877 0.00001 0.00000 0.00061 0.00061 -2.10816 D21 1.04673 0.00000 0.00000 -0.00007 -0.00007 1.04666 D22 3.13398 0.00001 0.00000 0.00061 0.00061 3.13460 D23 -0.01246 0.00000 0.00000 0.00006 0.00006 -0.01240 D24 0.00671 0.00000 0.00000 -0.00009 -0.00009 0.00662 D25 -3.13974 -0.00001 0.00000 -0.00064 -0.00064 -3.14037 D26 -3.13398 -0.00001 0.00000 -0.00061 -0.00061 -3.13460 D27 0.01246 0.00000 0.00000 -0.00006 -0.00006 0.01240 D28 -0.00671 0.00000 0.00000 0.00009 0.00009 -0.00662 D29 3.13974 0.00001 0.00000 0.00064 0.00064 3.14037 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.000868 0.000006 NO RMS Displacement 0.000305 0.000004 NO Predicted change in Energy=-5.072691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559469 0.178705 0.504268 2 6 0 0.559469 -0.178705 -0.504268 3 1 0 -0.668194 1.269707 0.562686 4 1 0 -0.243961 -0.160477 1.501649 5 1 0 0.668194 -1.269707 -0.562686 6 1 0 0.243961 0.160477 -1.501649 7 6 0 -1.881162 -0.445373 0.148850 8 6 0 -2.998251 0.225166 -0.135267 9 1 0 -1.896450 -1.536657 0.116558 10 1 0 -3.923619 -0.283885 -0.391765 11 1 0 -3.031727 1.313018 -0.117391 12 6 0 1.881162 0.445373 -0.148850 13 6 0 2.998251 -0.225166 0.135267 14 1 0 1.896450 1.536657 -0.116558 15 1 0 3.923619 0.283885 0.391765 16 1 0 3.031727 -1.313018 0.117391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548195 0.000000 3 H 1.097961 2.177945 0.000000 4 H 1.099709 2.160910 1.762682 0.000000 5 H 2.177945 1.097961 3.082372 2.514736 0.000000 6 H 2.160910 1.099709 2.514736 3.059555 1.762682 7 C 1.504216 2.540542 2.141039 2.142815 2.772188 8 C 2.521670 3.599534 2.647143 3.227124 3.982480 9 H 2.209141 2.874194 3.095693 2.557942 2.666465 10 H 3.512032 4.485732 3.731275 4.140064 4.699554 11 H 2.790195 3.907890 2.459811 3.544590 4.534112 12 C 2.540542 1.504216 2.772188 2.758142 2.141039 13 C 3.599534 2.521670 3.982480 3.518966 2.647143 14 H 2.874194 2.209141 2.666465 3.174935 3.095693 15 H 4.485732 3.512032 4.699554 4.335668 3.731275 16 H 3.907890 2.790195 4.534112 3.738269 2.459811 6 7 8 9 10 6 H 0.000000 7 C 2.758142 0.000000 8 C 3.518966 1.333504 0.000000 9 H 3.174935 1.091868 2.093179 0.000000 10 H 4.335668 2.118956 1.086844 2.436646 0.000000 11 H 3.738269 2.118166 1.088514 3.076400 1.849555 12 C 2.142815 3.877774 4.884398 4.274252 5.855451 13 C 3.227124 4.884398 6.019470 5.067391 6.942153 14 H 2.557942 4.274252 5.067391 4.887298 6.104368 15 H 4.140064 5.855451 6.942153 6.104368 7.906669 16 H 3.544590 4.989016 6.228201 4.933249 7.049482 11 12 13 14 15 11 H 0.000000 12 C 4.989016 0.000000 13 C 6.228201 1.333504 0.000000 14 H 4.933249 1.091868 2.093179 0.000000 15 H 7.049482 2.118956 1.086844 2.436646 0.000000 16 H 6.611858 2.118166 1.088514 3.076400 1.849555 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559469 0.178705 0.504268 2 6 0 0.559469 -0.178705 -0.504268 3 1 0 -0.668194 1.269707 0.562686 4 1 0 -0.243961 -0.160477 1.501649 5 1 0 0.668194 -1.269707 -0.562686 6 1 0 0.243961 0.160477 -1.501649 7 6 0 -1.881162 -0.445373 0.148850 8 6 0 -2.998251 0.225166 -0.135267 9 1 0 -1.896450 -1.536657 0.116558 10 1 0 -3.923619 -0.283885 -0.391765 11 1 0 -3.031727 1.313018 -0.117391 12 6 0 1.881162 0.445373 -0.148850 13 6 0 2.998251 -0.225166 0.135267 14 1 0 1.896450 1.536657 -0.116558 15 1 0 3.923619 0.283885 0.391765 16 1 0 3.031727 -1.313018 0.117391 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2742464 1.3347987 1.3144136 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4849190655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Anti 2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000023 0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611710629 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007867 -0.000001075 -0.000004470 2 6 -0.000007867 0.000001075 0.000004470 3 1 0.000003171 0.000000304 -0.000003051 4 1 -0.000004669 -0.000000321 -0.000001780 5 1 -0.000003171 -0.000000304 0.000003051 6 1 0.000004669 0.000000321 0.000001780 7 6 -0.000016676 0.000009439 0.000009697 8 6 0.000005863 -0.000009117 0.000015282 9 1 0.000006036 -0.000001690 -0.000006365 10 1 -0.000000004 0.000001309 -0.000005624 11 1 -0.000001831 0.000000963 -0.000007250 12 6 0.000016676 -0.000009439 -0.000009697 13 6 -0.000005863 0.000009117 -0.000015282 14 1 -0.000006036 0.000001690 0.000006365 15 1 0.000000004 -0.000001309 0.000005624 16 1 0.000001831 -0.000000963 0.000007250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016676 RMS 0.000006800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009597 RMS 0.000003837 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.34D-08 DEPred=-5.07D-08 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.97D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00649 0.00711 0.01646 0.01879 Eigenvalues --- 0.02968 0.02968 0.02968 0.03708 0.04047 Eigenvalues --- 0.04091 0.05404 0.05421 0.09305 0.09355 Eigenvalues --- 0.12737 0.12849 0.15091 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.20242 0.21944 Eigenvalues --- 0.22000 0.22497 0.27863 0.31723 0.31942 Eigenvalues --- 0.33652 0.33713 0.33904 0.33908 0.34598 Eigenvalues --- 0.34601 0.34971 0.34986 0.35180 0.35183 Eigenvalues --- 0.58421 0.58683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.31858593D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87340 0.12660 Iteration 1 RMS(Cart)= 0.00011564 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92567 0.00000 -0.00001 0.00002 0.00001 2.92567 R2 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R3 2.07815 0.00000 0.00000 -0.00001 -0.00001 2.07814 R4 2.84256 0.00000 -0.00001 0.00002 0.00002 2.84257 R5 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R6 2.07815 0.00000 0.00000 -0.00001 -0.00001 2.07814 R7 2.84256 0.00000 -0.00001 0.00002 0.00002 2.84257 R8 2.51996 -0.00001 0.00000 -0.00002 -0.00001 2.51994 R9 2.06333 0.00000 0.00000 0.00001 0.00000 2.06334 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05699 0.00000 0.00000 0.00001 0.00000 2.05700 R12 2.51996 -0.00001 0.00000 -0.00002 -0.00001 2.51994 R13 2.06333 0.00000 0.00000 0.00001 0.00000 2.06334 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05699 0.00000 0.00000 0.00001 0.00000 2.05700 A1 1.91306 0.00000 -0.00001 0.00001 0.00000 1.91306 A2 1.88836 0.00000 -0.00001 0.00003 0.00001 1.88838 A3 1.96637 0.00000 0.00002 -0.00002 -0.00001 1.96636 A4 1.86150 0.00000 0.00001 -0.00001 0.00000 1.86151 A5 1.91540 0.00000 0.00000 0.00004 0.00003 1.91543 A6 1.91603 0.00000 0.00000 -0.00004 -0.00004 1.91599 A7 1.91306 0.00000 -0.00001 0.00001 0.00000 1.91306 A8 1.88836 0.00000 -0.00001 0.00003 0.00001 1.88838 A9 1.96637 0.00000 0.00002 -0.00002 -0.00001 1.96636 A10 1.86150 0.00000 0.00001 -0.00001 0.00000 1.86151 A11 1.91540 0.00000 0.00000 0.00004 0.00003 1.91543 A12 1.91603 0.00000 0.00000 -0.00004 -0.00004 1.91599 A13 2.18680 0.00001 -0.00002 0.00007 0.00006 2.18686 A14 2.01967 -0.00001 0.00002 -0.00008 -0.00006 2.01961 A15 2.07663 0.00000 0.00000 0.00001 0.00000 2.07664 A16 2.12706 0.00000 0.00000 0.00001 0.00001 2.12706 A17 2.12327 0.00000 -0.00001 0.00003 0.00003 2.12330 A18 2.03284 0.00000 0.00001 -0.00004 -0.00003 2.03281 A19 2.18680 0.00001 -0.00002 0.00007 0.00006 2.18686 A20 2.01967 -0.00001 0.00002 -0.00008 -0.00006 2.01961 A21 2.07663 0.00000 0.00000 0.00001 0.00000 2.07664 A22 2.12706 0.00000 0.00000 0.00001 0.00001 2.12706 A23 2.12327 0.00000 -0.00001 0.00003 0.00003 2.12330 A24 2.03284 0.00000 0.00001 -0.00004 -0.00003 2.03281 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11809 0.00000 0.00000 0.00001 0.00001 -1.11808 D3 1.00343 0.00000 0.00000 -0.00004 -0.00004 1.00339 D4 1.11809 0.00000 0.00000 -0.00001 -0.00001 1.11808 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02007 0.00000 0.00000 -0.00005 -0.00005 -1.02012 D7 -1.00343 0.00000 0.00000 0.00004 0.00004 -1.00339 D8 1.02007 0.00000 0.00000 0.00005 0.00005 1.02012 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06929 0.00000 0.00007 -0.00024 -0.00016 -2.06946 D11 1.05907 0.00000 -0.00001 -0.00028 -0.00029 1.05878 D12 0.06756 0.00000 0.00007 -0.00021 -0.00014 0.06741 D13 -3.08726 0.00000 -0.00002 -0.00026 -0.00027 -3.08753 D14 2.10816 0.00000 0.00008 -0.00022 -0.00015 2.10801 D15 -1.04666 0.00000 -0.00001 -0.00027 -0.00028 -1.04693 D16 2.06929 0.00000 -0.00007 0.00024 0.00016 2.06946 D17 -1.05907 0.00000 0.00001 0.00028 0.00029 -1.05878 D18 -0.06756 0.00000 -0.00007 0.00021 0.00014 -0.06741 D19 3.08726 0.00000 0.00002 0.00026 0.00027 3.08753 D20 -2.10816 0.00000 -0.00008 0.00022 0.00015 -2.10801 D21 1.04666 0.00000 0.00001 0.00027 0.00028 1.04693 D22 3.13460 -0.00001 -0.00008 -0.00010 -0.00018 3.13442 D23 -0.01240 0.00000 -0.00001 0.00006 0.00005 -0.01235 D24 0.00662 0.00000 0.00001 -0.00005 -0.00004 0.00658 D25 -3.14037 0.00001 0.00008 0.00010 0.00018 -3.14019 D26 -3.13460 0.00001 0.00008 0.00010 0.00018 -3.13442 D27 0.01240 0.00000 0.00001 -0.00006 -0.00005 0.01235 D28 -0.00662 0.00000 -0.00001 0.00005 0.00004 -0.00658 D29 3.14037 -0.00001 -0.00008 -0.00010 -0.00018 3.14019 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-7.576691D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559470 0.178770 0.504246 2 6 0 0.559470 -0.178770 -0.504246 3 1 0 -0.668133 1.269780 0.562594 4 1 0 -0.244022 -0.160371 1.501654 5 1 0 0.668133 -1.269780 -0.562594 6 1 0 0.244022 0.160371 -1.501654 7 6 0 -1.881183 -0.445306 0.148858 8 6 0 -2.998322 0.225170 -0.135175 9 1 0 -1.896365 -1.536588 0.116399 10 1 0 -3.923632 -0.283921 -0.391806 11 1 0 -3.031882 1.313022 -0.117305 12 6 0 1.881183 0.445306 -0.148858 13 6 0 2.998322 -0.225170 0.135175 14 1 0 1.896365 1.536588 -0.116399 15 1 0 3.923632 0.283921 0.391806 16 1 0 3.031882 -1.313022 0.117305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548199 0.000000 3 H 1.097959 2.177947 0.000000 4 H 1.099703 2.160920 1.762679 0.000000 5 H 2.177947 1.097959 3.082373 2.514743 0.000000 6 H 2.160920 1.099703 2.514743 3.059562 1.762679 7 C 1.504226 2.540545 2.141071 2.142788 2.772171 8 C 2.521708 3.599620 2.647238 3.227077 3.982519 9 H 2.209110 2.874021 3.095698 2.557957 2.666246 10 H 3.512062 4.485744 3.731372 4.140047 4.699510 11 H 2.790282 3.908066 2.459967 3.544585 4.534232 12 C 2.540545 1.504226 2.772171 2.758175 2.141071 13 C 3.599620 2.521708 3.982519 3.519127 2.647238 14 H 2.874021 2.209110 2.666246 3.174748 3.095698 15 H 4.485744 3.512062 4.699510 4.335723 3.731372 16 H 3.908066 2.790282 4.534232 3.738526 2.459967 6 7 8 9 10 6 H 0.000000 7 C 2.758175 0.000000 8 C 3.519127 1.333497 0.000000 9 H 3.174748 1.091871 2.093178 0.000000 10 H 4.335723 2.118953 1.086845 2.436649 0.000000 11 H 3.738526 2.118176 1.088516 3.076410 1.849540 12 C 2.142788 3.877785 4.884487 4.274123 5.855482 13 C 3.227077 4.884487 6.019605 5.067359 6.942234 14 H 2.557957 4.274123 5.067359 4.887065 6.104299 15 H 4.140047 5.855482 6.942234 6.104299 7.906709 16 H 3.544585 4.989202 6.228414 4.933315 7.049639 11 12 13 14 15 11 H 0.000000 12 C 4.989202 0.000000 13 C 6.228414 1.333497 0.000000 14 H 4.933315 1.091871 2.093178 0.000000 15 H 7.049639 2.118953 1.086845 2.436649 0.000000 16 H 6.612139 2.118176 1.088516 3.076410 1.849540 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559470 0.178770 0.504246 2 6 0 0.559470 -0.178770 -0.504246 3 1 0 -0.668133 1.269780 0.562594 4 1 0 -0.244022 -0.160371 1.501654 5 1 0 0.668133 -1.269780 -0.562594 6 1 0 0.244022 0.160371 -1.501654 7 6 0 -1.881183 -0.445306 0.148858 8 6 0 -2.998322 0.225170 -0.135175 9 1 0 -1.896365 -1.536588 0.116399 10 1 0 -3.923632 -0.283921 -0.391806 11 1 0 -3.031882 1.313022 -0.117305 12 6 0 1.881183 0.445306 -0.148858 13 6 0 2.998322 -0.225170 0.135175 14 1 0 1.896365 1.536588 -0.116399 15 1 0 3.923632 0.283921 0.391806 16 1 0 3.031882 -1.313022 0.117305 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2754260 1.3347565 1.3143693 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4839213366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Anti 2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000006 0.000004 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611710638 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002174 -0.000002614 -0.000005368 2 6 -0.000002174 0.000002614 0.000005368 3 1 0.000000804 0.000000699 -0.000002826 4 1 0.000000091 -0.000000115 0.000001362 5 1 -0.000000804 -0.000000699 0.000002826 6 1 -0.000000091 0.000000115 -0.000001362 7 6 -0.000001986 0.000003307 0.000001638 8 6 0.000002090 -0.000000801 0.000002023 9 1 0.000001611 -0.000000900 -0.000001688 10 1 -0.000000500 -0.000000530 0.000000370 11 1 -0.000000380 -0.000000296 -0.000001653 12 6 0.000001986 -0.000003307 -0.000001638 13 6 -0.000002090 0.000000801 -0.000002023 14 1 -0.000001611 0.000000900 0.000001688 15 1 0.000000500 0.000000530 -0.000000370 16 1 0.000000380 0.000000296 0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005368 RMS 0.000001914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007017 RMS 0.000001238 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.24D-09 DEPred=-7.58D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.84D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00451 0.00711 0.01646 0.01860 Eigenvalues --- 0.02960 0.02968 0.02968 0.03764 0.04047 Eigenvalues --- 0.04219 0.05398 0.05404 0.09354 0.09411 Eigenvalues --- 0.12708 0.12849 0.15047 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.20492 0.21944 Eigenvalues --- 0.22000 0.22309 0.28420 0.31942 0.32156 Eigenvalues --- 0.33713 0.33896 0.33908 0.33979 0.34578 Eigenvalues --- 0.34598 0.34986 0.34990 0.35180 0.35183 Eigenvalues --- 0.58224 0.58683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.64364815D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.32601 -0.28778 -0.03823 Iteration 1 RMS(Cart)= 0.00011553 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.79D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92567 -0.00001 0.00001 -0.00003 -0.00003 2.92564 R2 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R3 2.07814 0.00000 0.00000 0.00001 0.00000 2.07814 R4 2.84257 0.00000 0.00001 -0.00001 0.00000 2.84257 R5 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R6 2.07814 0.00000 0.00000 0.00001 0.00000 2.07814 R7 2.84257 0.00000 0.00001 -0.00001 0.00000 2.84257 R8 2.51994 0.00000 -0.00001 0.00000 -0.00001 2.51994 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51994 0.00000 -0.00001 0.00000 -0.00001 2.51994 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 1.91306 0.00000 0.00000 -0.00001 -0.00001 1.91305 A2 1.88838 0.00000 0.00001 -0.00001 0.00000 1.88838 A3 1.96636 0.00000 -0.00001 0.00000 0.00000 1.96636 A4 1.86151 0.00000 0.00000 0.00001 0.00001 1.86152 A5 1.91543 0.00000 0.00001 0.00000 0.00001 1.91544 A6 1.91599 0.00000 -0.00001 0.00000 -0.00001 1.91598 A7 1.91306 0.00000 0.00000 -0.00001 -0.00001 1.91305 A8 1.88838 0.00000 0.00001 -0.00001 0.00000 1.88838 A9 1.96636 0.00000 -0.00001 0.00000 0.00000 1.96636 A10 1.86151 0.00000 0.00000 0.00001 0.00001 1.86152 A11 1.91543 0.00000 0.00001 0.00000 0.00001 1.91544 A12 1.91599 0.00000 -0.00001 0.00000 -0.00001 1.91598 A13 2.18686 0.00000 0.00002 0.00000 0.00003 2.18689 A14 2.01961 0.00000 -0.00003 0.00000 -0.00003 2.01958 A15 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A16 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A17 2.12330 0.00000 0.00001 0.00000 0.00001 2.12331 A18 2.03281 0.00000 -0.00001 0.00000 -0.00001 2.03280 A19 2.18686 0.00000 0.00002 0.00000 0.00003 2.18689 A20 2.01961 0.00000 -0.00003 0.00000 -0.00003 2.01958 A21 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A22 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A23 2.12330 0.00000 0.00001 0.00000 0.00001 2.12331 A24 2.03281 0.00000 -0.00001 0.00000 -0.00001 2.03280 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11808 0.00000 0.00000 0.00000 0.00001 -1.11807 D3 1.00339 0.00000 -0.00001 0.00001 -0.00001 1.00338 D4 1.11808 0.00000 0.00000 0.00000 -0.00001 1.11807 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02012 0.00000 -0.00002 0.00000 -0.00002 -1.02014 D7 -1.00339 0.00000 0.00001 -0.00001 0.00001 -1.00338 D8 1.02012 0.00000 0.00002 0.00000 0.00002 1.02014 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06946 0.00000 -0.00008 -0.00013 -0.00021 -2.06967 D11 1.05878 0.00000 -0.00009 -0.00013 -0.00022 1.05856 D12 0.06741 0.00000 -0.00007 -0.00015 -0.00021 0.06720 D13 -3.08753 0.00000 -0.00008 -0.00014 -0.00023 -3.08776 D14 2.10801 0.00000 -0.00007 -0.00013 -0.00020 2.10781 D15 -1.04693 0.00000 -0.00009 -0.00013 -0.00021 -1.04715 D16 2.06946 0.00000 0.00008 0.00013 0.00021 2.06967 D17 -1.05878 0.00000 0.00009 0.00013 0.00022 -1.05856 D18 -0.06741 0.00000 0.00007 0.00015 0.00021 -0.06720 D19 3.08753 0.00000 0.00008 0.00014 0.00023 3.08776 D20 -2.10801 0.00000 0.00007 0.00013 0.00020 -2.10781 D21 1.04693 0.00000 0.00009 0.00013 0.00021 1.04715 D22 3.13442 0.00000 -0.00003 0.00004 0.00001 3.13443 D23 -0.01235 0.00000 0.00002 0.00001 0.00003 -0.01232 D24 0.00658 0.00000 -0.00002 0.00004 0.00002 0.00660 D25 -3.14019 0.00000 0.00004 0.00001 0.00004 -3.14015 D26 -3.13442 0.00000 0.00003 -0.00004 -0.00001 -3.13443 D27 0.01235 0.00000 -0.00002 -0.00001 -0.00003 0.01232 D28 -0.00658 0.00000 0.00002 -0.00004 -0.00002 -0.00660 D29 3.14019 0.00000 -0.00004 -0.00001 -0.00004 3.14015 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-1.511115D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559485 0.178822 0.504200 2 6 0 0.559485 -0.178822 -0.504200 3 1 0 -0.668118 1.269840 0.562448 4 1 0 -0.244098 -0.160255 1.501651 5 1 0 0.668118 -1.269840 -0.562448 6 1 0 0.244098 0.160255 -1.501651 7 6 0 -1.881191 -0.445260 0.148799 8 6 0 -2.998375 0.225178 -0.135131 9 1 0 -1.896304 -1.536543 0.116226 10 1 0 -3.923667 -0.283944 -0.391769 11 1 0 -3.032002 1.313027 -0.117186 12 6 0 1.881191 0.445260 -0.148799 13 6 0 2.998375 -0.225178 0.135131 14 1 0 1.896304 1.536543 -0.116226 15 1 0 3.923667 0.283944 0.391769 16 1 0 3.032002 -1.313027 0.117186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548184 0.000000 3 H 1.097959 2.177928 0.000000 4 H 1.099705 2.160909 1.762687 0.000000 5 H 2.177928 1.097959 3.082352 2.514721 0.000000 6 H 2.160909 1.099705 2.514721 3.059556 1.762687 7 C 1.504226 2.540530 2.141079 2.142781 2.772143 8 C 2.521721 3.599693 2.647269 3.227020 3.982568 9 H 2.209092 2.873888 3.095697 2.557998 2.666081 10 H 3.512070 4.485793 3.731404 4.139996 4.699533 11 H 2.790320 3.908219 2.460024 3.544518 4.534352 12 C 2.540530 1.504226 2.772143 2.758167 2.141079 13 C 3.599693 2.521721 3.982568 3.519264 2.647269 14 H 2.873888 2.209092 2.666081 3.174582 3.095697 15 H 4.485793 3.512070 4.699533 4.335829 3.731404 16 H 3.908219 2.790320 4.534352 3.738777 2.460024 6 7 8 9 10 6 H 0.000000 7 C 2.758167 0.000000 8 C 3.519264 1.333493 0.000000 9 H 3.174582 1.091873 2.093179 0.000000 10 H 4.335829 2.118950 1.086846 2.436650 0.000000 11 H 3.738777 2.118180 1.088517 3.076416 1.849534 12 C 2.142781 3.877770 4.884545 4.274020 5.855523 13 C 3.227020 4.884545 6.019706 5.067338 6.942315 14 H 2.557998 4.274020 5.067338 4.886898 6.104274 15 H 4.139996 5.855523 6.942315 6.104274 7.906774 16 H 3.544518 4.989337 6.228578 4.933373 7.049779 11 12 13 14 15 11 H 0.000000 12 C 4.989337 0.000000 13 C 6.228578 1.333493 0.000000 14 H 4.933373 1.091873 2.093179 0.000000 15 H 7.049779 2.118950 1.086846 2.436650 0.000000 16 H 6.612355 2.118180 1.088517 3.076416 1.849534 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559485 0.178822 0.504200 2 6 0 0.559485 -0.178822 -0.504200 3 1 0 -0.668118 1.269840 0.562448 4 1 0 -0.244098 -0.160255 1.501651 5 1 0 0.668118 -1.269840 -0.562448 6 1 0 0.244098 0.160255 -1.501651 7 6 0 -1.881191 -0.445260 0.148799 8 6 0 -2.998375 0.225178 -0.135131 9 1 0 -1.896304 -1.536543 0.116226 10 1 0 -3.923667 -0.283944 -0.391769 11 1 0 -3.032002 1.313027 -0.117186 12 6 0 1.881191 0.445260 -0.148799 13 6 0 2.998375 -0.225178 0.135131 14 1 0 1.896304 1.536543 -0.116226 15 1 0 3.923667 0.283944 0.391769 16 1 0 3.032002 -1.313027 0.117186 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2769017 1.3347296 1.3143348 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4837210021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Anti 2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611710640 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001071 -0.000000717 -0.000003477 2 6 0.000001071 0.000000717 0.000003477 3 1 -0.000000727 0.000000620 -0.000000698 4 1 0.000000072 0.000000968 0.000001408 5 1 0.000000727 -0.000000620 0.000000698 6 1 -0.000000072 -0.000000968 -0.000001408 7 6 0.000002747 -0.000001185 0.000001075 8 6 -0.000001959 0.000001926 -0.000000439 9 1 -0.000000653 0.000000100 0.000000026 10 1 0.000000222 -0.000000836 0.000000540 11 1 0.000000659 -0.000000557 -0.000000349 12 6 -0.000002747 0.000001185 -0.000001075 13 6 0.000001959 -0.000001926 0.000000439 14 1 0.000000653 -0.000000100 -0.000000026 15 1 -0.000000222 0.000000836 -0.000000540 16 1 -0.000000659 0.000000557 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001756 RMS 0.000000752 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.89D-09 DEPred=-1.51D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.53D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.00282 0.00711 0.01646 0.01874 Eigenvalues --- 0.02962 0.02968 0.02968 0.03769 0.04047 Eigenvalues --- 0.04284 0.05404 0.05486 0.09354 0.09536 Eigenvalues --- 0.12849 0.13084 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16439 0.21944 0.22000 Eigenvalues --- 0.22036 0.22895 0.28490 0.31942 0.32221 Eigenvalues --- 0.33713 0.33893 0.33908 0.34061 0.34598 Eigenvalues --- 0.34602 0.34986 0.35027 0.35180 0.35187 Eigenvalues --- 0.58683 0.59117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03998937D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.40667 -0.46756 0.05798 0.00291 Iteration 1 RMS(Cart)= 0.00007451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.12D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92564 0.00000 -0.00001 0.00001 -0.00001 2.92564 R2 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R3 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 R4 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R5 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R6 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 R7 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R8 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 1.91305 0.00000 0.00000 0.00001 0.00000 1.91306 A2 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A3 1.96636 0.00000 0.00000 0.00001 0.00001 1.96637 A4 1.86152 0.00000 0.00000 -0.00001 0.00000 1.86151 A5 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91543 A6 1.91598 0.00000 0.00000 0.00000 -0.00001 1.91597 A7 1.91305 0.00000 0.00000 0.00001 0.00000 1.91306 A8 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A9 1.96636 0.00000 0.00000 0.00001 0.00001 1.96637 A10 1.86152 0.00000 0.00000 -0.00001 0.00000 1.86151 A11 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91543 A12 1.91598 0.00000 0.00000 0.00000 -0.00001 1.91597 A13 2.18689 0.00000 0.00001 -0.00001 0.00000 2.18689 A14 2.01958 0.00000 -0.00001 0.00001 0.00000 2.01958 A15 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A16 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A17 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A18 2.03280 0.00000 0.00000 0.00001 0.00000 2.03280 A19 2.18689 0.00000 0.00001 -0.00001 0.00000 2.18689 A20 2.01958 0.00000 -0.00001 0.00001 0.00000 2.01958 A21 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A22 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A23 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A24 2.03280 0.00000 0.00000 0.00001 0.00000 2.03280 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11807 0.00000 0.00000 0.00000 0.00000 -1.11807 D3 1.00338 0.00000 0.00000 0.00000 0.00000 1.00338 D4 1.11807 0.00000 0.00000 0.00000 0.00000 1.11807 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02014 0.00000 0.00000 0.00000 0.00000 -1.02014 D7 -1.00338 0.00000 0.00000 0.00000 0.00000 -1.00338 D8 1.02014 0.00000 0.00000 0.00000 0.00000 1.02014 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06967 0.00000 -0.00007 -0.00007 -0.00014 -2.06981 D11 1.05856 0.00000 -0.00007 -0.00006 -0.00013 1.05843 D12 0.06720 0.00000 -0.00008 -0.00006 -0.00013 0.06707 D13 -3.08776 0.00000 -0.00008 -0.00005 -0.00012 -3.08788 D14 2.10781 0.00000 -0.00007 -0.00007 -0.00015 2.10767 D15 -1.04715 0.00000 -0.00007 -0.00006 -0.00014 -1.04728 D16 2.06967 0.00000 0.00007 0.00007 0.00014 2.06981 D17 -1.05856 0.00000 0.00007 0.00006 0.00013 -1.05843 D18 -0.06720 0.00000 0.00008 0.00006 0.00013 -0.06707 D19 3.08776 0.00000 0.00008 0.00005 0.00012 3.08788 D20 -2.10781 0.00000 0.00007 0.00007 0.00015 -2.10767 D21 1.04715 0.00000 0.00007 0.00006 0.00014 1.04728 D22 3.13443 0.00000 0.00001 0.00000 0.00001 3.13444 D23 -0.01232 0.00000 0.00001 0.00001 0.00001 -0.01231 D24 0.00660 0.00000 0.00001 -0.00001 0.00000 0.00661 D25 -3.14015 0.00000 0.00001 0.00000 0.00000 -3.14014 D26 -3.13443 0.00000 -0.00001 0.00000 -0.00001 -3.13444 D27 0.01232 0.00000 -0.00001 -0.00001 -0.00001 0.01231 D28 -0.00660 0.00000 -0.00001 0.00001 0.00000 -0.00661 D29 3.14015 0.00000 -0.00001 0.00000 0.00000 3.14014 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-3.635622D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559505 0.178850 0.504166 2 6 0 0.559505 -0.178850 -0.504166 3 1 0 -0.668141 1.269872 0.562353 4 1 0 -0.244162 -0.160171 1.501652 5 1 0 0.668141 -1.269872 -0.562353 6 1 0 0.244162 0.160171 -1.501652 7 6 0 -1.881201 -0.445244 0.148756 8 6 0 -2.998410 0.225183 -0.135104 9 1 0 -1.896290 -1.536525 0.116122 10 1 0 -3.923698 -0.283949 -0.391740 11 1 0 -3.032063 1.313029 -0.117100 12 6 0 1.881201 0.445244 -0.148756 13 6 0 2.998410 -0.225183 0.135104 14 1 0 1.896290 1.536525 -0.116122 15 1 0 3.923698 0.283949 0.391740 16 1 0 3.032063 -1.313029 0.117100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548181 0.000000 3 H 1.097960 2.177929 0.000000 4 H 1.099707 2.160910 1.762687 0.000000 5 H 2.177929 1.097960 3.082355 2.514726 0.000000 6 H 2.160910 1.099707 2.514726 3.059561 1.762687 7 C 1.504224 2.540535 2.141074 2.142777 2.772153 8 C 2.521720 3.599751 2.647258 3.226973 3.982628 9 H 2.209092 2.873842 3.095697 2.558040 2.666034 10 H 3.512068 4.485843 3.731394 4.139956 4.699589 11 H 2.790319 3.908310 2.460009 3.544442 4.534440 12 C 2.540535 1.504224 2.772153 2.758177 2.141074 13 C 3.599751 2.521720 3.982628 3.519368 2.647258 14 H 2.873842 2.209092 2.666034 3.174509 3.095697 15 H 4.485843 3.512068 4.699589 4.335920 3.731394 16 H 3.908310 2.790319 4.534440 3.738946 2.460009 6 7 8 9 10 6 H 0.000000 7 C 2.758177 0.000000 8 C 3.519368 1.333493 0.000000 9 H 3.174509 1.091874 2.093179 0.000000 10 H 4.335920 2.118949 1.086846 2.436648 0.000000 11 H 3.738946 2.118180 1.088516 3.076416 1.849535 12 C 2.142777 3.877777 4.884590 4.273992 5.855563 13 C 3.226973 4.884590 6.019775 5.067353 6.942377 14 H 2.558040 4.273992 5.067353 4.886843 6.104289 15 H 4.139956 5.855563 6.942377 6.104289 7.906830 16 H 3.544442 4.989411 6.228669 4.933418 7.049861 11 12 13 14 15 11 H 0.000000 12 C 4.989411 0.000000 13 C 6.228669 1.333493 0.000000 14 H 4.933418 1.091874 2.093179 0.000000 15 H 7.049861 2.118949 1.086846 2.436648 0.000000 16 H 6.612463 2.118180 1.088516 3.076416 1.849535 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559505 0.178850 0.504166 2 6 0 0.559505 -0.178850 -0.504166 3 1 0 -0.668141 1.269872 0.562353 4 1 0 -0.244162 -0.160171 1.501652 5 1 0 0.668141 -1.269872 -0.562353 6 1 0 0.244162 0.160171 -1.501652 7 6 0 -1.881201 -0.445244 0.148756 8 6 0 -2.998410 0.225183 -0.135104 9 1 0 -1.896290 -1.536525 0.116122 10 1 0 -3.923698 -0.283949 -0.391740 11 1 0 -3.032063 1.313029 -0.117100 12 6 0 1.881201 0.445244 -0.148756 13 6 0 2.998410 -0.225183 0.135104 14 1 0 1.896290 1.536525 -0.116122 15 1 0 3.923698 0.283949 0.391740 16 1 0 3.032063 -1.313029 0.117100 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777886 1.3347083 1.3143074 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4833166483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Anti 2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611710641 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000512 -0.000000085 -0.000001755 2 6 0.000000512 0.000000085 0.000001755 3 1 -0.000000279 0.000000317 -0.000000526 4 1 0.000000323 0.000000980 0.000000593 5 1 0.000000279 -0.000000317 0.000000526 6 1 -0.000000323 -0.000000980 -0.000000593 7 6 0.000002203 -0.000001694 0.000000170 8 6 -0.000001502 0.000001196 -0.000000623 9 1 -0.000000728 0.000000317 0.000000542 10 1 0.000000200 -0.000000629 0.000000511 11 1 0.000000529 -0.000000282 -0.000000437 12 6 -0.000002203 0.000001694 -0.000000170 13 6 0.000001502 -0.000001196 0.000000623 14 1 0.000000728 -0.000000317 -0.000000542 15 1 -0.000000200 0.000000629 -0.000000511 16 1 -0.000000529 0.000000282 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001632 RMS 0.000000532 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.02D-10 DEPred=-3.64D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.67D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.00232 0.00711 0.01646 0.01893 Eigenvalues --- 0.02956 0.02968 0.02968 0.03766 0.04047 Eigenvalues --- 0.04246 0.05404 0.05483 0.09355 0.09627 Eigenvalues --- 0.12849 0.12945 0.15643 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16031 0.20594 0.21944 Eigenvalues --- 0.22000 0.22507 0.28747 0.31942 0.32006 Eigenvalues --- 0.33678 0.33713 0.33908 0.33909 0.34598 Eigenvalues --- 0.34655 0.34978 0.34986 0.35180 0.35200 Eigenvalues --- 0.58683 0.58714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.75203221D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.58123 -0.60969 -0.06480 0.07913 0.01413 Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92564 0.00000 0.00000 0.00000 -0.00001 2.92563 R2 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R3 2.07814 0.00000 0.00000 0.00000 0.00000 2.07815 R4 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R5 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R6 2.07814 0.00000 0.00000 0.00000 0.00000 2.07815 R7 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R8 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A2 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A3 1.96637 0.00000 0.00001 0.00000 0.00001 1.96638 A4 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A5 1.91543 0.00000 -0.00001 0.00000 -0.00001 1.91543 A6 1.91597 0.00000 0.00000 0.00000 0.00000 1.91598 A7 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A8 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A9 1.96637 0.00000 0.00001 0.00000 0.00001 1.96638 A10 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A11 1.91543 0.00000 -0.00001 0.00000 -0.00001 1.91543 A12 1.91597 0.00000 0.00000 0.00000 0.00000 1.91598 A13 2.18689 0.00000 -0.00001 0.00000 -0.00001 2.18688 A14 2.01958 0.00000 0.00001 0.00000 0.00001 2.01960 A15 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A16 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A17 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A18 2.03280 0.00000 0.00001 0.00000 0.00001 2.03281 A19 2.18689 0.00000 -0.00001 0.00000 -0.00001 2.18688 A20 2.01958 0.00000 0.00001 0.00000 0.00001 2.01960 A21 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A22 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A23 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A24 2.03280 0.00000 0.00001 0.00000 0.00001 2.03281 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11807 0.00000 0.00000 0.00000 -0.00001 -1.11808 D3 1.00338 0.00000 0.00000 0.00000 0.00000 1.00338 D4 1.11807 0.00000 0.00000 0.00000 0.00001 1.11808 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02014 0.00000 0.00001 0.00000 0.00001 -1.02013 D7 -1.00338 0.00000 0.00000 0.00000 0.00000 -1.00338 D8 1.02014 0.00000 -0.00001 0.00000 -0.00001 1.02013 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06981 0.00000 -0.00005 -0.00001 -0.00006 -2.06986 D11 1.05843 0.00000 -0.00004 0.00000 -0.00004 1.05838 D12 0.06707 0.00000 -0.00005 -0.00001 -0.00006 0.06701 D13 -3.08788 0.00000 -0.00004 0.00000 -0.00004 -3.08792 D14 2.10767 0.00000 -0.00006 -0.00001 -0.00006 2.10760 D15 -1.04728 0.00000 -0.00005 0.00000 -0.00005 -1.04733 D16 2.06981 0.00000 0.00005 0.00001 0.00006 2.06986 D17 -1.05843 0.00000 0.00004 0.00000 0.00004 -1.05838 D18 -0.06707 0.00000 0.00005 0.00001 0.00006 -0.06701 D19 3.08788 0.00000 0.00004 0.00000 0.00004 3.08792 D20 -2.10767 0.00000 0.00006 0.00001 0.00006 -2.10760 D21 1.04728 0.00000 0.00005 0.00000 0.00005 1.04733 D22 3.13444 0.00000 0.00002 0.00000 0.00002 3.13446 D23 -0.01231 0.00000 0.00000 0.00001 0.00001 -0.01230 D24 0.00661 0.00000 0.00001 0.00000 0.00000 0.00661 D25 -3.14014 0.00000 -0.00001 0.00000 0.00000 -3.14015 D26 -3.13444 0.00000 -0.00002 0.00000 -0.00002 -3.13446 D27 0.01231 0.00000 0.00000 -0.00001 -0.00001 0.01230 D28 -0.00661 0.00000 -0.00001 0.00000 0.00000 -0.00661 D29 3.14014 0.00000 0.00001 0.00000 0.00000 3.14015 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.105462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559515 0.178857 0.504149 2 6 0 0.559515 -0.178857 -0.504149 3 1 0 -0.668160 1.269880 0.562311 4 1 0 -0.244187 -0.160136 1.501651 5 1 0 0.668160 -1.269880 -0.562311 6 1 0 0.244187 0.160136 -1.501651 7 6 0 -1.881205 -0.445246 0.148734 8 6 0 -2.998421 0.225184 -0.135095 9 1 0 -1.896294 -1.536526 0.116080 10 1 0 -3.923712 -0.283947 -0.391720 11 1 0 -3.032072 1.313030 -0.117067 12 6 0 1.881205 0.445246 -0.148734 13 6 0 2.998421 -0.225184 0.135095 14 1 0 1.896294 1.536526 -0.116080 15 1 0 3.923712 0.283947 0.391720 16 1 0 3.032072 -1.313030 0.117067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548178 0.000000 3 H 1.097960 2.177927 0.000000 4 H 1.099708 2.160908 1.762685 0.000000 5 H 2.177927 1.097960 3.082354 2.514726 0.000000 6 H 2.160908 1.099708 2.514726 3.059560 1.762685 7 C 1.504224 2.540538 2.141070 2.142778 2.772159 8 C 2.521714 3.599772 2.647241 3.226951 3.982656 9 H 2.209099 2.873838 3.095699 2.558068 2.666034 10 H 3.512064 4.485867 3.731377 4.139938 4.699622 11 H 2.790304 3.908332 2.459979 3.544400 4.534466 12 C 2.540538 1.504224 2.772159 2.758178 2.141070 13 C 3.599772 2.521714 3.982656 3.519406 2.647241 14 H 2.873838 2.209099 2.666034 3.174488 3.095699 15 H 4.485867 3.512064 4.699622 4.335959 3.731377 16 H 3.908332 2.790304 4.534466 3.738999 2.459979 6 7 8 9 10 6 H 0.000000 7 C 2.758178 0.000000 8 C 3.519406 1.333494 0.000000 9 H 3.174488 1.091873 2.093178 0.000000 10 H 4.335959 2.118949 1.086846 2.436645 0.000000 11 H 3.738999 2.118178 1.088516 3.076414 1.849538 12 C 2.142778 3.877781 4.884605 4.273996 5.855580 13 C 3.226951 4.884605 6.019797 5.067368 6.942400 14 H 2.558068 4.273996 5.067368 4.886846 6.104307 15 H 4.139938 5.855580 6.942400 6.104307 7.906854 16 H 3.544400 4.989423 6.228687 4.933431 7.049880 11 12 13 14 15 11 H 0.000000 12 C 4.989423 0.000000 13 C 6.228687 1.333494 0.000000 14 H 4.933431 1.091873 2.093178 0.000000 15 H 7.049880 2.118949 1.086846 2.436645 0.000000 16 H 6.612478 2.118178 1.088516 3.076414 1.849538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559515 0.178857 0.504149 2 6 0 0.559515 -0.178857 -0.504149 3 1 0 -0.668160 1.269880 0.562311 4 1 0 -0.244187 -0.160136 1.501651 5 1 0 0.668160 -1.269880 -0.562311 6 1 0 0.244187 0.160136 -1.501651 7 6 0 -1.881205 -0.445246 0.148734 8 6 0 -2.998421 0.225184 -0.135095 9 1 0 -1.896294 -1.536526 0.116080 10 1 0 -3.923712 -0.283947 -0.391720 11 1 0 -3.032072 1.313030 -0.117067 12 6 0 1.881205 0.445246 -0.148734 13 6 0 2.998421 -0.225184 0.135095 14 1 0 1.896294 1.536526 -0.116080 15 1 0 3.923712 0.283947 0.391720 16 1 0 3.032072 -1.313030 0.117067 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2781249 1.3347020 1.3142978 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4832259474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Anti 2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611710641 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000134 0.000000251 -0.000000151 2 6 -0.000000134 -0.000000251 0.000000151 3 1 -0.000000134 0.000000236 -0.000000552 4 1 -0.000000074 0.000000737 0.000000088 5 1 0.000000134 -0.000000236 0.000000552 6 1 0.000000074 -0.000000737 -0.000000088 7 6 0.000000076 -0.000000208 0.000000276 8 6 -0.000000121 -0.000000068 -0.000000230 9 1 0.000000023 0.000000056 0.000000746 10 1 0.000000031 -0.000000312 0.000000105 11 1 -0.000000020 -0.000000156 -0.000000590 12 6 -0.000000076 0.000000208 -0.000000276 13 6 0.000000121 0.000000068 0.000000230 14 1 -0.000000023 -0.000000056 -0.000000746 15 1 -0.000000031 0.000000312 -0.000000105 16 1 0.000000020 0.000000156 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000746 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000053 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.14D-10 DEPred=-9.11D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.88D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00242 0.00711 0.01646 0.01882 Eigenvalues --- 0.02968 0.02968 0.02978 0.03745 0.04047 Eigenvalues --- 0.04115 0.05368 0.05404 0.09355 0.09597 Eigenvalues --- 0.12120 0.12849 0.13956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16017 0.19440 0.21944 Eigenvalues --- 0.22000 0.22291 0.29107 0.31942 0.32205 Eigenvalues --- 0.33713 0.33747 0.33908 0.33913 0.34598 Eigenvalues --- 0.34626 0.34986 0.34989 0.35180 0.35201 Eigenvalues --- 0.58020 0.58683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.92147028D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.98718 0.05000 -0.07002 0.03342 -0.00058 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.16D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R2 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R3 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R4 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R5 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R6 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R7 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R8 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A2 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A3 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A4 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A5 1.91543 0.00000 0.00000 0.00000 0.00000 1.91543 A6 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A7 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A8 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A9 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A10 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A11 1.91543 0.00000 0.00000 0.00000 0.00000 1.91543 A12 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A13 2.18688 0.00000 0.00000 0.00000 0.00000 2.18687 A14 2.01960 0.00000 0.00000 0.00000 0.00000 2.01960 A15 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A16 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A17 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A18 2.03281 0.00000 0.00000 0.00000 0.00000 2.03281 A19 2.18688 0.00000 0.00000 0.00000 0.00000 2.18687 A20 2.01960 0.00000 0.00000 0.00000 0.00000 2.01960 A21 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A22 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A23 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A24 2.03281 0.00000 0.00000 0.00000 0.00000 2.03281 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11808 0.00000 0.00000 0.00000 0.00000 -1.11808 D3 1.00338 0.00000 0.00000 0.00000 0.00000 1.00338 D4 1.11808 0.00000 0.00000 0.00000 0.00000 1.11808 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02013 0.00000 0.00000 0.00000 0.00000 -1.02013 D7 -1.00338 0.00000 0.00000 0.00000 0.00000 -1.00338 D8 1.02013 0.00000 0.00000 0.00000 0.00000 1.02013 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06986 0.00000 0.00000 0.00000 0.00000 -2.06986 D11 1.05838 0.00000 0.00000 0.00000 0.00000 1.05839 D12 0.06701 0.00000 0.00000 0.00000 0.00000 0.06701 D13 -3.08792 0.00000 0.00000 0.00000 0.00000 -3.08792 D14 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 D15 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04733 D16 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986 D17 -1.05838 0.00000 0.00000 0.00000 0.00000 -1.05839 D18 -0.06701 0.00000 0.00000 0.00000 0.00000 -0.06701 D19 3.08792 0.00000 0.00000 0.00000 0.00000 3.08792 D20 -2.10760 0.00000 0.00000 0.00000 0.00000 -2.10760 D21 1.04733 0.00000 0.00000 0.00000 0.00000 1.04733 D22 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D23 -0.01230 0.00000 0.00000 0.00000 0.00000 -0.01230 D24 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D25 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D26 -3.13446 0.00000 0.00000 0.00000 0.00000 -3.13446 D27 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D28 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D29 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.999816D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.098 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6101 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1962 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6652 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6566 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.746 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7773 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.6101 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.1962 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6652 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6566 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.746 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7773 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2988 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7143 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9827 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8713 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6566 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4714 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2988 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7143 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9827 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8713 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6566 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4714 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.061 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.4897 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.061 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.4493 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.4897 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.4493 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -118.5945 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.641 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 3.8395 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -176.925 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 120.7567 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -60.0078 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 118.5945 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -60.641 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -3.8395 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 176.925 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -120.7567 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 60.0078 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.5914 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.7046 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3788 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9172 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.5914 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.7046 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3788 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559515 0.178857 0.504149 2 6 0 0.559515 -0.178857 -0.504149 3 1 0 -0.668160 1.269880 0.562311 4 1 0 -0.244187 -0.160136 1.501651 5 1 0 0.668160 -1.269880 -0.562311 6 1 0 0.244187 0.160136 -1.501651 7 6 0 -1.881205 -0.445246 0.148734 8 6 0 -2.998421 0.225184 -0.135095 9 1 0 -1.896294 -1.536526 0.116080 10 1 0 -3.923712 -0.283947 -0.391720 11 1 0 -3.032072 1.313030 -0.117067 12 6 0 1.881205 0.445246 -0.148734 13 6 0 2.998421 -0.225184 0.135095 14 1 0 1.896294 1.536526 -0.116080 15 1 0 3.923712 0.283947 0.391720 16 1 0 3.032072 -1.313030 0.117067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548178 0.000000 3 H 1.097960 2.177927 0.000000 4 H 1.099708 2.160908 1.762685 0.000000 5 H 2.177927 1.097960 3.082354 2.514726 0.000000 6 H 2.160908 1.099708 2.514726 3.059560 1.762685 7 C 1.504224 2.540538 2.141070 2.142778 2.772159 8 C 2.521714 3.599772 2.647241 3.226951 3.982656 9 H 2.209099 2.873838 3.095699 2.558068 2.666034 10 H 3.512064 4.485867 3.731377 4.139938 4.699622 11 H 2.790304 3.908332 2.459979 3.544400 4.534466 12 C 2.540538 1.504224 2.772159 2.758178 2.141070 13 C 3.599772 2.521714 3.982656 3.519406 2.647241 14 H 2.873838 2.209099 2.666034 3.174488 3.095699 15 H 4.485867 3.512064 4.699622 4.335959 3.731377 16 H 3.908332 2.790304 4.534466 3.738999 2.459979 6 7 8 9 10 6 H 0.000000 7 C 2.758178 0.000000 8 C 3.519406 1.333494 0.000000 9 H 3.174488 1.091873 2.093178 0.000000 10 H 4.335959 2.118949 1.086846 2.436645 0.000000 11 H 3.738999 2.118178 1.088516 3.076414 1.849538 12 C 2.142778 3.877781 4.884605 4.273996 5.855580 13 C 3.226951 4.884605 6.019797 5.067368 6.942400 14 H 2.558068 4.273996 5.067368 4.886846 6.104307 15 H 4.139938 5.855580 6.942400 6.104307 7.906854 16 H 3.544400 4.989423 6.228687 4.933431 7.049880 11 12 13 14 15 11 H 0.000000 12 C 4.989423 0.000000 13 C 6.228687 1.333494 0.000000 14 H 4.933431 1.091873 2.093178 0.000000 15 H 7.049880 2.118949 1.086846 2.436645 0.000000 16 H 6.612478 2.118178 1.088516 3.076414 1.849538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559515 0.178857 0.504149 2 6 0 0.559515 -0.178857 -0.504149 3 1 0 -0.668160 1.269880 0.562311 4 1 0 -0.244187 -0.160136 1.501651 5 1 0 0.668160 -1.269880 -0.562311 6 1 0 0.244187 0.160136 -1.501651 7 6 0 -1.881205 -0.445246 0.148734 8 6 0 -2.998421 0.225184 -0.135095 9 1 0 -1.896294 -1.536526 0.116080 10 1 0 -3.923712 -0.283947 -0.391720 11 1 0 -3.032072 1.313030 -0.117067 12 6 0 1.881205 0.445246 -0.148734 13 6 0 2.998421 -0.225184 0.135095 14 1 0 1.896294 1.536526 -0.116080 15 1 0 3.923712 0.283947 0.391720 16 1 0 3.032072 -1.313030 0.117067 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2781249 1.3347020 1.3142978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76793 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40102 -0.39954 -0.38020 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02740 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18785 0.18828 Alpha virt. eigenvalues -- 0.19135 0.20591 0.24361 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53182 0.54842 0.58047 0.60562 0.60756 Alpha virt. eigenvalues -- 0.65083 0.66978 0.67848 0.68783 0.70380 Alpha virt. eigenvalues -- 0.74652 0.76287 0.79369 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90044 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96570 0.99384 1.10446 Alpha virt. eigenvalues -- 1.17500 1.18904 1.30465 1.30960 1.33676 Alpha virt. eigenvalues -- 1.37827 1.47354 1.48768 1.60924 1.62168 Alpha virt. eigenvalues -- 1.67719 1.71134 1.75443 1.85536 1.90205 Alpha virt. eigenvalues -- 1.91172 1.94116 1.98928 1.99921 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13620 2.20153 2.23351 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35737 2.41831 2.46357 2.51936 Alpha virt. eigenvalues -- 2.59871 2.61718 2.78460 2.78808 2.85136 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12833 4.18609 4.32154 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054575 0.351907 0.367802 0.363118 -0.038444 -0.043984 2 C 0.351907 5.054575 -0.038444 -0.043984 0.367802 0.363118 3 H 0.367802 -0.038444 0.597674 -0.035496 0.005349 -0.004588 4 H 0.363118 -0.043984 -0.035496 0.596225 -0.004588 0.006297 5 H -0.038444 0.367802 0.005349 -0.004588 0.597674 -0.035496 6 H -0.043984 0.363118 -0.004588 0.006297 -0.035496 0.596225 7 C 0.388343 -0.041035 -0.037933 -0.032391 -0.002063 0.000500 8 C -0.032348 -0.001592 -0.006768 0.000816 0.000083 0.001649 9 H -0.056905 -0.002108 0.005400 -0.001956 0.004043 -0.000168 10 H 0.004903 -0.000103 0.000054 -0.000207 0.000005 -0.000051 11 H -0.012405 0.000191 0.007086 0.000154 0.000020 0.000066 12 C -0.041035 0.388343 -0.002063 0.000500 -0.037933 -0.032391 13 C -0.001592 -0.032348 0.000083 0.001649 -0.006768 0.000816 14 H -0.002108 -0.056905 0.004043 -0.000168 0.005400 -0.001956 15 H -0.000103 0.004903 0.000005 -0.000051 0.000054 -0.000207 16 H 0.000191 -0.012405 0.000020 0.000066 0.007086 0.000154 7 8 9 10 11 12 1 C 0.388343 -0.032348 -0.056905 0.004903 -0.012405 -0.041035 2 C -0.041035 -0.001592 -0.002108 -0.000103 0.000191 0.388343 3 H -0.037933 -0.006768 0.005400 0.000054 0.007086 -0.002063 4 H -0.032391 0.000816 -0.001956 -0.000207 0.000154 0.000500 5 H -0.002063 0.000083 0.004043 0.000005 0.000020 -0.037933 6 H 0.000500 0.001649 -0.000168 -0.000051 0.000066 -0.032391 7 C 4.770339 0.685006 0.367100 -0.024692 -0.035266 0.003960 8 C 0.685006 5.007055 -0.047490 0.365375 0.368716 -0.000045 9 H 0.367100 -0.047490 0.610168 -0.008203 0.006120 0.000030 10 H -0.024692 0.365375 -0.008203 0.568443 -0.043782 0.000002 11 H -0.035266 0.368716 0.006120 -0.043782 0.574901 -0.000008 12 C 0.003960 -0.000045 0.000030 0.000002 -0.000008 4.770339 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685006 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367100 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024692 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035266 13 14 15 16 1 C -0.001592 -0.002108 -0.000103 0.000191 2 C -0.032348 -0.056905 0.004903 -0.012405 3 H 0.000083 0.004043 0.000005 0.000020 4 H 0.001649 -0.000168 -0.000051 0.000066 5 H -0.006768 0.005400 0.000054 0.007086 6 H 0.000816 -0.001956 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685006 0.367100 -0.024692 -0.035266 13 C 5.007055 -0.047490 0.365375 0.368716 14 H -0.047490 0.610168 -0.008203 0.006120 15 H 0.365375 -0.008203 0.568443 -0.043782 16 H 0.368716 0.006120 -0.043782 0.574901 Mulliken charges: 1 1 C -0.301914 2 C -0.301914 3 H 0.137778 4 H 0.150016 5 H 0.137778 6 H 0.150016 7 C -0.041847 8 C -0.340457 9 H 0.123963 10 H 0.138255 11 H 0.134208 12 C -0.041847 13 C -0.340457 14 H 0.123963 15 H 0.138255 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 2 C -0.014121 7 C 0.082115 8 C -0.067995 12 C 0.082115 13 C -0.067995 Electronic spatial extent (au): = 926.3081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3808 YY= -35.7644 ZZ= -40.5725 XY= 0.0848 XZ= 1.1480 YZ= -0.1021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4748 ZZ= -2.3333 XY= 0.0848 XZ= 1.1480 YZ= -0.1021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4182 YYYY= -100.1669 ZZZZ= -84.1751 XXXY= 8.2005 XXXZ= 27.8730 YYYX= 0.5413 YYYZ= -0.9701 ZZZX= -0.2553 ZZZY= -2.0606 XXYY= -187.2930 XXZZ= -215.8071 YYZZ= -33.3356 XXYZ= 1.7378 YYXZ= 0.3337 ZZXY= 0.8979 N-N= 2.114832259474D+02 E-N=-9.649329883447D+02 KE= 2.322229964699D+02 Symmetry AG KE= 1.176805521538D+02 Symmetry AU KE= 1.145424443161D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||# freq b3lyp/6-31g(d) geom=connectivity opt=vtight, int=ultra fine||Frequency Analysis of hexadiene (Anti 2)||0,1|C,-0.5595150254,0. 1788574552,0.5041494935|C,0.5595150254,-0.1788574552,-0.5041494935|H,- 0.6681599135,1.2698800312,0.5623111458|H,-0.2441872065,-0.1601363512,1 .5016510009|H,0.6681599135,-1.2698800312,-0.5623111458|H,0.2441872065, 0.1601363512,-1.5016510009|C,-1.8812046009,-0.4452457515,0.1487336783| C,-2.9984212875,0.2251835658,-0.1350948094|H,-1.8962935526,-1.53652625 96,0.1160797434|H,-3.9237118099,-0.2839472298,-0.3917204789|H,-3.03207 24647,1.3130297508,-0.1170668797|C,1.8812046009,0.4452457515,-0.148733 6783|C,2.9984212875,-0.2251835658,0.1350948094|H,1.8962935526,1.536526 2596,-0.1160797434|H,3.9237118099,0.2839472298,0.3917204789|H,3.032072 4647,-1.3130297508,0.1170668797||Version=EM64W-G09RevD.01|State=1-AG|H F=-234.6117106|RMSD=8.340e-009|RMSF=3.082e-007|Dipole=0.,0.,0.|Quadrup ole=-0.1052446,1.8399874,-1.7347429,0.0630796,0.8535296,-0.0758798|PG= CI [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 22:05:07 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Anti 2).chk" ---------------------------------------- Frequency Analysis of hexadiene (Anti 2) ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5595150254,0.1788574552,0.5041494935 C,0,0.5595150254,-0.1788574552,-0.5041494935 H,0,-0.6681599135,1.2698800312,0.5623111458 H,0,-0.2441872065,-0.1601363512,1.5016510009 H,0,0.6681599135,-1.2698800312,-0.5623111458 H,0,0.2441872065,0.1601363512,-1.5016510009 C,0,-1.8812046009,-0.4452457515,0.1487336783 C,0,-2.9984212875,0.2251835658,-0.1350948094 H,0,-1.8962935526,-1.5365262596,0.1160797434 H,0,-3.9237118099,-0.2839472298,-0.3917204789 H,0,-3.0320724647,1.3130297508,-0.1170668797 C,0,1.8812046009,0.4452457515,-0.1487336783 C,0,2.9984212875,-0.2251835658,0.1350948094 H,0,1.8962935526,1.5365262596,-0.1160797434 H,0,3.9237118099,0.2839472298,0.3917204789 H,0,3.0320724647,-1.3130297508,0.1170668797 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5042 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.098 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5042 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3335 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3335 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.6101 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1962 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 112.6652 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.6566 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.746 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.7773 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.6101 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 108.1962 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 112.6652 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 106.6566 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 109.746 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 109.7773 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 125.2988 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 115.7143 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.9827 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 121.8713 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 121.6566 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 116.4714 calculate D2E/DX2 analytically ! ! A19 A(2,12,13) 125.2988 calculate D2E/DX2 analytically ! ! A20 A(2,12,14) 115.7143 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.9827 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8713 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.6566 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.4714 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -64.061 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 57.4897 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 64.061 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,12) -58.4493 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -57.4897 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 58.4493 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -118.5945 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 60.641 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 3.8395 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -176.925 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) 120.7567 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) -60.0078 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) 118.5945 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -60.641 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,13) -3.8395 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,14) 176.925 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) -120.7567 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,14) 60.0078 calculate D2E/DX2 analytically ! ! D22 D(1,7,8,10) 179.5914 calculate D2E/DX2 analytically ! ! D23 D(1,7,8,11) -0.7046 calculate D2E/DX2 analytically ! ! D24 D(9,7,8,10) 0.3788 calculate D2E/DX2 analytically ! ! D25 D(9,7,8,11) -179.9172 calculate D2E/DX2 analytically ! ! D26 D(2,12,13,15) -179.5914 calculate D2E/DX2 analytically ! ! D27 D(2,12,13,16) 0.7046 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) -0.3788 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) 179.9172 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559515 0.178857 0.504149 2 6 0 0.559515 -0.178857 -0.504149 3 1 0 -0.668160 1.269880 0.562311 4 1 0 -0.244187 -0.160136 1.501651 5 1 0 0.668160 -1.269880 -0.562311 6 1 0 0.244187 0.160136 -1.501651 7 6 0 -1.881205 -0.445246 0.148734 8 6 0 -2.998421 0.225184 -0.135095 9 1 0 -1.896294 -1.536526 0.116080 10 1 0 -3.923712 -0.283947 -0.391720 11 1 0 -3.032072 1.313030 -0.117067 12 6 0 1.881205 0.445246 -0.148734 13 6 0 2.998421 -0.225184 0.135095 14 1 0 1.896294 1.536526 -0.116080 15 1 0 3.923712 0.283947 0.391720 16 1 0 3.032072 -1.313030 0.117067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548178 0.000000 3 H 1.097960 2.177927 0.000000 4 H 1.099708 2.160908 1.762685 0.000000 5 H 2.177927 1.097960 3.082354 2.514726 0.000000 6 H 2.160908 1.099708 2.514726 3.059560 1.762685 7 C 1.504224 2.540538 2.141070 2.142778 2.772159 8 C 2.521714 3.599772 2.647241 3.226951 3.982656 9 H 2.209099 2.873838 3.095699 2.558068 2.666034 10 H 3.512064 4.485867 3.731377 4.139938 4.699622 11 H 2.790304 3.908332 2.459979 3.544400 4.534466 12 C 2.540538 1.504224 2.772159 2.758178 2.141070 13 C 3.599772 2.521714 3.982656 3.519406 2.647241 14 H 2.873838 2.209099 2.666034 3.174488 3.095699 15 H 4.485867 3.512064 4.699622 4.335959 3.731377 16 H 3.908332 2.790304 4.534466 3.738999 2.459979 6 7 8 9 10 6 H 0.000000 7 C 2.758178 0.000000 8 C 3.519406 1.333494 0.000000 9 H 3.174488 1.091873 2.093178 0.000000 10 H 4.335959 2.118949 1.086846 2.436645 0.000000 11 H 3.738999 2.118178 1.088516 3.076414 1.849538 12 C 2.142778 3.877781 4.884605 4.273996 5.855580 13 C 3.226951 4.884605 6.019797 5.067368 6.942400 14 H 2.558068 4.273996 5.067368 4.886846 6.104307 15 H 4.139938 5.855580 6.942400 6.104307 7.906854 16 H 3.544400 4.989423 6.228687 4.933431 7.049880 11 12 13 14 15 11 H 0.000000 12 C 4.989423 0.000000 13 C 6.228687 1.333494 0.000000 14 H 4.933431 1.091873 2.093178 0.000000 15 H 7.049880 2.118949 1.086846 2.436645 0.000000 16 H 6.612478 2.118178 1.088516 3.076414 1.849538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559515 0.178857 0.504149 2 6 0 0.559515 -0.178857 -0.504149 3 1 0 -0.668160 1.269880 0.562311 4 1 0 -0.244187 -0.160136 1.501651 5 1 0 0.668160 -1.269880 -0.562311 6 1 0 0.244187 0.160136 -1.501651 7 6 0 -1.881205 -0.445246 0.148734 8 6 0 -2.998421 0.225184 -0.135095 9 1 0 -1.896294 -1.536526 0.116080 10 1 0 -3.923712 -0.283947 -0.391720 11 1 0 -3.032072 1.313030 -0.117067 12 6 0 1.881205 0.445246 -0.148734 13 6 0 2.998421 -0.225184 0.135095 14 1 0 1.896294 1.536526 -0.116080 15 1 0 3.923712 0.283947 0.391720 16 1 0 3.032072 -1.313030 0.117067 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2781249 1.3347020 1.3142978 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4832259474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Anti 2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611710641 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 symmetry-blocked form, NReq=27979662. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.72D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.40D-08 2.89D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.12D-11 9.67D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.66D-14 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.47D-15 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76793 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40102 -0.39954 -0.38020 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02740 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18785 0.18828 Alpha virt. eigenvalues -- 0.19135 0.20591 0.24361 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53182 0.54842 0.58047 0.60562 0.60756 Alpha virt. eigenvalues -- 0.65083 0.66978 0.67848 0.68783 0.70380 Alpha virt. eigenvalues -- 0.74652 0.76287 0.79369 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90044 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96570 0.99384 1.10446 Alpha virt. eigenvalues -- 1.17500 1.18904 1.30465 1.30960 1.33676 Alpha virt. eigenvalues -- 1.37827 1.47354 1.48768 1.60924 1.62168 Alpha virt. eigenvalues -- 1.67719 1.71134 1.75443 1.85536 1.90205 Alpha virt. eigenvalues -- 1.91172 1.94116 1.98928 1.99921 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13620 2.20153 2.23351 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35737 2.41831 2.46357 2.51936 Alpha virt. eigenvalues -- 2.59871 2.61718 2.78460 2.78808 2.85136 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12833 4.18609 4.32154 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054575 0.351907 0.367802 0.363118 -0.038444 -0.043984 2 C 0.351907 5.054575 -0.038444 -0.043984 0.367802 0.363118 3 H 0.367802 -0.038444 0.597674 -0.035496 0.005349 -0.004588 4 H 0.363118 -0.043984 -0.035496 0.596225 -0.004588 0.006297 5 H -0.038444 0.367802 0.005349 -0.004588 0.597674 -0.035496 6 H -0.043984 0.363118 -0.004588 0.006297 -0.035496 0.596225 7 C 0.388343 -0.041035 -0.037933 -0.032391 -0.002063 0.000500 8 C -0.032348 -0.001592 -0.006768 0.000816 0.000083 0.001649 9 H -0.056905 -0.002108 0.005400 -0.001956 0.004043 -0.000168 10 H 0.004903 -0.000103 0.000054 -0.000207 0.000005 -0.000051 11 H -0.012405 0.000191 0.007086 0.000154 0.000020 0.000066 12 C -0.041035 0.388343 -0.002063 0.000500 -0.037933 -0.032391 13 C -0.001592 -0.032348 0.000083 0.001649 -0.006768 0.000816 14 H -0.002108 -0.056905 0.004043 -0.000168 0.005400 -0.001956 15 H -0.000103 0.004903 0.000005 -0.000051 0.000054 -0.000207 16 H 0.000191 -0.012405 0.000020 0.000066 0.007086 0.000154 7 8 9 10 11 12 1 C 0.388343 -0.032348 -0.056905 0.004903 -0.012405 -0.041035 2 C -0.041035 -0.001592 -0.002108 -0.000103 0.000191 0.388343 3 H -0.037933 -0.006768 0.005400 0.000054 0.007086 -0.002063 4 H -0.032391 0.000816 -0.001956 -0.000207 0.000154 0.000500 5 H -0.002063 0.000083 0.004043 0.000005 0.000020 -0.037933 6 H 0.000500 0.001649 -0.000168 -0.000051 0.000066 -0.032391 7 C 4.770339 0.685006 0.367100 -0.024692 -0.035266 0.003960 8 C 0.685006 5.007055 -0.047490 0.365375 0.368716 -0.000045 9 H 0.367100 -0.047490 0.610168 -0.008203 0.006120 0.000030 10 H -0.024692 0.365375 -0.008203 0.568443 -0.043782 0.000002 11 H -0.035266 0.368716 0.006120 -0.043782 0.574901 -0.000008 12 C 0.003960 -0.000045 0.000030 0.000002 -0.000008 4.770339 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685006 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367100 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024692 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035266 13 14 15 16 1 C -0.001592 -0.002108 -0.000103 0.000191 2 C -0.032348 -0.056905 0.004903 -0.012405 3 H 0.000083 0.004043 0.000005 0.000020 4 H 0.001649 -0.000168 -0.000051 0.000066 5 H -0.006768 0.005400 0.000054 0.007086 6 H 0.000816 -0.001956 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685006 0.367100 -0.024692 -0.035266 13 C 5.007055 -0.047490 0.365375 0.368716 14 H -0.047490 0.610168 -0.008203 0.006120 15 H 0.365375 -0.008203 0.568443 -0.043782 16 H 0.368716 0.006120 -0.043782 0.574901 Mulliken charges: 1 1 C -0.301914 2 C -0.301914 3 H 0.137778 4 H 0.150016 5 H 0.137778 6 H 0.150016 7 C -0.041848 8 C -0.340457 9 H 0.123963 10 H 0.138255 11 H 0.134208 12 C -0.041848 13 C -0.340457 14 H 0.123963 15 H 0.138255 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 2 C -0.014121 7 C 0.082115 8 C -0.067994 12 C 0.082115 13 C -0.067994 APT charges: 1 1 C 0.103729 2 C 0.103729 3 H -0.041178 4 H -0.043754 5 H -0.041178 6 H -0.043754 7 C 0.069890 8 C -0.106850 9 H -0.013630 10 H 0.013841 11 H 0.017952 12 C 0.069890 13 C -0.106850 14 H -0.013630 15 H 0.013841 16 H 0.017952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018797 2 C 0.018797 7 C 0.056260 8 C -0.075058 12 C 0.056260 13 C -0.075058 Electronic spatial extent (au): = 926.3081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3808 YY= -35.7644 ZZ= -40.5725 XY= 0.0848 XZ= 1.1480 YZ= -0.1021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1415 YY= 2.4748 ZZ= -2.3333 XY= 0.0848 XZ= 1.1480 YZ= -0.1021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4181 YYYY= -100.1669 ZZZZ= -84.1751 XXXY= 8.2005 XXXZ= 27.8730 YYYX= 0.5413 YYYZ= -0.9701 ZZZX= -0.2553 ZZZY= -2.0606 XXYY= -187.2930 XXZZ= -215.8071 YYZZ= -33.3356 XXYZ= 1.7378 YYXZ= 0.3337 ZZXY= 0.8979 N-N= 2.114832259474D+02 E-N=-9.649329878865D+02 KE= 2.322229959808D+02 Symmetry AG KE= 1.176805519065D+02 Symmetry AU KE= 1.145424440743D+02 Exact polarizability: 93.125 -8.576 58.946 9.513 -1.151 37.804 Approx polarizability: 117.161 -19.629 87.962 15.892 -4.343 53.961 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6846 -2.7154 -0.0008 0.0003 0.0006 1.6605 Low frequencies --- 73.5514 80.5643 121.0103 Diagonal vibrational polarizability: 1.5871488 0.9593579 3.7804414 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 AU AU AG Frequencies -- 73.5514 80.5643 121.0102 Red. masses -- 2.6978 2.6894 2.4755 Frc consts -- 0.0086 0.0103 0.0214 IR Inten -- 0.0169 0.1205 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.12 -0.01 0.18 -0.06 0.06 -0.09 0.10 2 6 -0.04 0.02 0.12 -0.01 0.18 -0.06 -0.06 0.09 -0.10 3 1 -0.05 0.02 0.10 -0.11 0.18 -0.15 0.06 -0.10 0.29 4 1 -0.05 0.04 0.13 0.06 0.30 -0.04 0.19 -0.25 0.00 5 1 -0.05 0.02 0.10 -0.11 0.18 -0.15 -0.06 0.10 -0.29 6 1 -0.05 0.04 0.13 0.06 0.30 -0.04 -0.19 0.25 0.00 7 6 -0.02 0.00 0.10 0.05 0.00 0.04 0.03 -0.04 0.13 8 6 0.05 -0.02 -0.21 -0.05 -0.18 0.02 0.13 0.02 -0.10 9 1 -0.06 -0.01 0.32 0.19 -0.01 0.15 -0.06 -0.04 0.28 10 1 0.07 -0.03 -0.25 0.01 -0.33 0.11 0.11 0.07 -0.12 11 1 0.10 -0.01 -0.45 -0.19 -0.18 -0.09 0.23 0.03 -0.26 12 6 -0.02 0.00 0.10 0.05 0.00 0.04 -0.03 0.04 -0.13 13 6 0.05 -0.02 -0.21 -0.05 -0.18 0.02 -0.13 -0.02 0.10 14 1 -0.06 -0.01 0.32 0.19 -0.01 0.15 0.06 0.04 -0.28 15 1 0.07 -0.03 -0.25 0.01 -0.33 0.11 -0.11 -0.07 0.12 16 1 0.10 -0.01 -0.45 -0.19 -0.18 -0.09 -0.23 -0.03 0.26 4 5 6 AU AG AG Frequencies -- 220.3080 348.8993 394.6507 Red. masses -- 1.7685 2.4933 1.9832 Frc consts -- 0.0506 0.1788 0.1820 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.13 0.07 0.08 0.01 0.06 0.03 0.08 2 6 -0.02 0.04 0.13 -0.07 -0.08 -0.01 -0.06 -0.03 -0.08 3 1 -0.03 0.03 0.21 0.06 0.09 -0.15 0.23 0.04 0.24 4 1 -0.10 -0.05 0.13 0.11 0.22 0.04 0.09 -0.17 0.00 5 1 -0.03 0.03 0.21 -0.06 -0.09 0.15 -0.23 -0.04 -0.24 6 1 -0.10 -0.05 0.13 -0.11 -0.22 -0.04 -0.09 0.17 0.00 7 6 0.04 0.02 -0.10 0.17 0.01 -0.04 0.02 0.15 0.02 8 6 -0.01 -0.04 -0.03 0.16 -0.01 0.02 -0.08 -0.05 -0.04 9 1 0.17 0.03 -0.41 0.30 0.02 -0.29 0.12 0.15 -0.09 10 1 0.08 -0.10 -0.27 0.21 0.01 -0.18 0.08 -0.29 -0.15 11 1 -0.17 -0.05 0.27 0.11 -0.01 0.28 -0.38 -0.06 0.01 12 6 0.04 0.02 -0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.02 13 6 -0.01 -0.04 -0.03 -0.16 0.01 -0.02 0.08 0.05 0.04 14 1 0.17 0.03 -0.41 -0.30 -0.02 0.29 -0.12 -0.15 0.09 15 1 0.08 -0.10 -0.27 -0.21 -0.01 0.18 -0.08 0.29 0.15 16 1 -0.17 -0.05 0.27 -0.11 0.01 -0.28 0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 462.2376 625.7675 669.4501 Red. masses -- 1.9619 1.5558 1.4829 Frc consts -- 0.2470 0.3589 0.3916 IR Inten -- 2.9015 0.0000 19.9868 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.00 -0.03 0.01 0.04 -0.03 0.03 0.05 2 6 0.10 -0.06 0.00 0.03 -0.01 -0.04 -0.03 0.03 0.05 3 1 0.30 -0.05 0.18 -0.11 0.01 -0.11 -0.06 0.02 0.20 4 1 0.06 -0.27 -0.05 0.09 0.18 0.06 -0.18 -0.13 0.04 5 1 0.30 -0.05 0.18 0.11 -0.01 0.11 -0.06 0.02 0.20 6 1 0.06 -0.27 -0.05 -0.09 -0.18 -0.06 -0.18 -0.13 0.04 7 6 0.00 0.13 0.01 -0.08 -0.04 0.11 0.04 -0.01 -0.12 8 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 9 1 -0.03 0.13 0.10 -0.03 -0.03 -0.23 -0.01 -0.02 0.21 10 1 0.00 -0.26 0.09 0.05 0.09 -0.49 -0.13 0.02 0.47 11 1 -0.33 -0.03 -0.18 -0.06 0.01 0.31 0.14 0.00 -0.28 12 6 0.00 0.13 0.01 0.08 0.04 -0.11 0.04 -0.01 -0.12 13 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 14 1 -0.03 0.13 0.10 0.03 0.03 0.23 -0.01 -0.02 0.21 15 1 0.00 -0.26 0.09 -0.05 -0.09 0.49 -0.13 0.02 0.47 16 1 -0.33 -0.03 -0.18 0.06 -0.01 -0.31 0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 788.2975 938.3326 938.5421 Red. masses -- 1.2180 2.0312 1.3485 Frc consts -- 0.4460 1.0537 0.6999 IR Inten -- 4.0625 10.0312 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.05 0.13 0.06 0.04 0.01 0.03 0.02 2 6 -0.04 0.05 -0.05 0.13 0.06 0.04 -0.01 -0.03 -0.02 3 1 -0.05 0.02 0.46 0.17 0.07 0.04 0.05 0.03 0.04 4 1 0.16 -0.39 -0.26 0.15 0.07 0.04 0.02 0.00 0.01 5 1 -0.05 0.02 0.46 0.17 0.07 0.04 -0.05 -0.03 -0.04 6 1 0.16 -0.39 -0.26 0.15 0.07 0.04 -0.02 0.00 -0.01 7 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 8 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 0.01 -0.01 -0.11 9 1 0.09 -0.01 0.00 0.04 -0.07 0.02 0.06 -0.01 0.00 10 1 0.01 0.06 -0.10 -0.25 0.35 -0.26 -0.20 0.09 0.46 11 1 0.10 -0.01 0.05 0.32 -0.01 -0.14 -0.02 -0.02 0.46 12 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 13 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 -0.01 0.01 0.11 14 1 0.09 -0.01 0.00 0.04 -0.07 0.02 -0.06 0.01 0.00 15 1 0.01 0.06 -0.10 -0.25 0.35 -0.26 0.20 -0.09 -0.46 16 1 0.10 -0.01 0.05 0.32 -0.01 -0.14 0.02 0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.0372 941.8467 1002.4615 Red. masses -- 1.4094 1.4227 1.8486 Frc consts -- 0.7338 0.7436 1.0945 IR Inten -- 63.6255 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.00 -0.10 -0.04 0.15 -0.03 0.08 2 6 -0.04 -0.02 -0.01 0.00 0.10 0.04 -0.15 0.03 -0.08 3 1 -0.06 -0.02 -0.02 -0.19 -0.10 -0.19 0.03 -0.02 -0.22 4 1 -0.06 -0.02 0.00 0.03 0.10 0.01 0.38 0.30 0.11 5 1 -0.06 -0.02 -0.02 0.19 0.10 0.19 -0.03 0.02 0.22 6 1 -0.06 -0.02 0.00 -0.03 -0.10 -0.01 -0.38 -0.30 -0.11 7 6 0.03 0.02 -0.03 0.02 0.02 0.03 -0.02 -0.04 -0.06 8 6 0.00 0.01 0.12 0.06 0.05 -0.02 -0.06 0.01 0.00 9 1 -0.02 0.02 0.01 -0.23 0.03 -0.07 -0.14 -0.04 -0.21 10 1 0.22 -0.10 -0.44 0.21 -0.32 0.17 -0.14 0.06 0.15 11 1 0.04 0.02 -0.47 -0.38 0.03 0.07 0.02 0.02 -0.24 12 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 0.02 0.04 0.06 13 6 0.00 0.01 0.12 -0.06 -0.05 0.02 0.06 -0.01 0.00 14 1 -0.02 0.02 0.01 0.23 -0.03 0.07 0.14 0.04 0.21 15 1 0.22 -0.10 -0.44 -0.21 0.32 -0.17 0.14 -0.06 -0.15 16 1 0.04 0.02 -0.47 0.38 -0.03 -0.07 -0.02 -0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.6600 1035.8991 1042.7830 Red. masses -- 2.4918 1.0883 1.3219 Frc consts -- 1.5687 0.6880 0.8469 IR Inten -- 0.0000 19.6515 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.20 0.01 0.00 0.01 0.00 0.00 0.07 2 6 0.15 -0.05 -0.20 0.01 0.00 0.01 0.00 0.00 -0.07 3 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.01 -0.06 4 1 -0.15 0.16 0.24 0.11 0.05 -0.01 0.03 0.09 0.09 5 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 0.05 -0.01 0.06 6 1 0.15 -0.16 -0.24 0.11 0.05 -0.01 -0.03 -0.09 -0.09 7 6 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.02 -0.01 -0.09 8 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 9 1 0.04 0.02 -0.22 0.05 0.00 -0.54 -0.20 -0.02 0.55 10 1 0.03 -0.10 0.25 -0.03 -0.05 0.24 0.05 0.00 -0.18 11 1 -0.02 0.02 -0.27 0.01 0.02 -0.34 -0.10 0.00 0.27 12 6 -0.02 -0.01 0.02 -0.02 -0.02 0.05 -0.02 0.01 0.09 13 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 14 1 -0.04 -0.02 0.22 0.05 0.00 -0.54 0.20 0.02 -0.55 15 1 -0.03 0.10 -0.25 -0.03 -0.05 0.24 -0.05 0.00 0.18 16 1 0.02 -0.02 0.27 0.01 0.02 -0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1068.1156 1203.3357 1251.1276 Red. masses -- 1.3457 2.0964 1.4145 Frc consts -- 0.9045 1.7886 1.3045 IR Inten -- 9.6097 0.0000 0.6511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.02 0.02 0.15 -0.01 0.03 0.07 -0.02 2 6 -0.06 -0.03 -0.02 -0.02 -0.15 0.01 0.03 0.07 -0.02 3 1 0.27 0.00 -0.12 0.24 0.15 0.27 0.43 0.11 0.04 4 1 -0.30 -0.06 0.04 0.07 -0.14 -0.12 -0.44 -0.11 0.07 5 1 0.27 0.00 -0.12 -0.24 -0.15 -0.27 0.43 0.11 0.04 6 1 -0.30 -0.06 0.04 -0.07 0.14 0.12 -0.44 -0.11 0.07 7 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 -0.06 -0.08 0.01 8 6 -0.01 -0.05 -0.01 0.05 0.05 0.01 0.04 0.03 0.01 9 1 0.40 0.07 -0.09 -0.29 -0.12 -0.07 -0.07 -0.08 -0.07 10 1 -0.13 0.17 0.01 0.18 -0.21 0.04 0.13 -0.14 0.00 11 1 0.29 -0.04 -0.01 -0.26 0.04 -0.07 -0.14 0.02 -0.02 12 6 0.02 0.07 0.04 0.06 0.13 0.02 -0.06 -0.08 0.01 13 6 -0.01 -0.05 -0.01 -0.05 -0.05 -0.01 0.04 0.03 0.01 14 1 0.40 0.07 -0.09 0.29 0.12 0.07 -0.07 -0.08 -0.07 15 1 -0.13 0.17 0.01 -0.18 0.21 -0.04 0.13 -0.14 0.00 16 1 0.29 -0.04 -0.01 0.26 -0.04 0.07 -0.14 0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1289.1141 1323.7217 1339.0401 Red. masses -- 1.2799 1.1071 1.2596 Frc consts -- 1.2532 1.1430 1.3307 IR Inten -- 6.4226 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 2 6 -0.08 0.00 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 3 1 0.44 0.06 -0.13 0.36 0.02 -0.16 0.23 -0.01 -0.14 4 1 0.45 0.04 -0.11 -0.45 0.02 0.20 -0.17 0.03 0.10 5 1 0.44 0.06 -0.13 -0.36 -0.02 0.16 -0.23 0.01 0.14 6 1 0.45 0.04 -0.11 0.45 -0.02 -0.20 0.17 -0.03 -0.10 7 6 -0.02 -0.03 -0.04 -0.02 0.01 0.01 -0.02 -0.06 0.00 8 6 0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.07 0.00 9 1 0.18 -0.03 0.07 -0.26 0.02 -0.10 0.53 -0.08 0.13 10 1 0.05 -0.08 0.06 0.04 -0.06 0.00 0.03 -0.02 0.01 11 1 -0.06 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 12 6 -0.02 -0.03 -0.04 0.02 -0.01 -0.01 0.02 0.06 0.00 13 6 0.01 0.03 0.01 -0.02 0.03 0.00 0.01 -0.07 0.00 14 1 0.18 -0.03 0.07 0.26 -0.02 0.10 -0.53 0.08 -0.13 15 1 0.05 -0.08 0.06 -0.04 0.06 0.00 -0.03 0.02 -0.01 16 1 -0.06 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 25 26 27 AU AG AG Frequencies -- 1343.0511 1383.8216 1473.9059 Red. masses -- 1.2415 1.4071 1.1806 Frc consts -- 1.3194 1.5875 1.5111 IR Inten -- 1.3985 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.13 0.03 -0.02 0.03 -0.01 -0.01 2 6 0.03 -0.02 -0.01 -0.13 -0.03 0.02 -0.03 0.01 0.01 3 1 -0.20 -0.05 0.02 -0.45 -0.03 0.21 -0.09 -0.02 0.19 4 1 -0.07 -0.01 0.03 -0.42 0.00 0.14 0.01 0.17 0.06 5 1 -0.20 -0.05 0.02 0.45 0.03 -0.21 0.09 0.02 -0.19 6 1 -0.07 -0.01 0.03 0.42 0.00 -0.14 -0.01 -0.17 -0.06 7 6 0.01 -0.06 0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 8 6 -0.03 0.07 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 9 1 0.55 -0.07 0.15 0.00 -0.02 0.01 0.17 0.01 0.06 10 1 -0.03 0.06 -0.02 -0.06 0.11 -0.04 0.22 -0.41 0.05 11 1 -0.30 0.07 -0.07 -0.14 0.01 -0.01 0.39 0.02 0.11 12 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 13 6 -0.03 0.07 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 14 1 0.55 -0.07 0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 15 1 -0.03 0.06 -0.02 0.06 -0.11 0.04 -0.22 0.41 -0.05 16 1 -0.30 0.07 -0.07 0.14 -0.01 0.01 -0.39 -0.02 -0.11 28 29 30 AU AG AU Frequencies -- 1476.4630 1508.8317 1523.3704 Red. masses -- 1.1822 1.1106 1.1070 Frc consts -- 1.5184 1.4897 1.5136 IR Inten -- 1.4953 0.0000 5.6271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 2 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 3 1 0.08 0.02 -0.10 0.20 -0.03 0.44 0.16 -0.03 0.46 4 1 -0.01 -0.11 -0.04 0.02 0.46 0.13 0.00 0.47 0.13 5 1 0.08 0.02 -0.10 -0.20 0.03 -0.44 0.16 -0.03 0.46 6 1 -0.01 -0.11 -0.04 -0.02 -0.46 -0.13 0.00 0.47 0.13 7 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 10 1 -0.23 0.43 -0.05 -0.07 0.13 -0.02 -0.04 0.08 -0.01 11 1 -0.41 -0.02 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 12 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 15 1 -0.23 0.43 -0.05 0.07 -0.13 0.02 -0.04 0.08 -0.01 16 1 -0.41 -0.02 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.2487 1734.4888 3021.3046 Red. masses -- 4.4485 4.4985 1.0618 Frc consts -- 7.8556 7.9737 5.7104 IR Inten -- 0.0000 18.1412 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.05 0.01 -0.01 -0.01 -0.01 -0.05 2 6 -0.04 0.01 -0.01 -0.05 0.01 -0.01 0.01 0.01 0.05 3 1 -0.11 -0.01 -0.02 0.13 0.02 0.02 -0.04 0.32 0.00 4 1 0.10 0.03 0.00 -0.07 -0.03 -0.01 0.18 -0.20 0.56 5 1 0.11 0.01 0.02 0.13 0.02 0.02 0.04 -0.32 0.00 6 1 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.20 -0.56 7 6 -0.26 0.11 -0.07 0.27 -0.11 0.07 0.00 0.00 0.00 8 6 0.22 -0.12 0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 9 1 0.25 0.13 0.07 -0.26 -0.12 -0.07 0.00 0.02 0.00 10 1 0.02 0.32 0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 11 1 -0.31 -0.17 -0.09 0.30 0.17 0.08 0.00 -0.01 0.00 12 6 0.26 -0.11 0.07 0.27 -0.11 0.07 0.00 0.00 0.00 13 6 -0.22 0.12 -0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 14 1 -0.25 -0.13 -0.07 -0.26 -0.12 -0.07 0.00 -0.02 0.00 15 1 -0.02 -0.32 -0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 16 1 0.31 0.17 0.09 0.30 0.17 0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3030.8490 3059.7793 3079.8225 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7435 6.0588 6.1621 IR Inten -- 53.5023 0.0000 35.7014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.01 -0.06 0.02 0.01 -0.06 0.03 2 6 -0.01 -0.02 -0.05 -0.01 0.06 -0.02 0.01 -0.06 0.03 3 1 -0.04 0.38 0.01 -0.06 0.62 0.03 -0.06 0.58 0.03 4 1 0.17 -0.19 0.53 -0.09 0.09 -0.29 -0.11 0.11 -0.34 5 1 -0.04 0.38 0.01 0.06 -0.62 -0.03 -0.06 0.58 0.03 6 1 0.17 -0.19 0.53 0.09 -0.09 0.29 -0.11 0.11 -0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.8969 3135.9890 3154.7775 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2738 6.2781 6.2518 IR Inten -- 0.0000 56.1956 14.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.04 0.00 -0.01 0.10 0.01 0.00 0.01 0.00 4 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 5 1 0.00 -0.04 0.00 -0.01 0.10 0.01 0.00 0.01 0.00 6 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 9 1 0.01 0.68 0.02 0.01 0.67 0.02 0.00 0.16 0.00 10 1 -0.14 -0.08 -0.04 -0.14 -0.08 -0.04 0.34 0.20 0.10 11 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 14 1 -0.01 -0.68 -0.02 0.01 0.67 0.02 0.00 0.16 0.00 15 1 0.14 0.08 0.04 -0.14 -0.08 -0.04 0.34 0.20 0.10 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 40 41 42 AG AG AU Frequencies -- 3155.0341 3233.0823 3233.1096 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2544 6.8700 6.8702 IR Inten -- 0.0000 0.0000 45.4342 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 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.03 -0.03 0.01 -0.04 -0.06 -0.01 -0.04 -0.06 -0.01 9 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 0.08 0.00 10 1 -0.34 -0.20 -0.09 0.47 0.26 0.13 0.47 0.26 0.13 11 1 -0.01 0.55 0.01 -0.02 0.43 0.01 -0.02 0.43 0.01 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.03 0.03 -0.01 0.04 0.06 0.01 -0.04 -0.06 -0.01 14 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 15 1 0.34 0.20 0.09 -0.47 -0.26 -0.13 0.47 0.26 0.13 16 1 0.01 -0.55 -0.01 0.02 -0.43 -0.01 -0.02 0.43 0.01 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 110.869111352.167871373.15998 X 0.99999 0.00045 0.00533 Y -0.00012 0.99818 -0.06031 Z -0.00535 0.06031 0.99817 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78123 0.06406 0.06308 Rotational constants (GHZ): 16.27812 1.33470 1.31430 Zero-point vibrational energy 374111.6 (Joules/Mol) 89.41482 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.82 115.91 174.11 316.97 501.99 (Kelvin) 567.81 665.06 900.34 963.19 1134.18 1350.05 1350.35 1352.50 1355.11 1442.32 1487.20 1490.43 1500.33 1536.78 1731.33 1800.09 1854.75 1904.54 1926.58 1932.35 1991.01 2120.62 2124.30 2170.87 2191.79 2490.88 2495.54 4346.98 4360.71 4402.33 4431.17 4510.41 4511.98 4539.02 4539.38 4651.68 4651.72 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149841 Thermal correction to Enthalpy= 0.150785 Thermal correction to Gibbs Free Energy= 0.110903 Sum of electronic and zero-point Energies= -234.469219 Sum of electronic and thermal Energies= -234.461869 Sum of electronic and thermal Enthalpies= -234.460925 Sum of electronic and thermal Free Energies= -234.500808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.027 25.459 83.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.249 19.498 17.987 Vibration 1 0.599 1.966 4.056 Vibration 2 0.600 1.962 3.877 Vibration 3 0.609 1.932 3.084 Vibration 4 0.647 1.810 1.957 Vibration 5 0.726 1.578 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.973473D-51 -51.011676 -117.458725 Total V=0 0.338662D+15 14.529767 33.456025 Vib (Bot) 0.205069D-63 -63.688101 -146.647272 Vib (Bot) 1 0.280268D+01 0.447574 1.030576 Vib (Bot) 2 0.255604D+01 0.407567 0.938459 Vib (Bot) 3 0.168837D+01 0.227467 0.523761 Vib (Bot) 4 0.897735D+00 -0.046852 -0.107880 Vib (Bot) 5 0.529182D+00 -0.276395 -0.636423 Vib (Bot) 6 0.453392D+00 -0.343526 -0.790998 Vib (Bot) 7 0.367285D+00 -0.434997 -1.001617 Vib (V=0) 0.713415D+02 1.853342 4.267478 Vib (V=0) 1 0.334693D+01 0.524647 1.208044 Vib (V=0) 2 0.310448D+01 0.491989 1.132847 Vib (V=0) 3 0.226085D+01 0.354271 0.815739 Vib (V=0) 4 0.152758D+01 0.184005 0.423687 Vib (V=0) 5 0.122803D+01 0.089210 0.205415 Vib (V=0) 6 0.117496D+01 0.070021 0.161230 Vib (V=0) 7 0.112040D+01 0.049374 0.113687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162416D+06 5.210628 11.997913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000140 0.000000264 -0.000000166 2 6 -0.000000140 -0.000000264 0.000000166 3 1 -0.000000135 0.000000232 -0.000000551 4 1 -0.000000067 0.000000731 0.000000103 5 1 0.000000135 -0.000000232 0.000000551 6 1 0.000000067 -0.000000731 -0.000000103 7 6 0.000000032 -0.000000173 0.000000259 8 6 -0.000000119 -0.000000062 -0.000000222 9 1 0.000000030 0.000000032 0.000000744 10 1 0.000000044 -0.000000310 0.000000109 11 1 -0.000000017 -0.000000176 -0.000000587 12 6 -0.000000032 0.000000173 -0.000000259 13 6 0.000000119 0.000000062 0.000000222 14 1 -0.000000030 -0.000000032 -0.000000744 15 1 -0.000000044 0.000000310 -0.000000109 16 1 0.000000017 0.000000176 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000744 RMS 0.000000306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000135 RMS 0.000000050 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 --- 0.00222 0.00233 0.00280 0.01866 0.01876 Eigenvalues --- 0.03146 0.03171 0.03850 0.03907 0.03982 Eigenvalues --- 0.04390 0.04518 0.04519 0.07899 0.07977 Eigenvalues --- 0.10107 0.10853 0.10914 0.11374 0.11512 Eigenvalues --- 0.12494 0.13304 0.14137 0.15526 0.16967 Eigenvalues --- 0.17182 0.20671 0.26669 0.30591 0.31577 Eigenvalues --- 0.32721 0.32856 0.33612 0.33956 0.34952 Eigenvalues --- 0.34969 0.35848 0.35855 0.36346 0.36354 Eigenvalues --- 0.64227 0.64258 Angle between quadratic step and forces= 61.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.76D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R2 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R3 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R4 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R5 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R6 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R7 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R8 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A2 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A3 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A4 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A5 1.91543 0.00000 0.00000 0.00000 0.00000 1.91543 A6 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A7 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A8 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A9 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A10 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A11 1.91543 0.00000 0.00000 0.00000 0.00000 1.91543 A12 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A13 2.18688 0.00000 0.00000 0.00000 0.00000 2.18687 A14 2.01960 0.00000 0.00000 0.00000 0.00000 2.01960 A15 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A16 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A17 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A18 2.03281 0.00000 0.00000 0.00000 0.00000 2.03281 A19 2.18688 0.00000 0.00000 0.00000 0.00000 2.18687 A20 2.01960 0.00000 0.00000 0.00000 0.00000 2.01960 A21 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A22 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A23 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A24 2.03281 0.00000 0.00000 0.00000 0.00000 2.03281 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11808 0.00000 0.00000 0.00000 0.00000 -1.11808 D3 1.00338 0.00000 0.00000 0.00000 0.00000 1.00338 D4 1.11808 0.00000 0.00000 0.00000 0.00000 1.11808 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02013 0.00000 0.00000 0.00000 0.00000 -1.02013 D7 -1.00338 0.00000 0.00000 0.00000 0.00000 -1.00338 D8 1.02013 0.00000 0.00000 0.00000 0.00000 1.02013 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06986 0.00000 0.00000 0.00000 0.00000 -2.06986 D11 1.05838 0.00000 0.00000 0.00000 0.00000 1.05839 D12 0.06701 0.00000 0.00000 0.00000 0.00000 0.06701 D13 -3.08792 0.00000 0.00000 0.00000 0.00000 -3.08792 D14 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 D15 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04733 D16 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986 D17 -1.05838 0.00000 0.00000 0.00000 0.00000 -1.05839 D18 -0.06701 0.00000 0.00000 0.00000 0.00000 -0.06701 D19 3.08792 0.00000 0.00000 0.00000 0.00000 3.08792 D20 -2.10760 0.00000 0.00000 0.00000 0.00000 -2.10760 D21 1.04733 0.00000 0.00000 0.00000 0.00000 1.04733 D22 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D23 -0.01230 0.00000 0.00000 0.00000 0.00000 -0.01230 D24 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D25 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D26 -3.13446 0.00000 0.00000 0.00000 0.00000 -3.13446 D27 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D28 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D29 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.578108D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.098 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6101 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1962 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6652 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6566 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.746 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7773 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.6101 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.1962 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6652 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6566 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.746 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7773 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2988 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7143 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9827 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8713 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6566 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4714 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2988 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7143 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9827 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8713 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6566 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4714 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.061 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.4897 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.061 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.4493 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.4897 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.4493 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -118.5945 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.641 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 3.8395 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -176.925 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 120.7567 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -60.0078 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 118.5945 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -60.641 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -3.8395 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 176.925 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -120.7567 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 60.0078 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.5914 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.7046 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3788 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9172 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.5914 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.7046 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3788 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Frequency Analysis of hexadiene (Anti 2)||0,1|C,-0.5595150254 ,0.1788574552,0.5041494935|C,0.5595150254,-0.1788574552,-0.5041494935| H,-0.6681599135,1.2698800312,0.5623111458|H,-0.2441872065,-0.160136351 2,1.5016510009|H,0.6681599135,-1.2698800312,-0.5623111458|H,0.24418720 65,0.1601363512,-1.5016510009|C,-1.8812046009,-0.4452457515,0.14873367 83|C,-2.9984212875,0.2251835658,-0.1350948094|H,-1.8962935526,-1.53652 62596,0.1160797434|H,-3.9237118099,-0.2839472298,-0.3917204789|H,-3.03 20724647,1.3130297508,-0.1170668797|C,1.8812046009,0.4452457515,-0.148 7336783|C,2.9984212875,-0.2251835658,0.1350948094|H,1.8962935526,1.536 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00003,-0.00000074,-0.00000004,0.00000031,-0.00000011,0.00000002,0.0000 0018,0.00000059,0.00000003,-0.00000017,0.00000026,-0.00000012,-0.00000 006,-0.00000022,0.00000003,0.00000003,0.00000074,0.00000004,-0.0000003 1,0.00000011,-0.00000002,-0.00000018,-0.00000059|||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 22:06:47 2014.