Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\cyclohexa diene optimisation b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28346 0.73083 0.00001 C 1.28349 -0.73078 0.00004 C 0.13361 -1.42108 -0.00003 C 0.13356 1.42108 -0.00006 H 2.25333 1.2236 0. H 2.25337 -1.22352 0.00007 H 0.11686 -2.50972 -0.00011 H 0.11677 2.50973 -0.00017 C -1.21774 0.77149 0.00005 H -1.78298 1.13557 0.88428 H -1.78321 1.13567 -0.88398 C -1.21771 -0.77153 -0.00002 H -1.78306 -1.13566 -0.88416 H -1.78304 -1.13571 0.88412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 estimate D2E/DX2 ! ! R2 R(1,4) 1.3412 estimate D2E/DX2 ! ! R3 R(1,5) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.3412 estimate D2E/DX2 ! ! R5 R(2,6) 1.0879 estimate D2E/DX2 ! ! R6 R(3,7) 1.0888 estimate D2E/DX2 ! ! R7 R(3,12) 1.4993 estimate D2E/DX2 ! ! R8 R(4,8) 1.0888 estimate D2E/DX2 ! ! R9 R(4,9) 1.4993 estimate D2E/DX2 ! ! R10 R(9,10) 1.1108 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9762 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9333 estimate D2E/DX2 ! ! A3 A(4,1,5) 122.0905 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9763 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.9333 estimate D2E/DX2 ! ! A6 A(3,2,6) 122.0904 estimate D2E/DX2 ! ! A7 A(2,3,7) 121.8586 estimate D2E/DX2 ! ! A8 A(2,3,12) 123.3502 estimate D2E/DX2 ! ! A9 A(7,3,12) 114.7912 estimate D2E/DX2 ! ! A10 A(1,4,8) 121.8585 estimate D2E/DX2 ! ! A11 A(1,4,9) 123.3502 estimate D2E/DX2 ! ! A12 A(8,4,9) 114.7913 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.4608 estimate D2E/DX2 ! ! A14 A(4,9,11) 108.4636 estimate D2E/DX2 ! ! A15 A(4,9,12) 115.6736 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.4866 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1354 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1372 estimate D2E/DX2 ! ! A19 A(3,12,9) 115.6736 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.4629 estimate D2E/DX2 ! ! A21 A(3,12,14) 108.4613 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1371 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1353 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.4872 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0015 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.9984 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.9959 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.001 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.9941 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0069 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.0032 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.9958 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9941 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0055 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.0027 estimate D2E/DX2 ! ! D12 D(6,2,3,12) 179.9977 estimate D2E/DX2 ! ! D13 D(2,3,12,9) 0.0013 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 122.9556 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -122.9495 estimate D2E/DX2 ! ! D16 D(7,3,12,9) -179.9983 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -57.044 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 57.0509 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 122.94 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -122.9657 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -0.0106 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -57.0591 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 57.0353 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.9904 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0063 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -122.5916 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 122.6006 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -122.5876 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 114.8145 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 0.0068 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 122.6052 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 0.0073 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -114.8004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 0.000011 2 6 0 1.283486 -0.730781 0.000039 3 6 0 0.133608 -1.421078 -0.000031 4 6 0 0.133555 1.421083 -0.000055 5 1 0 2.253328 1.223599 0.000002 6 1 0 2.253371 -1.223520 0.000066 7 1 0 0.116861 -2.509724 -0.000107 8 1 0 0.116771 2.509729 -0.000172 9 6 0 -1.217739 0.771486 0.000047 10 1 0 -1.782975 1.135567 0.884284 11 1 0 -1.783213 1.135673 -0.883982 12 6 0 -1.217711 -0.771530 -0.000020 13 1 0 -1.783060 -1.135659 -0.884155 14 1 0 -1.783037 -1.135705 0.884117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.439847 1.341167 0.000000 4 C 1.341169 2.439848 2.842161 0.000000 5 H 1.087873 2.181787 3.389326 2.128952 0.000000 6 H 2.181788 1.087873 2.128949 3.389328 2.447119 7 H 3.444143 2.127358 1.088775 3.930842 4.301417 8 H 2.127359 3.444144 3.930843 1.088775 2.493794 9 C 2.501529 2.917693 2.575553 1.499324 3.500387 10 H 3.216951 3.697070 3.315379 2.129944 4.132971 11 H 3.217115 3.697267 3.315501 2.129973 4.133137 12 C 2.917693 2.501529 1.499325 2.575553 4.003580 13 H 3.697170 3.217053 2.129966 3.315415 4.758178 14 H 3.697160 3.217005 2.129949 3.315456 4.758174 6 7 8 9 10 6 H 0.000000 7 H 2.493791 0.000000 8 H 4.301419 5.019453 0.000000 9 C 4.003580 3.542245 2.191439 0.000000 10 H 4.758069 4.204720 2.505917 1.110820 0.000000 11 H 4.758292 4.204811 2.505811 1.110811 1.768266 12 C 3.500386 2.191438 3.542245 1.543016 2.176818 13 H 4.133079 2.505852 4.204716 2.176833 2.878514 14 H 4.133019 2.505872 4.204810 2.176814 2.271272 11 12 13 14 11 H 0.000000 12 C 2.176834 0.000000 13 H 2.271332 1.110812 0.000000 14 H 2.878425 1.110817 1.768272 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283461 0.730826 0.000011 2 6 0 1.283485 -0.730782 0.000039 3 6 0 0.133607 -1.421078 -0.000031 4 6 0 0.133556 1.421083 -0.000055 5 1 0 2.253329 1.223597 0.000002 6 1 0 2.253370 -1.223522 0.000066 7 1 0 0.116859 -2.509724 -0.000107 8 1 0 0.116773 2.509729 -0.000172 9 6 0 -1.217738 0.771487 0.000047 10 1 0 -1.782974 1.135569 0.884284 11 1 0 -1.783212 1.135675 -0.883982 12 6 0 -1.217712 -0.771529 -0.000020 13 1 0 -1.783061 -1.135657 -0.884155 14 1 0 -1.783038 -1.135703 0.884117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723278 4.9687281 2.5911027 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7466221830 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.72D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.414661558 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18727 -10.18708 -10.18022 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82842 -0.73703 -0.73612 -0.61346 Alpha occ. eigenvalues -- -0.58557 -0.49859 -0.46648 -0.45177 -0.42140 Alpha occ. eigenvalues -- -0.40734 -0.38157 -0.36047 -0.32740 -0.31553 Alpha occ. eigenvalues -- -0.30258 -0.19966 Alpha virt. eigenvalues -- -0.01669 0.08819 0.10742 0.12553 0.12816 Alpha virt. eigenvalues -- 0.14601 0.16955 0.17167 0.19619 0.22988 Alpha virt. eigenvalues -- 0.23841 0.25387 0.27469 0.34750 0.45793 Alpha virt. eigenvalues -- 0.48645 0.52137 0.54065 0.54143 0.58380 Alpha virt. eigenvalues -- 0.59354 0.61488 0.63669 0.63740 0.64440 Alpha virt. eigenvalues -- 0.66771 0.68817 0.70429 0.70968 0.77006 Alpha virt. eigenvalues -- 0.83919 0.85188 0.85845 0.87685 0.87865 Alpha virt. eigenvalues -- 0.91419 0.91924 0.93717 0.93952 0.94539 Alpha virt. eigenvalues -- 0.97267 1.06365 1.12698 1.18845 1.20889 Alpha virt. eigenvalues -- 1.27108 1.33532 1.46673 1.48196 1.50693 Alpha virt. eigenvalues -- 1.51577 1.69781 1.71487 1.83428 1.84277 Alpha virt. eigenvalues -- 1.89268 1.89697 1.90808 1.99841 2.01008 Alpha virt. eigenvalues -- 2.02179 2.12404 2.16218 2.19622 2.21941 Alpha virt. eigenvalues -- 2.23210 2.33590 2.35584 2.43098 2.49061 Alpha virt. eigenvalues -- 2.55448 2.59687 2.64351 2.66744 2.69597 Alpha virt. eigenvalues -- 2.73212 2.98697 3.23299 4.08400 4.16657 Alpha virt. eigenvalues -- 4.17499 4.34742 4.40408 4.67654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828298 0.418368 -0.030291 0.676751 0.362357 -0.049925 2 C 0.418368 4.828296 0.676752 -0.030291 -0.049925 0.362357 3 C -0.030291 0.676752 4.898797 -0.030848 0.006529 -0.050670 4 C 0.676751 -0.030291 -0.030848 4.898797 -0.050670 0.006529 5 H 0.362357 -0.049925 0.006529 -0.050670 0.619393 -0.006465 6 H -0.049925 0.362357 -0.050670 0.006529 -0.006465 0.619394 7 H 0.005688 -0.036448 0.360692 0.000072 -0.000159 -0.008058 8 H -0.036448 0.005688 0.000072 0.360692 -0.008058 -0.000159 9 C -0.022874 -0.032930 -0.028190 0.372970 0.006558 -0.000128 10 H -0.001667 0.001465 0.001830 -0.034344 -0.000172 0.000013 11 H -0.001661 0.001464 0.001830 -0.034338 -0.000172 0.000013 12 C -0.032930 -0.022874 0.372969 -0.028190 -0.000128 0.006558 13 H 0.001465 -0.001663 -0.034340 0.001830 0.000013 -0.000172 14 H 0.001465 -0.001665 -0.034342 0.001830 0.000013 -0.000172 7 8 9 10 11 12 1 C 0.005688 -0.036448 -0.022874 -0.001667 -0.001661 -0.032930 2 C -0.036448 0.005688 -0.032930 0.001465 0.001464 -0.022874 3 C 0.360692 0.000072 -0.028190 0.001830 0.001830 0.372969 4 C 0.000072 0.360692 0.372970 -0.034344 -0.034338 -0.028190 5 H -0.000159 -0.008058 0.006558 -0.000172 -0.000172 -0.000128 6 H -0.008058 -0.000159 -0.000128 0.000013 0.000013 0.006558 7 H 0.609762 0.000009 0.004690 -0.000147 -0.000147 -0.056656 8 H 0.000009 0.609762 -0.056655 -0.000771 -0.000773 0.004690 9 C 0.004690 -0.056655 5.057048 0.366069 0.366065 0.338830 10 H -0.000147 -0.000771 0.366069 0.602035 -0.039945 -0.032464 11 H -0.000147 -0.000773 0.366065 -0.039945 0.602031 -0.032461 12 C -0.056656 0.004690 0.338830 -0.032464 -0.032461 5.057047 13 H -0.000772 -0.000147 -0.032462 0.004837 -0.013128 0.366064 14 H -0.000772 -0.000147 -0.032463 -0.013130 0.004836 0.366070 13 14 1 C 0.001465 0.001465 2 C -0.001663 -0.001665 3 C -0.034340 -0.034342 4 C 0.001830 0.001830 5 H 0.000013 0.000013 6 H -0.000172 -0.000172 7 H -0.000772 -0.000772 8 H -0.000147 -0.000147 9 C -0.032462 -0.032463 10 H 0.004837 -0.013130 11 H -0.013128 0.004836 12 C 0.366064 0.366070 13 H 0.602032 -0.039944 14 H -0.039944 0.602031 Mulliken charges: 1 1 C -0.118594 2 C -0.118593 3 C -0.110789 4 C -0.110788 5 H 0.120886 6 H 0.120885 7 H 0.122246 8 H 0.122246 9 C -0.306528 10 H 0.146391 11 H 0.146386 12 C -0.306527 13 H 0.146388 14 H 0.146390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002292 2 C 0.002292 3 C 0.011457 4 C 0.011458 9 C -0.013750 12 C -0.013749 Electronic spatial extent (au): = 516.7343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5307 Y= 0.0000 Z= 0.0000 Tot= 0.5307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1419 YY= -34.7873 ZZ= -38.4802 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6612 YY= 1.0158 ZZ= -2.6770 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8847 YYY= 0.0000 ZZZ= 0.0003 XYY= -0.3471 XXY= 0.0001 XXZ= 0.0001 XZZ= -3.8293 YZZ= -0.0001 YYZ= -0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5684 YYYY= -304.8817 ZZZZ= -53.5360 XXXY= 0.0000 XXXZ= 0.0013 YYYX= -0.0002 YYYZ= -0.0007 ZZZX= -0.0004 ZZZY= 0.0004 XXYY= -106.9398 XXZZ= -64.0743 YYZZ= -66.4534 XXYZ= -0.0006 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.177466221830D+02 E-N=-9.752916192565D+02 KE= 2.310806711191D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001179838 0.002877656 -0.000000438 2 6 -0.001177794 -0.002877077 0.000000009 3 6 0.004476981 -0.004952642 0.000000276 4 6 0.004479410 0.004952518 -0.000001749 5 1 -0.001840062 0.002949180 -0.000001498 6 1 -0.001839896 -0.002948939 -0.000000959 7 1 0.003629520 -0.000235377 0.000002076 8 1 0.003629308 0.000235107 0.000002512 9 6 -0.010718192 0.005899357 0.000006723 10 1 0.002814196 0.000043203 -0.006765471 11 1 0.002815057 0.000042394 0.006760632 12 6 -0.010716619 -0.005899089 0.000002045 13 1 0.002814111 -0.000043353 0.006761328 14 1 0.002813818 -0.000042936 -0.006765485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010718192 RMS 0.004003284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010961631 RMS 0.002910209 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.01280 0.01469 0.01679 0.02035 Eigenvalues --- 0.02043 0.02381 0.03476 0.03526 0.05371 Eigenvalues --- 0.05659 0.09921 0.09930 0.10068 0.12546 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21969 Eigenvalues --- 0.21995 0.22000 0.27830 0.31396 0.32196 Eigenvalues --- 0.32513 0.32514 0.32514 0.32514 0.34955 Eigenvalues --- 0.34955 0.35060 0.35060 0.35988 0.54233 Eigenvalues --- 0.55981 RFO step: Lambda=-2.47018430D-03 EMin= 4.45426631D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01985937 RMS(Int)= 0.00018746 Iteration 2 RMS(Cart)= 0.00018018 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76204 0.00604 0.00000 0.01638 0.01639 2.77842 R2 2.53444 -0.00248 0.00000 -0.00432 -0.00431 2.53013 R3 2.05578 -0.00030 0.00000 -0.00086 -0.00086 2.05492 R4 2.53444 -0.00248 0.00000 -0.00431 -0.00431 2.53013 R5 2.05578 -0.00030 0.00000 -0.00086 -0.00086 2.05492 R6 2.05749 0.00018 0.00000 0.00051 0.00051 2.05800 R7 2.83331 0.00674 0.00000 0.02059 0.02059 2.85390 R8 2.05749 0.00018 0.00000 0.00051 0.00051 2.05800 R9 2.83331 0.00674 0.00000 0.02059 0.02059 2.85390 R10 2.09915 -0.00680 0.00000 -0.02077 -0.02077 2.07838 R11 2.09913 -0.00680 0.00000 -0.02075 -0.02075 2.07837 R12 2.91588 0.01096 0.00000 0.03838 0.03837 2.95425 R13 2.09913 -0.00680 0.00000 -0.02076 -0.02076 2.07838 R14 2.09914 -0.00680 0.00000 -0.02077 -0.02077 2.07838 A1 2.11143 0.00198 0.00000 0.00791 0.00791 2.11935 A2 2.04087 0.00257 0.00000 0.01795 0.01795 2.05882 A3 2.13088 -0.00455 0.00000 -0.02586 -0.02586 2.10502 A4 2.11143 0.00198 0.00000 0.00791 0.00791 2.11935 A5 2.04087 0.00257 0.00000 0.01795 0.01795 2.05882 A6 2.13088 -0.00455 0.00000 -0.02586 -0.02586 2.10502 A7 2.12683 -0.00320 0.00000 -0.02002 -0.02002 2.10682 A8 2.15287 -0.00107 0.00000 -0.00596 -0.00597 2.14690 A9 2.00348 0.00427 0.00000 0.02598 0.02598 2.02947 A10 2.12683 -0.00320 0.00000 -0.02002 -0.02002 2.10681 A11 2.15287 -0.00107 0.00000 -0.00596 -0.00597 2.14690 A12 2.00349 0.00427 0.00000 0.02598 0.02598 2.02947 A13 1.89300 -0.00057 0.00000 -0.00556 -0.00559 1.88741 A14 1.89305 -0.00057 0.00000 -0.00558 -0.00561 1.88744 A15 2.01888 -0.00092 0.00000 -0.00194 -0.00195 2.01694 A16 1.84109 -0.00167 0.00000 -0.02166 -0.02180 1.81929 A17 1.90477 0.00180 0.00000 0.01622 0.01621 1.92098 A18 1.90480 0.00180 0.00000 0.01620 0.01619 1.92099 A19 2.01888 -0.00092 0.00000 -0.00194 -0.00195 2.01694 A20 1.89303 -0.00057 0.00000 -0.00557 -0.00561 1.88743 A21 1.89301 -0.00057 0.00000 -0.00556 -0.00559 1.88742 A22 1.90480 0.00180 0.00000 0.01621 0.01620 1.92100 A23 1.90477 0.00180 0.00000 0.01621 0.01620 1.92097 A24 1.84110 -0.00167 0.00000 -0.02167 -0.02181 1.81929 D1 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D2 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D3 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D5 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D6 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00007 D7 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D8 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D9 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 D10 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D11 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D12 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D13 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D14 2.14598 0.00127 0.00000 0.01549 0.01545 2.16143 D15 -2.14587 -0.00127 0.00000 -0.01566 -0.01561 -2.16149 D16 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14157 D17 -0.99561 0.00127 0.00000 0.01551 0.01546 -0.98014 D18 0.99573 -0.00127 0.00000 -0.01564 -0.01560 0.98013 D19 2.14571 0.00127 0.00000 0.01562 0.01557 2.16128 D20 -2.14616 -0.00127 0.00000 -0.01553 -0.01548 -2.16164 D21 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00016 D22 -0.99587 0.00127 0.00000 0.01563 0.01558 -0.98029 D23 0.99545 -0.00127 0.00000 -0.01552 -0.01547 0.97998 D24 3.14142 0.00000 0.00000 0.00003 0.00003 3.14146 D25 0.00011 0.00000 0.00000 0.00003 0.00003 0.00014 D26 -2.13963 -0.00001 0.00000 -0.00404 -0.00403 -2.14366 D27 2.13978 0.00001 0.00000 0.00413 0.00412 2.14391 D28 -2.13956 -0.00001 0.00000 -0.00407 -0.00406 -2.14362 D29 2.00389 -0.00002 0.00000 -0.00815 -0.00812 1.99577 D30 0.00012 0.00000 0.00000 0.00003 0.00003 0.00015 D31 2.13986 0.00001 0.00000 0.00410 0.00409 2.14395 D32 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D33 -2.00365 0.00003 0.00000 0.00820 0.00818 -1.99547 Item Value Threshold Converged? Maximum Force 0.010962 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.061955 0.001800 NO RMS Displacement 0.019828 0.001200 NO Predicted change in Energy=-1.250123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278389 0.735163 -0.000017 2 6 0 1.278416 -0.735116 0.000030 3 6 0 0.135981 -1.433300 -0.000002 4 6 0 0.135929 1.433305 -0.000041 5 1 0 2.238852 1.245051 -0.000055 6 1 0 2.238897 -1.244970 0.000045 7 1 0 0.149646 -2.522259 -0.000033 8 1 0 0.149556 2.522264 -0.000114 9 6 0 -1.226455 0.781638 0.000059 10 1 0 -1.786433 1.158900 0.868233 11 1 0 -1.786648 1.159007 -0.867926 12 6 0 -1.226428 -0.781682 -0.000025 13 1 0 -1.786475 -1.158983 -0.868135 14 1 0 -1.786522 -1.159051 0.868025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470279 0.000000 3 C 2.450985 1.338887 0.000000 4 C 1.338887 2.450985 2.866604 0.000000 5 H 1.087417 2.200795 3.405236 2.111333 0.000000 6 H 2.200795 1.087417 2.111333 3.405236 2.490021 7 H 3.447442 2.113764 1.089045 3.955587 4.307831 8 H 2.113763 3.447441 3.955587 1.089045 2.448761 9 C 2.505276 2.928297 2.600419 1.510218 3.496156 10 H 3.213495 3.705992 3.342006 2.127128 4.118771 11 H 3.213622 3.706166 3.342132 2.127149 4.118890 12 C 2.928298 2.505276 1.510219 2.600420 4.014451 13 H 3.706051 3.213554 2.127144 3.342032 4.768250 14 H 3.706106 3.213562 2.127134 3.342105 4.768323 6 7 8 9 10 6 H 0.000000 7 H 2.448762 0.000000 8 H 4.307830 5.044523 0.000000 9 C 4.014450 3.579021 2.218825 0.000000 10 H 4.768189 4.248908 2.522071 1.099831 0.000000 11 H 4.768385 4.249022 2.521994 1.099828 1.736159 12 C 3.496157 2.218825 3.579021 1.563320 2.198486 13 H 4.118829 2.522040 4.248913 2.198498 2.896128 14 H 4.118831 2.522024 4.249017 2.198480 2.317951 11 12 13 14 11 H 0.000000 12 C 2.198493 0.000000 13 H 2.317990 1.099829 0.000000 14 H 2.896018 1.099829 1.736160 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281000 0.735134 -0.000018 2 6 0 1.280994 -0.735145 0.000028 3 6 0 0.138543 -1.433303 -0.000003 4 6 0 0.138555 1.433302 -0.000043 5 1 0 2.241474 1.245001 -0.000057 6 1 0 2.241463 -1.245020 0.000044 7 1 0 0.152184 -2.522262 -0.000035 8 1 0 0.152206 2.522261 -0.000115 9 6 0 -1.223844 0.781665 0.000058 10 1 0 -1.783814 1.158940 0.868232 11 1 0 -1.784028 1.159047 -0.867927 12 6 0 -1.223851 -0.781655 -0.000027 13 1 0 -1.783907 -1.158943 -0.868137 14 1 0 -1.783954 -1.159012 0.868023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870106 4.9662011 2.5650229 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0008065829 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\cyclohexadiene optimisation b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 0.000011 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.415832110 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000871135 -0.002038798 -0.000000055 2 6 0.000871117 0.002038648 -0.000001193 3 6 -0.000567293 0.000280380 -0.000000233 4 6 -0.000566926 -0.000280256 -0.000000880 5 1 -0.000128560 0.000475999 -0.000000370 6 1 -0.000128584 -0.000475982 0.000000031 7 1 0.000571273 0.000270998 0.000001383 8 1 0.000571127 -0.000270962 0.000000915 9 6 -0.000872165 -0.000307424 0.000001839 10 1 0.000062651 -0.000824258 0.000217804 11 1 0.000062713 -0.000824433 -0.000218790 12 6 -0.000871441 0.000307606 0.000000986 13 1 0.000063133 0.000824521 -0.000219022 14 1 0.000061820 0.000823960 0.000217587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038798 RMS 0.000627729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220819 RMS 0.000497874 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-03 DEPred=-1.25D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4131D-01 Trust test= 9.36D-01 RLast= 1.14D-01 DXMaxT set to 3.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01283 0.01449 0.01654 0.02017 Eigenvalues --- 0.02034 0.02365 0.03430 0.03487 0.05293 Eigenvalues --- 0.05671 0.09993 0.10119 0.10658 0.12560 Eigenvalues --- 0.14621 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22151 0.29359 0.30924 0.31409 Eigenvalues --- 0.32513 0.32514 0.32514 0.32576 0.34955 Eigenvalues --- 0.34965 0.35060 0.35064 0.37553 0.54290 Eigenvalues --- 0.56195 RFO step: Lambda=-7.98147898D-05 EMin= 4.44174084D-03 Quartic linear search produced a step of -0.04660. Iteration 1 RMS(Cart)= 0.00400451 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77842 -0.00185 -0.00076 -0.00366 -0.00442 2.77400 R2 2.53013 0.00048 0.00020 0.00042 0.00062 2.53075 R3 2.05492 0.00011 0.00004 0.00023 0.00027 2.05519 R4 2.53013 0.00048 0.00020 0.00042 0.00062 2.53075 R5 2.05492 0.00011 0.00004 0.00023 0.00027 2.05519 R6 2.05800 -0.00026 -0.00002 -0.00068 -0.00070 2.05729 R7 2.85390 0.00056 -0.00096 0.00335 0.00239 2.85629 R8 2.05800 -0.00026 -0.00002 -0.00068 -0.00070 2.05729 R9 2.85390 0.00056 -0.00096 0.00335 0.00239 2.85629 R10 2.07838 -0.00014 0.00097 -0.00206 -0.00109 2.07729 R11 2.07837 -0.00014 0.00097 -0.00206 -0.00109 2.07728 R12 2.95425 -0.00222 -0.00179 -0.00426 -0.00605 2.94820 R13 2.07838 -0.00014 0.00097 -0.00206 -0.00109 2.07729 R14 2.07838 -0.00014 0.00097 -0.00206 -0.00109 2.07729 A1 2.11935 -0.00038 -0.00037 -0.00115 -0.00152 2.11783 A2 2.05882 0.00068 -0.00084 0.00525 0.00441 2.06323 A3 2.10502 -0.00030 0.00121 -0.00410 -0.00289 2.10212 A4 2.11935 -0.00038 -0.00037 -0.00115 -0.00152 2.11783 A5 2.05882 0.00068 -0.00084 0.00525 0.00441 2.06323 A6 2.10502 -0.00030 0.00121 -0.00410 -0.00289 2.10212 A7 2.10682 -0.00090 0.00093 -0.00657 -0.00564 2.10117 A8 2.14690 0.00062 0.00028 0.00247 0.00275 2.14965 A9 2.02947 0.00028 -0.00121 0.00410 0.00289 2.03236 A10 2.10681 -0.00090 0.00093 -0.00657 -0.00564 2.10117 A11 2.14690 0.00062 0.00028 0.00247 0.00275 2.14965 A12 2.02947 0.00028 -0.00121 0.00410 0.00289 2.03236 A13 1.88741 0.00047 0.00026 0.00315 0.00341 1.89081 A14 1.88744 0.00047 0.00026 0.00314 0.00340 1.89083 A15 2.01694 -0.00024 0.00009 -0.00132 -0.00123 2.01571 A16 1.81929 0.00038 0.00102 0.00356 0.00456 1.82385 A17 1.92098 -0.00050 -0.00076 -0.00391 -0.00466 1.91632 A18 1.92099 -0.00050 -0.00075 -0.00392 -0.00467 1.91632 A19 2.01694 -0.00024 0.00009 -0.00132 -0.00123 2.01571 A20 1.88743 0.00047 0.00026 0.00314 0.00339 1.89082 A21 1.88742 0.00047 0.00026 0.00315 0.00341 1.89082 A22 1.92100 -0.00050 -0.00075 -0.00392 -0.00467 1.91633 A23 1.92097 -0.00050 -0.00076 -0.00391 -0.00466 1.91631 A24 1.81929 0.00038 0.00102 0.00356 0.00456 1.82385 D1 0.00004 0.00000 0.00000 0.00001 0.00001 0.00006 D2 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D3 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D5 -3.14155 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D6 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D7 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D8 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D9 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D10 -0.00005 0.00000 0.00000 0.00004 0.00003 -0.00001 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D13 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00011 D14 2.16143 -0.00045 -0.00072 -0.00368 -0.00440 2.15703 D15 -2.16149 0.00045 0.00073 0.00353 0.00426 -2.15722 D16 3.14157 0.00000 0.00000 -0.00006 -0.00005 3.14151 D17 -0.98014 -0.00045 -0.00072 -0.00367 -0.00440 -0.98454 D18 0.98013 0.00045 0.00073 0.00353 0.00427 0.98440 D19 2.16128 -0.00045 -0.00073 -0.00359 -0.00432 2.15696 D20 -2.16164 0.00045 0.00072 0.00361 0.00434 -2.15730 D21 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D22 -0.98029 -0.00045 -0.00073 -0.00358 -0.00432 -0.98461 D23 0.97998 0.00045 0.00072 0.00362 0.00435 0.98433 D24 3.14146 0.00000 0.00000 0.00001 0.00000 3.14146 D25 0.00014 0.00000 0.00000 0.00004 0.00004 0.00018 D26 -2.14366 -0.00005 0.00019 -0.00001 0.00018 -2.14348 D27 2.14391 0.00005 -0.00019 0.00013 -0.00007 2.14384 D28 -2.14362 -0.00005 0.00019 -0.00004 0.00015 -2.14346 D29 1.99577 -0.00011 0.00038 -0.00009 0.00029 1.99605 D30 0.00015 0.00000 0.00000 0.00004 0.00004 0.00019 D31 2.14395 0.00005 -0.00019 0.00010 -0.00009 2.14386 D32 0.00015 0.00000 0.00000 0.00004 0.00004 0.00019 D33 -1.99547 0.00011 -0.00038 0.00018 -0.00020 -1.99567 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.012538 0.001800 NO RMS Displacement 0.004004 0.001200 NO Predicted change in Energy=-4.270966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279997 0.733993 -0.000040 2 6 0 1.280023 -0.733946 0.000022 3 6 0 0.136251 -1.430566 0.000017 4 6 0 0.136199 1.430572 -0.000041 5 1 0 2.238328 1.248180 -0.000093 6 1 0 2.238373 -1.248099 0.000048 7 1 0 0.154402 -2.519088 0.000024 8 1 0 0.154311 2.519094 -0.000094 9 6 0 -1.228126 0.780039 0.000073 10 1 0 -1.788647 1.152274 0.869334 11 1 0 -1.788871 1.152394 -0.868990 12 6 0 -1.228098 -0.780083 -0.000033 13 1 0 -1.788662 -1.152348 -0.869254 14 1 0 -1.788774 -1.152448 0.869071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467939 0.000000 3 C 2.448156 1.339214 0.000000 4 C 1.339214 2.448156 2.861138 0.000000 5 H 1.087560 2.201629 3.405056 2.110026 0.000000 6 H 2.201629 1.087560 2.110026 3.405056 2.496278 7 H 3.442310 2.110392 1.088673 3.949701 4.305235 8 H 2.110392 3.442310 3.949701 1.088673 2.440973 9 C 2.508545 2.929669 2.597749 1.511482 3.497922 10 H 3.216730 3.705438 3.336467 2.130328 4.120877 11 H 3.216844 3.705614 3.336608 2.130341 4.120981 12 C 2.929669 2.508546 1.511482 2.597749 4.016211 13 H 3.705466 3.216757 2.130335 3.336479 4.768083 14 H 3.705586 3.216816 2.130335 3.336595 4.768229 6 7 8 9 10 6 H 0.000000 7 H 2.440973 0.000000 8 H 4.305235 5.038181 0.000000 9 C 4.016211 3.577096 2.221586 0.000000 10 H 4.768054 4.243823 2.529662 1.099254 0.000000 11 H 4.768258 4.243969 2.529586 1.099252 1.738324 12 C 3.497922 2.221586 3.577096 1.560121 2.191807 13 H 4.120905 2.529647 4.243827 2.191814 2.886861 14 H 4.120954 2.529600 4.243965 2.191800 2.304721 11 12 13 14 11 H 0.000000 12 C 2.191807 0.000000 13 H 2.304742 1.099253 0.000000 14 H 2.886720 1.099252 1.738324 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282557 0.733970 -0.000041 2 6 0 1.282557 -0.733969 0.000021 3 6 0 0.138773 -1.430569 0.000017 4 6 0 0.138772 1.430569 -0.000042 5 1 0 2.240896 1.248140 -0.000094 6 1 0 2.240897 -1.248138 0.000047 7 1 0 0.156904 -2.519091 0.000023 8 1 0 0.156902 2.519091 -0.000095 9 6 0 -1.225565 0.780060 0.000072 10 1 0 -1.786080 1.152305 0.869333 11 1 0 -1.786304 1.152426 -0.868991 12 6 0 -1.225565 -0.780061 -0.000034 13 1 0 -1.786135 -1.152317 -0.869254 14 1 0 -1.786247 -1.152416 0.869070 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047735 4.9546928 2.5668268 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0655961013 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\cyclohexadiene optimisation b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.415876525 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000377248 -0.000790282 0.000000076 2 6 0.000377228 0.000790268 -0.000000697 3 6 -0.000723103 -0.000097070 0.000000310 4 6 -0.000722949 0.000097088 -0.000000315 5 1 -0.000102641 0.000177274 -0.000000232 6 1 -0.000102643 -0.000177274 0.000000024 7 1 0.000088375 -0.000020448 0.000000770 8 1 0.000088339 0.000020462 0.000000183 9 6 0.000221193 0.000289028 0.000000628 10 1 0.000069617 0.000029753 0.000182405 11 1 0.000069177 0.000029498 -0.000182142 12 6 0.000221432 -0.000289010 0.000000281 13 1 0.000069811 -0.000029420 -0.000182937 14 1 0.000068916 -0.000029867 0.000181644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790282 RMS 0.000272517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384971 RMS 0.000122737 Search for a local minimum. Step number 3 out of a maximum of 81 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= -4.44D-05 DEPred=-4.27D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.7402D-01 7.0883D-02 Trust test= 1.04D+00 RLast= 2.36D-02 DXMaxT set to 3.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01283 0.01446 0.01649 0.02012 Eigenvalues --- 0.02036 0.02362 0.03447 0.03502 0.05319 Eigenvalues --- 0.05443 0.09958 0.10097 0.10733 0.12546 Eigenvalues --- 0.13251 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22288 0.29867 0.31405 0.32323 Eigenvalues --- 0.32513 0.32514 0.32514 0.34364 0.34955 Eigenvalues --- 0.35040 0.35060 0.35240 0.36392 0.54279 Eigenvalues --- 0.55834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.12686494D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04122 -0.04122 Iteration 1 RMS(Cart)= 0.00073794 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77400 -0.00038 -0.00018 -0.00114 -0.00132 2.77268 R2 2.53075 0.00035 0.00003 0.00063 0.00065 2.53140 R3 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R4 2.53075 0.00035 0.00003 0.00063 0.00065 2.53140 R5 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R6 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R7 2.85629 -0.00037 0.00010 -0.00107 -0.00097 2.85531 R8 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R9 2.85629 -0.00037 0.00010 -0.00107 -0.00097 2.85531 R10 2.07729 0.00012 -0.00004 0.00029 0.00025 2.07754 R11 2.07728 0.00012 -0.00004 0.00029 0.00025 2.07753 R12 2.94820 0.00024 -0.00025 0.00096 0.00071 2.94891 R13 2.07729 0.00012 -0.00004 0.00030 0.00025 2.07754 R14 2.07729 0.00012 -0.00004 0.00029 0.00025 2.07753 A1 2.11783 0.00000 -0.00006 0.00001 -0.00005 2.11778 A2 2.06323 0.00021 0.00018 0.00149 0.00167 2.06491 A3 2.10212 -0.00021 -0.00012 -0.00150 -0.00162 2.10050 A4 2.11783 0.00000 -0.00006 0.00001 -0.00005 2.11778 A5 2.06323 0.00021 0.00018 0.00149 0.00167 2.06491 A6 2.10212 -0.00021 -0.00012 -0.00150 -0.00162 2.10050 A7 2.10117 -0.00009 -0.00023 -0.00077 -0.00100 2.10017 A8 2.14965 -0.00001 0.00011 0.00008 0.00019 2.14984 A9 2.03236 0.00010 0.00012 0.00069 0.00081 2.03317 A10 2.10117 -0.00009 -0.00023 -0.00077 -0.00100 2.10017 A11 2.14965 -0.00001 0.00011 0.00008 0.00019 2.14984 A12 2.03236 0.00010 0.00012 0.00069 0.00081 2.03317 A13 1.89081 -0.00006 0.00014 -0.00078 -0.00064 1.89018 A14 1.89083 -0.00006 0.00014 -0.00078 -0.00064 1.89019 A15 2.01571 0.00001 -0.00005 -0.00009 -0.00014 2.01557 A16 1.82385 0.00008 0.00019 0.00157 0.00176 1.82561 A17 1.91632 0.00001 -0.00019 0.00012 -0.00007 1.91625 A18 1.91632 0.00001 -0.00019 0.00011 -0.00008 1.91624 A19 2.01571 0.00001 -0.00005 -0.00009 -0.00014 2.01557 A20 1.89082 -0.00006 0.00014 -0.00078 -0.00064 1.89018 A21 1.89082 -0.00006 0.00014 -0.00077 -0.00063 1.89019 A22 1.91633 0.00001 -0.00019 0.00011 -0.00008 1.91625 A23 1.91631 0.00001 -0.00019 0.00012 -0.00007 1.91624 A24 1.82385 0.00008 0.00019 0.00157 0.00176 1.82561 D1 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D2 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14154 D3 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D4 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D5 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D6 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D9 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D13 -0.00011 0.00000 0.00000 -0.00006 -0.00006 -0.00017 D14 2.15703 -0.00002 -0.00018 -0.00059 -0.00078 2.15625 D15 -2.15722 0.00002 0.00018 0.00046 0.00064 -2.15658 D16 3.14151 0.00000 0.00000 -0.00005 -0.00005 3.14146 D17 -0.98454 -0.00002 -0.00018 -0.00058 -0.00076 -0.98530 D18 0.98440 0.00002 0.00018 0.00047 0.00065 0.98505 D19 2.15696 -0.00002 -0.00018 -0.00055 -0.00073 2.15622 D20 -2.15730 0.00002 0.00018 0.00051 0.00068 -2.15661 D21 -0.00016 0.00000 0.00000 -0.00003 -0.00003 -0.00019 D22 -0.98461 -0.00002 -0.00018 -0.00054 -0.00072 -0.98533 D23 0.98433 0.00002 0.00018 0.00051 0.00069 0.98502 D24 3.14146 0.00000 0.00000 -0.00002 -0.00002 3.14144 D25 0.00018 0.00000 0.00000 0.00006 0.00006 0.00025 D26 -2.14348 0.00006 0.00001 0.00108 0.00109 -2.14240 D27 2.14384 -0.00006 0.00000 -0.00094 -0.00094 2.14290 D28 -2.14346 0.00006 0.00001 0.00107 0.00107 -2.14239 D29 1.99605 0.00011 0.00001 0.00208 0.00210 1.99815 D30 0.00019 0.00000 0.00000 0.00006 0.00007 0.00026 D31 2.14386 -0.00006 0.00000 -0.00095 -0.00096 2.14291 D32 0.00019 0.00000 0.00000 0.00006 0.00007 0.00026 D33 -1.99567 -0.00011 -0.00001 -0.00196 -0.00196 -1.99763 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.002366 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-2.467439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279821 0.733643 -0.000062 2 6 0 1.279847 -0.733596 0.000027 3 6 0 0.135743 -1.430338 0.000038 4 6 0 0.135692 1.430343 -0.000049 5 1 0 2.237286 1.249431 -0.000133 6 1 0 2.237331 -1.249351 0.000066 7 1 0 0.154931 -2.518856 0.000073 8 1 0 0.154840 2.518862 -0.000102 9 6 0 -1.228260 0.780226 0.000091 10 1 0 -1.787961 1.152414 0.870068 11 1 0 -1.788227 1.152561 -0.869650 12 6 0 -1.228232 -0.780270 -0.000048 13 1 0 -1.787959 -1.152482 -0.869998 14 1 0 -1.788146 -1.152621 0.869721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339560 0.000000 4 C 1.339561 2.447800 2.860681 0.000000 5 H 1.087556 2.202065 3.405531 2.109367 0.000000 6 H 2.202065 1.087556 2.109367 3.405532 2.498782 7 H 3.441529 2.110116 1.088687 3.949245 4.305368 8 H 2.110116 3.441529 3.949245 1.088687 2.438859 9 C 2.508514 2.929550 2.597517 1.510966 3.497166 10 H 3.216175 3.704788 3.335895 2.129504 4.119378 11 H 3.216301 3.704998 3.336073 2.129515 4.119490 12 C 2.929550 2.508514 1.510966 2.597517 4.016155 13 H 3.704798 3.216185 2.129507 3.335900 4.767437 14 H 3.704987 3.216291 2.129512 3.336068 4.767662 6 7 8 9 10 6 H 0.000000 7 H 2.438859 0.000000 8 H 4.305368 5.037717 0.000000 9 C 4.016156 3.577311 2.221671 0.000000 10 H 4.767426 4.243812 2.529595 1.099386 0.000000 11 H 4.767673 4.244005 2.529506 1.099384 1.739718 12 C 3.497166 2.221671 3.577311 1.560495 2.192182 13 H 4.119388 2.529590 4.243813 2.192185 2.887970 14 H 4.119480 2.529512 4.244004 2.192173 2.305034 11 12 13 14 11 H 0.000000 12 C 2.192176 0.000000 13 H 2.305042 1.099386 0.000000 14 H 2.887780 1.099384 1.739718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282566 0.733620 -0.000063 2 6 0 1.282567 -0.733619 0.000027 3 6 0 0.138451 -1.430340 0.000037 4 6 0 0.138450 1.430340 -0.000050 5 1 0 2.240041 1.249392 -0.000134 6 1 0 2.240042 -1.249390 0.000066 7 1 0 0.157619 -2.518859 0.000072 8 1 0 0.157617 2.518859 -0.000103 9 6 0 -1.225514 0.780247 0.000090 10 1 0 -1.785208 1.152445 0.870068 11 1 0 -1.785474 1.152592 -0.869651 12 6 0 -1.225513 -0.780248 -0.000048 13 1 0 -1.785247 -1.152450 -0.869998 14 1 0 -1.785433 -1.152590 0.869720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053069 4.9556168 2.5673425 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782867015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\cyclohexadiene optimisation b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.415879301 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000094281 -0.000171187 0.000000390 2 6 0.000094285 0.000171197 -0.000000637 3 6 -0.000134335 0.000003706 0.000000430 4 6 -0.000134295 -0.000003703 -0.000000479 5 1 -0.000021580 0.000034035 -0.000000178 6 1 -0.000021577 -0.000034036 0.000000122 7 1 0.000002522 -0.000012097 0.000000576 8 1 0.000002518 0.000012096 -0.000000211 9 6 0.000106713 0.000136560 0.000000337 10 1 -0.000023443 0.000010447 0.000003892 11 1 -0.000024195 0.000010361 -0.000002954 12 6 0.000106746 -0.000136575 0.000000035 13 1 -0.000023353 -0.000010300 -0.000004087 14 1 -0.000024288 -0.000010504 0.000002763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171197 RMS 0.000065263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115145 RMS 0.000028341 Search for a local minimum. Step number 4 out of a maximum of 81 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= -2.78D-06 DEPred=-2.47D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-03 DXNew= 5.7402D-01 1.9870D-02 Trust test= 1.13D+00 RLast= 6.62D-03 DXMaxT set to 3.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00445 0.01283 0.01445 0.01649 0.02010 Eigenvalues --- 0.02037 0.02361 0.03451 0.03505 0.05320 Eigenvalues --- 0.05937 0.09954 0.10092 0.10332 0.12487 Eigenvalues --- 0.12542 0.15998 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22294 0.29895 0.31404 0.32032 Eigenvalues --- 0.32372 0.32513 0.32514 0.32514 0.34926 Eigenvalues --- 0.34955 0.35056 0.35060 0.36442 0.54211 Eigenvalues --- 0.54279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.12002124D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14600 -0.14969 0.00369 Iteration 1 RMS(Cart)= 0.00013804 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 -0.00018 -0.00017 -0.00034 2.77234 R2 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R3 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R4 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R5 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R6 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R7 2.85531 -0.00007 -0.00015 -0.00010 -0.00025 2.85506 R8 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R9 2.85531 -0.00007 -0.00015 -0.00010 -0.00025 2.85506 R10 2.07754 0.00002 0.00004 0.00001 0.00005 2.07759 R11 2.07753 0.00002 0.00004 0.00001 0.00005 2.07759 R12 2.94891 0.00012 0.00013 0.00029 0.00042 2.94933 R13 2.07754 0.00002 0.00004 0.00001 0.00005 2.07759 R14 2.07753 0.00002 0.00004 0.00001 0.00005 2.07759 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A3 2.10050 -0.00004 -0.00023 -0.00016 -0.00038 2.10012 A4 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A5 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A6 2.10050 -0.00004 -0.00023 -0.00016 -0.00038 2.10012 A7 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A8 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A9 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A10 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A11 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A12 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A13 1.89018 0.00001 -0.00011 0.00022 0.00012 1.89029 A14 1.89019 0.00001 -0.00011 0.00022 0.00012 1.89031 A15 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A16 1.82561 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A17 1.91625 0.00000 0.00001 -0.00003 -0.00002 1.91623 A18 1.91624 0.00000 0.00001 -0.00003 -0.00003 1.91621 A19 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A20 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89029 A21 1.89019 0.00001 -0.00011 0.00023 0.00012 1.89031 A22 1.91625 0.00000 0.00001 -0.00003 -0.00002 1.91623 A23 1.91624 0.00000 0.00001 -0.00003 -0.00002 1.91621 A24 1.82561 -0.00001 0.00024 -0.00035 -0.00011 1.82551 D1 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D2 -3.14154 0.00000 0.00000 0.00002 0.00003 -3.14151 D3 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D4 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D5 3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14156 D6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D7 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D8 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D9 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D13 -0.00017 0.00000 -0.00001 -0.00007 -0.00007 -0.00025 D14 2.15625 0.00000 -0.00010 0.00002 -0.00007 2.15618 D15 -2.15658 0.00000 0.00008 -0.00016 -0.00008 -2.15666 D16 3.14146 0.00000 -0.00001 -0.00005 -0.00006 3.14140 D17 -0.98530 0.00000 -0.00010 0.00004 -0.00006 -0.98536 D18 0.98505 0.00000 0.00008 -0.00014 -0.00007 0.98498 D19 2.15622 0.00000 -0.00009 0.00004 -0.00005 2.15617 D20 -2.15661 0.00000 0.00008 -0.00015 -0.00006 -2.15667 D21 -0.00019 0.00000 0.00000 -0.00006 -0.00006 -0.00025 D22 -0.98533 0.00000 -0.00009 0.00005 -0.00004 -0.98537 D23 0.98502 0.00000 0.00009 -0.00013 -0.00005 0.98497 D24 3.14144 0.00000 0.00000 -0.00004 -0.00005 3.14139 D25 0.00025 0.00000 0.00001 0.00008 0.00009 0.00034 D26 -2.14240 0.00000 0.00016 -0.00014 0.00002 -2.14238 D27 2.14290 0.00001 -0.00014 0.00031 0.00018 2.14307 D28 -2.14239 0.00000 0.00016 -0.00014 0.00002 -2.14237 D29 1.99815 -0.00001 0.00030 -0.00036 -0.00006 1.99809 D30 0.00026 0.00000 0.00001 0.00009 0.00010 0.00036 D31 2.14291 0.00001 -0.00014 0.00031 0.00017 2.14308 D32 0.00026 0.00000 0.00001 0.00009 0.00010 0.00036 D33 -1.99763 0.00001 -0.00029 0.00054 0.00025 -1.99738 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.192163D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R7 R(3,12) 1.511 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,9) 1.511 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.3104 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3397 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.3104 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.3499 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.3309 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.1769 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.4922 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.3309 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.1769 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4922 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.2991 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.3001 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.4834 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7929 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7925 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4834 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2993 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2999 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.7931 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7923 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0044 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9968 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.996 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.9992 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0015 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0004 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9981 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9981 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0004 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0008 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -179.9985 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -0.0098 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 123.5441 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -123.5631 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 179.9924 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -56.4537 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 56.4391 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 123.5425 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -123.5647 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.0109 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -56.4552 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 56.4376 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9914 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0143 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.7503 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.779 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.7499 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 114.4855 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.0148 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.7794 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.0148 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -114.4559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279821 0.733643 -0.000062 2 6 0 1.279847 -0.733596 0.000027 3 6 0 0.135743 -1.430338 0.000038 4 6 0 0.135692 1.430343 -0.000049 5 1 0 2.237286 1.249431 -0.000133 6 1 0 2.237331 -1.249351 0.000066 7 1 0 0.154931 -2.518856 0.000073 8 1 0 0.154840 2.518862 -0.000102 9 6 0 -1.228260 0.780226 0.000091 10 1 0 -1.787961 1.152414 0.870068 11 1 0 -1.788227 1.152561 -0.869650 12 6 0 -1.228232 -0.780270 -0.000048 13 1 0 -1.787959 -1.152482 -0.869998 14 1 0 -1.788146 -1.152621 0.869721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339560 0.000000 4 C 1.339561 2.447800 2.860681 0.000000 5 H 1.087556 2.202065 3.405531 2.109367 0.000000 6 H 2.202065 1.087556 2.109367 3.405532 2.498782 7 H 3.441529 2.110116 1.088687 3.949245 4.305368 8 H 2.110116 3.441529 3.949245 1.088687 2.438859 9 C 2.508514 2.929550 2.597517 1.510966 3.497166 10 H 3.216175 3.704788 3.335895 2.129504 4.119378 11 H 3.216301 3.704998 3.336073 2.129515 4.119490 12 C 2.929550 2.508514 1.510966 2.597517 4.016155 13 H 3.704798 3.216185 2.129507 3.335900 4.767437 14 H 3.704987 3.216291 2.129512 3.336068 4.767662 6 7 8 9 10 6 H 0.000000 7 H 2.438859 0.000000 8 H 4.305368 5.037717 0.000000 9 C 4.016156 3.577311 2.221671 0.000000 10 H 4.767426 4.243812 2.529595 1.099386 0.000000 11 H 4.767673 4.244005 2.529506 1.099384 1.739718 12 C 3.497166 2.221671 3.577311 1.560495 2.192182 13 H 4.119388 2.529590 4.243813 2.192185 2.887970 14 H 4.119480 2.529512 4.244004 2.192173 2.305034 11 12 13 14 11 H 0.000000 12 C 2.192176 0.000000 13 H 2.305042 1.099386 0.000000 14 H 2.887780 1.099384 1.739718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282566 0.733620 -0.000063 2 6 0 1.282567 -0.733619 0.000027 3 6 0 0.138451 -1.430340 0.000037 4 6 0 0.138450 1.430340 -0.000050 5 1 0 2.240041 1.249392 -0.000134 6 1 0 2.240042 -1.249390 0.000066 7 1 0 0.157619 -2.518859 0.000072 8 1 0 0.157617 2.518859 -0.000103 9 6 0 -1.225514 0.780247 0.000090 10 1 0 -1.785208 1.152445 0.870068 11 1 0 -1.785474 1.152592 -0.869651 12 6 0 -1.225513 -0.780248 -0.000048 13 1 0 -1.785247 -1.152450 -0.869998 14 1 0 -1.785433 -1.152590 0.869720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053069 4.9556168 2.5673425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34122 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826969 0.418838 -0.030216 0.677132 0.362070 -0.049076 2 C 0.418838 4.826969 0.677132 -0.030216 -0.049076 0.362070 3 C -0.030216 0.677132 4.899041 -0.029682 0.006266 -0.051083 4 C 0.677132 -0.030216 -0.029682 4.899041 -0.051083 0.006266 5 H 0.362070 -0.049076 0.006266 -0.051083 0.619946 -0.005896 6 H -0.049076 0.362070 -0.051083 0.006266 -0.005896 0.619946 7 H 0.005726 -0.036252 0.359981 0.000067 -0.000156 -0.008819 8 H -0.036252 0.005726 0.000067 0.359981 -0.008819 -0.000156 9 C -0.023987 -0.032058 -0.026124 0.371688 0.006708 -0.000127 10 H -0.001535 0.001410 0.001559 -0.033734 -0.000179 0.000012 11 H -0.001531 0.001409 0.001560 -0.033729 -0.000179 0.000012 12 C -0.032058 -0.023987 0.371688 -0.026124 -0.000127 0.006708 13 H 0.001410 -0.001534 -0.033733 0.001559 0.000012 -0.000179 14 H 0.001409 -0.001531 -0.033730 0.001560 0.000012 -0.000179 7 8 9 10 11 12 1 C 0.005726 -0.036252 -0.023987 -0.001535 -0.001531 -0.032058 2 C -0.036252 0.005726 -0.032058 0.001410 0.001409 -0.023987 3 C 0.359981 0.000067 -0.026124 0.001559 0.001560 0.371688 4 C 0.000067 0.359981 0.371688 -0.033734 -0.033729 -0.026124 5 H -0.000156 -0.008819 0.006708 -0.000179 -0.000179 -0.000127 6 H -0.008819 -0.000156 -0.000127 0.000012 0.000012 0.006708 7 H 0.608617 0.000008 0.004236 -0.000126 -0.000126 -0.054511 8 H 0.000008 0.608617 -0.054511 -0.000514 -0.000517 0.004236 9 C 0.004236 -0.054511 5.051475 0.366624 0.366625 0.340490 10 H -0.000126 -0.000514 0.366624 0.597648 -0.042279 -0.030795 11 H -0.000126 -0.000517 0.366625 -0.042279 0.597646 -0.030794 12 C -0.054511 0.004236 0.340490 -0.030795 -0.030794 5.051475 13 H -0.000514 -0.000126 -0.030795 0.004594 -0.011782 0.366623 14 H -0.000517 -0.000126 -0.030794 -0.011782 0.004592 0.366625 13 14 1 C 0.001410 0.001409 2 C -0.001534 -0.001531 3 C -0.033733 -0.033730 4 C 0.001559 0.001560 5 H 0.000012 0.000012 6 H -0.000179 -0.000179 7 H -0.000514 -0.000517 8 H -0.000126 -0.000126 9 C -0.030795 -0.030794 10 H 0.004594 -0.011782 11 H -0.011782 0.004592 12 C 0.366623 0.366625 13 H 0.597648 -0.042279 14 H -0.042279 0.597646 Mulliken charges: 1 1 C -0.118899 2 C -0.118899 3 C -0.112727 4 C -0.112727 5 H 0.120501 6 H 0.120501 7 H 0.122386 8 H 0.122386 9 C -0.309450 10 H 0.149097 11 H 0.149092 12 C -0.309450 13 H 0.149096 14 H 0.149092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.001602 3 C 0.009659 4 C 0.009659 9 C -0.011261 12 C -0.011261 Electronic spatial extent (au): = 519.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5449 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6036 YYYY= -307.5753 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0022 ZZZY= 0.0027 XXYY= -106.5959 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0008 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782867015D+02 E-N=-9.739506654051D+02 KE= 2.310633799303D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C6H8|RS5215|16-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,1.2798207937,0.7336427415,-0.000061 8491|C,1.2798471935,-0.7335963185,0.0000274471|C,0.135743255,-1.430337 6596,0.0000380446|C,0.1356917795,1.4303429337,-0.0000487639|H,2.237286 1102,1.2494314234,-0.0001328755|H,2.2373310687,-1.2493505479,0.0000664 633|H,0.1549306144,-2.5188556206,0.0000732036|H,0.15484004,2.518861585 1,-0.0001020739|C,-1.2282604994,0.7802258034,0.0000905823|H,-1.7879609 22,1.1524135213,0.8700683113|H,-1.788226988,1.1525608484,-0.8696499517 |C,-1.228232449,-0.7802695399,-0.0000476108|H,-1.7879594734,-1.1524815 011,-0.8699975977|H,-1.7881455231,-1.1526206693,0.8697206704||Version= EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3.599e-009|RMSF=6.526e -005|Dipole=-0.2156119,-0.0000039,0.000003|Quadrupole=1.1840397,0.9135 415,-2.0975812,0.0000049,-0.0000537,-0.0000959|PG=C01 [X(C6H8)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 08:45:17 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\cyclohexadiene optimisation b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2798207937,0.7336427415,-0.0000618491 C,0,1.2798471935,-0.7335963185,0.0000274471 C,0,0.135743255,-1.4303376596,0.0000380446 C,0,0.1356917795,1.4303429337,-0.0000487639 H,0,2.2372861102,1.2494314234,-0.0001328755 H,0,2.2373310687,-1.2493505479,0.0000664633 H,0,0.1549306144,-2.5188556206,0.0000732036 H,0,0.15484004,2.5188615851,-0.0001020739 C,0,-1.2282604994,0.7802258034,0.0000905823 H,0,-1.787960922,1.1524135213,0.8700683113 H,0,-1.788226988,1.1525608484,-0.8696499517 C,0,-1.228232449,-0.7802695399,-0.0000476108 H,0,-1.7879594734,-1.1524815011,-0.8699975977 H,0,-1.7881455231,-1.1526206693,0.8697206704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3396 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0887 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.511 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.511 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5605 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.3397 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.3104 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3499 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3397 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.3104 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.3499 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.3309 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.1769 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 116.4922 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.3309 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 123.1769 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 116.4922 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.2991 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 108.3001 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 115.4834 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 104.6 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7929 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7925 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 115.4834 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.2993 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 108.2999 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.7931 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.7923 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 104.6 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0044 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.996 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0028 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.9992 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 0.0015 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -179.9981 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 179.9981 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.0008 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -179.9985 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -0.0098 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 123.5441 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -123.5631 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 179.9924 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -56.4537 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 56.4391 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 123.5425 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -123.5647 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -0.0109 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -56.4552 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 56.4376 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 179.9914 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 0.0143 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -122.7503 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 122.779 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -122.7499 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 114.4855 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 0.0148 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 122.7794 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 0.0148 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -114.4559 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 1.279821 0.733643 -0.000062 2 6 0 1.279847 -0.733596 0.000027 3 6 0 0.135743 -1.430338 0.000038 4 6 0 0.135692 1.430343 -0.000049 5 1 0 2.237286 1.249431 -0.000133 6 1 0 2.237331 -1.249351 0.000066 7 1 0 0.154931 -2.518856 0.000073 8 1 0 0.154840 2.518862 -0.000102 9 6 0 -1.228260 0.780226 0.000091 10 1 0 -1.787961 1.152414 0.870068 11 1 0 -1.788227 1.152561 -0.869650 12 6 0 -1.228232 -0.780270 -0.000048 13 1 0 -1.787959 -1.152482 -0.869998 14 1 0 -1.788146 -1.152621 0.869721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339560 0.000000 4 C 1.339561 2.447800 2.860681 0.000000 5 H 1.087556 2.202065 3.405531 2.109367 0.000000 6 H 2.202065 1.087556 2.109367 3.405532 2.498782 7 H 3.441529 2.110116 1.088687 3.949245 4.305368 8 H 2.110116 3.441529 3.949245 1.088687 2.438859 9 C 2.508514 2.929550 2.597517 1.510966 3.497166 10 H 3.216175 3.704788 3.335895 2.129504 4.119378 11 H 3.216301 3.704998 3.336073 2.129515 4.119490 12 C 2.929550 2.508514 1.510966 2.597517 4.016155 13 H 3.704798 3.216185 2.129507 3.335900 4.767437 14 H 3.704987 3.216291 2.129512 3.336068 4.767662 6 7 8 9 10 6 H 0.000000 7 H 2.438859 0.000000 8 H 4.305368 5.037717 0.000000 9 C 4.016156 3.577311 2.221671 0.000000 10 H 4.767426 4.243812 2.529595 1.099386 0.000000 11 H 4.767673 4.244005 2.529506 1.099384 1.739718 12 C 3.497166 2.221671 3.577311 1.560495 2.192182 13 H 4.119388 2.529590 4.243813 2.192185 2.887970 14 H 4.119480 2.529512 4.244004 2.192173 2.305034 11 12 13 14 11 H 0.000000 12 C 2.192176 0.000000 13 H 2.305042 1.099386 0.000000 14 H 2.887780 1.099384 1.739718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282566 0.733620 -0.000063 2 6 0 1.282567 -0.733619 0.000027 3 6 0 0.138451 -1.430340 0.000037 4 6 0 0.138450 1.430340 -0.000050 5 1 0 2.240041 1.249392 -0.000134 6 1 0 2.240042 -1.249390 0.000066 7 1 0 0.157619 -2.518859 0.000072 8 1 0 0.157617 2.518859 -0.000103 9 6 0 -1.225514 0.780247 0.000090 10 1 0 -1.785208 1.152445 0.870068 11 1 0 -1.785474 1.152592 -0.869651 12 6 0 -1.225513 -0.780248 -0.000048 13 1 0 -1.785247 -1.152450 -0.869998 14 1 0 -1.785433 -1.152590 0.869720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053069 4.9556168 2.5673425 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782867015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\cyclohexadiene optimisation b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.415879301 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.89D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34122 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.418838 -0.030216 0.677132 0.362070 -0.049076 2 C 0.418838 4.826968 0.677132 -0.030216 -0.049076 0.362070 3 C -0.030216 0.677132 4.899041 -0.029682 0.006266 -0.051083 4 C 0.677132 -0.030216 -0.029682 4.899041 -0.051083 0.006266 5 H 0.362070 -0.049076 0.006266 -0.051083 0.619946 -0.005896 6 H -0.049076 0.362070 -0.051083 0.006266 -0.005896 0.619946 7 H 0.005726 -0.036252 0.359981 0.000067 -0.000156 -0.008819 8 H -0.036252 0.005726 0.000067 0.359981 -0.008819 -0.000156 9 C -0.023987 -0.032058 -0.026124 0.371688 0.006708 -0.000127 10 H -0.001535 0.001410 0.001559 -0.033734 -0.000179 0.000012 11 H -0.001531 0.001409 0.001560 -0.033729 -0.000179 0.000012 12 C -0.032058 -0.023987 0.371688 -0.026124 -0.000127 0.006708 13 H 0.001410 -0.001534 -0.033733 0.001559 0.000012 -0.000179 14 H 0.001409 -0.001531 -0.033730 0.001560 0.000012 -0.000179 7 8 9 10 11 12 1 C 0.005726 -0.036252 -0.023987 -0.001535 -0.001531 -0.032058 2 C -0.036252 0.005726 -0.032058 0.001410 0.001409 -0.023987 3 C 0.359981 0.000067 -0.026124 0.001559 0.001560 0.371688 4 C 0.000067 0.359981 0.371688 -0.033734 -0.033729 -0.026124 5 H -0.000156 -0.008819 0.006708 -0.000179 -0.000179 -0.000127 6 H -0.008819 -0.000156 -0.000127 0.000012 0.000012 0.006708 7 H 0.608617 0.000008 0.004236 -0.000126 -0.000126 -0.054511 8 H 0.000008 0.608617 -0.054511 -0.000514 -0.000517 0.004236 9 C 0.004236 -0.054511 5.051476 0.366624 0.366625 0.340490 10 H -0.000126 -0.000514 0.366624 0.597648 -0.042279 -0.030795 11 H -0.000126 -0.000517 0.366625 -0.042279 0.597646 -0.030794 12 C -0.054511 0.004236 0.340490 -0.030795 -0.030794 5.051476 13 H -0.000514 -0.000126 -0.030795 0.004594 -0.011782 0.366623 14 H -0.000517 -0.000126 -0.030794 -0.011782 0.004592 0.366625 13 14 1 C 0.001410 0.001409 2 C -0.001534 -0.001531 3 C -0.033733 -0.033730 4 C 0.001559 0.001560 5 H 0.000012 0.000012 6 H -0.000179 -0.000179 7 H -0.000514 -0.000517 8 H -0.000126 -0.000126 9 C -0.030795 -0.030794 10 H 0.004594 -0.011782 11 H -0.011782 0.004592 12 C 0.366623 0.366625 13 H 0.597648 -0.042279 14 H -0.042279 0.597646 Mulliken charges: 1 1 C -0.118899 2 C -0.118899 3 C -0.112727 4 C -0.112727 5 H 0.120501 6 H 0.120501 7 H 0.122386 8 H 0.122386 9 C -0.309450 10 H 0.149097 11 H 0.149092 12 C -0.309450 13 H 0.149096 14 H 0.149093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.001602 3 C 0.009659 4 C 0.009659 9 C -0.011261 12 C -0.011261 APT charges: 1 1 C 0.006833 2 C 0.006833 3 C -0.011285 4 C -0.011285 5 H -0.000126 6 H -0.000126 7 H -0.010294 8 H -0.010294 9 C 0.086319 10 H -0.035726 11 H -0.035721 12 C 0.086319 13 H -0.035726 14 H -0.035721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006708 2 C 0.006708 3 C -0.021579 4 C -0.021579 9 C 0.014871 12 C 0.014871 Electronic spatial extent (au): = 519.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6036 YYYY= -307.5753 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0022 ZZZY= 0.0027 XXYY= -106.5959 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0008 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782867015D+02 E-N=-9.739506655340D+02 KE= 2.310633799594D+02 Exact polarizability: 69.978 0.000 70.222 -0.001 -0.001 33.032 Approx polarizability: 105.736 0.000 105.372 -0.001 -0.001 48.424 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -153.9740 -9.2232 -3.6822 -0.0007 -0.0005 -0.0005 Low frequencies --- 1.9032 292.3249 479.2352 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633274 1.0548727 3.8637778 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -153.9731 292.3249 479.2352 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 -0.18 3 6 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 0.14 4 6 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 -0.14 5 1 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 0.56 6 1 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 -0.56 7 1 0.00 0.00 0.15 0.00 0.00 -0.47 0.00 0.00 -0.06 8 1 0.00 0.00 -0.15 0.00 0.00 -0.47 0.00 0.00 0.06 9 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.24 -0.15 0.36 0.24 -0.03 0.22 0.23 0.01 0.12 11 1 -0.24 0.15 0.36 -0.24 0.03 0.22 -0.23 -0.01 0.12 12 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.04 13 1 0.24 0.15 -0.36 -0.24 -0.03 0.22 0.23 -0.01 -0.12 14 1 -0.24 -0.15 -0.36 0.24 0.03 0.22 -0.23 0.01 -0.12 4 5 6 A A A Frequencies -- 524.4577 584.3324 654.1297 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3284 54.7995 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.20 0.00 0.23 -0.04 0.00 0.00 0.00 -0.03 2 6 -0.21 0.20 0.00 0.23 0.04 0.00 0.00 0.00 -0.03 3 6 -0.16 0.05 0.00 -0.01 0.38 0.00 0.00 0.00 -0.04 4 6 0.16 0.05 0.00 -0.01 -0.38 0.00 0.00 0.00 -0.04 5 1 0.30 0.04 0.00 0.07 0.26 0.00 0.00 0.00 0.41 6 1 -0.30 0.04 0.00 0.07 -0.26 0.00 0.00 0.00 0.41 7 1 0.17 0.06 0.00 -0.07 0.38 0.00 0.00 0.00 0.46 8 1 -0.17 0.06 0.00 -0.07 -0.38 0.00 0.00 0.00 0.46 9 6 0.22 -0.23 0.00 -0.21 -0.07 0.00 0.00 0.00 -0.03 10 1 0.24 -0.15 -0.02 -0.09 0.08 0.01 0.19 -0.07 0.13 11 1 0.24 -0.15 0.02 -0.09 0.08 -0.01 -0.19 0.07 0.13 12 6 -0.22 -0.23 0.00 -0.21 0.07 0.00 0.00 0.00 -0.03 13 1 -0.24 -0.15 -0.02 -0.09 -0.08 -0.01 -0.19 -0.07 0.13 14 1 -0.24 -0.15 0.02 -0.09 -0.08 0.01 0.19 0.07 0.13 7 8 9 A A A Frequencies -- 785.4392 830.8499 840.8134 Red. masses -- 1.4792 4.2848 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.11 0.02 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.14 0.11 -0.02 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 0.08 4 6 0.00 0.00 0.02 0.12 0.15 0.00 0.00 0.00 0.08 5 1 0.00 0.00 -0.27 0.16 -0.04 0.00 0.00 0.00 -0.26 6 1 0.00 0.00 0.27 0.16 0.04 0.00 0.00 0.00 -0.26 7 1 0.00 0.00 0.62 0.35 -0.15 0.00 0.00 0.00 -0.14 8 1 0.00 0.00 -0.62 0.35 0.15 0.00 0.00 0.00 -0.14 9 6 0.00 0.00 0.04 -0.24 0.21 0.00 0.00 0.00 -0.09 10 1 -0.11 0.00 -0.03 -0.20 0.22 0.02 0.22 -0.34 0.19 11 1 0.11 0.00 -0.03 -0.20 0.22 -0.02 -0.22 0.34 0.19 12 6 0.00 0.00 -0.04 -0.24 -0.21 0.00 0.00 0.00 -0.09 13 1 -0.11 0.00 0.03 -0.20 -0.22 -0.02 -0.22 -0.34 0.19 14 1 0.11 0.00 0.03 -0.20 -0.22 0.02 0.22 0.34 0.19 10 11 12 A A A Frequencies -- 920.7811 964.8272 972.5547 Red. masses -- 2.2472 2.9146 6.0922 Frc consts -- 1.1226 1.5986 3.3951 IR Inten -- 10.7505 0.7043 4.4378 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.12 0.22 0.00 -0.28 -0.15 0.00 2 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 0.28 -0.15 0.00 3 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 0.02 0.25 0.00 4 6 0.09 0.15 0.00 -0.05 0.11 0.00 -0.02 0.25 0.00 5 1 0.16 -0.25 0.00 0.05 0.37 0.00 -0.31 -0.08 0.00 6 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 0.31 -0.08 0.00 7 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 -0.09 0.24 0.00 8 1 0.24 0.15 0.00 -0.45 0.12 0.00 0.09 0.24 0.00 9 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 0.25 -0.10 0.00 10 1 -0.25 -0.27 0.01 -0.07 -0.14 -0.01 0.19 -0.10 -0.03 11 1 -0.25 -0.27 -0.01 -0.08 -0.14 0.01 0.19 -0.11 0.03 12 6 0.14 -0.05 0.00 -0.03 0.10 0.00 -0.25 -0.10 0.00 13 1 0.25 -0.27 0.01 -0.07 0.14 0.01 -0.19 -0.10 -0.03 14 1 0.25 -0.27 -0.01 -0.08 0.14 -0.01 -0.19 -0.11 0.03 13 14 15 A A A Frequencies -- 982.6457 996.7779 1041.0889 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 2 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.02 3 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 4 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.12 5 1 0.00 0.00 0.52 0.00 0.00 0.57 0.00 0.00 -0.09 6 1 0.00 0.00 0.52 0.00 0.00 -0.57 0.00 0.00 0.09 7 1 0.00 0.00 -0.46 0.00 0.00 0.40 0.00 0.00 0.25 8 1 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 9 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 10 1 -0.02 -0.03 0.01 -0.07 0.00 -0.02 0.40 -0.10 0.14 11 1 0.02 0.03 0.01 0.07 0.00 -0.02 -0.40 0.10 0.14 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 13 1 0.02 -0.03 0.01 -0.07 0.00 0.02 0.40 0.10 -0.14 14 1 -0.02 0.03 0.01 0.07 0.00 0.02 -0.40 -0.10 -0.14 16 17 18 A A A Frequencies -- 1096.3638 1205.5636 1221.3277 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3924 0.8716 0.9596 IR Inten -- 2.1155 0.5564 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 2 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 3 6 -0.06 0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 4 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 5 1 -0.20 0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 6 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 7 1 -0.12 0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 8 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 9 6 0.07 0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 10 1 0.16 0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 11 1 0.16 0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 12 6 0.07 -0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 0.16 -0.29 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 14 1 0.16 -0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1240.1098 1301.4890 1368.7034 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0044 1.0784 1.8112 IR Inten -- 2.3408 0.0000 0.0248 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 -0.04 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 -0.04 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 0.04 0.00 5 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 0.18 0.00 6 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 -0.18 0.00 7 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 -0.04 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.15 0.04 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 -0.13 0.00 10 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 0.28 0.35 0.02 11 1 0.31 0.38 0.00 -0.19 -0.46 -0.02 0.28 0.35 -0.02 12 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 0.13 0.00 13 1 0.31 -0.38 0.00 0.19 -0.46 0.02 0.28 -0.35 -0.02 14 1 -0.31 0.38 0.00 -0.19 0.46 0.02 0.28 -0.35 0.02 22 23 24 A A A Frequencies -- 1377.9627 1416.8721 1462.7632 Red. masses -- 1.3116 1.5856 1.6536 Frc consts -- 1.4673 1.8754 2.0847 IR Inten -- 1.1758 0.9145 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 0.14 0.00 2 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 -0.14 0.00 3 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.09 0.04 0.00 4 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.09 -0.04 0.00 5 1 -0.14 0.26 0.00 0.24 -0.41 0.00 0.27 -0.35 0.00 6 1 0.14 0.26 0.00 -0.24 -0.41 0.00 0.27 0.35 0.00 7 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 0.50 0.04 0.00 8 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 0.50 -0.04 0.00 9 6 0.06 0.08 0.00 0.10 0.05 0.00 0.01 -0.01 0.00 10 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 0.10 0.05 0.02 11 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 0.10 0.05 -0.02 12 6 -0.06 0.08 0.00 -0.10 0.05 0.00 0.01 0.01 0.00 13 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 0.10 -0.05 -0.02 14 1 0.21 -0.31 0.01 0.16 -0.21 0.05 0.10 -0.05 0.02 25 26 27 A A A Frequencies -- 1503.6613 1526.5746 1687.7427 Red. masses -- 1.0786 1.0980 6.7147 Frc consts -- 1.4369 1.5076 11.2691 IR Inten -- 0.4698 4.2474 4.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.24 0.26 0.00 2 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 3 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 4 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 0.00 5 1 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.06 -0.15 0.00 6 1 -0.02 -0.05 0.00 0.01 0.01 0.00 -0.06 0.15 0.00 7 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 0.18 0.00 8 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 9 6 -0.03 0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 10 1 0.30 -0.24 0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 11 1 0.30 -0.24 -0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 12 6 0.03 0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 13 1 -0.30 -0.24 0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 14 1 -0.30 -0.24 -0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7291 3011.9200 3023.1784 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8071 5.6685 5.9413 IR Inten -- 1.1682 30.9189 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 -0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 10 1 -0.12 0.01 -0.06 -0.24 0.16 0.41 -0.26 0.17 0.39 11 1 -0.12 0.01 0.06 -0.24 0.16 -0.41 0.26 -0.17 0.39 12 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 13 1 0.12 0.01 -0.06 0.24 0.16 0.41 -0.26 -0.17 -0.39 14 1 0.12 0.01 0.06 0.24 0.16 -0.41 0.26 0.17 -0.39 31 32 33 A A A Frequencies -- 3027.7229 3049.7301 3161.2434 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7292 6.0370 6.3813 IR Inten -- 52.6100 52.9445 6.1162 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 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 7 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 8 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 9 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 10 1 0.24 -0.16 -0.40 0.26 -0.16 -0.39 -0.01 0.00 0.01 11 1 0.24 -0.16 0.41 -0.26 0.16 -0.39 -0.01 0.00 -0.01 12 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 13 1 0.24 0.16 0.40 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 0.24 0.16 -0.41 0.26 0.16 -0.39 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3165.5163 3183.0308 3195.6110 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2737 58.7211 27.9337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 2 6 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 3 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 5 1 0.26 0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 6 1 0.26 -0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 7 1 -0.01 0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 8 1 -0.01 -0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 11 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.56555 364.18095 702.96083 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00001 Z -0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95562 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.1 (Joules/Mol) 76.96968 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.59 689.51 754.58 840.72 941.15 (Kelvin) 1130.07 1195.41 1209.74 1324.80 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.54 1757.22 1784.24 1872.55 1969.26 1982.58 2038.56 2104.59 2163.43 2196.40 2428.28 2508.83 4333.48 4349.67 4356.21 4387.88 4548.32 4554.47 4579.67 4597.77 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127255 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236405D-43 -43.626343 -100.453368 Total V=0 0.620520D+13 12.792756 29.456408 Vib (Bot) 0.771959D-56 -56.112406 -129.203589 Vib (Bot) 1 0.653349D+00 -0.184855 -0.425644 Vib (Bot) 2 0.349215D+00 -0.456907 -1.052066 Vib (Bot) 3 0.306513D+00 -0.513551 -1.182495 Vib (Bot) 4 0.259648D+00 -0.585616 -1.348430 Vib (V=0) 0.202625D+01 0.306693 0.706187 Vib (V=0) 1 0.132272D+01 0.121467 0.279689 Vib (V=0) 2 0.110988D+01 0.045275 0.104250 Vib (V=0) 3 0.108647D+01 0.036019 0.082936 Vib (V=0) 4 0.106340D+01 0.026696 0.061469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094252 -0.000171201 0.000000390 2 6 0.000094257 0.000171212 -0.000000637 3 6 -0.000134289 0.000003715 0.000000430 4 6 -0.000134250 -0.000003712 -0.000000479 5 1 -0.000021583 0.000034035 -0.000000178 6 1 -0.000021580 -0.000034036 0.000000122 7 1 0.000002514 -0.000012094 0.000000577 8 1 0.000002511 0.000012093 -0.000000211 9 6 0.000106719 0.000136592 0.000000337 10 1 -0.000023449 0.000010443 0.000003895 11 1 -0.000024201 0.000010357 -0.000002957 12 6 0.000106751 -0.000136607 0.000000035 13 1 -0.000023359 -0.000010296 -0.000004090 14 1 -0.000024294 -0.000010501 0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171212 RMS 0.000065263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115164 RMS 0.000028340 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26939 0.29184 Eigenvalues --- 0.31796 0.32277 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58807 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D29 D32 D30 D33 D26 1 -0.26685 -0.26684 -0.26684 -0.26684 -0.26418 D28 D31 D27 D25 D13 1 -0.26418 -0.26418 -0.26418 -0.26152 0.18979 Angle between quadratic step and forces= 46.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018357 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R2 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R4 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R6 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R7 2.85531 -0.00007 0.00000 -0.00034 -0.00034 2.85497 R8 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R9 2.85531 -0.00007 0.00000 -0.00034 -0.00034 2.85497 R10 2.07754 0.00002 0.00000 0.00007 0.00007 2.07761 R11 2.07753 0.00002 0.00000 0.00006 0.00006 2.07760 R12 2.94891 0.00012 0.00000 0.00052 0.00052 2.94943 R13 2.07754 0.00002 0.00000 0.00007 0.00007 2.07761 R14 2.07753 0.00002 0.00000 0.00006 0.00006 2.07760 A1 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A2 2.06491 0.00004 0.00000 0.00043 0.00043 2.06533 A3 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A4 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A5 2.06491 0.00004 0.00000 0.00043 0.00043 2.06533 A6 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A7 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A8 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A9 2.03317 0.00000 0.00000 0.00005 0.00005 2.03322 A10 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A11 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A12 2.03317 0.00000 0.00000 0.00005 0.00005 2.03322 A13 1.89018 0.00001 0.00000 0.00019 0.00019 1.89036 A14 1.89019 0.00001 0.00000 0.00019 0.00019 1.89038 A15 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A16 1.82561 -0.00001 0.00000 -0.00020 -0.00020 1.82541 A17 1.91625 0.00000 0.00000 -0.00004 -0.00004 1.91621 A18 1.91624 0.00000 0.00000 -0.00006 -0.00006 1.91618 A19 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A20 1.89018 0.00001 0.00000 0.00018 0.00018 1.89036 A21 1.89019 0.00001 0.00000 0.00019 0.00020 1.89038 A22 1.91625 0.00000 0.00000 -0.00005 -0.00005 1.91621 A23 1.91624 0.00000 0.00000 -0.00006 -0.00006 1.91618 A24 1.82561 -0.00001 0.00000 -0.00020 -0.00020 1.82541 D1 0.00008 0.00000 0.00000 0.00008 0.00008 0.00016 D2 -3.14154 0.00000 0.00000 0.00008 0.00008 -3.14146 D3 -3.14152 0.00000 0.00000 0.00006 0.00006 -3.14146 D4 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 D5 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 D6 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D8 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D9 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D10 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D11 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14154 D13 -0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00036 D14 2.15625 0.00000 0.00000 -0.00017 -0.00017 2.15608 D15 -2.15658 0.00000 0.00000 -0.00021 -0.00021 -2.15680 D16 3.14146 0.00000 0.00000 -0.00016 -0.00016 3.14130 D17 -0.98530 0.00000 0.00000 -0.00013 -0.00013 -0.98544 D18 0.98505 0.00000 0.00000 -0.00018 -0.00018 0.98487 D19 2.15622 0.00000 0.00000 -0.00014 -0.00014 2.15608 D20 -2.15661 0.00000 0.00000 -0.00019 -0.00019 -2.15680 D21 -0.00019 0.00000 0.00000 -0.00017 -0.00017 -0.00036 D22 -0.98533 0.00000 0.00000 -0.00011 -0.00011 -0.98544 D23 0.98502 0.00000 0.00000 -0.00015 -0.00015 0.98487 D24 3.14144 0.00000 0.00000 -0.00014 -0.00014 3.14130 D25 0.00025 0.00000 0.00000 0.00025 0.00025 0.00050 D26 -2.14240 0.00000 0.00000 0.00011 0.00011 -2.14229 D27 2.14290 0.00001 0.00000 0.00041 0.00041 2.14330 D28 -2.14239 0.00000 0.00000 0.00010 0.00010 -2.14229 D29 1.99815 -0.00001 0.00000 -0.00004 -0.00004 1.99811 D30 0.00026 0.00000 0.00000 0.00025 0.00025 0.00051 D31 2.14291 0.00001 0.00000 0.00040 0.00040 2.14330 D32 0.00026 0.00000 0.00000 0.00025 0.00025 0.00051 D33 -1.99763 0.00001 0.00000 0.00055 0.00055 -1.99708 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.415661D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R7 R(3,12) 1.511 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,9) 1.511 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.3104 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3397 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.3104 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.3499 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.3309 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.1769 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.4922 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.3309 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.1769 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4922 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.2991 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.3001 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.4834 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7929 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7925 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4834 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2993 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2999 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.7931 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7923 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0044 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9968 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.996 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.9992 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0015 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0004 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9981 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9981 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0004 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0008 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -179.9985 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -0.0098 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 123.5441 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -123.5631 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 179.9924 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -56.4537 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 56.4391 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 123.5425 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -123.5647 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.0109 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -56.4552 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 56.4376 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9914 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0143 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.7503 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.779 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.7499 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 114.4855 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.0148 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.7794 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.0148 -DE/DX = 0.0 ! ! 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FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 08:47:26 2017.