Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5560. 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 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\c yclohexadiene_OP_631.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 1.28347 0.73086 -0.00005 C 0.13358 1.42106 -0.00006 C -1.21763 0.77142 0.00015 C -1.21763 -0.77143 -0.00014 C 0.13359 -1.42106 0.00002 C 1.28348 -0.73085 0.00008 H 2.25343 1.22338 -0.00017 H 0.1166 2.50972 -0.00019 H -1.78306 1.13556 0.88429 H -1.78348 -1.13589 0.88358 H 0.11662 -2.50972 0.00006 H 2.25344 -1.22336 0.0002 H -1.78356 1.13589 -0.88352 H -1.78311 -1.13559 -0.88423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 estimate D2E/DX2 ! ! R2 R(1,6) 1.4617 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.4993 estimate D2E/DX2 ! ! R5 R(2,8) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.5428 estimate D2E/DX2 ! ! R7 R(3,9) 1.1109 estimate D2E/DX2 ! ! R8 R(3,13) 1.1108 estimate D2E/DX2 ! ! R9 R(4,5) 1.4993 estimate D2E/DX2 ! ! R10 R(4,10) 1.1109 estimate D2E/DX2 ! ! R11 R(4,14) 1.1109 estimate D2E/DX2 ! ! R12 R(5,6) 1.3411 estimate D2E/DX2 ! ! R13 R(5,11) 1.0888 estimate D2E/DX2 ! ! R14 R(6,12) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9736 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.1065 estimate D2E/DX2 ! ! A3 A(6,1,7) 116.9199 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3491 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.8669 estimate D2E/DX2 ! ! A6 A(3,2,8) 114.784 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.6773 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.4701 estimate D2E/DX2 ! ! A9 A(2,3,13) 108.473 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.1446 estimate D2E/DX2 ! ! A11 A(4,3,13) 109.1449 estimate D2E/DX2 ! ! A12 A(9,3,13) 105.4426 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.6773 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.144 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.1455 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.4719 estimate D2E/DX2 ! ! A17 A(5,4,14) 108.4711 estimate D2E/DX2 ! ! A18 A(10,4,14) 105.4428 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.3491 estimate D2E/DX2 ! ! A20 A(4,5,11) 114.784 estimate D2E/DX2 ! ! A21 A(6,5,11) 121.867 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.9736 estimate D2E/DX2 ! ! A23 A(1,6,12) 116.9199 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.1065 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0043 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.998 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9971 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0086 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9928 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9901 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0218 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 122.9508 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -122.997 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 179.9803 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.0471 estimate D2E/DX2 ! ! D14 D(8,2,3,13) 57.0051 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0263 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.6442 estimate D2E/DX2 ! ! D17 D(2,3,4,14) -122.5917 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.5897 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0282 estimate D2E/DX2 ! ! D20 D(9,3,4,14) 114.7923 estimate D2E/DX2 ! ! D21 D(13,3,4,5) 122.6464 estimate D2E/DX2 ! ! D22 D(13,3,4,10) -114.7357 estimate D2E/DX2 ! ! D23 D(13,3,4,14) 0.0284 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -0.0161 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 179.9857 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.9893 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.0125 estimate D2E/DX2 ! ! D28 D(14,4,5,6) 122.9583 estimate D2E/DX2 ! ! D29 D(14,4,5,11) -57.0398 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0017 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9997 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9964 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.0022 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 1.283471 0.730861 -0.000054 2 6 0 0.133577 1.421059 -0.000063 3 6 0 -1.217634 0.771416 0.000152 4 6 0 -1.217627 -0.771427 -0.000139 5 6 0 0.133591 -1.421058 0.000022 6 6 0 1.283478 -0.730850 0.000078 7 1 0 2.253427 1.223378 -0.000166 8 1 0 0.116597 2.509723 -0.000193 9 1 0 -1.783060 1.135557 0.884291 10 1 0 -1.783484 -1.135893 0.883584 11 1 0 0.116620 -2.509722 0.000060 12 1 0 2.253438 -1.223357 0.000200 13 1 0 -1.783558 1.135892 -0.883519 14 1 0 -1.783110 -1.135587 -0.884228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341130 0.000000 3 C 2.501434 1.499269 0.000000 4 C 2.917595 2.575412 1.542843 0.000000 5 C 2.439873 2.842117 2.575413 1.499270 0.000000 6 C 1.461711 2.439874 2.917596 2.501434 1.341129 7 H 1.087836 2.129047 3.500362 4.003431 3.389210 8 H 2.127427 1.088796 2.191320 3.542047 3.930818 9 H 3.217057 2.130045 1.110859 2.176814 3.315383 10 H 3.697540 3.315714 2.176802 1.110854 2.130065 11 H 3.444259 3.930818 3.542047 2.191320 1.088796 12 H 2.181698 3.389210 4.003431 3.500362 2.129046 13 H 3.217332 2.130075 1.110850 2.176810 3.315735 14 H 3.697203 3.315400 2.176821 1.110854 2.130055 6 7 8 9 10 6 C 0.000000 7 H 2.181698 0.000000 8 H 3.444260 2.494138 0.000000 9 H 3.697156 4.133183 2.505861 0.000000 10 H 3.217281 4.758553 4.204983 2.271450 0.000000 11 H 2.127426 4.301393 5.019445 4.204606 2.505677 12 H 1.087835 2.446735 4.301392 4.758089 4.133371 13 H 3.697591 4.133426 2.505647 1.767810 2.878135 14 H 3.217106 4.758142 4.204603 2.878499 1.767812 11 12 13 14 11 H 0.000000 12 H 2.494138 0.000000 13 H 4.204984 4.758608 0.000000 14 H 2.505830 4.133236 2.271479 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 1.283467 0.730868 -0.000054 2 6 0 0.133569 1.421060 -0.000063 3 6 0 -1.217639 0.771409 0.000152 4 6 0 -1.217623 -0.771434 -0.000139 5 6 0 0.133599 -1.421057 0.000022 6 6 0 1.283482 -0.730843 0.000078 7 1 0 2.253420 1.223391 -0.000166 8 1 0 0.116582 2.509724 -0.000193 9 1 0 -1.783067 1.135547 0.884291 10 1 0 -1.783478 -1.135903 0.883584 11 1 0 0.116634 -2.509721 0.000060 12 1 0 2.253445 -1.223344 0.000200 13 1 0 -1.783565 1.135882 -0.883519 14 1 0 -1.783104 -1.135597 -0.884228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725708 4.9688809 2.5911643 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 217.7498454270 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= 9.71D-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=17066812. 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) = -233.414657081 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 -10.18707 -10.18023 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82844 -0.73704 -0.73613 -0.61347 Alpha occ. eigenvalues -- -0.58558 -0.49862 -0.46650 -0.45171 -0.42142 Alpha occ. eigenvalues -- -0.40736 -0.38162 -0.36039 -0.32744 -0.31553 Alpha occ. eigenvalues -- -0.30257 -0.19967 Alpha virt. eigenvalues -- -0.01669 0.08819 0.10741 0.12555 0.12813 Alpha virt. eigenvalues -- 0.14599 0.16955 0.17169 0.19619 0.22989 Alpha virt. eigenvalues -- 0.23849 0.25390 0.27466 0.34753 0.45800 Alpha virt. eigenvalues -- 0.48642 0.52135 0.54066 0.54145 0.58377 Alpha virt. eigenvalues -- 0.59354 0.61486 0.63672 0.63736 0.64446 Alpha virt. eigenvalues -- 0.66772 0.68824 0.70439 0.70966 0.77006 Alpha virt. eigenvalues -- 0.83912 0.85191 0.85842 0.87685 0.87864 Alpha virt. eigenvalues -- 0.91424 0.91930 0.93723 0.93935 0.94541 Alpha virt. eigenvalues -- 0.97264 1.06361 1.12697 1.18851 1.20895 Alpha virt. eigenvalues -- 1.27107 1.33522 1.46673 1.48198 1.50693 Alpha virt. eigenvalues -- 1.51575 1.69779 1.71489 1.83408 1.84280 Alpha virt. eigenvalues -- 1.89257 1.89698 1.90810 1.99826 2.01010 Alpha virt. eigenvalues -- 2.02173 2.12405 2.16227 2.19623 2.21939 Alpha virt. eigenvalues -- 2.23207 2.33595 2.35589 2.43107 2.49063 Alpha virt. eigenvalues -- 2.55456 2.59688 2.64351 2.66749 2.69600 Alpha virt. eigenvalues -- 2.73221 2.98699 3.23303 4.08401 4.16656 Alpha virt. eigenvalues -- 4.17498 4.34742 4.40405 4.67654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828310 0.676776 -0.022861 -0.032934 -0.030280 0.418331 2 C 0.676776 4.898670 0.372993 -0.028190 -0.030856 -0.030280 3 C -0.022861 0.372993 5.057048 0.338838 -0.028190 -0.032934 4 C -0.032934 -0.028190 0.338838 5.057048 0.372993 -0.022861 5 C -0.030280 -0.030856 -0.028190 0.372993 4.898671 0.676776 6 C 0.418331 -0.030280 -0.032934 -0.022861 0.676776 4.828309 7 H 0.362359 -0.050672 0.006558 -0.000128 0.006531 -0.049926 8 H -0.036452 0.360696 -0.056661 0.004691 0.000072 0.005686 9 H -0.001670 -0.034333 0.366054 -0.032461 0.001828 0.001465 10 H 0.001463 0.001831 -0.032458 0.366059 -0.034324 -0.001662 11 H 0.005686 0.000072 0.004691 -0.056661 0.360696 -0.036452 12 H -0.049926 0.006531 -0.000128 0.006558 -0.050672 0.362359 13 H -0.001661 -0.034322 0.366056 -0.032457 0.001831 0.001463 14 H 0.001465 0.001828 -0.032460 0.366052 -0.034331 -0.001668 7 8 9 10 11 12 1 C 0.362359 -0.036452 -0.001670 0.001463 0.005686 -0.049926 2 C -0.050672 0.360696 -0.034333 0.001831 0.000072 0.006531 3 C 0.006558 -0.056661 0.366054 -0.032458 0.004691 -0.000128 4 C -0.000128 0.004691 -0.032461 0.366059 -0.056661 0.006558 5 C 0.006531 0.000072 0.001828 -0.034324 0.360696 -0.050672 6 C -0.049926 0.005686 0.001465 -0.001662 -0.036452 0.362359 7 H 0.619386 -0.008054 -0.000172 0.000013 -0.000159 -0.006467 8 H -0.008054 0.609765 -0.000770 -0.000147 0.000009 -0.000159 9 H -0.000172 -0.000770 0.602115 -0.013137 -0.000147 0.000013 10 H 0.000013 -0.000147 -0.013137 0.602106 -0.000775 -0.000172 11 H -0.000159 0.000009 -0.000147 -0.000775 0.609765 -0.008054 12 H -0.006467 -0.000159 0.000013 -0.000172 -0.008054 0.619386 13 H -0.000172 -0.000776 -0.040013 0.004839 -0.000147 0.000013 14 H 0.000013 -0.000147 0.004843 -0.040013 -0.000771 -0.000172 13 14 1 C -0.001661 0.001465 2 C -0.034322 0.001828 3 C 0.366056 -0.032460 4 C -0.032457 0.366052 5 C 0.001831 -0.034331 6 C 0.001463 -0.001668 7 H -0.000172 0.000013 8 H -0.000776 -0.000147 9 H -0.040013 0.004843 10 H 0.004839 -0.040013 11 H -0.000147 -0.000771 12 H 0.000013 -0.000172 13 H 0.602105 -0.013136 14 H -0.013136 0.602114 Mulliken charges: 1 1 C -0.118607 2 C -0.110743 3 C -0.306548 4 C -0.306548 5 C -0.110744 6 C -0.118606 7 H 0.120892 8 H 0.122246 9 H 0.146384 10 H 0.146378 11 H 0.122246 12 H 0.120892 13 H 0.146376 14 H 0.146383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002285 2 C 0.011502 3 C -0.013788 4 C -0.013787 5 C 0.011502 6 C 0.002286 Electronic spatial extent (au): = 516.7261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5308 Y= 0.0000 Z= 0.0000 Tot= 0.5308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1386 YY= -34.7871 ZZ= -38.4826 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6642 YY= 1.0157 ZZ= -2.6798 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8814 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.3521 XXY= 0.0001 XXZ= 0.0000 XZZ= -3.8253 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5396 YYYY= -304.8722 ZZZZ= -53.5355 XXXY= 0.0000 XXXZ= 0.0006 YYYX= -0.0001 YYYZ= -0.0032 ZZZX= -0.0002 ZZZY= 0.0016 XXYY= -106.9354 XXZZ= -64.0789 YYZZ= -66.4535 XXYZ= -0.0030 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.177498454270D+02 E-N=-9.752980646009D+02 KE= 2.310809113809D+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 -0.001168276 0.002775545 -0.000001221 2 6 0.004452217 0.005009944 -0.000005132 3 6 -0.010829397 0.005992125 0.000009592 4 6 -0.010828504 -0.005992168 -0.000004770 5 6 0.004451011 -0.005010085 0.000004462 6 6 -0.001168099 -0.002774691 0.000001102 7 1 -0.001830501 0.002983784 -0.000000022 8 1 0.003645441 0.000222676 0.000001267 9 1 0.002864019 0.000018767 -0.006733999 10 1 0.002866219 -0.000016223 -0.006735049 11 1 0.003645482 -0.000222753 0.000000933 12 1 -0.001829907 -0.002984130 -0.000001218 13 1 0.002866490 0.000016104 0.006732463 14 1 0.002863804 -0.000018895 0.006731593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010829397 RMS 0.004022794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011016183 RMS 0.002915451 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 --- 0.00446 0.01281 0.01469 0.01680 0.02035 Eigenvalues --- 0.02043 0.02381 0.03475 0.03524 0.05370 Eigenvalues --- 0.05658 0.09923 0.09932 0.10070 0.12548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21967 Eigenvalues --- 0.21994 0.22000 0.27844 0.31401 0.32202 Eigenvalues --- 0.32509 0.32510 0.32510 0.32510 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35976 0.54240 Eigenvalues --- 0.55989 RFO step: Lambda=-2.47437283D-03 EMin= 4.45640528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01985934 RMS(Int)= 0.00018774 Iteration 2 RMS(Cart)= 0.00018123 RMS(Int)= 0.00003046 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53437 -0.00245 0.00000 -0.00426 -0.00426 2.53011 R2 2.76223 0.00600 0.00000 0.01627 0.01627 2.77851 R3 2.05571 -0.00028 0.00000 -0.00080 -0.00080 2.05492 R4 2.83321 0.00676 0.00000 0.02064 0.02064 2.85385 R5 2.05753 0.00017 0.00000 0.00047 0.00047 2.05800 R6 2.91555 0.01102 0.00000 0.03857 0.03857 2.95412 R7 2.09922 -0.00681 0.00000 -0.02079 -0.02079 2.07843 R8 2.09920 -0.00681 0.00000 -0.02079 -0.02079 2.07841 R9 2.83321 0.00676 0.00000 0.02064 0.02064 2.85385 R10 2.09921 -0.00681 0.00000 -0.02080 -0.02080 2.07841 R11 2.09921 -0.00681 0.00000 -0.02079 -0.02079 2.07842 R12 2.53437 -0.00244 0.00000 -0.00426 -0.00426 2.53011 R13 2.05753 0.00017 0.00000 0.00047 0.00047 2.05800 R14 2.05571 -0.00028 0.00000 -0.00079 -0.00079 2.05492 A1 2.11139 0.00200 0.00000 0.00794 0.00795 2.11934 A2 2.13116 -0.00458 0.00000 -0.02604 -0.02605 2.10511 A3 2.04064 0.00259 0.00000 0.01810 0.01810 2.05874 A4 2.15285 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A5 2.12698 -0.00322 0.00000 -0.02012 -0.02012 2.10686 A6 2.00336 0.00429 0.00000 0.02609 0.02609 2.02945 A7 2.01895 -0.00092 0.00000 -0.00197 -0.00197 2.01698 A8 1.89316 -0.00058 0.00000 -0.00573 -0.00576 1.88740 A9 1.89321 -0.00058 0.00000 -0.00575 -0.00578 1.88743 A10 1.90493 0.00180 0.00000 0.01613 0.01612 1.92105 A11 1.90494 0.00180 0.00000 0.01611 0.01610 1.92104 A12 1.84032 -0.00163 0.00000 -0.02105 -0.02120 1.81912 A13 2.01895 -0.00092 0.00000 -0.00197 -0.00197 2.01698 A14 1.90492 0.00180 0.00000 0.01612 0.01611 1.92103 A15 1.90495 0.00180 0.00000 0.01612 0.01612 1.92106 A16 1.89319 -0.00058 0.00000 -0.00574 -0.00577 1.88742 A17 1.89318 -0.00058 0.00000 -0.00574 -0.00577 1.88741 A18 1.84032 -0.00163 0.00000 -0.02105 -0.02120 1.81913 A19 2.15285 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A20 2.00336 0.00429 0.00000 0.02609 0.02609 2.02945 A21 2.12698 -0.00322 0.00000 -0.02012 -0.02012 2.10686 A22 2.11139 0.00200 0.00000 0.00794 0.00795 2.11934 A23 2.04064 0.00259 0.00000 0.01810 0.01810 2.05874 A24 2.13116 -0.00458 0.00000 -0.02604 -0.02605 2.10511 D1 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D2 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14156 D3 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14152 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 0.00015 0.00000 0.00000 0.00004 0.00004 0.00019 D6 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14145 D7 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D8 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D9 -0.00038 0.00000 0.00000 -0.00007 -0.00007 -0.00045 D10 2.14590 0.00125 0.00000 0.01525 0.01520 2.16110 D11 -2.14670 -0.00125 0.00000 -0.01536 -0.01531 -2.16201 D12 3.14125 0.00000 0.00000 -0.00002 -0.00002 3.14123 D13 -0.99566 0.00125 0.00000 0.01530 0.01526 -0.98040 D14 0.99493 -0.00125 0.00000 -0.01531 -0.01526 0.97967 D15 0.00046 0.00000 0.00000 0.00013 0.00013 0.00059 D16 2.14055 0.00000 0.00000 0.00391 0.00389 2.14444 D17 -2.13963 0.00001 0.00000 -0.00365 -0.00363 -2.14326 D18 -2.13959 0.00001 0.00000 -0.00366 -0.00364 -2.14324 D19 0.00049 0.00000 0.00000 0.00012 0.00012 0.00061 D20 2.00350 0.00001 0.00000 -0.00744 -0.00741 1.99609 D21 2.14058 0.00000 0.00000 0.00389 0.00388 2.14446 D22 -2.00252 -0.00001 0.00000 0.00767 0.00764 -1.99488 D23 0.00050 0.00000 0.00000 0.00011 0.00011 0.00061 D24 -0.00028 0.00000 0.00000 -0.00012 -0.00012 -0.00040 D25 3.14134 0.00000 0.00000 -0.00006 -0.00006 3.14128 D26 -2.14657 -0.00126 0.00000 -0.01542 -0.01537 -2.16194 D27 0.99506 -0.00125 0.00000 -0.01537 -0.01532 0.97974 D28 2.14603 0.00125 0.00000 0.01519 0.01514 2.16117 D29 -0.99553 0.00125 0.00000 0.01525 0.01520 -0.98033 D30 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D31 3.14159 0.00000 0.00000 0.00006 0.00006 -3.14154 D32 3.14153 0.00000 0.00000 -0.00003 -0.00002 3.14150 D33 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.011016 0.000450 NO RMS Force 0.002915 0.000300 NO Maximum Displacement 0.062090 0.001800 NO RMS Displacement 0.019827 0.001200 NO Predicted change in Energy=-1.252161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278326 0.735167 -0.000094 2 6 0 0.135877 1.433307 -0.000090 3 6 0 -1.226467 0.781621 0.000185 4 6 0 -1.226460 -0.781632 -0.000168 5 6 0 0.135890 -1.433306 0.000070 6 6 0 1.278333 -0.735155 0.000101 7 1 0 2.238837 1.244961 -0.000226 8 1 0 0.149453 2.522268 -0.000203 9 1 0 -1.786318 1.158826 0.868496 10 1 0 -1.786836 -1.159208 0.867634 11 1 0 0.149476 -2.522267 0.000134 12 1 0 2.238849 -1.244940 0.000222 13 1 0 -1.786887 1.159201 -0.867586 14 1 0 -1.786347 -1.158852 -0.868449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338876 0.000000 3 C 2.505224 1.510191 0.000000 4 C 2.928248 2.600369 1.563253 0.000000 5 C 2.451007 2.866613 2.600369 1.510191 0.000000 6 C 1.470323 2.451007 2.928248 2.505224 1.338877 7 H 1.087415 2.111378 3.496143 4.014395 3.405217 8 H 2.113784 1.089046 2.218786 3.578952 3.955597 9 H 3.213407 2.127114 1.099855 2.198499 3.341885 10 H 3.706323 3.342291 2.198476 1.099848 2.127128 11 H 3.447489 3.955597 3.578951 2.218786 1.089046 12 H 2.200779 3.405217 4.014395 3.496144 2.111378 13 H 3.213702 2.127136 1.099848 2.198483 3.342304 14 H 3.705884 3.341898 2.198505 1.099854 2.127122 6 7 8 9 10 6 C 0.000000 7 H 2.200779 0.000000 8 H 3.447489 2.448885 0.000000 9 H 3.705856 4.118735 2.522068 0.000000 10 H 3.213674 4.768570 4.249191 2.318034 0.000000 11 H 2.113785 4.307834 5.044535 4.248741 2.521863 12 H 1.087415 2.489901 4.307834 4.768015 4.118968 13 H 3.706352 4.118996 2.521849 1.736082 2.895861 14 H 3.213435 4.768043 4.248743 2.896309 1.736083 11 12 13 14 11 H 0.000000 12 H 2.448886 0.000000 13 H 4.249194 4.768600 0.000000 14 H 2.522053 4.118763 2.318053 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 1.280984 0.735162 -0.000095 2 6 0 0.138537 1.433307 -0.000091 3 6 0 -1.223810 0.781626 0.000184 4 6 0 -1.223809 -0.781627 -0.000169 5 6 0 0.138538 -1.433307 0.000069 6 6 0 1.280984 -0.735161 0.000100 7 1 0 2.241496 1.244952 -0.000227 8 1 0 0.152118 2.522268 -0.000204 9 1 0 -1.783659 1.158834 0.868495 10 1 0 -1.784187 -1.159201 0.867633 11 1 0 0.152119 -2.522268 0.000133 12 1 0 2.241498 -1.244950 0.000221 13 1 0 -1.784229 1.159209 -0.867587 14 1 0 -1.783698 -1.158844 -0.868450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870285 4.9663427 2.5650584 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 217.0020951296 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 0.000005 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=17066812. 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) = -233.415831232 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 0.000881098 -0.002071717 0.000001571 2 6 -0.000562360 -0.000272035 -0.000001457 3 6 -0.000909435 -0.000268346 0.000001745 4 6 -0.000909089 0.000268386 -0.000000325 5 6 -0.000562500 0.000272064 0.000000877 6 6 0.000881062 0.002071725 -0.000002168 7 1 -0.000131769 0.000484168 -0.000000382 8 1 0.000575173 -0.000271835 -0.000000480 9 1 0.000074913 -0.000835765 0.000217869 10 1 0.000071940 0.000835211 0.000216579 11 1 0.000575240 0.000271848 0.000001587 12 1 -0.000131794 -0.000484198 0.000000227 13 1 0.000072364 -0.000835405 -0.000217170 14 1 0.000075156 0.000835899 -0.000218474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071725 RMS 0.000636801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002202866 RMS 0.000500572 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= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.4024D-01 Trust test= 9.38D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01284 0.01450 0.01655 0.02017 Eigenvalues --- 0.02034 0.02365 0.03430 0.03487 0.05293 Eigenvalues --- 0.05670 0.09994 0.10120 0.10662 0.12561 Eigenvalues --- 0.14605 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22153 0.29369 0.30902 0.31414 Eigenvalues --- 0.32509 0.32510 0.32510 0.32573 0.34952 Eigenvalues --- 0.34963 0.35064 0.35068 0.37557 0.54298 Eigenvalues --- 0.56207 RFO step: Lambda=-8.15223281D-05 EMin= 4.44386025D-03 Quartic linear search produced a step of -0.04536. Iteration 1 RMS(Cart)= 0.00402926 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R2 2.77851 -0.00187 -0.00074 -0.00374 -0.00448 2.77403 R3 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 R4 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R5 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 R6 2.95412 -0.00220 -0.00175 -0.00420 -0.00595 2.94817 R7 2.07843 -0.00015 0.00094 -0.00208 -0.00114 2.07729 R8 2.07841 -0.00015 0.00094 -0.00208 -0.00113 2.07728 R9 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R10 2.07841 -0.00015 0.00094 -0.00208 -0.00113 2.07728 R11 2.07842 -0.00015 0.00094 -0.00208 -0.00113 2.07729 R12 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R13 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 R14 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 A1 2.11934 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A2 2.10511 -0.00031 0.00118 -0.00416 -0.00297 2.10214 A3 2.05874 0.00069 -0.00082 0.00530 0.00448 2.06322 A4 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A5 2.10686 -0.00091 0.00091 -0.00661 -0.00570 2.10117 A6 2.02945 0.00028 -0.00118 0.00411 0.00293 2.03238 A7 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A8 1.88740 0.00048 0.00026 0.00314 0.00340 1.89079 A9 1.88743 0.00048 0.00026 0.00314 0.00340 1.89083 A10 1.92105 -0.00050 -0.00073 -0.00397 -0.00470 1.91635 A11 1.92104 -0.00050 -0.00073 -0.00398 -0.00471 1.91633 A12 1.81912 0.00038 0.00096 0.00375 0.00469 1.82382 A13 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A14 1.92103 -0.00050 -0.00073 -0.00398 -0.00471 1.91632 A15 1.92106 -0.00050 -0.00073 -0.00397 -0.00470 1.91636 A16 1.88742 0.00048 0.00026 0.00315 0.00341 1.89083 A17 1.88741 0.00048 0.00026 0.00313 0.00339 1.89080 A18 1.81913 0.00038 0.00096 0.00375 0.00469 1.82382 A19 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A20 2.02945 0.00028 -0.00118 0.00411 0.00293 2.03238 A21 2.10686 -0.00091 0.00091 -0.00661 -0.00570 2.10117 A22 2.11934 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A23 2.05874 0.00069 -0.00082 0.00530 0.00448 2.06322 A24 2.10511 -0.00031 0.00118 -0.00416 -0.00298 2.10214 D1 0.00006 0.00000 0.00000 0.00000 0.00001 0.00006 D2 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D3 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D4 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D5 0.00019 0.00000 0.00000 0.00004 0.00004 0.00023 D6 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14141 D7 -3.14142 0.00000 0.00000 0.00003 0.00003 -3.14139 D8 0.00012 0.00000 0.00000 0.00003 0.00003 0.00016 D9 -0.00045 0.00000 0.00000 -0.00012 -0.00011 -0.00057 D10 2.16110 -0.00046 -0.00069 -0.00382 -0.00452 2.15658 D11 -2.16201 0.00046 0.00069 0.00360 0.00430 -2.15772 D12 3.14123 0.00000 0.00000 -0.00008 -0.00008 3.14115 D13 -0.98040 -0.00046 -0.00069 -0.00379 -0.00449 -0.98489 D14 0.97967 0.00046 0.00069 0.00363 0.00433 0.98400 D15 0.00059 0.00000 -0.00001 0.00018 0.00017 0.00076 D16 2.14444 0.00005 -0.00018 0.00018 0.00000 2.14444 D17 -2.14326 -0.00005 0.00016 0.00020 0.00036 -2.14290 D18 -2.14324 -0.00005 0.00017 0.00018 0.00035 -2.14289 D19 0.00061 0.00000 -0.00001 0.00019 0.00018 0.00079 D20 1.99609 -0.00010 0.00034 0.00020 0.00054 1.99663 D21 2.14446 0.00005 -0.00018 0.00017 -0.00001 2.14445 D22 -1.99488 0.00010 -0.00035 0.00017 -0.00018 -1.99505 D23 0.00061 0.00000 -0.00001 0.00019 0.00018 0.00079 D24 -0.00040 0.00000 0.00001 -0.00015 -0.00014 -0.00054 D25 3.14128 0.00000 0.00000 -0.00011 -0.00011 3.14117 D26 -2.16194 0.00046 0.00070 0.00356 0.00426 -2.15768 D27 0.97974 0.00046 0.00069 0.00359 0.00429 0.98403 D28 2.16117 -0.00046 -0.00069 -0.00386 -0.00455 2.15662 D29 -0.98033 -0.00046 -0.00069 -0.00383 -0.00452 -0.98486 D30 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 D31 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D32 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.012641 0.001800 NO RMS Displacement 0.004029 0.001200 NO Predicted change in Energy=-4.342186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279933 0.733983 -0.000135 2 6 0 0.136148 1.430573 -0.000126 3 6 0 -1.228186 0.780046 0.000228 4 6 0 -1.228178 -0.780057 -0.000208 5 6 0 0.136161 -1.430572 0.000115 6 6 0 1.279940 -0.733971 0.000127 7 1 0 2.238278 1.248145 -0.000307 8 1 0 0.154280 2.519094 -0.000264 9 1 0 -1.788459 1.152141 0.869711 10 1 0 -1.789136 -1.152611 0.868628 11 1 0 0.154303 -2.519092 0.000231 12 1 0 2.238289 -1.248124 0.000286 13 1 0 -1.789174 1.152599 -0.868588 14 1 0 -1.788474 -1.152162 -0.869672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339210 0.000000 3 C 2.508542 1.511487 0.000000 4 C 2.929666 2.597744 1.560103 0.000000 5 C 2.448165 2.861145 2.597744 1.511487 0.000000 6 C 1.467954 2.448165 2.929666 2.508542 1.339210 7 H 1.087560 2.110031 3.497926 4.016208 3.405058 8 H 2.110383 1.088671 2.221599 3.577092 3.949707 9 H 3.216600 2.130317 1.099255 2.191817 3.336280 10 H 3.705829 3.336808 2.191790 1.099248 2.130340 11 H 3.442316 3.949707 3.577092 2.221599 1.088671 12 H 2.201635 3.405058 4.016208 3.497926 2.110031 13 H 3.216966 2.130343 1.099248 2.191794 3.336815 14 H 3.705235 3.336286 2.191820 1.099254 2.130320 6 7 8 9 10 6 C 0.000000 7 H 2.201635 0.000000 8 H 3.442316 2.440974 0.000000 9 H 3.705221 4.120771 2.529753 0.000000 10 H 3.216953 4.768516 4.244202 2.304752 0.000000 11 H 2.110383 4.305233 5.038186 4.243616 2.529495 12 H 1.087560 2.496270 4.305233 4.767795 4.121080 13 H 3.705843 4.121093 2.529488 1.738299 2.886505 14 H 3.216613 4.767809 4.243617 2.887086 1.738299 11 12 13 14 11 H 0.000000 12 H 2.440975 0.000000 13 H 4.244204 4.768530 0.000000 14 H 2.529746 4.120784 2.304762 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 1.282554 0.733978 -0.000135 2 6 0 0.138771 1.430573 -0.000126 3 6 0 -1.225565 0.780050 0.000227 4 6 0 -1.225564 -0.780052 -0.000209 5 6 0 0.138773 -1.430573 0.000114 6 6 0 1.282555 -0.733976 0.000126 7 1 0 2.240901 1.248136 -0.000308 8 1 0 0.156908 2.519093 -0.000264 9 1 0 -1.785836 1.152148 0.869710 10 1 0 -1.786523 -1.152604 0.868627 11 1 0 0.156911 -2.519093 0.000230 12 1 0 2.240902 -1.248133 0.000285 13 1 0 -1.786551 1.152606 -0.868589 14 1 0 -1.785861 -1.152155 -0.869672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047636 4.9547027 2.5668246 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 217.0656022693 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.415876479 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 0.000380764 -0.000801222 0.000001400 2 6 -0.000724946 0.000095433 -0.000001272 3 6 0.000222059 0.000300804 0.000000779 4 6 0.000222158 -0.000300806 -0.000000368 5 6 -0.000725013 -0.000095431 0.000001277 6 6 0.000380772 0.000801222 -0.000001697 7 1 -0.000103436 0.000177997 -0.000000457 8 1 0.000086668 0.000021148 -0.000000973 9 1 0.000070843 0.000027522 0.000186677 10 1 0.000067914 -0.000027784 0.000183410 11 1 0.000086689 -0.000021142 0.000001428 12 1 -0.000103457 -0.000177995 0.000000355 13 1 0.000068046 0.000027609 -0.000183642 14 1 0.000070939 -0.000027356 -0.000186918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801222 RMS 0.000275296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392802 RMS 0.000123840 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= -4.52D-05 DEPred=-4.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.7221D-01 7.1788D-02 Trust test= 1.04D+00 RLast= 2.39D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01446 0.01650 0.02012 Eigenvalues --- 0.02036 0.02362 0.03447 0.03502 0.05319 Eigenvalues --- 0.05429 0.09958 0.10097 0.10721 0.12546 Eigenvalues --- 0.13257 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22287 0.29862 0.31410 0.32317 Eigenvalues --- 0.32509 0.32510 0.32510 0.34376 0.34952 Eigenvalues --- 0.35043 0.35064 0.35246 0.36392 0.54287 Eigenvalues --- 0.55837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.16580159D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04362 -0.04362 Iteration 1 RMS(Cart)= 0.00075280 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53074 0.00036 0.00003 0.00063 0.00066 2.53140 R2 2.77403 -0.00039 -0.00020 -0.00115 -0.00135 2.77268 R3 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R4 2.85630 -0.00037 0.00011 -0.00108 -0.00098 2.85532 R5 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R6 2.94817 0.00024 -0.00026 0.00100 0.00074 2.94890 R7 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07754 R8 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R9 2.85630 -0.00037 0.00011 -0.00108 -0.00098 2.85532 R10 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R11 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07754 R12 2.53074 0.00036 0.00003 0.00063 0.00066 2.53140 R13 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R14 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 A1 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A2 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 A3 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A4 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A5 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 A6 2.03238 0.00009 0.00013 0.00067 0.00080 2.03318 A7 2.01572 0.00001 -0.00005 -0.00010 -0.00015 2.01557 A8 1.89079 -0.00006 0.00015 -0.00079 -0.00064 1.89015 A9 1.89083 -0.00006 0.00015 -0.00078 -0.00063 1.89020 A10 1.91635 0.00001 -0.00021 0.00012 -0.00009 1.91627 A11 1.91633 0.00001 -0.00021 0.00011 -0.00010 1.91623 A12 1.82382 0.00008 0.00020 0.00160 0.00180 1.82562 A13 2.01572 0.00001 -0.00005 -0.00009 -0.00015 2.01557 A14 1.91632 0.00001 -0.00021 0.00011 -0.00010 1.91623 A15 1.91636 0.00001 -0.00021 0.00012 -0.00009 1.91627 A16 1.89083 -0.00006 0.00015 -0.00077 -0.00063 1.89020 A17 1.89080 -0.00006 0.00015 -0.00079 -0.00064 1.89015 A18 1.82382 0.00008 0.00020 0.00160 0.00180 1.82562 A19 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A20 2.03238 0.00009 0.00013 0.00067 0.00080 2.03318 A21 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 A22 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A23 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A24 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 D1 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D2 3.14153 0.00000 0.00000 -0.00003 -0.00003 3.14150 D3 -3.14150 0.00000 0.00000 0.00003 0.00003 -3.14147 D4 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D5 0.00023 0.00000 0.00000 0.00008 0.00008 0.00032 D6 -3.14141 0.00000 0.00000 0.00007 0.00007 -3.14134 D7 -3.14139 0.00000 0.00000 0.00006 0.00006 -3.14133 D8 0.00016 0.00000 0.00000 0.00005 0.00005 0.00020 D9 -0.00057 0.00000 0.00000 -0.00018 -0.00018 -0.00075 D10 2.15658 -0.00002 -0.00020 -0.00072 -0.00091 2.15567 D11 -2.15772 0.00002 0.00019 0.00037 0.00055 -2.15716 D12 3.14115 0.00000 0.00000 -0.00014 -0.00014 3.14100 D13 -0.98489 -0.00002 -0.00020 -0.00068 -0.00087 -0.98576 D14 0.98400 0.00002 0.00019 0.00041 0.00059 0.98459 D15 0.00076 0.00000 0.00001 0.00026 0.00026 0.00103 D16 2.14444 -0.00006 0.00000 -0.00076 -0.00076 2.14369 D17 -2.14290 0.00006 0.00002 0.00129 0.00130 -2.14160 D18 -2.14289 0.00006 0.00002 0.00128 0.00130 -2.14159 D19 0.00079 0.00000 0.00001 0.00027 0.00028 0.00107 D20 1.99663 0.00012 0.00002 0.00231 0.00233 1.99897 D21 2.14445 -0.00006 0.00000 -0.00076 -0.00076 2.14369 D22 -1.99505 -0.00011 -0.00001 -0.00177 -0.00178 -1.99684 D23 0.00079 0.00000 0.00001 0.00027 0.00028 0.00107 D24 -0.00054 0.00000 -0.00001 -0.00019 -0.00020 -0.00074 D25 3.14117 0.00000 0.00000 -0.00015 -0.00016 3.14101 D26 -2.15768 0.00002 0.00019 0.00034 0.00053 -2.15715 D27 0.98403 0.00002 0.00019 0.00039 0.00057 0.98460 D28 2.15662 -0.00002 -0.00020 -0.00074 -0.00093 2.15568 D29 -0.98486 -0.00002 -0.00020 -0.00069 -0.00089 -0.98575 D30 0.00004 0.00000 0.00000 0.00002 0.00003 0.00006 D31 -3.14151 0.00000 0.00000 0.00004 0.00004 -3.14147 D32 3.14151 0.00000 0.00000 -0.00002 -0.00002 3.14149 D33 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002382 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-2.519200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279760 0.733626 -0.000193 2 6 0 0.135639 1.430341 -0.000183 3 6 0 -1.228324 0.780241 0.000294 4 6 0 -1.228317 -0.780252 -0.000273 5 6 0 0.135653 -1.430340 0.000178 6 6 0 1.279766 -0.733614 0.000177 7 1 0 2.237230 1.249406 -0.000428 8 1 0 0.154809 2.518859 -0.000371 9 1 0 -1.787671 1.152219 0.870591 10 1 0 -1.788591 -1.152823 0.869163 11 1 0 0.154832 -2.518858 0.000358 12 1 0 2.237241 -1.249385 0.000397 13 1 0 -1.788621 1.152809 -0.869129 14 1 0 -1.787680 -1.152237 -0.870557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.508517 1.510969 0.000000 4 C 2.929552 2.597518 1.560493 0.000000 5 C 2.447800 2.860681 2.597518 1.510969 0.000000 6 C 1.467239 2.447800 2.929552 2.508517 1.339561 7 H 1.087556 2.109364 3.497167 4.016158 3.405534 8 H 2.110112 1.088687 2.221678 3.577313 3.949245 9 H 3.215994 2.129489 1.099388 2.192196 3.335626 10 H 3.705299 3.336340 2.192160 1.099379 2.129522 11 H 3.441527 3.949245 3.577313 2.221678 1.088687 12 H 2.202068 3.405534 4.016158 3.497167 2.109364 13 H 3.216477 2.129523 1.099379 2.192162 3.336342 14 H 3.704483 3.335629 2.192198 1.099388 2.129490 6 7 8 9 10 6 C 0.000000 7 H 2.202068 0.000000 8 H 3.441527 2.438850 0.000000 9 H 3.704478 4.119217 2.529726 0.000000 10 H 3.216472 4.768031 4.244307 2.305042 0.000000 11 H 2.110112 4.305367 5.037717 4.243516 2.529381 12 H 1.087556 2.498791 4.305367 4.767060 4.119636 13 H 3.705304 4.119641 2.529378 1.739721 2.887489 14 H 3.215999 4.767065 4.243517 2.888272 1.739721 11 12 13 14 11 H 0.000000 12 H 2.438850 0.000000 13 H 4.244308 4.768036 0.000000 14 H 2.529723 4.119222 2.305046 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 1.282567 0.733620 -0.000193 2 6 0 0.138450 1.430341 -0.000183 3 6 0 -1.225517 0.780246 0.000294 4 6 0 -1.225516 -0.780247 -0.000274 5 6 0 0.138451 -1.430340 0.000177 6 6 0 1.282567 -0.733619 0.000176 7 1 0 2.240039 1.249396 -0.000429 8 1 0 0.157624 2.518858 -0.000372 9 1 0 -1.784862 1.152226 0.870591 10 1 0 -1.785792 -1.152815 0.869162 11 1 0 0.157626 -2.518858 0.000357 12 1 0 2.240040 -1.249395 0.000397 13 1 0 -1.785811 1.152816 -0.869129 14 1 0 -1.784881 -1.152229 -0.870558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053058 4.9556103 2.5673408 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 217.0782245244 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.415879310 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 0.000093828 -0.000171051 0.000002074 2 6 -0.000134089 -0.000005188 -0.000001908 3 6 0.000109552 0.000138673 0.000000696 4 6 0.000109561 -0.000138679 -0.000000524 5 6 -0.000134109 0.000005189 0.000001884 6 6 0.000093834 0.000171054 -0.000002192 7 1 -0.000021358 0.000033585 -0.000000617 8 1 0.000001659 0.000012217 -0.000001522 9 1 -0.000023069 0.000010155 0.000005880 10 1 -0.000026568 -0.000010368 0.000001213 11 1 0.000001663 -0.000012217 0.000001697 12 1 -0.000021358 -0.000033585 0.000000591 13 1 -0.000026522 0.000010299 -0.000001302 14 1 -0.000023025 -0.000010084 -0.000005970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171054 RMS 0.000065660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115700 RMS 0.000028471 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= -2.83D-06 DEPred=-2.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-03 DXNew= 5.7221D-01 2.0375D-02 Trust test= 1.12D+00 RLast= 6.79D-03 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00444 0.01284 0.01445 0.01649 0.02010 Eigenvalues --- 0.02037 0.02361 0.03451 0.03506 0.05321 Eigenvalues --- 0.05935 0.09954 0.10092 0.10313 0.12535 Eigenvalues --- 0.12542 0.15998 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22288 0.29875 0.31409 0.32042 Eigenvalues --- 0.32363 0.32509 0.32510 0.32511 0.34922 Eigenvalues --- 0.34952 0.35060 0.35064 0.36452 0.54236 Eigenvalues --- 0.54287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13424943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14438 -0.14814 0.00376 Iteration 1 RMS(Cart)= 0.00021500 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R2 2.77268 -0.00009 -0.00018 -0.00017 -0.00035 2.77233 R3 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R4 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R5 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R6 2.94890 0.00012 0.00013 0.00030 0.00042 2.94933 R7 2.07754 0.00002 0.00004 0.00002 0.00006 2.07760 R8 2.07753 0.00002 0.00004 0.00001 0.00005 2.07758 R9 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R10 2.07753 0.00002 0.00004 0.00001 0.00005 2.07758 R11 2.07754 0.00002 0.00004 0.00002 0.00006 2.07760 R12 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R13 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R14 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.10050 -0.00004 -0.00023 -0.00016 -0.00038 2.10011 A3 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A4 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A5 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 A6 2.03318 -0.00001 0.00010 -0.00006 0.00004 2.03322 A7 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A8 1.89015 0.00001 -0.00011 0.00022 0.00011 1.89026 A9 1.89020 0.00001 -0.00010 0.00024 0.00013 1.89034 A10 1.91627 0.00000 0.00001 -0.00003 -0.00002 1.91625 A11 1.91623 0.00000 0.00000 -0.00004 -0.00004 1.91619 A12 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A13 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A14 1.91623 0.00000 0.00000 -0.00004 -0.00004 1.91619 A15 1.91627 0.00000 0.00000 -0.00003 -0.00002 1.91625 A16 1.89020 0.00001 -0.00010 0.00024 0.00013 1.89034 A17 1.89015 0.00001 -0.00011 0.00022 0.00011 1.89026 A18 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A19 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A20 2.03318 -0.00001 0.00010 -0.00006 0.00004 2.03322 A21 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 A22 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A23 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A24 2.10050 -0.00004 -0.00023 -0.00016 -0.00038 2.10011 D1 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D2 3.14150 0.00000 0.00000 -0.00004 -0.00004 3.14146 D3 -3.14147 0.00000 0.00000 0.00004 0.00005 -3.14142 D4 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D5 0.00032 0.00000 0.00001 0.00011 0.00012 0.00043 D6 -3.14134 0.00000 0.00001 0.00009 0.00010 -3.14124 D7 -3.14133 0.00000 0.00001 0.00009 0.00009 -3.14124 D8 0.00020 0.00000 0.00001 0.00007 0.00008 0.00028 D9 -0.00075 0.00000 -0.00003 -0.00025 -0.00028 -0.00103 D10 2.15567 0.00000 -0.00011 -0.00016 -0.00027 2.15540 D11 -2.15716 0.00000 0.00006 -0.00034 -0.00028 -2.15744 D12 3.14100 0.00000 -0.00002 -0.00020 -0.00022 3.14079 D13 -0.98576 0.00000 -0.00011 -0.00010 -0.00021 -0.98597 D14 0.98459 0.00000 0.00007 -0.00028 -0.00021 0.98438 D15 0.00103 0.00000 0.00004 0.00035 0.00039 0.00141 D16 2.14369 0.00001 -0.00011 0.00058 0.00047 2.14416 D17 -2.14160 0.00000 0.00019 0.00013 0.00031 -2.14128 D18 -2.14159 0.00000 0.00019 0.00013 0.00031 -2.14128 D19 0.00107 0.00000 0.00004 0.00036 0.00040 0.00147 D20 1.99897 -0.00001 0.00034 -0.00010 0.00024 1.99921 D21 2.14369 0.00001 -0.00011 0.00058 0.00047 2.14416 D22 -1.99684 0.00001 -0.00026 0.00082 0.00056 -1.99628 D23 0.00107 0.00000 0.00004 0.00036 0.00040 0.00147 D24 -0.00074 0.00000 -0.00003 -0.00026 -0.00028 -0.00102 D25 3.14101 0.00000 -0.00002 -0.00020 -0.00022 3.14079 D26 -2.15715 0.00000 0.00006 -0.00034 -0.00028 -2.15744 D27 0.98460 0.00000 0.00007 -0.00029 -0.00022 0.98438 D28 2.15568 0.00000 -0.00012 -0.00016 -0.00028 2.15540 D29 -0.98575 0.00000 -0.00011 -0.00011 -0.00022 -0.98597 D30 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D31 -3.14147 0.00000 0.00001 0.00004 0.00005 -3.14142 D32 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14145 D33 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.244628D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4672 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5605 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.511 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0994 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3496 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3305 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4926 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4834 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2976 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.3008 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.794 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.7918 -DE/DX = 0.0 ! ! A12 A(9,3,13) 104.6003 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4834 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.7917 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.7941 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.3007 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.2977 -DE/DX = 0.0 ! ! A18 A(10,4,14) 104.6003 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1769 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4926 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3305 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3397 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3107 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3496 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0041 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9946 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9928 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0181 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9853 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9849 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0117 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.043 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 123.5108 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -123.5964 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9662 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.4799 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 56.4128 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0588 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.8241 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -122.7045 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.7043 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.061 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 114.5324 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 122.8243 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -114.4104 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) 0.061 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0425 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9667 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -123.5957 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.4135 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 123.5116 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -56.4792 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0036 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.993 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.994 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279760 0.733626 -0.000193 2 6 0 0.135639 1.430341 -0.000183 3 6 0 -1.228324 0.780241 0.000294 4 6 0 -1.228317 -0.780252 -0.000273 5 6 0 0.135653 -1.430340 0.000178 6 6 0 1.279766 -0.733614 0.000177 7 1 0 2.237230 1.249406 -0.000428 8 1 0 0.154809 2.518859 -0.000371 9 1 0 -1.787671 1.152219 0.870591 10 1 0 -1.788591 -1.152823 0.869163 11 1 0 0.154832 -2.518858 0.000358 12 1 0 2.237241 -1.249385 0.000397 13 1 0 -1.788621 1.152809 -0.869129 14 1 0 -1.787680 -1.152237 -0.870557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.508517 1.510969 0.000000 4 C 2.929552 2.597518 1.560493 0.000000 5 C 2.447800 2.860681 2.597518 1.510969 0.000000 6 C 1.467239 2.447800 2.929552 2.508517 1.339561 7 H 1.087556 2.109364 3.497167 4.016158 3.405534 8 H 2.110112 1.088687 2.221678 3.577313 3.949245 9 H 3.215994 2.129489 1.099388 2.192196 3.335626 10 H 3.705299 3.336340 2.192160 1.099379 2.129522 11 H 3.441527 3.949245 3.577313 2.221678 1.088687 12 H 2.202068 3.405534 4.016158 3.497167 2.109364 13 H 3.216477 2.129523 1.099379 2.192162 3.336342 14 H 3.704483 3.335629 2.192198 1.099388 2.129490 6 7 8 9 10 6 C 0.000000 7 H 2.202068 0.000000 8 H 3.441527 2.438850 0.000000 9 H 3.704478 4.119217 2.529726 0.000000 10 H 3.216472 4.768031 4.244307 2.305042 0.000000 11 H 2.110112 4.305367 5.037717 4.243516 2.529381 12 H 1.087556 2.498791 4.305367 4.767060 4.119636 13 H 3.705304 4.119641 2.529378 1.739721 2.887489 14 H 3.215999 4.767065 4.243517 2.888272 1.739721 11 12 13 14 11 H 0.000000 12 H 2.438850 0.000000 13 H 4.244308 4.768036 0.000000 14 H 2.529723 4.119222 2.305046 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 1.282567 0.733620 -0.000193 2 6 0 0.138450 1.430341 -0.000183 3 6 0 -1.225517 0.780246 0.000294 4 6 0 -1.225516 -0.780247 -0.000274 5 6 0 0.138451 -1.430340 0.000177 6 6 0 1.282567 -0.733619 0.000176 7 1 0 2.240039 1.249396 -0.000429 8 1 0 0.157624 2.518858 -0.000372 9 1 0 -1.784862 1.152226 0.870591 10 1 0 -1.785792 -1.152815 0.869162 11 1 0 0.157626 -2.518858 0.000357 12 1 0 2.240040 -1.249395 0.000397 13 1 0 -1.785811 1.152816 -0.869129 14 1 0 -1.784881 -1.152229 -0.870558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053058 4.9556103 2.5673408 ********************************************************************** 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 0.25180 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 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 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 2.44279 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 4.66772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.677132 -0.023988 -0.032058 -0.030216 0.418838 2 C 0.677132 4.899045 0.371688 -0.026124 -0.029682 -0.030216 3 C -0.023988 0.371688 5.051474 0.340491 -0.026124 -0.032058 4 C -0.032058 -0.026124 0.340491 5.051474 0.371688 -0.023988 5 C -0.030216 -0.029682 -0.026124 0.371688 4.899045 0.677132 6 C 0.418838 -0.030216 -0.032058 -0.023988 0.677132 4.826968 7 H 0.362070 -0.051083 0.006708 -0.000127 0.006266 -0.049076 8 H -0.036252 0.359981 -0.054510 0.004236 0.000067 0.005726 9 H -0.001541 -0.033740 0.366622 -0.030796 0.001556 0.001411 10 H 0.001408 0.001562 -0.030792 0.366627 -0.033724 -0.001525 11 H 0.005726 0.000067 0.004236 -0.054510 0.359981 -0.036252 12 H -0.049076 0.006266 -0.000127 0.006708 -0.051083 0.362070 13 H -0.001525 -0.033724 0.366627 -0.030792 0.001562 0.001408 14 H 0.001411 0.001556 -0.030796 0.366622 -0.033740 -0.001541 7 8 9 10 11 12 1 C 0.362070 -0.036252 -0.001541 0.001408 0.005726 -0.049076 2 C -0.051083 0.359981 -0.033740 0.001562 0.000067 0.006266 3 C 0.006708 -0.054510 0.366622 -0.030792 0.004236 -0.000127 4 C -0.000127 0.004236 -0.030796 0.366627 -0.054510 0.006708 5 C 0.006266 0.000067 0.001556 -0.033724 0.359981 -0.051083 6 C -0.049076 0.005726 0.001411 -0.001525 -0.036252 0.362070 7 H 0.619946 -0.008819 -0.000179 0.000012 -0.000156 -0.005896 8 H -0.008819 0.608617 -0.000510 -0.000126 0.000008 -0.000156 9 H -0.000179 -0.000510 0.597650 -0.011782 -0.000126 0.000012 10 H 0.000012 -0.000126 -0.011782 0.597642 -0.000521 -0.000178 11 H -0.000156 0.000008 -0.000126 -0.000521 0.608617 -0.008819 12 H -0.005896 -0.000156 0.000012 -0.000178 -0.008819 0.619946 13 H -0.000178 -0.000521 -0.042278 0.004589 -0.000126 0.000012 14 H 0.000012 -0.000126 0.004597 -0.042278 -0.000510 -0.000179 13 14 1 C -0.001525 0.001411 2 C -0.033724 0.001556 3 C 0.366627 -0.030796 4 C -0.030792 0.366622 5 C 0.001562 -0.033740 6 C 0.001408 -0.001541 7 H -0.000178 0.000012 8 H -0.000521 -0.000126 9 H -0.042278 0.004597 10 H 0.004589 -0.042278 11 H -0.000126 -0.000510 12 H 0.000012 -0.000179 13 H 0.597642 -0.011781 14 H -0.011781 0.597649 Mulliken charges: 1 1 C -0.118899 2 C -0.112728 3 C -0.309449 4 C -0.309449 5 C -0.112728 6 C -0.118899 7 H 0.120501 8 H 0.122386 9 H 0.149104 10 H 0.149086 11 H 0.122386 12 H 0.120501 13 H 0.149086 14 H 0.149103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.009658 3 C -0.011260 4 C -0.011260 5 C 0.009658 6 C 0.001602 Electronic spatial extent (au): = 519.9653 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= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0796 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0001 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6043 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0010 ZZZY= 0.0111 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0032 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.170782245244D+02 E-N=-9.739505407904D+02 KE= 2.310633767881D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H8|ZZY15|20-Feb- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,1.2797595934,0.7336256001,-0.0001928 092|C,0.1356394904,1.4303411966,-0.0001825838|C,-1.2283242439,0.780240 7211,0.0002941584|C,-1.228317045,-0.7802518665,-0.0002731421|C,0.13565 27094,-1.4303397779,0.0001780653|C,1.2797663748,-0.7336136267,0.000177 0532|H,2.2372295372,1.249405733,-0.0004282319|H,0.1548090604,2.5188592 104,-0.0003708748|H,-1.7876714354,1.1522185652,0.8705914879|H,-1.78859 09475,-1.1528229254,0.8691629984|H,0.1548322745,-2.5188576165,0.000357 6986|H,2.2372410867,-1.2493849186,0.0003972419|H,-1.7886206199,1.15280 85414,-0.8691287756|H,-1.7876798352,-1.1522368364,-0.8705572864||Versi on=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3.666e-009|RMSF=6.5 66e-005|Dipole=-0.2156122,-0.000001,0.0000014|Quadrupole=1.1840033,0.9 135655,-2.0975688,0.0000013,-0.0000256,-0.0004011|PG=C01 [X(C6H8)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:45:55 2018. 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2797595934,0.7336256001,-0.0001928092 C,0,0.1356394904,1.4303411966,-0.0001825838 C,0,-1.2283242439,0.7802407211,0.0002941584 C,0,-1.228317045,-0.7802518665,-0.0002731421 C,0,0.1356527094,-1.4303397779,0.0001780653 C,0,1.2797663748,-0.7336136267,0.0001770532 H,0,2.2372295372,1.249405733,-0.0004282319 H,0,0.1548090604,2.5188592104,-0.0003708748 H,0,-1.7876714354,1.1522185652,0.8705914879 H,0,-1.7885909475,-1.1528229254,0.8691629984 H,0,0.1548322745,-2.5188576165,0.0003576986 H,0,2.2372410867,-1.2493849186,0.0003972419 H,0,-1.7886206199,1.1528085414,-0.8691287756 H,0,-1.7876798352,-1.1522368364,-0.8705572864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5605 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3396 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3397 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3496 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3107 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.1769 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3305 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4926 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.4834 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.2976 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 108.3008 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.794 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.7918 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 104.6003 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.4834 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.7917 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.7941 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.3007 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 108.2977 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 104.6003 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.1769 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 116.4926 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.3305 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3397 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.3107 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.3496 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0041 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9946 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9928 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0181 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9853 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9849 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0117 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.043 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 123.5108 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -123.5964 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 179.9662 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -56.4799 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) 56.4128 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0588 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 122.8241 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,14) -122.7045 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -122.7043 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 0.061 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,14) 114.5324 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,5) 122.8243 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,10) -114.4104 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,14) 0.061 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -0.0425 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 179.9667 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -123.5957 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 56.4135 calculate D2E/DX2 analytically ! ! D28 D(14,4,5,6) 123.5116 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,11) -56.4792 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 0.0036 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -179.993 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.994 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0025 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 1.279760 0.733626 -0.000193 2 6 0 0.135639 1.430341 -0.000183 3 6 0 -1.228324 0.780241 0.000294 4 6 0 -1.228317 -0.780252 -0.000273 5 6 0 0.135653 -1.430340 0.000178 6 6 0 1.279766 -0.733614 0.000177 7 1 0 2.237230 1.249406 -0.000428 8 1 0 0.154809 2.518859 -0.000371 9 1 0 -1.787671 1.152219 0.870591 10 1 0 -1.788591 -1.152823 0.869163 11 1 0 0.154832 -2.518858 0.000358 12 1 0 2.237241 -1.249385 0.000397 13 1 0 -1.788621 1.152809 -0.869129 14 1 0 -1.787680 -1.152237 -0.870557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.508517 1.510969 0.000000 4 C 2.929552 2.597518 1.560493 0.000000 5 C 2.447800 2.860681 2.597518 1.510969 0.000000 6 C 1.467239 2.447800 2.929552 2.508517 1.339561 7 H 1.087556 2.109364 3.497167 4.016158 3.405534 8 H 2.110112 1.088687 2.221678 3.577313 3.949245 9 H 3.215994 2.129489 1.099388 2.192196 3.335626 10 H 3.705299 3.336340 2.192160 1.099379 2.129522 11 H 3.441527 3.949245 3.577313 2.221678 1.088687 12 H 2.202068 3.405534 4.016158 3.497167 2.109364 13 H 3.216477 2.129523 1.099379 2.192162 3.336342 14 H 3.704483 3.335629 2.192198 1.099388 2.129490 6 7 8 9 10 6 C 0.000000 7 H 2.202068 0.000000 8 H 3.441527 2.438850 0.000000 9 H 3.704478 4.119217 2.529726 0.000000 10 H 3.216472 4.768031 4.244307 2.305042 0.000000 11 H 2.110112 4.305367 5.037717 4.243516 2.529381 12 H 1.087556 2.498791 4.305367 4.767060 4.119636 13 H 3.705304 4.119641 2.529378 1.739721 2.887489 14 H 3.215999 4.767065 4.243517 2.888272 1.739721 11 12 13 14 11 H 0.000000 12 H 2.438850 0.000000 13 H 4.244308 4.768036 0.000000 14 H 2.529723 4.119222 2.305046 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 1.282567 0.733620 -0.000193 2 6 0 0.138450 1.430341 -0.000183 3 6 0 -1.225517 0.780246 0.000294 4 6 0 -1.225516 -0.780247 -0.000274 5 6 0 0.138451 -1.430340 0.000177 6 6 0 1.282567 -0.733619 0.000176 7 1 0 2.240039 1.249396 -0.000429 8 1 0 0.157624 2.518858 -0.000372 9 1 0 -1.784862 1.152226 0.870591 10 1 0 -1.785792 -1.152815 0.869162 11 1 0 0.157626 -2.518858 0.000357 12 1 0 2.240040 -1.249395 0.000397 13 1 0 -1.785811 1.152816 -0.869129 14 1 0 -1.784881 -1.152229 -0.870558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053058 4.9556103 2.5673408 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 217.0782245244 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_631.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=17066812. 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) = -233.415879310 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= 2.79D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 0.25180 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 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 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 2.44279 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 4.66772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.677132 -0.023988 -0.032058 -0.030216 0.418838 2 C 0.677132 4.899044 0.371688 -0.026124 -0.029682 -0.030216 3 C -0.023988 0.371688 5.051474 0.340491 -0.026124 -0.032058 4 C -0.032058 -0.026124 0.340491 5.051474 0.371688 -0.023988 5 C -0.030216 -0.029682 -0.026124 0.371688 4.899044 0.677132 6 C 0.418838 -0.030216 -0.032058 -0.023988 0.677132 4.826968 7 H 0.362070 -0.051083 0.006708 -0.000127 0.006266 -0.049076 8 H -0.036252 0.359981 -0.054510 0.004236 0.000067 0.005726 9 H -0.001541 -0.033740 0.366622 -0.030796 0.001556 0.001411 10 H 0.001408 0.001562 -0.030792 0.366627 -0.033724 -0.001525 11 H 0.005726 0.000067 0.004236 -0.054510 0.359981 -0.036252 12 H -0.049076 0.006266 -0.000127 0.006708 -0.051083 0.362070 13 H -0.001525 -0.033724 0.366627 -0.030792 0.001562 0.001408 14 H 0.001411 0.001556 -0.030796 0.366622 -0.033740 -0.001541 7 8 9 10 11 12 1 C 0.362070 -0.036252 -0.001541 0.001408 0.005726 -0.049076 2 C -0.051083 0.359981 -0.033740 0.001562 0.000067 0.006266 3 C 0.006708 -0.054510 0.366622 -0.030792 0.004236 -0.000127 4 C -0.000127 0.004236 -0.030796 0.366627 -0.054510 0.006708 5 C 0.006266 0.000067 0.001556 -0.033724 0.359981 -0.051083 6 C -0.049076 0.005726 0.001411 -0.001525 -0.036252 0.362070 7 H 0.619947 -0.008819 -0.000179 0.000012 -0.000156 -0.005896 8 H -0.008819 0.608617 -0.000510 -0.000126 0.000008 -0.000156 9 H -0.000179 -0.000510 0.597649 -0.011782 -0.000126 0.000012 10 H 0.000012 -0.000126 -0.011782 0.597642 -0.000521 -0.000178 11 H -0.000156 0.000008 -0.000126 -0.000521 0.608617 -0.008819 12 H -0.005896 -0.000156 0.000012 -0.000178 -0.008819 0.619947 13 H -0.000178 -0.000521 -0.042278 0.004589 -0.000126 0.000012 14 H 0.000012 -0.000126 0.004597 -0.042278 -0.000510 -0.000179 13 14 1 C -0.001525 0.001411 2 C -0.033724 0.001556 3 C 0.366627 -0.030796 4 C -0.030792 0.366622 5 C 0.001562 -0.033740 6 C 0.001408 -0.001541 7 H -0.000178 0.000012 8 H -0.000521 -0.000126 9 H -0.042278 0.004597 10 H 0.004589 -0.042278 11 H -0.000126 -0.000510 12 H 0.000012 -0.000179 13 H 0.597642 -0.011781 14 H -0.011781 0.597649 Mulliken charges: 1 1 C -0.118899 2 C -0.112728 3 C -0.309450 4 C -0.309450 5 C -0.112728 6 C -0.118899 7 H 0.120501 8 H 0.122386 9 H 0.149104 10 H 0.149086 11 H 0.122386 12 H 0.120501 13 H 0.149086 14 H 0.149104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.009658 3 C -0.011260 4 C -0.011260 5 C 0.009658 6 C 0.001602 APT charges: 1 1 C 0.006833 2 C -0.011285 3 C 0.086319 4 C 0.086319 5 C -0.011285 6 C 0.006833 7 H -0.000126 8 H -0.010294 9 H -0.035733 10 H -0.035713 11 H -0.010294 12 H -0.000126 13 H -0.035713 14 H -0.035733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006707 2 C -0.021580 3 C 0.014873 4 C 0.014873 5 C -0.021580 6 C 0.006707 Electronic spatial extent (au): = 519.9653 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= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0001 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6042 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0010 ZZZY= 0.0111 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0032 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.170782245244D+02 E-N=-9.739505410284D+02 KE= 2.310633768485D+02 Exact polarizability: 69.977 0.000 70.222 0.000 -0.003 33.032 Approx polarizability: 105.735 0.000 105.372 0.000 -0.006 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 --- -153.9788 -9.2139 -3.6855 -0.0003 -0.0003 0.0007 Low frequencies --- 1.9579 292.3242 479.2348 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633249 1.0548702 3.8638012 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 -- -153.9779 292.3241 479.2348 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 0.20 0.00 0.00 -0.14 3 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 0.14 6 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 7 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.56 8 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 0.06 9 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 0.23 0.01 0.12 10 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 -0.23 0.01 -0.12 11 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 -0.06 12 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 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 -- 524.4572 584.3322 654.1279 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3285 54.7994 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 0.16 0.05 0.00 0.01 0.38 0.00 0.00 0.00 0.04 3 6 0.22 -0.23 0.00 0.21 0.07 0.00 0.00 0.00 0.03 4 6 -0.22 -0.23 0.00 0.21 -0.07 0.00 0.00 0.00 0.03 5 6 -0.16 0.05 0.00 0.01 -0.38 0.00 0.00 0.00 0.04 6 6 -0.21 0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 0.03 7 1 0.30 0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 -0.41 8 1 -0.17 0.06 0.00 0.07 0.38 0.00 0.00 0.00 -0.46 9 1 0.24 -0.15 -0.02 0.09 -0.08 -0.01 -0.19 0.07 -0.13 10 1 -0.24 -0.15 0.02 0.09 0.08 -0.01 -0.19 -0.07 -0.13 11 1 0.17 0.06 0.00 0.07 -0.38 0.00 0.00 0.00 -0.46 12 1 -0.30 0.04 0.00 -0.07 0.26 0.00 0.00 0.00 -0.41 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 -- 785.4371 830.8492 840.8106 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6782 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 0.02 0.12 0.15 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 0.04 -0.24 0.21 0.00 0.00 0.00 0.09 4 6 0.00 0.00 -0.04 -0.24 -0.21 0.00 0.00 0.00 0.09 5 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.14 0.11 -0.02 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.27 0.16 -0.04 0.00 0.00 0.00 0.26 8 1 0.00 0.00 -0.62 0.35 0.15 0.00 0.00 0.00 0.14 9 1 -0.11 0.00 -0.03 -0.20 0.22 0.02 -0.22 0.34 -0.19 10 1 0.11 0.00 0.03 -0.20 -0.22 0.02 -0.22 -0.34 -0.19 11 1 0.00 0.00 0.62 0.35 -0.15 0.00 0.00 0.00 0.14 12 1 0.00 0.00 0.27 0.16 0.04 0.00 0.00 0.00 0.26 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 -- 920.7752 964.8268 972.5544 Red. masses -- 2.2472 2.9146 6.0921 Frc consts -- 1.1226 1.5985 3.3951 IR Inten -- 10.7504 0.7044 4.4380 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 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 3 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 4 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 5 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 6 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 7 1 0.16 -0.25 0.00 0.05 0.37 0.00 0.31 0.08 0.00 8 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 9 1 -0.25 -0.27 0.01 -0.07 -0.14 -0.01 -0.19 0.10 0.03 10 1 0.26 -0.27 -0.01 -0.08 0.14 -0.01 0.19 0.11 -0.03 11 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 12 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 -0.31 0.08 0.00 13 1 -0.26 -0.27 -0.01 -0.08 -0.14 0.01 -0.19 0.11 -0.03 14 1 0.25 -0.27 0.01 -0.07 0.14 0.01 0.19 0.10 0.03 13 14 15 A A A Frequencies -- 982.6449 996.7769 1041.0879 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 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.17 4 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.17 5 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 6 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 7 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.09 8 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 0.25 9 1 0.02 0.03 -0.01 -0.07 0.00 -0.02 -0.40 0.10 -0.14 10 1 0.02 -0.03 -0.01 0.07 0.00 0.02 0.40 0.10 0.14 11 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 -0.25 12 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.09 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 -- 1096.3617 1205.5628 1221.3281 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3924 0.8715 0.9596 IR Inten -- 2.1154 0.5563 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 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 3 6 0.07 0.16 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 4 6 0.07 -0.16 0.00 0.01 0.01 0.00 0.01 0.01 0.00 5 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 7 1 -0.20 0.42 0.00 -0.22 0.39 0.00 0.21 -0.38 0.00 8 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 -0.54 0.05 0.00 9 1 0.16 0.29 0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 10 1 0.16 -0.29 0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 11 1 -0.12 0.05 0.00 0.45 0.01 0.00 0.54 0.05 0.00 12 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 -0.21 -0.38 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 -- 1240.1080 1301.4894 1368.6995 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8112 IR Inten -- 2.3409 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 -0.05 0.00 0.00 0.03 -0.06 -0.04 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.05 0.06 0.13 0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.06 -0.13 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.06 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 1 0.00 0.00 0.07 0.00 0.00 -0.03 0.14 -0.18 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.02 -0.15 -0.04 0.00 9 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 -0.28 -0.35 -0.02 10 1 -0.31 0.38 0.00 -0.19 0.46 0.02 -0.28 0.34 -0.02 11 1 0.00 0.00 0.07 0.00 0.00 0.02 -0.15 0.04 0.00 12 1 0.00 0.00 0.07 0.00 0.00 0.03 0.14 0.18 0.00 13 1 0.31 0.38 0.00 -0.19 -0.46 -0.02 -0.28 -0.34 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 -- 1377.9599 1416.8684 1462.7627 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0846 IR Inten -- 1.1760 0.9143 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 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.09 -0.04 0.00 3 6 0.06 0.08 0.00 0.10 0.05 0.00 0.01 -0.01 0.00 4 6 -0.06 0.08 0.00 -0.10 0.05 0.00 0.01 0.01 0.00 5 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.09 0.04 0.00 6 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 -0.14 0.00 7 1 -0.14 0.26 0.00 0.24 -0.41 0.00 0.27 -0.35 0.00 8 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 0.50 -0.04 0.00 9 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 0.10 0.05 0.02 10 1 0.21 -0.31 0.01 0.16 -0.21 0.05 0.10 -0.05 0.02 11 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 0.50 0.04 0.00 12 1 0.14 0.26 0.00 -0.24 -0.41 0.00 0.27 0.35 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 -- 1503.6594 1526.5724 1687.7408 Red. masses -- 1.0786 1.0980 6.7148 Frc consts -- 1.4369 1.5076 11.2692 IR Inten -- 0.4699 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 0.00 -0.01 0.00 0.01 -0.01 0.00 0.32 -0.16 0.00 3 6 -0.03 0.04 0.00 -0.05 0.04 0.00 -0.02 0.03 0.00 4 6 0.03 0.04 0.00 -0.05 -0.04 0.00 -0.02 -0.03 0.00 5 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.32 0.16 0.00 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 -0.26 0.00 7 1 0.02 -0.05 0.00 -0.01 0.01 0.00 -0.06 -0.15 0.00 8 1 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.24 -0.18 0.00 9 1 0.31 -0.24 0.31 0.30 -0.24 0.32 -0.22 -0.09 -0.08 10 1 -0.30 -0.24 -0.31 0.30 0.24 0.32 -0.22 0.09 -0.08 11 1 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.24 0.18 0.00 12 1 -0.02 -0.05 0.00 -0.01 -0.01 0.00 -0.06 0.15 0.00 13 1 0.30 -0.24 -0.31 0.30 -0.24 -0.32 -0.22 -0.09 0.08 14 1 -0.31 -0.24 0.31 0.30 0.24 -0.32 -0.22 0.09 0.08 28 29 30 A A A Frequencies -- 1743.7271 3011.9289 3023.1896 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8071 5.6685 5.9413 IR Inten -- 1.1682 30.9184 0.0094 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 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 4 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 5 6 0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.41 0.00 0.00 0.00 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 1 0.12 -0.01 0.06 -0.24 0.16 0.41 -0.26 0.17 0.40 10 1 -0.12 -0.01 -0.06 0.24 0.16 -0.41 0.26 0.16 -0.39 11 1 -0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.01 -0.06 -0.24 0.16 -0.41 0.26 -0.16 0.39 14 1 -0.12 -0.01 0.06 0.24 0.16 0.41 -0.26 -0.17 -0.40 31 32 33 A A A Frequencies -- 3027.7325 3049.7417 3161.2448 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7293 6.0371 6.3813 IR Inten -- 52.5996 52.9431 6.1134 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 0.00 -0.05 0.00 3 6 0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 4 6 0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 8 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 9 1 -0.24 0.15 0.40 0.26 -0.16 -0.39 -0.01 0.00 0.01 10 1 -0.25 -0.16 0.41 0.26 0.17 -0.39 0.01 0.00 -0.01 11 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 13 1 -0.25 0.16 -0.41 -0.26 0.17 -0.39 -0.01 0.00 -0.01 14 1 -0.24 -0.15 -0.40 -0.26 -0.16 -0.39 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3165.5183 3183.0315 3195.6110 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2745 58.7235 27.9330 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 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 6 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 7 1 -0.26 -0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 8 1 0.01 0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 9 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 10 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.01 -0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 12 1 -0.26 0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 -- 360.56562 364.18142 702.96129 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00005 Z -0.00001 -0.00005 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 4.95561 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.2 (Joules/Mol) 76.96968 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.59 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.41 1209.74 1324.79 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.53 1757.22 1784.24 1872.55 1969.25 1982.57 2038.56 2104.59 2163.43 2196.39 2428.28 2508.83 4333.49 4349.69 4356.23 4387.89 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 0.236404D-43 -43.626346 -100.453374 Total V=0 0.620522D+13 12.792757 29.456412 Vib (Bot) 0.771954D-56 -56.112409 -129.203596 Vib (Bot) 1 0.653351D+00 -0.184853 -0.425641 Vib (Bot) 2 0.349216D+00 -0.456906 -1.052066 Vib (Bot) 3 0.306513D+00 -0.513550 -1.182494 Vib (Bot) 4 0.259648D+00 -0.585616 -1.348430 Vib (V=0) 0.202626D+01 0.306694 0.706190 Vib (V=0) 1 0.132272D+01 0.121468 0.279690 Vib (V=0) 2 0.110988D+01 0.045275 0.104250 Vib (V=0) 3 0.108647D+01 0.036019 0.082937 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 11.596885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093801 -0.000171065 0.000002073 2 6 -0.000134043 -0.000005196 -0.000001908 3 6 0.000109557 0.000138705 0.000000697 4 6 0.000109566 -0.000138712 -0.000000524 5 6 -0.000134064 0.000005197 0.000001884 6 6 0.000093807 0.000171069 -0.000002192 7 1 -0.000021361 0.000033585 -0.000000618 8 1 0.000001651 0.000012215 -0.000001523 9 1 -0.000023075 0.000010151 0.000005883 10 1 -0.000026574 -0.000010365 0.000001216 11 1 0.000001655 -0.000012215 0.000001697 12 1 -0.000021362 -0.000033584 0.000000591 13 1 -0.000026528 0.000010295 -0.000001305 14 1 -0.000023031 -0.000010080 -0.000005973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171069 RMS 0.000065659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115721 RMS 0.000028471 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 0.26938 0.29183 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: D20 D23 D19 D22 D17 1 0.26686 0.26684 0.26684 0.26682 0.26419 D18 D21 D16 D15 D24 1 0.26419 0.26417 0.26417 0.26152 -0.18979 Angle between quadratic step and forces= 72.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048029 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R2 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R4 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R5 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R6 2.94890 0.00012 0.00000 0.00053 0.00053 2.94943 R7 2.07754 0.00002 0.00000 0.00008 0.00008 2.07762 R8 2.07753 0.00002 0.00000 0.00005 0.00005 2.07758 R9 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R10 2.07753 0.00002 0.00000 0.00005 0.00005 2.07758 R11 2.07754 0.00002 0.00000 0.00008 0.00008 2.07762 R12 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R13 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R14 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 A1 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A2 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A3 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A4 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A5 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A6 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03323 A7 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A8 1.89015 0.00001 0.00000 0.00018 0.00018 1.89033 A9 1.89020 0.00001 0.00000 0.00021 0.00021 1.89042 A10 1.91627 0.00000 0.00000 -0.00002 -0.00002 1.91624 A11 1.91623 0.00000 0.00000 -0.00009 -0.00009 1.91614 A12 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A13 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A14 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91614 A15 1.91627 0.00000 0.00000 -0.00003 -0.00003 1.91624 A16 1.89020 0.00001 0.00000 0.00022 0.00022 1.89042 A17 1.89015 0.00001 0.00000 0.00018 0.00018 1.89033 A18 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A19 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A20 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03323 A21 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A22 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A23 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A24 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 D1 0.00007 0.00000 0.00000 0.00006 0.00006 0.00013 D2 3.14150 0.00000 0.00000 -0.00008 -0.00008 3.14141 D3 -3.14147 0.00000 0.00000 0.00010 0.00010 -3.14137 D4 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D5 0.00032 0.00000 0.00000 0.00032 0.00032 0.00064 D6 -3.14134 0.00000 0.00000 0.00029 0.00029 -3.14105 D7 -3.14133 0.00000 0.00000 0.00028 0.00028 -3.14105 D8 0.00020 0.00000 0.00000 0.00025 0.00025 0.00045 D9 -0.00075 0.00000 0.00000 -0.00075 -0.00075 -0.00150 D10 2.15567 0.00000 0.00000 -0.00070 -0.00070 2.15497 D11 -2.15716 0.00000 0.00000 -0.00075 -0.00075 -2.15791 D12 3.14100 0.00000 0.00000 -0.00061 -0.00061 3.14039 D13 -0.98576 0.00000 0.00000 -0.00056 -0.00056 -0.98632 D14 0.98459 0.00000 0.00000 -0.00061 -0.00061 0.98398 D15 0.00103 0.00000 0.00000 0.00104 0.00104 0.00207 D16 2.14369 0.00001 0.00000 0.00120 0.00120 2.14488 D17 -2.14160 0.00000 0.00000 0.00089 0.00089 -2.14071 D18 -2.14159 0.00000 0.00000 0.00089 0.00089 -2.14071 D19 0.00107 0.00000 0.00000 0.00104 0.00104 0.00211 D20 1.99897 -0.00001 0.00000 0.00074 0.00074 1.99970 D21 2.14369 0.00001 0.00000 0.00120 0.00120 2.14488 D22 -1.99684 0.00001 0.00000 0.00135 0.00135 -1.99548 D23 0.00107 0.00000 0.00000 0.00104 0.00104 0.00211 D24 -0.00074 0.00000 0.00000 -0.00076 -0.00076 -0.00150 D25 3.14101 0.00000 0.00000 -0.00062 -0.00062 3.14039 D26 -2.15715 0.00000 0.00000 -0.00076 -0.00076 -2.15791 D27 0.98460 0.00000 0.00000 -0.00062 -0.00062 0.98398 D28 2.15568 0.00000 0.00000 -0.00071 -0.00071 2.15497 D29 -0.98575 0.00000 0.00000 -0.00058 -0.00058 -0.98632 D30 0.00006 0.00000 0.00000 0.00007 0.00007 0.00013 D31 -3.14147 0.00000 0.00000 0.00011 0.00011 -3.14137 D32 3.14149 0.00000 0.00000 -0.00007 -0.00007 3.14141 D33 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-1.748508D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4672 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5605 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.511 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0994 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3496 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3305 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4926 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4834 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2976 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.3008 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.794 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.7918 -DE/DX = 0.0 ! ! A12 A(9,3,13) 104.6003 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4834 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.7917 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.7941 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.3007 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.2977 -DE/DX = 0.0 ! ! A18 A(10,4,14) 104.6003 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1769 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4926 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3305 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3397 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3107 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3496 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0041 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9946 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9928 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0181 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9853 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9849 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0117 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.043 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 123.5108 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -123.5964 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9662 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.4799 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 56.4128 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0588 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.8241 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -122.7045 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.7043 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.061 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 114.5324 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 122.8243 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -114.4104 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) 0.061 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0425 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9667 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -123.5957 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.4135 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 123.5116 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -56.4792 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0036 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.993 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.994 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:47:44 2018.