Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8692. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.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 1.20212 -0.74785 0.18463 C -0.12095 -1.419 -0.04878 C -0.12095 1.419 0.04878 C 1.20212 0.74786 -0.18463 H 1.46202 -0.86606 1.25941 H 2.00148 -1.2663 -0.37958 H 2.00148 1.2663 0.37958 H 1.46201 0.86606 -1.25941 H -0.08765 2.49971 0.15946 H -0.08764 -2.49971 -0.15944 C -1.27122 0.72793 0.08039 C -1.27122 -0.72793 -0.0804 H -2.23557 -1.20821 -0.22638 H -2.23558 1.2082 0.22638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 estimate D2E/DX2 ! ! R2 R(1,4) 1.5406 estimate D2E/DX2 ! ! R3 R(1,5) 1.1121 estimate D2E/DX2 ! ! R4 R(1,6) 1.1073 estimate D2E/DX2 ! ! R5 R(2,10) 1.0869 estimate D2E/DX2 ! ! R6 R(2,12) 1.3423 estimate D2E/DX2 ! ! R7 R(3,4) 1.5018 estimate D2E/DX2 ! ! R8 R(3,9) 1.0869 estimate D2E/DX2 ! ! R9 R(3,11) 1.3423 estimate D2E/DX2 ! ! R10 R(4,7) 1.1073 estimate D2E/DX2 ! ! R11 R(4,8) 1.1121 estimate D2E/DX2 ! ! R12 R(11,12) 1.4647 estimate D2E/DX2 ! ! R13 R(11,14) 1.0872 estimate D2E/DX2 ! ! R14 R(12,13) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,4) 113.3665 estimate D2E/DX2 ! ! A2 A(2,1,5) 107.9751 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.338 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.5634 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4162 estimate D2E/DX2 ! ! A6 A(5,1,6) 105.901 estimate D2E/DX2 ! ! A7 A(1,2,10) 115.6699 estimate D2E/DX2 ! ! A8 A(1,2,12) 121.9073 estimate D2E/DX2 ! ! A9 A(10,2,12) 122.3975 estimate D2E/DX2 ! ! A10 A(4,3,9) 115.6701 estimate D2E/DX2 ! ! A11 A(4,3,11) 121.9071 estimate D2E/DX2 ! ! A12 A(9,3,11) 122.3975 estimate D2E/DX2 ! ! A13 A(1,4,3) 113.3666 estimate D2E/DX2 ! ! A14 A(1,4,7) 109.4164 estimate D2E/DX2 ! ! A15 A(1,4,8) 109.5633 estimate D2E/DX2 ! ! A16 A(3,4,7) 110.3379 estimate D2E/DX2 ! ! A17 A(3,4,8) 107.975 estimate D2E/DX2 ! ! A18 A(7,4,8) 105.9011 estimate D2E/DX2 ! ! A19 A(3,11,12) 120.6074 estimate D2E/DX2 ! ! A20 A(3,11,14) 122.4024 estimate D2E/DX2 ! ! A21 A(12,11,14) 116.99 estimate D2E/DX2 ! ! A22 A(2,12,11) 120.6073 estimate D2E/DX2 ! ! A23 A(2,12,13) 122.4025 estimate D2E/DX2 ! ! A24 A(11,12,13) 116.9901 estimate D2E/DX2 ! ! D1 D(4,1,2,10) 158.3726 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -23.4142 estimate D2E/DX2 ! ! D3 D(5,1,2,10) -80.0497 estimate D2E/DX2 ! ! D4 D(5,1,2,12) 98.1635 estimate D2E/DX2 ! ! D5 D(6,1,2,10) 35.2557 estimate D2E/DX2 ! ! D6 D(6,1,2,12) -146.5311 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 32.6464 estimate D2E/DX2 ! ! D8 D(2,1,4,7) 156.2693 estimate D2E/DX2 ! ! D9 D(2,1,4,8) -88.0375 estimate D2E/DX2 ! ! D10 D(5,1,4,3) -88.0376 estimate D2E/DX2 ! ! D11 D(5,1,4,7) 35.5853 estimate D2E/DX2 ! ! D12 D(5,1,4,8) 151.2785 estimate D2E/DX2 ! ! D13 D(6,1,4,3) 156.2692 estimate D2E/DX2 ! ! D14 D(6,1,4,7) -80.1078 estimate D2E/DX2 ! ! D15 D(6,1,4,8) 35.5854 estimate D2E/DX2 ! ! D16 D(1,2,12,11) 1.5629 estimate D2E/DX2 ! ! D17 D(1,2,12,13) -178.5882 estimate D2E/DX2 ! ! D18 D(10,2,12,11) 179.6555 estimate D2E/DX2 ! ! D19 D(10,2,12,13) -0.4955 estimate D2E/DX2 ! ! D20 D(9,3,4,1) 158.3713 estimate D2E/DX2 ! ! D21 D(9,3,4,7) 35.2542 estimate D2E/DX2 ! ! D22 D(9,3,4,8) -80.0512 estimate D2E/DX2 ! ! D23 D(11,3,4,1) -23.4145 estimate D2E/DX2 ! ! D24 D(11,3,4,7) -146.5315 estimate D2E/DX2 ! ! D25 D(11,3,4,8) 98.1631 estimate D2E/DX2 ! ! D26 D(4,3,11,12) 1.5632 estimate D2E/DX2 ! ! D27 D(4,3,11,14) -178.5885 estimate D2E/DX2 ! ! D28 D(9,3,11,12) 179.6569 estimate D2E/DX2 ! ! D29 D(9,3,11,14) -0.4947 estimate D2E/DX2 ! ! D30 D(3,11,12,2) 10.6571 estimate D2E/DX2 ! ! D31 D(3,11,12,13) -169.1998 estimate D2E/DX2 ! ! D32 D(14,11,12,2) -169.1993 estimate D2E/DX2 ! ! D33 D(14,11,12,13) 10.9439 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 1.202120 -0.747853 0.184632 2 6 0 -0.120945 -1.418997 -0.048780 3 6 0 -0.120948 1.418998 0.048781 4 6 0 1.202118 0.747855 -0.184633 5 1 0 1.462019 -0.866060 1.259410 6 1 0 2.001484 -1.266295 -0.379582 7 1 0 2.001483 1.266301 0.379577 8 1 0 1.462012 0.866060 -1.259412 9 1 0 -0.087645 2.499708 0.159460 10 1 0 -0.087640 -2.499710 -0.159437 11 6 0 -1.271220 0.727927 0.080393 12 6 0 -1.271219 -0.727930 -0.080396 13 1 0 -2.235573 -1.208209 -0.226378 14 1 0 -2.235575 1.208203 0.226381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501804 0.000000 3 C 2.542481 2.839671 0.000000 4 C 1.540616 2.542479 1.501805 0.000000 5 H 1.112056 2.126705 3.031979 2.181176 0.000000 6 H 1.107295 2.153475 3.449494 2.175728 1.771300 7 H 2.175730 3.449495 2.153475 1.107296 2.368985 8 H 2.181174 3.031974 2.126704 1.112055 3.056911 9 H 3.494393 3.924375 1.086873 2.202471 3.865196 10 H 2.202468 1.086874 3.924377 3.494394 2.661462 11 C 2.882048 2.439078 1.342276 2.487576 3.376606 12 C 2.487578 1.342275 2.439080 2.882048 3.047089 13 H 3.492648 2.132516 3.383721 3.955458 3.999602 14 H 3.955458 3.383719 2.132516 3.492647 4.363705 6 7 8 9 10 6 H 0.000000 7 H 2.643930 0.000000 8 H 2.368981 1.771301 0.000000 9 H 4.340254 2.436021 2.661473 0.000000 10 H 2.436025 4.340255 3.865200 5.009578 0.000000 11 C 3.859934 3.330157 3.047083 2.132208 3.446160 12 C 3.330155 3.859937 3.376601 3.446161 2.132208 13 H 4.240224 4.943989 4.363701 4.302454 2.507204 14 H 4.943986 4.240225 3.999599 2.507203 4.302453 11 12 13 14 11 C 0.000000 12 C 1.464709 0.000000 13 H 2.184653 1.087179 0.000000 14 H 1.087179 2.184652 2.458462 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 -1.202120 -0.747854 -0.184632 2 6 0 0.120946 -1.418997 0.048780 3 6 0 0.120947 1.418998 -0.048781 4 6 0 -1.202118 0.747854 0.184633 5 1 0 -1.462018 -0.866061 -1.259410 6 1 0 -2.001483 -1.266296 0.379582 7 1 0 -2.001484 1.266300 -0.379577 8 1 0 -1.462012 0.866059 1.259412 9 1 0 0.087644 2.499708 -0.159460 10 1 0 0.087641 -2.499710 0.159437 11 6 0 1.271220 0.727928 -0.080393 12 6 0 1.271219 -0.727929 0.080396 13 1 0 2.235574 -1.208208 0.226378 14 1 0 2.235574 1.208204 -0.226381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833308 5.0088232 2.6463486 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 218.3748544954 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= 1.25D-03 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=17066706. 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) = -233.417420313 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47832 -0.44086 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01721 0.08838 0.09755 0.13411 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26643 0.34703 0.42525 Alpha virt. eigenvalues -- 0.48709 0.50164 0.52890 0.54721 0.58423 Alpha virt. eigenvalues -- 0.58821 0.60854 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65612 0.66085 0.71689 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83293 0.85245 0.85692 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04686 1.06102 1.07635 1.16827 1.23548 Alpha virt. eigenvalues -- 1.34780 1.36551 1.41146 1.49501 1.51541 Alpha virt. eigenvalues -- 1.58321 1.62075 1.72415 1.75276 1.85144 Alpha virt. eigenvalues -- 1.87241 1.87531 1.93258 1.96225 2.00912 Alpha virt. eigenvalues -- 2.04286 2.06398 2.16610 2.19666 2.21810 Alpha virt. eigenvalues -- 2.23964 2.33845 2.36175 2.39487 2.51283 Alpha virt. eigenvalues -- 2.54002 2.56761 2.61866 2.67866 2.69151 Alpha virt. eigenvalues -- 2.74928 2.96034 3.20049 4.09492 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39080 4.62034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040181 0.372522 -0.028674 0.362511 0.360145 0.365527 2 C 0.372522 4.922812 -0.037668 -0.028674 -0.041576 -0.030325 3 C -0.028674 -0.037668 4.922812 0.372522 0.001170 0.003499 4 C 0.362511 -0.028674 0.372522 5.040180 -0.035407 -0.032528 5 H 0.360145 -0.041576 0.001170 -0.035407 0.609695 -0.037874 6 H 0.365527 -0.030325 0.003499 -0.032528 -0.037874 0.600977 7 H -0.032528 0.003499 -0.030325 0.365527 -0.009104 0.001299 8 H -0.035407 0.001170 -0.041577 0.360146 0.006398 -0.009104 9 H 0.004289 0.000227 0.361651 -0.055435 -0.000053 -0.000150 10 H -0.055435 0.361650 0.000227 0.004289 0.002231 -0.004140 11 C -0.028926 -0.031665 0.670251 -0.030640 0.003189 0.000788 12 C -0.030640 0.670251 -0.031665 -0.028926 -0.006251 0.002298 13 H 0.006349 -0.049847 0.006189 -0.000089 -0.000180 -0.000145 14 H -0.000089 0.006189 -0.049847 0.006349 0.000013 0.000009 7 8 9 10 11 12 1 C -0.032528 -0.035407 0.004289 -0.055435 -0.028926 -0.030640 2 C 0.003499 0.001170 0.000227 0.361650 -0.031665 0.670251 3 C -0.030325 -0.041577 0.361651 0.000227 0.670251 -0.031665 4 C 0.365527 0.360146 -0.055435 0.004289 -0.030640 -0.028926 5 H -0.009104 0.006398 -0.000053 0.002231 0.003189 -0.006251 6 H 0.001299 -0.009104 -0.000150 -0.004140 0.000788 0.002298 7 H 0.600978 -0.037874 -0.004140 -0.000150 0.002298 0.000788 8 H -0.037874 0.609695 0.002232 -0.000053 -0.006252 0.003189 9 H -0.004140 0.002232 0.604648 0.000012 -0.035668 0.005227 10 H -0.000150 -0.000053 0.000012 0.604649 0.005227 -0.035668 11 C 0.002298 -0.006252 -0.035668 0.005227 4.825975 0.429169 12 C 0.000788 0.003189 0.005227 -0.035668 0.429169 4.825975 13 H 0.000009 0.000013 -0.000167 -0.007567 -0.049163 0.361993 14 H -0.000145 -0.000180 -0.007567 -0.000167 0.361993 -0.049163 13 14 1 C 0.006349 -0.000089 2 C -0.049847 0.006189 3 C 0.006189 -0.049847 4 C -0.000089 0.006349 5 H -0.000180 0.000013 6 H -0.000145 0.000009 7 H 0.000009 -0.000145 8 H 0.000013 -0.000180 9 H -0.000167 -0.007567 10 H -0.007567 -0.000167 11 C -0.049163 0.361993 12 C 0.361993 -0.049163 13 H 0.615759 -0.005758 14 H -0.005758 0.615759 Mulliken charges: 1 1 C -0.299824 2 C -0.118565 3 C -0.118566 4 C -0.299825 5 H 0.147604 6 H 0.139866 7 H 0.139866 8 H 0.147604 9 H 0.124894 10 H 0.124894 11 C -0.116577 12 C -0.116577 13 H 0.122604 14 H 0.122603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012354 2 C 0.006328 3 C 0.006328 4 C -0.012355 11 C 0.006026 12 C 0.006027 Electronic spatial extent (au): = 510.8959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7567 ZZ= -38.5359 XY= 0.0000 XZ= 0.0000 YZ= -0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0652 ZZ= -2.7141 XY= 0.0000 XZ= 0.0000 YZ= -0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6532 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.6965 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.9723 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.4088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9599 YYYY= -298.6346 ZZZZ= -58.1525 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.7688 ZZZX= 0.0000 ZZZY= 1.5734 XXYY= -104.0346 XXZZ= -65.0890 YYZZ= -66.6055 XXYZ= -2.9583 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183748544954D+02 E-N=-9.765344076390D+02 KE= 2.310712735431D+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 0.008398642 -0.000073232 0.004645106 2 6 -0.001483057 -0.004608389 -0.003889193 3 6 -0.001483143 0.004606811 0.003890210 4 6 0.008398664 0.000074083 -0.004645103 5 1 -0.000443517 0.000079327 -0.005051509 6 1 -0.004448315 0.002303577 0.004575317 7 1 -0.004448529 -0.002303909 -0.004575447 8 1 -0.000443285 -0.000079312 0.005051331 9 1 -0.004401916 0.001347437 -0.000328234 10 1 -0.004402017 -0.001346930 0.000327605 11 6 0.001088868 -0.000077716 0.001536250 12 6 0.001089322 0.000078337 -0.001536281 13 1 0.001289073 -0.003306458 0.000440550 14 1 0.001289210 0.003306373 -0.000440603 ------------------------------------------------------------------- Cartesian Forces: Max 0.008398664 RMS 0.003381104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006621483 RMS 0.002402686 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21198 0.21999 0.27767 0.31023 0.31651 Eigenvalues --- 0.32383 0.32383 0.32888 0.32888 0.35141 Eigenvalues --- 0.35141 0.35176 0.35177 0.35487 0.53761 Eigenvalues --- 0.55626 RFO step: Lambda=-2.17012508D-03 EMin= 5.33639062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480783 RMS(Int)= 0.00052475 Iteration 2 RMS(Cart)= 0.00054487 RMS(Int)= 0.00025752 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83800 0.00595 0.00000 0.01764 0.01764 2.85564 R2 2.91134 0.00332 0.00000 0.01026 0.01008 2.92142 R3 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R4 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R5 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R6 2.53653 -0.00177 0.00000 -0.00272 -0.00265 2.53388 R7 2.83800 0.00595 0.00000 0.01764 0.01764 2.85564 R8 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R9 2.53653 -0.00177 0.00000 -0.00272 -0.00265 2.53388 R10 2.09249 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R11 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R12 2.76790 0.00396 0.00000 0.01207 0.01215 2.78005 R13 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R14 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 A1 1.97862 0.00001 0.00000 -0.00629 -0.00682 1.97180 A2 1.88452 0.00056 0.00000 0.00739 0.00774 1.89226 A3 1.92576 -0.00070 0.00000 -0.00308 -0.00308 1.92268 A4 1.91224 0.00014 0.00000 0.00593 0.00591 1.91815 A5 1.90967 0.00066 0.00000 0.00586 0.00616 1.91583 A6 1.84832 -0.00073 0.00000 -0.01002 -0.01009 1.83823 A7 2.01882 0.00546 0.00000 0.03438 0.03414 2.05297 A8 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11303 A9 2.13624 -0.00351 0.00000 -0.02110 -0.02126 2.11498 A10 2.01882 0.00546 0.00000 0.03438 0.03414 2.05297 A11 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A12 2.13624 -0.00351 0.00000 -0.02110 -0.02126 2.11498 A13 1.97862 0.00001 0.00000 -0.00629 -0.00682 1.97180 A14 1.90968 0.00066 0.00000 0.00586 0.00616 1.91584 A15 1.91224 0.00014 0.00000 0.00593 0.00591 1.91815 A16 1.92576 -0.00070 0.00000 -0.00308 -0.00308 1.92268 A17 1.88452 0.00056 0.00000 0.00739 0.00774 1.89226 A18 1.84832 -0.00073 0.00000 -0.01002 -0.01009 1.83823 A19 2.10500 0.00167 0.00000 0.00535 0.00523 2.11022 A20 2.13633 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A21 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A22 2.10499 0.00167 0.00000 0.00535 0.00523 2.11022 A23 2.13633 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A24 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 D1 2.76412 0.00019 0.00000 -0.00080 -0.00039 2.76373 D2 -0.40866 -0.00058 0.00000 -0.03984 -0.03978 -0.44843 D3 -1.39713 0.00078 0.00000 0.00786 0.00814 -1.38899 D4 1.71328 0.00001 0.00000 -0.03117 -0.03125 1.68203 D5 0.61533 -0.00016 0.00000 -0.00157 -0.00120 0.61412 D6 -2.55745 -0.00092 0.00000 -0.04061 -0.04059 -2.59804 D7 0.56979 0.00121 0.00000 0.06009 0.06037 0.63016 D8 2.72741 0.00081 0.00000 0.05602 0.05615 2.78356 D9 -1.53654 0.00039 0.00000 0.05063 0.05084 -1.48570 D10 -1.53655 0.00039 0.00000 0.05063 0.05085 -1.48570 D11 0.62108 -0.00002 0.00000 0.04656 0.04662 0.66770 D12 2.64031 -0.00044 0.00000 0.04116 0.04132 2.68162 D13 2.72741 0.00081 0.00000 0.05602 0.05615 2.78356 D14 -1.39815 0.00041 0.00000 0.05195 0.05192 -1.34622 D15 0.62108 -0.00002 0.00000 0.04656 0.04662 0.66770 D16 0.02728 -0.00014 0.00000 -0.00087 -0.00099 0.02629 D17 -3.11695 0.00058 0.00000 0.03042 0.02981 -3.08714 D18 3.13558 -0.00080 0.00000 -0.04154 -0.04079 3.09479 D19 -0.00865 -0.00008 0.00000 -0.01025 -0.00998 -0.01863 D20 2.76410 0.00019 0.00000 -0.00079 -0.00038 2.76372 D21 0.61530 -0.00016 0.00000 -0.00155 -0.00119 0.61411 D22 -1.39716 0.00078 0.00000 0.00788 0.00815 -1.38900 D23 -0.40866 -0.00058 0.00000 -0.03984 -0.03978 -0.44844 D24 -2.55746 -0.00092 0.00000 -0.04061 -0.04059 -2.59805 D25 1.71327 0.00001 0.00000 -0.03117 -0.03125 1.68202 D26 0.02728 -0.00014 0.00000 -0.00087 -0.00099 0.02629 D27 -3.11696 0.00058 0.00000 0.03043 0.02982 -3.08713 D28 3.13560 -0.00080 0.00000 -0.04156 -0.04080 3.09480 D29 -0.00863 -0.00008 0.00000 -0.01026 -0.00999 -0.01863 D30 0.18600 0.00064 0.00000 0.02403 0.02430 0.21030 D31 -2.95309 -0.00003 0.00000 -0.00555 -0.00558 -2.95867 D32 -2.95308 -0.00003 0.00000 -0.00556 -0.00558 -2.95867 D33 0.19101 -0.00069 0.00000 -0.03514 -0.03546 0.15554 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089509 0.001800 NO RMS Displacement 0.024942 0.001200 NO Predicted change in Energy=-1.135947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205903 -0.747693 0.196069 2 6 0 -0.116866 -1.427626 -0.071347 3 6 0 -0.116869 1.427626 0.071352 4 6 0 1.205900 0.747695 -0.196069 5 1 0 1.442534 -0.854837 1.269022 6 1 0 2.012865 -1.269710 -0.332216 7 1 0 2.012864 1.269716 0.332211 8 1 0 1.442526 0.854837 -1.269023 9 1 0 -0.115766 2.511428 0.173699 10 1 0 -0.115761 -2.511429 -0.173686 11 6 0 -1.260987 0.728923 0.098646 12 6 0 -1.260985 -0.728926 -0.098644 13 1 0 -2.217442 -1.226584 -0.241207 14 1 0 -2.217445 1.226578 0.241209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511138 0.000000 3 C 2.548978 2.858815 0.000000 4 C 1.545948 2.548978 1.511138 0.000000 5 H 1.103949 2.134574 3.012605 2.184169 0.000000 6 H 1.096711 2.151452 3.460384 2.177074 1.749675 7 H 2.177076 3.460385 2.151453 1.096711 2.390945 8 H 2.184168 3.012602 2.134574 1.103949 3.060174 9 H 3.516984 3.946669 1.088625 2.234790 3.867786 10 H 2.234788 1.088625 3.946669 3.516984 2.693323 11 C 2.876705 2.447165 1.340871 2.484500 3.344712 12 C 2.484501 1.340871 2.447165 2.876704 3.032389 13 H 3.484227 2.117000 3.399254 3.952099 3.976734 14 H 3.952100 3.399254 2.117000 3.484227 4.334067 6 7 8 9 10 6 H 0.000000 7 H 2.624909 0.000000 8 H 2.390941 1.749675 0.000000 9 H 4.368527 2.469422 2.693328 0.000000 10 H 2.469422 4.368528 3.867786 5.034856 0.000000 11 C 3.859830 3.326426 3.032384 2.120021 3.447548 12 C 3.326425 3.859831 3.344707 3.447549 2.120021 13 H 4.231506 4.945282 4.334061 4.308355 2.464235 14 H 4.945281 4.231508 3.976730 2.464235 4.308354 11 12 13 14 11 C 0.000000 12 C 1.471138 0.000000 13 H 2.203251 1.087565 0.000000 14 H 1.087565 2.203251 2.500146 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 -1.201797 -0.745956 -0.202536 2 6 0 0.120966 -1.428191 0.058983 3 6 0 0.120994 1.428189 -0.058985 4 6 0 -1.201781 0.745980 0.202537 5 1 0 -1.438428 -0.843803 -1.276377 6 1 0 -2.008764 -1.272522 0.321208 7 1 0 -2.008741 1.272562 -0.321202 8 1 0 -1.438406 0.843828 1.276379 9 1 0 0.119900 2.512837 -0.151943 10 1 0 0.119851 -2.512840 0.151932 11 6 0 1.265106 0.729739 -0.092328 12 6 0 1.265091 -0.729764 0.092330 13 1 0 2.221544 -1.228646 0.230578 14 1 0 2.221568 1.228602 -0.230576 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297945 5.0254318 2.6431222 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 218.1139412066 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= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001399 0.000000 0.000005 Ang= -0.16 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=17066706. 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) = -233.418608771 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 0.000712809 0.000842243 0.000509058 2 6 0.001760872 -0.000968841 -0.000030859 3 6 0.001760975 0.000968554 0.000030790 4 6 0.000712694 -0.000842128 -0.000508973 5 1 -0.000788719 0.000560200 -0.000214828 6 1 0.000366531 0.000382520 -0.000024074 7 1 0.000366559 -0.000382618 0.000024137 8 1 -0.000788743 -0.000560076 0.000214836 9 1 -0.000939293 -0.000383823 0.000531852 10 1 -0.000939326 0.000383899 -0.000532032 11 6 -0.001301601 -0.002747125 -0.001188309 12 6 -0.001301408 0.002747231 0.001188304 13 1 0.000189301 -0.000494535 -0.000201056 14 1 0.000189348 0.000494498 0.000201154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747231 RMS 0.000952847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059910 RMS 0.000496532 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= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5804D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13968 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28133 0.30902 0.31013 Eigenvalues --- 0.32239 0.32383 0.32888 0.33075 0.35139 Eigenvalues --- 0.35141 0.35176 0.35193 0.37441 0.53758 Eigenvalues --- 0.56295 RFO step: Lambda=-2.37332927D-04 EMin= 5.05135238D-03 Quartic linear search produced a step of 0.10542. Iteration 1 RMS(Cart)= 0.02039304 RMS(Int)= 0.00023800 Iteration 2 RMS(Cart)= 0.00026556 RMS(Int)= 0.00007460 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R2 2.92142 -0.00140 0.00106 -0.00655 -0.00557 2.91584 R3 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R4 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R5 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R6 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R7 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R10 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R11 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R12 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R13 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R14 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 A1 1.97180 -0.00007 -0.00072 -0.00597 -0.00698 1.96482 A2 1.89226 0.00000 0.00082 -0.00159 -0.00069 1.89157 A3 1.92268 0.00034 -0.00032 0.00657 0.00632 1.92900 A4 1.91815 -0.00011 0.00062 -0.00211 -0.00146 1.91669 A5 1.91583 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A6 1.83823 0.00028 -0.00106 0.00589 0.00478 1.84302 A7 2.05297 0.00099 0.00360 0.00778 0.01141 2.06438 A8 2.11303 0.00009 -0.00155 -0.00219 -0.00389 2.10913 A9 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10717 A10 2.05297 0.00099 0.00360 0.00778 0.01141 2.06438 A11 2.11302 0.00009 -0.00154 -0.00219 -0.00389 2.10913 A12 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10717 A13 1.97180 -0.00007 -0.00072 -0.00597 -0.00698 1.96482 A14 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A15 1.91815 -0.00011 0.00062 -0.00211 -0.00146 1.91669 A16 1.92268 0.00034 -0.00032 0.00657 0.00632 1.92900 A17 1.89226 0.00000 0.00082 -0.00159 -0.00069 1.89157 A18 1.83823 0.00028 -0.00106 0.00589 0.00479 1.84302 A19 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10942 A20 2.11137 -0.00052 -0.00263 -0.00274 -0.00537 2.10601 A21 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A22 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10942 A23 2.11137 -0.00052 -0.00263 -0.00274 -0.00537 2.10601 A24 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 D1 2.76373 -0.00026 -0.00004 -0.02668 -0.02665 2.73708 D2 -0.44843 -0.00024 -0.00419 -0.02736 -0.03153 -0.47997 D3 -1.38899 -0.00044 0.00086 -0.03442 -0.03354 -1.42253 D4 1.68203 -0.00042 -0.00329 -0.03510 -0.03842 1.64360 D5 0.61412 0.00008 -0.00013 -0.02476 -0.02480 0.58933 D6 -2.59804 0.00010 -0.00428 -0.02544 -0.02968 -2.62772 D7 0.63016 0.00007 0.00636 0.03372 0.04009 0.67025 D8 2.78356 0.00015 0.00592 0.03655 0.04246 2.82602 D9 -1.48570 0.00019 0.00536 0.04133 0.04672 -1.43898 D10 -1.48570 0.00019 0.00536 0.04133 0.04672 -1.43898 D11 0.66770 0.00027 0.00491 0.04415 0.04908 0.71678 D12 2.68162 0.00031 0.00436 0.04893 0.05334 2.73497 D13 2.78356 0.00015 0.00592 0.03655 0.04246 2.82602 D14 -1.34622 0.00022 0.00547 0.03937 0.04482 -1.30141 D15 0.66770 0.00027 0.00491 0.04415 0.04908 0.71678 D16 0.02629 0.00010 -0.00010 0.00963 0.00950 0.03579 D17 -3.08714 -0.00011 0.00314 0.00012 0.00320 -3.08394 D18 3.09479 0.00021 -0.00430 0.00947 0.00528 3.10007 D19 -0.01863 0.00000 -0.00105 -0.00004 -0.00102 -0.01965 D20 2.76372 -0.00026 -0.00004 -0.02668 -0.02664 2.73708 D21 0.61411 0.00008 -0.00013 -0.02475 -0.02479 0.58932 D22 -1.38900 -0.00044 0.00086 -0.03441 -0.03353 -1.42254 D23 -0.44844 -0.00024 -0.00419 -0.02736 -0.03153 -0.47997 D24 -2.59805 0.00010 -0.00428 -0.02543 -0.02968 -2.62773 D25 1.68202 -0.00042 -0.00329 -0.03510 -0.03842 1.64360 D26 0.02629 0.00010 -0.00010 0.00963 0.00949 0.03579 D27 -3.08713 -0.00011 0.00314 0.00012 0.00320 -3.08394 D28 3.09480 0.00021 -0.00430 0.00947 0.00527 3.10007 D29 -0.01863 0.00000 -0.00105 -0.00004 -0.00103 -0.01965 D30 0.21030 -0.00020 0.00256 -0.00019 0.00238 0.21268 D31 -2.95867 -0.00002 -0.00059 0.00895 0.00836 -2.95031 D32 -2.95867 -0.00002 -0.00059 0.00895 0.00836 -2.95031 D33 0.15554 0.00017 -0.00374 0.01808 0.01434 0.16988 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066982 0.001800 NO RMS Displacement 0.020437 0.001200 NO Predicted change in Energy=-1.318603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206530 -0.743344 0.206516 2 6 0 -0.112432 -1.425795 -0.080627 3 6 0 -0.112435 1.425794 0.080631 4 6 0 1.206528 0.743346 -0.206516 5 1 0 1.415945 -0.831571 1.285269 6 1 0 2.027463 -1.266609 -0.296771 7 1 0 2.027461 1.266614 0.296768 8 1 0 1.415939 0.831572 -1.285270 9 1 0 -0.118578 2.507795 0.196771 10 1 0 -0.118573 -2.507796 -0.196765 11 6 0 -1.257935 0.727024 0.104100 12 6 0 -1.257934 -0.727027 -0.104096 13 1 0 -2.210752 -1.228696 -0.257882 14 1 0 -2.210755 1.228690 0.257887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512564 0.000000 3 C 2.541786 2.856145 0.000000 4 C 1.542999 2.541786 1.512565 0.000000 5 H 1.102428 2.134177 2.980402 2.179367 0.000000 6 H 1.095917 2.156666 3.459860 2.173017 1.751018 7 H 2.173017 3.459860 2.156666 1.095917 2.398638 8 H 2.179366 2.980400 2.134177 1.102428 3.061652 9 H 3.510828 3.943364 1.088234 2.243173 3.832878 10 H 2.243172 1.088234 3.943364 3.510828 2.713098 11 C 2.871595 2.445594 1.342014 2.484014 3.312705 12 C 2.484014 1.342014 2.445594 2.871595 3.015111 13 H 3.482679 2.114998 3.400565 3.945807 3.961308 14 H 3.945807 3.400565 2.114998 3.482679 4.295712 6 7 8 9 10 6 H 0.000000 7 H 2.601828 0.000000 8 H 2.398636 1.751018 0.000000 9 H 4.369806 2.481132 2.713099 0.000000 10 H 2.481131 4.369806 3.832877 5.031006 0.000000 11 C 3.863821 3.334982 3.015108 2.116098 3.442779 12 C 3.334981 3.863821 3.312702 3.442779 2.116097 13 H 4.238563 4.949410 4.295709 4.306422 2.452967 14 H 4.949409 4.238564 3.961306 2.452968 4.306421 11 12 13 14 11 C 0.000000 12 C 1.468880 0.000000 13 H 2.205387 1.087743 0.000000 14 H 1.087743 2.205387 2.510929 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 -1.200577 -0.740634 -0.216013 2 6 0 0.118381 -1.426710 0.062374 3 6 0 0.118399 1.426709 -0.062375 4 6 0 -1.200568 0.740648 0.216013 5 1 0 -1.409992 -0.815046 -1.295807 6 1 0 -2.021513 -1.270294 0.280535 7 1 0 -2.021498 1.270318 -0.280532 8 1 0 -1.409979 0.815061 1.295808 9 1 0 0.124546 2.510108 -0.164657 10 1 0 0.124517 -2.510109 0.164653 11 6 0 1.263895 0.728291 -0.094784 12 6 0 1.263886 -0.728306 0.094785 13 1 0 2.216703 -1.231906 0.242138 14 1 0 2.216718 1.231879 -0.242138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415659 5.0269590 2.6530955 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 218.2658037878 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= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001354 0.000000 -0.000002 Ang= -0.16 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=17066706. 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) = -233.418798963 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000490140 0.000200705 -0.000565236 2 6 0.000971271 -0.000333844 0.000304095 3 6 0.000971316 0.000333854 -0.000304076 4 6 -0.000490216 -0.000200778 0.000565152 5 1 -0.000337748 0.000338340 0.000643425 6 1 0.000448052 -0.000177700 -0.000157535 7 1 0.000448060 0.000177717 0.000157586 8 1 -0.000337716 -0.000338272 -0.000643412 9 1 -0.000000017 -0.000164766 0.000299015 10 1 -0.000000017 0.000164746 -0.000299060 11 6 -0.000602377 -0.001281233 -0.000247257 12 6 -0.000602354 0.001281216 0.000247311 13 1 0.000010942 0.000047759 -0.000119122 14 1 0.000010943 -0.000047747 0.000119114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281233 RMS 0.000480362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033299 RMS 0.000247071 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= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3948D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16169 0.20718 Eigenvalues --- 0.21133 0.21999 0.28048 0.31001 0.31663 Eigenvalues --- 0.32383 0.32869 0.32888 0.34531 0.35141 Eigenvalues --- 0.35147 0.35176 0.35212 0.37843 0.53722 Eigenvalues --- 0.55691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54283845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85703 -0.85703 Iteration 1 RMS(Cart)= 0.03194313 RMS(Int)= 0.00056095 Iteration 2 RMS(Cart)= 0.00063365 RMS(Int)= 0.00018012 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R2 2.91584 -0.00049 -0.00478 -0.00040 -0.00535 2.91049 R3 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08377 R4 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R5 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R6 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R7 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R8 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R9 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R10 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R11 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08377 R12 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77162 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 A1 1.96482 0.00004 -0.00598 -0.00400 -0.01073 1.95409 A2 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A3 1.92900 0.00000 0.00541 0.00086 0.00651 1.93551 A4 1.91669 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A5 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A6 1.84302 0.00017 0.00410 0.00228 0.00627 1.84929 A7 2.06438 0.00007 0.00978 0.00012 0.01009 2.07447 A8 2.10913 -0.00003 -0.00334 -0.00350 -0.00724 2.10189 A9 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 A10 2.06438 0.00007 0.00978 0.00012 0.01009 2.07447 A11 2.10913 -0.00003 -0.00334 -0.00350 -0.00724 2.10189 A12 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 A13 1.96482 0.00004 -0.00598 -0.00400 -0.01073 1.95409 A14 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A15 1.91669 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A16 1.92900 0.00000 0.00541 0.00086 0.00650 1.93551 A17 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A18 1.84302 0.00017 0.00410 0.00228 0.00627 1.84929 A19 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A20 2.10601 0.00005 -0.00460 0.00159 -0.00292 2.10309 A21 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A22 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A23 2.10601 0.00005 -0.00460 0.00159 -0.00292 2.10309 A24 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 D1 2.73708 -0.00014 -0.02284 -0.01879 -0.04155 2.69553 D2 -0.47997 -0.00007 -0.02703 -0.01544 -0.04236 -0.52233 D3 -1.42253 -0.00031 -0.02874 -0.02362 -0.05242 -1.47495 D4 1.64360 -0.00023 -0.03293 -0.02027 -0.05322 1.59038 D5 0.58933 -0.00008 -0.02125 -0.02055 -0.04170 0.54763 D6 -2.62772 0.00000 -0.02544 -0.01721 -0.04250 -2.67023 D7 0.67025 0.00012 0.03436 0.02670 0.06102 0.73127 D8 2.82602 0.00010 0.03639 0.02726 0.06358 2.88960 D9 -1.43898 0.00017 0.04004 0.03082 0.07089 -1.36809 D10 -1.43898 0.00017 0.04004 0.03082 0.07089 -1.36809 D11 0.71678 0.00014 0.04206 0.03138 0.07346 0.79024 D12 2.73497 0.00021 0.04572 0.03494 0.08076 2.81573 D13 2.82602 0.00010 0.03639 0.02726 0.06359 2.88960 D14 -1.30141 0.00007 0.03841 0.02782 0.06615 -1.23526 D15 0.71678 0.00014 0.04206 0.03138 0.07346 0.79024 D16 0.03579 -0.00006 0.00814 -0.00723 0.00090 0.03668 D17 -3.08394 -0.00007 0.00274 -0.00042 0.00228 -3.08165 D18 3.10007 0.00002 0.00452 -0.00396 0.00063 3.10070 D19 -0.01965 0.00002 -0.00088 0.00285 0.00202 -0.01763 D20 2.73708 -0.00014 -0.02283 -0.01878 -0.04155 2.69553 D21 0.58932 -0.00008 -0.02125 -0.02055 -0.04169 0.54763 D22 -1.42254 -0.00031 -0.02874 -0.02362 -0.05241 -1.47495 D23 -0.47997 -0.00007 -0.02702 -0.01544 -0.04236 -0.52233 D24 -2.62773 0.00000 -0.02543 -0.01720 -0.04250 -2.67023 D25 1.64360 -0.00023 -0.03293 -0.02027 -0.05322 1.59038 D26 0.03579 -0.00006 0.00814 -0.00723 0.00089 0.03668 D27 -3.08394 -0.00007 0.00274 -0.00042 0.00228 -3.08165 D28 3.10007 0.00002 0.00452 -0.00396 0.00063 3.10070 D29 -0.01965 0.00002 -0.00088 0.00285 0.00202 -0.01763 D30 0.21268 0.00007 0.00204 0.02007 0.02203 0.23471 D31 -2.95031 0.00008 0.00716 0.01343 0.02057 -2.92974 D32 -2.95031 0.00008 0.00716 0.01343 0.02057 -2.92974 D33 0.16988 0.00009 0.01229 0.00679 0.01911 0.18899 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105554 0.001800 NO RMS Displacement 0.032066 0.001200 NO Predicted change in Energy=-9.234222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204569 -0.737112 0.222916 2 6 0 -0.105451 -1.423714 -0.093420 3 6 0 -0.105454 1.423713 0.093423 4 6 0 1.204567 0.737115 -0.222915 5 1 0 1.373015 -0.795542 1.311091 6 1 0 2.045091 -1.265942 -0.240914 7 1 0 2.045089 1.265946 0.240913 8 1 0 1.373011 0.795545 -1.311091 9 1 0 -0.113062 2.503009 0.229910 10 1 0 -0.113056 -2.503009 -0.229910 11 6 0 -1.252175 0.723920 0.117142 12 6 0 -1.252174 -0.723923 -0.117136 13 1 0 -2.201749 -1.225824 -0.289518 14 1 0 -2.201751 1.225818 0.289526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512496 0.000000 3 C 2.530236 2.853550 0.000000 4 C 1.540166 2.530236 1.512496 0.000000 5 H 1.102684 2.133803 2.931498 2.174991 0.000000 6 H 1.096027 2.161361 3.459895 2.172335 1.755472 7 H 2.172335 3.459894 2.161360 1.096027 2.417994 8 H 2.174991 2.931498 2.133803 1.102684 3.067148 9 H 3.497797 3.940019 1.087918 2.249351 3.775952 10 H 2.249351 1.087918 3.940019 3.497797 2.738345 11 C 2.860314 2.443695 1.343593 2.480201 3.259740 12 C 2.480201 1.343593 2.443694 2.860314 2.989411 13 H 3.479143 2.114729 3.400168 3.931991 3.940309 14 H 3.931991 3.400168 2.114729 3.479143 4.231838 6 7 8 9 10 6 H 0.000000 7 H 2.577327 0.000000 8 H 2.417995 1.755472 0.000000 9 H 4.368557 2.487581 2.738344 0.000000 10 H 2.487581 4.368557 3.775951 5.027092 0.000000 11 C 3.867780 3.343809 2.989412 2.115527 3.439638 12 C 3.343810 3.867779 3.259740 3.439638 2.115526 13 H 4.247308 4.952364 4.231838 4.305417 2.448957 14 H 4.952364 4.247308 3.940309 2.448958 4.305417 11 12 13 14 11 C 0.000000 12 C 1.466675 0.000000 13 H 2.206482 1.087802 0.000000 14 H 1.087802 2.206482 2.519096 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 -1.196163 -0.732609 -0.237292 2 6 0 0.113856 -1.425269 0.065553 3 6 0 0.113862 1.425268 -0.065553 4 6 0 -1.196160 0.732614 0.237292 5 1 0 -1.364608 -0.769741 -1.326402 6 1 0 -2.036686 -1.270410 0.216103 7 1 0 -2.036681 1.270418 -0.216103 8 1 0 -1.364605 0.769747 1.326402 9 1 0 0.121471 2.507027 -0.180900 10 1 0 0.121460 -2.507028 0.180903 11 6 0 1.260582 0.726072 -0.102955 12 6 0 1.260579 -0.726077 0.102955 13 1 0 2.210154 -1.231255 0.265487 14 1 0 2.210159 1.231246 -0.265487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529702 5.0397186 2.6714054 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 218.5269786329 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002191 0.000000 -0.000002 Ang= -0.25 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=17066706. 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) = -233.418898377 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000403424 -0.000128941 -0.000857815 2 6 -0.000401539 0.000268755 0.000303880 3 6 -0.000401577 -0.000268602 -0.000303936 4 6 -0.000403369 0.000128845 0.000857781 5 1 0.000129176 0.000194862 0.000522877 6 1 0.000153164 -0.000228322 -0.000064042 7 1 0.000153194 0.000228368 0.000064042 8 1 0.000129170 -0.000194857 -0.000522850 9 1 0.000467793 -0.000027751 0.000110115 10 1 0.000467806 0.000027698 -0.000110048 11 6 0.000203097 0.000503377 -0.000099339 12 6 0.000203020 -0.000503452 0.000099335 13 1 -0.000148246 0.000380634 -0.000095094 14 1 -0.000148265 -0.000380614 0.000095095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857815 RMS 0.000335293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524734 RMS 0.000191631 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 2 3 4 DE= -9.94D-05 DEPred=-9.23D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0730D-01 8.0185D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21002 0.21999 0.27900 0.30978 0.31597 Eigenvalues --- 0.32383 0.32888 0.32921 0.35089 0.35141 Eigenvalues --- 0.35176 0.35183 0.35459 0.37391 0.53663 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70314833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19941 -0.49595 0.29654 Iteration 1 RMS(Cart)= 0.00256649 RMS(Int)= 0.00004292 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85820 -0.00025 -0.00083 0.00044 -0.00036 2.85784 R2 2.91049 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R3 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R4 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R5 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R6 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R7 2.85820 -0.00025 -0.00083 0.00044 -0.00036 2.85784 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R10 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R11 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R12 2.77162 0.00007 0.00043 -0.00011 0.00028 2.77189 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A2 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A3 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A4 1.91387 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A5 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A6 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A7 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A8 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A9 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A10 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A11 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A12 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A13 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A14 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A15 1.91387 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A16 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A17 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A18 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A20 2.10309 0.00043 0.00101 0.00160 0.00259 2.10569 A21 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A22 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A23 2.10309 0.00043 0.00101 0.00160 0.00259 2.10569 A24 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 D1 2.69553 -0.00003 -0.00038 -0.00534 -0.00574 2.68979 D2 -0.52233 0.00006 0.00090 -0.00070 0.00019 -0.52214 D3 -1.47495 -0.00017 -0.00051 -0.00724 -0.00773 -1.48268 D4 1.59038 -0.00008 0.00078 -0.00260 -0.00181 1.58857 D5 0.54763 -0.00012 -0.00096 -0.00617 -0.00716 0.54047 D6 -2.67023 -0.00004 0.00033 -0.00153 -0.00124 -2.67146 D7 0.73127 -0.00003 0.00028 -0.00002 0.00028 0.73156 D8 2.88960 -0.00002 0.00009 0.00081 0.00092 2.89052 D9 -1.36809 -0.00005 0.00028 0.00007 0.00036 -1.36774 D10 -1.36809 -0.00005 0.00028 0.00007 0.00036 -1.36774 D11 0.79024 -0.00004 0.00009 0.00090 0.00099 0.79123 D12 2.81573 -0.00007 0.00029 0.00016 0.00043 2.81616 D13 2.88960 -0.00002 0.00009 0.00081 0.00092 2.89052 D14 -1.23526 0.00000 -0.00010 0.00164 0.00156 -1.23369 D15 0.79024 -0.00004 0.00009 0.00090 0.00099 0.79123 D16 0.03668 -0.00003 -0.00264 0.00150 -0.00113 0.03555 D17 -3.08165 -0.00006 -0.00049 -0.00400 -0.00450 -3.08615 D18 3.10070 0.00001 -0.00144 0.00613 0.00468 3.10538 D19 -0.01763 -0.00002 0.00071 0.00062 0.00132 -0.01631 D20 2.69553 -0.00003 -0.00038 -0.00534 -0.00574 2.68979 D21 0.54763 -0.00012 -0.00096 -0.00617 -0.00716 0.54047 D22 -1.47495 -0.00017 -0.00051 -0.00724 -0.00774 -1.48268 D23 -0.52233 0.00006 0.00090 -0.00070 0.00019 -0.52214 D24 -2.67023 -0.00004 0.00033 -0.00153 -0.00124 -2.67146 D25 1.59038 -0.00008 0.00078 -0.00260 -0.00181 1.58857 D26 0.03668 -0.00003 -0.00264 0.00150 -0.00113 0.03555 D27 -3.08165 -0.00006 -0.00049 -0.00401 -0.00450 -3.08615 D28 3.10070 0.00001 -0.00144 0.00613 0.00468 3.10538 D29 -0.01763 -0.00002 0.00071 0.00062 0.00132 -0.01632 D30 0.23471 0.00002 0.00369 -0.00210 0.00161 0.23632 D31 -2.92974 0.00006 0.00162 0.00335 0.00497 -2.92477 D32 -2.92974 0.00006 0.00162 0.00335 0.00497 -2.92477 D33 0.18899 0.00010 -0.00044 0.00879 0.00833 0.19733 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007273 0.001800 NO RMS Displacement 0.002569 0.001200 NO Predicted change in Energy=-7.189413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203979 -0.736722 0.223584 2 6 0 -0.105813 -1.423578 -0.092230 3 6 0 -0.105816 1.423577 0.092232 4 6 0 1.203977 0.736724 -0.223583 5 1 0 1.372450 -0.791694 1.312673 6 1 0 2.044796 -1.267049 -0.238598 7 1 0 2.044793 1.267052 0.238597 8 1 0 1.372446 0.791697 -1.312673 9 1 0 -0.109804 2.502379 0.232565 10 1 0 -0.109799 -2.502380 -0.232563 11 6 0 -1.252519 0.724010 0.117042 12 6 0 -1.252518 -0.724014 -0.117037 13 1 0 -2.202849 -1.223149 -0.293013 14 1 0 -2.202851 1.223143 0.293020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512305 0.000000 3 C 2.529765 2.853124 0.000000 4 C 1.539805 2.529765 1.512305 0.000000 5 H 1.103412 2.135015 2.929534 2.173598 0.000000 6 H 1.096281 2.161260 3.460354 2.173087 1.756261 7 H 2.173086 3.460354 2.161260 1.096281 2.417462 8 H 2.173598 2.929535 2.135015 1.103412 3.065871 9 H 3.495409 3.939371 1.087898 2.247584 3.770229 10 H 2.247584 1.087898 3.939371 3.495409 2.740668 11 C 2.859978 2.443535 1.343480 2.480033 3.258428 12 C 2.480033 1.343480 2.443535 2.859978 2.989834 13 H 3.479937 2.116139 3.398694 3.930952 3.942986 14 H 3.930952 3.398694 2.116139 3.479937 4.228716 6 7 8 9 10 6 H 0.000000 7 H 2.578640 0.000000 8 H 2.417462 1.756261 0.000000 9 H 4.367251 2.483618 2.740668 0.000000 10 H 2.483618 4.367251 3.770229 5.026326 0.000000 11 C 3.868214 3.343941 2.989834 2.117012 3.440585 12 C 3.343941 3.868214 3.258428 3.440585 2.117012 13 H 4.248220 4.952391 4.228716 4.305418 2.453761 14 H 4.952391 4.248220 3.942987 2.453761 4.305418 11 12 13 14 11 C 0.000000 12 C 1.466822 0.000000 13 H 2.205153 1.087765 0.000000 14 H 1.087765 2.205153 2.515507 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 -1.195866 -0.732222 -0.237913 2 6 0 0.113928 -1.425106 0.064444 3 6 0 0.113925 1.425106 -0.064443 4 6 0 -1.195867 0.732220 0.237912 5 1 0 -1.364335 -0.765939 -1.327867 6 1 0 -2.036682 -1.271466 0.213835 7 1 0 -2.036684 1.271462 -0.213836 8 1 0 -1.364337 0.765937 1.327866 9 1 0 0.117911 2.506440 -0.183705 10 1 0 0.117916 -2.506440 0.183706 11 6 0 1.260630 0.726159 -0.102894 12 6 0 1.260631 -0.726156 0.102894 13 1 0 2.210963 -1.228627 0.269100 14 1 0 2.210961 1.228631 -0.269100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545966 5.0394573 2.6722128 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 218.5392094360 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000000 -0.000002 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418910097 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000105259 0.000005347 -0.000040139 2 6 -0.000188316 0.000105504 0.000034652 3 6 -0.000188329 -0.000105450 -0.000034634 4 6 -0.000105249 -0.000005376 0.000040116 5 1 0.000015919 -0.000015313 0.000133383 6 1 0.000018439 -0.000077774 -0.000017107 7 1 0.000018429 0.000077785 0.000017103 8 1 0.000015926 0.000015302 -0.000133384 9 1 0.000148837 -0.000002970 -0.000011340 10 1 0.000148846 0.000002956 0.000011361 11 6 0.000162213 0.000291154 0.000133025 12 6 0.000162175 -0.000291172 -0.000133019 13 1 -0.000051811 0.000111074 -0.000009900 14 1 -0.000051818 -0.000111066 0.000009884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291172 RMS 0.000109470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151275 RMS 0.000064211 Search for a local minimum. Step number 5 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 2 3 4 5 DE= -1.17D-05 DEPred=-7.19D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3485D+00 7.2686D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09206 0.09330 0.09681 0.12029 Eigenvalues --- 0.12772 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28080 0.30977 0.31628 Eigenvalues --- 0.32383 0.32410 0.32888 0.33339 0.35141 Eigenvalues --- 0.35141 0.35176 0.35214 0.37297 0.53661 Eigenvalues --- 0.56024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25368472D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13305 0.02199 -0.33376 0.17872 Iteration 1 RMS(Cart)= 0.00225360 RMS(Int)= 0.00002038 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R2 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R3 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R4 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R5 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R6 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R9 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R10 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R11 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R12 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A2 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A3 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A4 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A5 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A6 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A7 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A8 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A9 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A10 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A11 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A12 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A13 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A14 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A15 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A16 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A17 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A18 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A19 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A20 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A21 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A22 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A23 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A24 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 D1 2.68979 -0.00002 -0.00244 -0.00107 -0.00352 2.68627 D2 -0.52214 -0.00001 -0.00091 -0.00100 -0.00192 -0.52406 D3 -1.48268 0.00000 -0.00316 -0.00046 -0.00361 -1.48630 D4 1.58857 0.00001 -0.00163 -0.00039 -0.00201 1.58656 D5 0.54047 -0.00003 -0.00299 -0.00043 -0.00343 0.53704 D6 -2.67146 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D7 0.73156 0.00005 0.00233 0.00138 0.00373 0.73529 D8 2.89052 0.00001 0.00239 0.00072 0.00313 2.89365 D9 -1.36774 0.00003 0.00269 0.00091 0.00360 -1.36414 D10 -1.36774 0.00003 0.00269 0.00091 0.00360 -1.36414 D11 0.79123 -0.00001 0.00275 0.00025 0.00300 0.79423 D12 2.81616 0.00001 0.00305 0.00043 0.00347 2.81962 D13 2.89052 0.00001 0.00239 0.00072 0.00313 2.89365 D14 -1.23369 -0.00003 0.00245 0.00006 0.00253 -1.23117 D15 0.79123 -0.00001 0.00275 0.00025 0.00300 0.79423 D16 0.03555 -0.00003 -0.00171 -0.00005 -0.00176 0.03379 D17 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D18 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D19 -0.01631 0.00000 0.00067 -0.00021 0.00046 -0.01586 D20 2.68979 -0.00002 -0.00244 -0.00107 -0.00352 2.68627 D21 0.54047 -0.00003 -0.00299 -0.00043 -0.00343 0.53704 D22 -1.48268 0.00000 -0.00316 -0.00046 -0.00361 -1.48629 D23 -0.52214 -0.00001 -0.00091 -0.00100 -0.00192 -0.52406 D24 -2.67146 -0.00002 -0.00145 -0.00036 -0.00182 -2.67328 D25 1.58857 0.00001 -0.00163 -0.00039 -0.00201 1.58656 D26 0.03555 -0.00003 -0.00171 -0.00005 -0.00176 0.03379 D27 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D28 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D29 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D30 0.23632 0.00007 0.00320 0.00063 0.00385 0.24017 D31 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D32 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D33 0.19733 0.00001 0.00151 0.00107 0.00258 0.19990 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006526 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-1.718168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203493 -0.736304 0.224863 2 6 0 -0.105618 -1.423476 -0.092479 3 6 0 -0.105621 1.423476 0.092482 4 6 0 1.203491 0.736306 -0.224862 5 1 0 1.370226 -0.789346 1.314607 6 1 0 2.044971 -1.267663 -0.235145 7 1 0 2.044968 1.267666 0.235144 8 1 0 1.370222 0.789349 -1.314607 9 1 0 -0.107798 2.502069 0.234308 10 1 0 -0.107793 -2.502070 -0.234306 11 6 0 -1.252169 0.723933 0.118328 12 6 0 -1.252167 -0.723937 -0.118323 13 1 0 -2.202865 -1.221656 -0.296280 14 1 0 -2.202867 1.221651 0.296287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512178 0.000000 3 C 2.529022 2.852954 0.000000 4 C 1.539750 2.529022 1.512178 0.000000 5 H 1.103701 2.135445 2.927164 2.173794 0.000000 6 H 1.096373 2.160940 3.460435 2.173496 1.756644 7 H 2.173496 3.460435 2.160940 1.096373 2.419053 8 H 2.173794 2.927165 2.135445 1.103701 3.066764 9 H 3.493799 3.939124 1.087880 2.246828 3.766299 10 H 2.246828 1.087880 3.939124 3.493799 2.741731 11 C 2.859006 2.443437 1.343354 2.479555 3.255465 12 C 2.479555 1.343354 2.443437 2.859006 2.989065 13 H 3.480004 2.116769 3.397983 3.929628 3.943200 14 H 3.929628 3.397983 2.116769 3.480004 4.224698 6 7 8 9 10 6 H 0.000000 7 H 2.578578 0.000000 8 H 2.419053 1.756644 0.000000 9 H 4.366426 2.481563 2.741731 0.000000 10 H 2.481563 4.366426 3.766299 5.026032 0.000000 11 C 3.868142 3.343711 2.989065 2.117735 3.441081 12 C 3.343711 3.868142 3.255465 3.441081 2.117735 13 H 4.248525 4.952093 4.224699 4.305457 2.456140 14 H 4.952093 4.248525 3.943200 2.456140 4.305457 11 12 13 14 11 C 0.000000 12 C 1.467082 0.000000 13 H 2.204777 1.087759 0.000000 14 H 1.087759 2.204777 2.514137 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 -1.195366 -0.731705 -0.239411 2 6 0 0.113746 -1.425029 0.064251 3 6 0 0.113744 1.425029 -0.064251 4 6 0 -1.195367 0.731703 0.239411 5 1 0 -1.362098 -0.763139 -1.329993 6 1 0 -2.036843 -1.272078 0.209974 7 1 0 -2.036845 1.272074 -0.209974 8 1 0 -1.362099 0.763137 1.329993 9 1 0 0.115919 2.506222 -0.184672 10 1 0 0.115923 -2.506221 0.184672 11 6 0 1.260293 0.726139 -0.103954 12 6 0 1.260294 -0.726137 0.103954 13 1 0 2.210992 -1.227284 0.272013 14 1 0 2.210990 1.227288 -0.272013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548301 5.0408604 2.6736287 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 218.5574887305 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000044860 0.000043856 0.000053577 2 6 -0.000053590 -0.000003537 -0.000023782 3 6 -0.000053588 0.000003546 0.000023781 4 6 0.000044863 -0.000043852 -0.000053572 5 1 -0.000010281 0.000001112 -0.000033912 6 1 -0.000006990 -0.000006441 0.000005869 7 1 -0.000006993 0.000006440 -0.000005873 8 1 -0.000010284 -0.000001121 0.000033911 9 1 0.000000075 0.000007489 -0.000005761 10 1 0.000000076 -0.000007490 0.000005766 11 6 0.000030062 0.000092091 0.000009950 12 6 0.000030058 -0.000092092 -0.000009952 13 1 -0.000004133 0.000007439 -0.000002031 14 1 -0.000004135 -0.000007440 0.000002028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092092 RMS 0.000031838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070770 RMS 0.000014009 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3485D+00 4.8201D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02346 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12291 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20941 0.21999 0.28061 0.30975 0.31660 Eigenvalues --- 0.32383 0.32888 0.32981 0.33234 0.35140 Eigenvalues --- 0.35141 0.35176 0.35215 0.38150 0.53657 Eigenvalues --- 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67093761D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25487 -0.28619 0.01586 0.05125 -0.03579 Iteration 1 RMS(Cart)= 0.00077383 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R2 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R3 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R4 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R5 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R12 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A2 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A3 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A4 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A5 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A6 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A7 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A8 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A9 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A10 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A11 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A12 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A13 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A16 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A17 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A18 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A21 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D2 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52510 D3 -1.48630 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D4 1.58656 0.00000 -0.00101 -0.00020 -0.00120 1.58536 D5 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D6 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D7 0.73529 0.00001 0.00143 0.00011 0.00154 0.73683 D8 2.89365 0.00000 0.00130 0.00017 0.00147 2.89512 D9 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36246 D10 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36246 D11 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D12 2.81962 0.00000 0.00153 0.00027 0.00181 2.82143 D13 2.89365 0.00000 0.00130 0.00017 0.00147 2.89512 D14 -1.23117 0.00000 0.00118 0.00023 0.00140 -1.22977 D15 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D16 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D17 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D18 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D19 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D20 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D21 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D22 -1.48629 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D23 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52510 D24 -2.67328 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D25 1.58656 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D26 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D27 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D28 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D29 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D30 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D31 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D32 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D33 0.19990 0.00000 0.00061 0.00006 0.00068 0.20058 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002591 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.103508D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203445 -0.736132 0.225279 2 6 0 -0.105484 -1.423473 -0.092802 3 6 0 -0.105487 1.423472 0.092805 4 6 0 1.203443 0.736134 -0.225279 5 1 0 1.369243 -0.788472 1.315148 6 1 0 2.045289 -1.267730 -0.233774 7 1 0 2.045287 1.267734 0.233772 8 1 0 1.369239 0.788474 -1.315148 9 1 0 -0.107522 2.502022 0.235021 10 1 0 -0.107517 -2.502023 -0.235018 11 6 0 -1.252017 0.723934 0.118684 12 6 0 -1.252016 -0.723938 -0.118679 13 1 0 -2.202715 -1.221460 -0.297186 14 1 0 -2.202717 1.221454 0.297192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 2.852989 0.000000 4 C 1.539666 2.528783 1.512252 0.000000 5 H 1.103649 2.135502 2.926029 2.173667 0.000000 6 H 1.096371 2.161007 3.460500 2.173534 1.756669 7 H 2.173534 3.460500 2.161007 1.096371 2.419585 8 H 2.173667 2.926029 2.135502 1.103649 3.066792 9 H 3.493475 3.939160 1.087887 2.246967 3.764951 10 H 2.246967 1.087887 3.939160 3.493475 2.742278 11 C 2.858750 2.443486 1.343337 2.479464 3.254213 12 C 2.479464 1.343337 2.443486 2.858750 2.988481 13 H 3.480005 2.116828 3.397959 3.929282 3.942840 14 H 3.929282 3.397959 2.116828 3.480006 4.223143 6 7 8 9 10 6 H 0.000000 7 H 2.578213 0.000000 8 H 2.419585 1.756669 0.000000 9 H 4.366394 2.481542 2.742278 0.000000 10 H 2.481542 4.366394 3.764951 5.026072 0.000000 11 C 3.868228 3.343827 2.988481 2.117781 3.441189 12 C 3.343827 3.868228 3.254213 3.441189 2.117781 13 H 4.248730 4.952123 4.223143 4.305507 2.456331 14 H 4.952123 4.248730 3.942840 2.456331 4.305507 11 12 13 14 11 C 0.000000 12 C 1.467200 0.000000 13 H 2.204843 1.087760 0.000000 14 H 1.087760 2.204843 2.514183 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 -1.195264 -0.731482 -0.239955 2 6 0 0.113665 -1.425044 0.064321 3 6 0 0.113664 1.425044 -0.064320 4 6 0 -1.195265 0.731481 0.239955 5 1 0 -1.361061 -0.762017 -1.330651 6 1 0 -2.037108 -1.272155 0.208376 7 1 0 -2.037109 1.272153 -0.208376 8 1 0 -1.361062 0.762016 1.330651 9 1 0 0.115698 2.506222 -0.184940 10 1 0 0.115700 -2.506221 0.184940 11 6 0 1.260195 0.726165 -0.104181 12 6 0 1.260196 -0.726164 0.104181 13 1 0 2.210896 -1.227155 0.272704 14 1 0 2.210895 1.227157 -0.272704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411556 2.6739993 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 218.5609438883 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= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 0.000018443 0.000010491 0.000007222 2 6 -0.000016722 -0.000000067 0.000000841 3 6 -0.000016723 0.000000069 -0.000000841 4 6 0.000018444 -0.000010489 -0.000007220 5 1 -0.000001362 -0.000002025 -0.000004230 6 1 -0.000005572 0.000000649 0.000001001 7 1 -0.000005573 -0.000000649 -0.000001003 8 1 -0.000001363 0.000002021 0.000004230 9 1 -0.000001312 -0.000000254 -0.000003142 10 1 -0.000001312 0.000000254 0.000003144 11 6 0.000007808 0.000016653 0.000001031 12 6 0.000007807 -0.000016652 -0.000001033 13 1 -0.000001281 0.000001992 0.000001833 14 1 -0.000001281 -0.000001992 -0.000001833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018444 RMS 0.000007556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012449 RMS 0.000003239 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -6.54D-08 DEPred=-5.10D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.20D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08890 0.09322 0.09411 0.12022 Eigenvalues --- 0.12095 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28049 0.30975 0.31379 Eigenvalues --- 0.32331 0.32383 0.32888 0.33382 0.35037 Eigenvalues --- 0.35141 0.35162 0.35176 0.35456 0.53655 Eigenvalues --- 0.54560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07341 -0.08595 0.00893 -0.00362 0.00724 Iteration 1 RMS(Cart)= 0.00021303 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R2 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R3 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R4 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R5 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R12 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A3 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A4 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A5 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A8 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A9 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A10 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A16 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A17 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A18 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D2 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D3 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D4 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D5 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D6 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D7 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D8 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D9 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D10 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D11 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D12 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D13 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D14 -1.22977 0.00000 -0.00041 -0.00005 -0.00047 -1.23023 D15 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D16 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D17 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D18 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D19 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D20 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D21 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D22 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D23 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D24 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D25 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D26 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D27 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D28 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D29 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D30 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D31 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D32 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D33 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.791804D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0879 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3433 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1036 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4672 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.4323 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.8645 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5317 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9451 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.9697 -DE/DX = 0.0 ! ! A7 A(1,2,10) 118.6676 -DE/DX = 0.0 ! ! A8 A(1,2,12) 120.4049 -DE/DX = 0.0 ! ! A9 A(10,2,12) 120.8079 -DE/DX = 0.0 ! ! A10 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4049 -DE/DX = 0.0 ! ! A12 A(9,3,11) 120.8079 -DE/DX = 0.0 ! ! A13 A(1,4,3) 111.9048 -DE/DX = 0.0 ! ! A14 A(1,4,7) 109.9451 -DE/DX = 0.0 ! ! A15 A(1,4,8) 109.5317 -DE/DX = 0.0 ! ! A16 A(3,4,7) 110.8645 -DE/DX = 0.0 ! ! A17 A(3,4,8) 108.4323 -DE/DX = 0.0 ! ! A18 A(7,4,8) 105.9697 -DE/DX = 0.0 ! ! A19 A(3,11,12) 120.7151 -DE/DX = 0.0 ! ! A20 A(3,11,14) 120.7261 -DE/DX = 0.0 ! ! A21 A(12,11,14) 118.5487 -DE/DX = 0.0 ! ! A22 A(2,12,11) 120.7151 -DE/DX = 0.0 ! ! A23 A(2,12,13) 120.7261 -DE/DX = 0.0 ! ! A24 A(11,12,13) 118.5487 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 153.8573 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -30.0857 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -85.2227 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) 90.8342 -DE/DX = 0.0 ! ! D5 D(6,1,2,10) 30.7147 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -153.2283 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 42.2171 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 165.8783 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -78.0635 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -78.0635 -DE/DX = 0.0 ! ! D11 D(5,1,4,7) 45.5978 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 161.656 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 165.8783 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -70.4605 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) 45.5978 -DE/DX = 0.0 ! ! D16 D(1,2,12,11) 1.9342 -DE/DX = 0.0 ! ! D17 D(1,2,12,13) -176.8888 -DE/DX = 0.0 ! ! D18 D(10,2,12,11) 177.9059 -DE/DX = 0.0 ! ! D19 D(10,2,12,13) -0.917 -DE/DX = 0.0 ! ! D20 D(9,3,4,1) 153.8573 -DE/DX = 0.0 ! ! D21 D(9,3,4,7) 30.7147 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -85.2227 -DE/DX = 0.0 ! ! D23 D(11,3,4,1) -30.0857 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -153.2283 -DE/DX = 0.0 ! ! D25 D(11,3,4,8) 90.8342 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) 1.9342 -DE/DX = 0.0 ! ! D27 D(4,3,11,14) -176.8888 -DE/DX = 0.0 ! ! D28 D(9,3,11,12) 177.9059 -DE/DX = 0.0 ! ! D29 D(9,3,11,14) -0.917 -DE/DX = 0.0 ! ! D30 D(3,11,12,2) 13.7962 -DE/DX = 0.0 ! ! D31 D(3,11,12,13) -167.3556 -DE/DX = 0.0 ! ! D32 D(14,11,12,2) -167.3556 -DE/DX = 0.0 ! ! D33 D(14,11,12,13) 11.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203445 -0.736132 0.225279 2 6 0 -0.105484 -1.423473 -0.092802 3 6 0 -0.105487 1.423472 0.092805 4 6 0 1.203443 0.736134 -0.225279 5 1 0 1.369243 -0.788472 1.315148 6 1 0 2.045289 -1.267730 -0.233774 7 1 0 2.045287 1.267734 0.233772 8 1 0 1.369239 0.788474 -1.315148 9 1 0 -0.107522 2.502022 0.235021 10 1 0 -0.107517 -2.502023 -0.235018 11 6 0 -1.252017 0.723934 0.118684 12 6 0 -1.252016 -0.723938 -0.118679 13 1 0 -2.202715 -1.221460 -0.297186 14 1 0 -2.202717 1.221454 0.297192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 2.852989 0.000000 4 C 1.539666 2.528783 1.512252 0.000000 5 H 1.103649 2.135502 2.926029 2.173667 0.000000 6 H 1.096371 2.161007 3.460500 2.173534 1.756669 7 H 2.173534 3.460500 2.161007 1.096371 2.419585 8 H 2.173667 2.926029 2.135502 1.103649 3.066792 9 H 3.493475 3.939160 1.087887 2.246967 3.764951 10 H 2.246967 1.087887 3.939160 3.493475 2.742278 11 C 2.858750 2.443486 1.343337 2.479464 3.254213 12 C 2.479464 1.343337 2.443486 2.858750 2.988481 13 H 3.480005 2.116828 3.397959 3.929282 3.942840 14 H 3.929282 3.397959 2.116828 3.480006 4.223143 6 7 8 9 10 6 H 0.000000 7 H 2.578213 0.000000 8 H 2.419585 1.756669 0.000000 9 H 4.366394 2.481542 2.742278 0.000000 10 H 2.481542 4.366394 3.764951 5.026072 0.000000 11 C 3.868228 3.343827 2.988481 2.117781 3.441189 12 C 3.343827 3.868228 3.254213 3.441189 2.117781 13 H 4.248730 4.952123 4.223143 4.305507 2.456331 14 H 4.952123 4.248730 3.942840 2.456331 4.305507 11 12 13 14 11 C 0.000000 12 C 1.467200 0.000000 13 H 2.204843 1.087760 0.000000 14 H 1.087760 2.204843 2.514183 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 -1.195264 -0.731482 -0.239955 2 6 0 0.113665 -1.425044 0.064321 3 6 0 0.113664 1.425044 -0.064320 4 6 0 -1.195265 0.731481 0.239955 5 1 0 -1.361061 -0.762017 -1.330651 6 1 0 -2.037108 -1.272155 0.208376 7 1 0 -2.037109 1.272153 -0.208376 8 1 0 -1.361062 0.762016 1.330651 9 1 0 0.115698 2.506222 -0.184940 10 1 0 0.115700 -2.506221 0.184940 11 6 0 1.260195 0.726165 -0.104181 12 6 0 1.260196 -0.726164 0.104181 13 1 0 2.210896 -1.227155 0.272704 14 1 0 2.210895 1.227157 -0.272704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411556 2.6739993 ********************************************************************** 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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.371965 -0.028050 0.372943 0.359874 0.364904 2 C 0.371965 4.934232 -0.039849 -0.028050 -0.041263 -0.029602 3 C -0.028050 -0.039849 4.934232 0.371965 0.001472 0.003799 4 C 0.372943 -0.028050 0.371965 5.031065 -0.036899 -0.032908 5 H 0.359874 -0.041263 0.001472 -0.036899 0.606490 -0.037742 6 H 0.364904 -0.029602 0.003799 -0.032908 -0.037742 0.599606 7 H -0.032908 0.003799 -0.029602 0.364904 -0.006978 -0.000081 8 H -0.036899 0.001472 -0.041263 0.359874 0.006698 -0.006978 9 H 0.003777 0.000278 0.361438 -0.051529 0.000035 -0.000140 10 H -0.051529 0.361438 0.000278 0.003777 0.002543 -0.004162 11 C -0.027372 -0.032211 0.665112 -0.035436 0.003809 0.000777 12 C -0.035436 0.665112 -0.032211 -0.027372 -0.007369 0.003142 13 H 0.006482 -0.050021 0.005827 -0.000093 -0.000178 -0.000148 14 H -0.000093 0.005827 -0.050021 0.006482 0.000007 0.000009 7 8 9 10 11 12 1 C -0.032908 -0.036899 0.003777 -0.051529 -0.027372 -0.035436 2 C 0.003799 0.001472 0.000278 0.361438 -0.032211 0.665112 3 C -0.029602 -0.041263 0.361438 0.000278 0.665112 -0.032211 4 C 0.364904 0.359874 -0.051529 0.003777 -0.035436 -0.027372 5 H -0.006978 0.006698 0.000035 0.002543 0.003809 -0.007369 6 H -0.000081 -0.006978 -0.000140 -0.004162 0.000777 0.003142 7 H 0.599606 -0.037742 -0.004162 -0.000140 0.003142 0.000777 8 H -0.037742 0.606490 0.002543 0.000035 -0.007369 0.003809 9 H -0.004162 0.002543 0.600692 0.000013 -0.035830 0.005068 10 H -0.000140 0.000035 0.000013 0.600692 0.005068 -0.035830 11 C 0.003142 -0.007369 -0.035830 0.005068 4.826546 0.435981 12 C 0.000777 0.003809 0.005068 -0.035830 0.435981 4.826546 13 H 0.000009 0.000007 -0.000167 -0.008026 -0.047882 0.361585 14 H -0.000148 -0.000178 -0.008026 -0.000167 0.361585 -0.047882 13 14 1 C 0.006482 -0.000093 2 C -0.050021 0.005827 3 C 0.005827 -0.050021 4 C -0.000093 0.006482 5 H -0.000178 0.000007 6 H -0.000148 0.000009 7 H 0.000009 -0.000148 8 H 0.000007 -0.000178 9 H -0.000167 -0.008026 10 H -0.008026 -0.000167 11 C -0.047882 0.361585 12 C 0.361585 -0.047882 13 H 0.614979 -0.005102 14 H -0.005102 0.614979 Mulliken charges: 1 1 C -0.298724 2 C -0.123125 3 C -0.123125 4 C -0.298724 5 H 0.149503 6 H 0.139524 7 H 0.139524 8 H 0.149503 9 H 0.126011 10 H 0.126011 11 C -0.115919 12 C -0.115919 13 H 0.122730 14 H 0.122730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C 0.002886 3 C 0.002886 4 C -0.009696 11 C 0.006810 12 C 0.006810 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609438883D+02 E-N=-9.769113307178D+02 KE= 2.310703020329D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RB3LYP|6-31G(d)|C6H8|DK1814|02-Feb -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,1.2034447012,-0.73613216,0.22527946 76|C,-0.105483585,-1.4234729399,-0.0928024559|C,-0.1054865861,1.423472 0981,0.0928051517|C,1.203442647,0.7361342556,-0.2252792241|H,1.3692431 181,-0.7884715549,1.3151475642|H,2.0452892036,-1.2677304616,-0.2337737 439|H,2.0452867942,1.267734413,0.2337724983|H,1.3692389789,0.788474112 8,-1.3151476151|H,-0.1075219804,2.5020217416,0.2350205322|H,-0.1075168 221,-2.5020225711,-0.2350179527|C,-1.2520171054,0.7239344495,0.1186838 918|C,-1.2520157228,-0.7239378626,-0.1186789119|H,-2.2027152487,-1.221 4597585,-0.2971856162|H,-2.2027173927,1.221454238,0.297192414||Version =EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.602e-009|RMSF=7.556 e-006|Dipole=0.1485154,0.0000002,-0.0000002|Quadrupole=1.1522421,0.893 4729,-2.045715,0.0000006,-0.0000035,0.3573461|PG=C01 [X(C6H8)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 12:34:52 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2034447012,-0.73613216,0.2252794676 C,0,-0.105483585,-1.4234729399,-0.0928024559 C,0,-0.1054865861,1.4234720981,0.0928051517 C,0,1.203442647,0.7361342556,-0.2252792241 H,0,1.3692431181,-0.7884715549,1.3151475642 H,0,2.0452892036,-1.2677304616,-0.2337737439 H,0,2.0452867942,1.267734413,0.2337724983 H,0,1.3692389789,0.7884741128,-1.3151476151 H,0,-0.1075219804,2.5020217416,0.2350205322 H,0,-0.1075168221,-2.5020225711,-0.2350179527 C,0,-1.2520171054,0.7239344495,0.1186838918 C,0,-1.2520157228,-0.7239378626,-0.1186789119 H,0,-2.2027152487,-1.2214597585,-0.2971856162 H,0,-2.2027173927,1.221454238,0.297192414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5397 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.4323 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.8645 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5317 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.9451 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.9697 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 118.6676 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 120.4049 calculate D2E/DX2 analytically ! ! A9 A(10,2,12) 120.8079 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 120.8079 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 109.5317 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 110.8645 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 108.4323 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 105.9697 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 120.7261 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 118.5487 calculate D2E/DX2 analytically ! ! A22 A(2,12,11) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(2,12,13) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(11,12,13) 118.5487 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 153.8573 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -30.0857 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -85.2227 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) 90.8342 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,10) 30.7147 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) -153.2283 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 42.2171 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 165.8783 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -78.0635 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) -78.0635 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,7) 45.5978 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 161.656 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) 165.8783 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,7) -70.4605 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) 45.5978 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,11) 1.9342 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,13) -176.8888 calculate D2E/DX2 analytically ! ! D18 D(10,2,12,11) 177.9059 calculate D2E/DX2 analytically ! ! D19 D(10,2,12,13) -0.917 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,1) 153.8573 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,7) 30.7147 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,8) -85.2227 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,1) -30.0857 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,7) -153.2283 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,8) 90.8342 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) 1.9342 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,14) -176.8888 calculate D2E/DX2 analytically ! ! D28 D(9,3,11,12) 177.9059 calculate D2E/DX2 analytically ! ! D29 D(9,3,11,14) -0.917 calculate D2E/DX2 analytically ! ! D30 D(3,11,12,2) 13.7962 calculate D2E/DX2 analytically ! ! D31 D(3,11,12,13) -167.3556 calculate D2E/DX2 analytically ! ! D32 D(14,11,12,2) -167.3556 calculate D2E/DX2 analytically ! ! D33 D(14,11,12,13) 11.4925 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 1.203445 -0.736132 0.225279 2 6 0 -0.105484 -1.423473 -0.092802 3 6 0 -0.105487 1.423472 0.092805 4 6 0 1.203443 0.736134 -0.225279 5 1 0 1.369243 -0.788472 1.315148 6 1 0 2.045289 -1.267730 -0.233774 7 1 0 2.045287 1.267734 0.233772 8 1 0 1.369239 0.788474 -1.315148 9 1 0 -0.107522 2.502022 0.235021 10 1 0 -0.107517 -2.502023 -0.235018 11 6 0 -1.252017 0.723934 0.118684 12 6 0 -1.252016 -0.723938 -0.118679 13 1 0 -2.202715 -1.221460 -0.297186 14 1 0 -2.202717 1.221454 0.297192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 2.852989 0.000000 4 C 1.539666 2.528783 1.512252 0.000000 5 H 1.103649 2.135502 2.926029 2.173667 0.000000 6 H 1.096371 2.161007 3.460500 2.173534 1.756669 7 H 2.173534 3.460500 2.161007 1.096371 2.419585 8 H 2.173667 2.926029 2.135502 1.103649 3.066792 9 H 3.493475 3.939160 1.087887 2.246967 3.764951 10 H 2.246967 1.087887 3.939160 3.493475 2.742278 11 C 2.858750 2.443486 1.343337 2.479464 3.254213 12 C 2.479464 1.343337 2.443486 2.858750 2.988481 13 H 3.480005 2.116828 3.397959 3.929282 3.942840 14 H 3.929282 3.397959 2.116828 3.480006 4.223143 6 7 8 9 10 6 H 0.000000 7 H 2.578213 0.000000 8 H 2.419585 1.756669 0.000000 9 H 4.366394 2.481542 2.742278 0.000000 10 H 2.481542 4.366394 3.764951 5.026072 0.000000 11 C 3.868228 3.343827 2.988481 2.117781 3.441189 12 C 3.343827 3.868228 3.254213 3.441189 2.117781 13 H 4.248730 4.952123 4.223143 4.305507 2.456331 14 H 4.952123 4.248730 3.942840 2.456331 4.305507 11 12 13 14 11 C 0.000000 12 C 1.467200 0.000000 13 H 2.204843 1.087760 0.000000 14 H 1.087760 2.204843 2.514183 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 -1.195264 -0.731482 -0.239955 2 6 0 0.113665 -1.425044 0.064321 3 6 0 0.113664 1.425044 -0.064320 4 6 0 -1.195265 0.731481 0.239955 5 1 0 -1.361061 -0.762017 -1.330651 6 1 0 -2.037108 -1.272155 0.208376 7 1 0 -2.037109 1.272153 -0.208376 8 1 0 -1.361062 0.762016 1.330651 9 1 0 0.115698 2.506222 -0.184940 10 1 0 0.115700 -2.506221 0.184940 11 6 0 1.260195 0.726165 -0.104181 12 6 0 1.260196 -0.726164 0.104181 13 1 0 2.210896 -1.227155 0.272704 14 1 0 2.210895 1.227157 -0.272704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411556 2.6739993 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 218.5609438883 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= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dieneb3lyp.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=17066706. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-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= 7.69D+01 6.77D+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= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.17D-14 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.371965 -0.028050 0.372943 0.359874 0.364904 2 C 0.371965 4.934232 -0.039849 -0.028050 -0.041263 -0.029602 3 C -0.028050 -0.039849 4.934232 0.371965 0.001472 0.003799 4 C 0.372943 -0.028050 0.371965 5.031065 -0.036899 -0.032908 5 H 0.359874 -0.041263 0.001472 -0.036899 0.606490 -0.037742 6 H 0.364904 -0.029602 0.003799 -0.032908 -0.037742 0.599606 7 H -0.032908 0.003799 -0.029602 0.364904 -0.006978 -0.000081 8 H -0.036899 0.001472 -0.041263 0.359874 0.006698 -0.006978 9 H 0.003777 0.000278 0.361438 -0.051529 0.000035 -0.000140 10 H -0.051529 0.361438 0.000278 0.003777 0.002543 -0.004162 11 C -0.027372 -0.032211 0.665112 -0.035436 0.003809 0.000777 12 C -0.035436 0.665112 -0.032211 -0.027372 -0.007369 0.003142 13 H 0.006482 -0.050021 0.005827 -0.000093 -0.000178 -0.000148 14 H -0.000093 0.005827 -0.050021 0.006482 0.000007 0.000009 7 8 9 10 11 12 1 C -0.032908 -0.036899 0.003777 -0.051529 -0.027372 -0.035436 2 C 0.003799 0.001472 0.000278 0.361438 -0.032211 0.665112 3 C -0.029602 -0.041263 0.361438 0.000278 0.665112 -0.032211 4 C 0.364904 0.359874 -0.051529 0.003777 -0.035436 -0.027372 5 H -0.006978 0.006698 0.000035 0.002543 0.003809 -0.007369 6 H -0.000081 -0.006978 -0.000140 -0.004162 0.000777 0.003142 7 H 0.599606 -0.037742 -0.004162 -0.000140 0.003142 0.000777 8 H -0.037742 0.606490 0.002543 0.000035 -0.007369 0.003809 9 H -0.004162 0.002543 0.600692 0.000013 -0.035830 0.005068 10 H -0.000140 0.000035 0.000013 0.600692 0.005068 -0.035830 11 C 0.003142 -0.007369 -0.035830 0.005068 4.826546 0.435981 12 C 0.000777 0.003809 0.005068 -0.035830 0.435981 4.826546 13 H 0.000009 0.000007 -0.000167 -0.008026 -0.047882 0.361585 14 H -0.000148 -0.000178 -0.008026 -0.000167 0.361585 -0.047882 13 14 1 C 0.006482 -0.000093 2 C -0.050021 0.005827 3 C 0.005827 -0.050021 4 C -0.000093 0.006482 5 H -0.000178 0.000007 6 H -0.000148 0.000009 7 H 0.000009 -0.000148 8 H 0.000007 -0.000178 9 H -0.000167 -0.008026 10 H -0.008026 -0.000167 11 C -0.047882 0.361585 12 C 0.361585 -0.047882 13 H 0.614979 -0.005102 14 H -0.005102 0.614979 Mulliken charges: 1 1 C -0.298724 2 C -0.123125 3 C -0.123125 4 C -0.298724 5 H 0.149503 6 H 0.139524 7 H 0.139524 8 H 0.149503 9 H 0.126011 10 H 0.126011 11 C -0.115919 12 C -0.115919 13 H 0.122729 14 H 0.122729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 2 C 0.002886 3 C 0.002886 4 C -0.009697 11 C 0.006810 12 C 0.006810 APT charges: 1 1 C 0.103924 2 C -0.029413 3 C -0.029413 4 C 0.103924 5 H -0.043327 6 H -0.031001 7 H -0.031001 8 H -0.043327 9 H -0.002467 10 H -0.002467 11 C 0.000927 12 C 0.000927 13 H 0.001357 14 H 0.001357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C -0.031880 3 C -0.031880 4 C 0.029596 11 C 0.002284 12 C 0.002284 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609438883D+02 E-N=-9.769113293174D+02 KE= 2.310703016486D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 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 --- -12.5878 -7.8225 -4.9407 -0.0004 -0.0003 0.0008 Low frequencies --- 189.1885 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949460 1.1421440 3.9889883 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 -- 189.1885 300.9956 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.14 0.05 0.01 -0.04 0.13 0.13 0.07 2 6 0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 -0.05 3 6 0.02 0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 -0.05 4 6 -0.04 0.05 -0.14 -0.05 0.01 -0.04 -0.13 0.13 0.07 5 1 -0.29 -0.28 0.18 0.34 0.08 -0.09 0.31 0.33 0.03 6 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 7 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 8 1 -0.29 0.28 -0.18 -0.34 0.08 -0.09 -0.31 0.33 0.03 9 1 0.06 0.03 0.17 0.05 0.03 0.45 0.04 -0.08 -0.34 10 1 0.06 -0.03 -0.17 -0.05 0.03 0.45 -0.04 -0.08 -0.34 11 6 0.02 0.01 0.09 -0.02 -0.03 -0.13 -0.11 -0.11 0.04 12 6 0.02 -0.01 -0.09 0.02 -0.03 -0.13 0.11 -0.11 0.04 13 1 0.04 -0.04 -0.24 0.04 0.01 -0.13 0.17 -0.06 -0.15 14 1 0.04 0.04 0.24 -0.04 0.01 -0.13 -0.17 -0.06 -0.15 4 5 6 A A A Frequencies -- 519.3754 572.5834 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 0.02 0.04 -0.01 2 6 0.03 0.00 -0.15 0.00 0.34 0.01 0.04 -0.01 -0.06 3 6 0.03 0.00 0.15 0.00 -0.34 -0.01 -0.04 -0.01 -0.06 4 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 -0.02 0.04 -0.01 5 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 -0.19 0.02 0.03 6 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 0.13 0.01 0.16 7 1 0.13 0.05 -0.23 -0.03 0.19 0.03 -0.13 0.01 0.16 8 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 0.19 0.02 0.03 9 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 0.10 0.05 0.45 10 1 0.01 0.02 0.02 -0.07 0.36 0.19 -0.10 0.05 0.45 11 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 -0.05 -0.04 -0.02 12 6 0.00 0.02 0.17 0.21 0.03 -0.03 0.05 -0.04 -0.02 13 1 -0.04 0.08 0.52 0.06 -0.22 0.05 0.03 0.07 0.43 14 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 -0.03 0.07 0.43 7 8 9 A A A Frequencies -- 765.2533 781.6814 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 2 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 3 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 4 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 5 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 6 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 7 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 8 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 9 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 10 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 11 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 12 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 13 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 14 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 10 11 12 A A A Frequencies -- 938.2283 971.2256 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.03 -0.03 0.09 0.04 0.03 0.02 0.00 2 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 0.07 3 6 0.08 0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 0.07 4 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 -0.03 0.02 0.00 5 1 0.13 -0.16 0.03 -0.05 0.12 0.04 0.02 -0.08 0.01 6 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.01 0.08 0.05 7 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 -0.01 0.08 0.05 8 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.08 0.01 9 1 0.23 0.15 -0.05 -0.42 0.11 0.11 -0.06 -0.09 -0.43 10 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 0.06 -0.09 -0.43 11 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 0.02 0.01 -0.08 12 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 -0.02 0.01 -0.08 13 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 -0.07 0.12 0.51 14 1 0.18 -0.24 0.08 0.04 0.38 -0.05 0.07 0.12 0.51 13 14 15 A A A Frequencies -- 989.2772 1012.6116 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 2 6 -0.01 0.01 0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 3 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 4 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 5 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 6 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 7 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 8 1 0.06 0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 9 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 10 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 0.04 0.14 11 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 12 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 13 1 -0.07 0.05 0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 14 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 16 17 18 A A A Frequencies -- 1078.0504 1182.5798 1201.1933 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 2 6 0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 3 6 0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.06 -0.13 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 5 1 -0.21 0.26 0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 6 1 -0.18 0.38 0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 7 1 -0.18 -0.38 -0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 8 1 -0.21 -0.26 -0.04 0.05 0.01 -0.01 0.37 0.47 0.00 9 1 0.16 0.05 0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 10 1 0.16 -0.05 -0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 11 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 12 6 0.01 0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 0.16 0.34 0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 14 1 0.16 -0.34 -0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 19 20 21 A A A Frequencies -- 1213.4661 1280.9256 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 2 6 0.04 0.03 -0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 3 6 -0.04 0.03 -0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 4 6 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 5 1 0.05 -0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 6 1 -0.05 0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 7 1 0.05 0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 8 1 -0.05 -0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 9 1 -0.53 0.04 0.08 0.20 0.02 0.00 -0.33 0.00 0.04 10 1 0.53 0.04 0.08 0.20 -0.02 0.00 0.33 0.00 0.04 11 6 0.02 -0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 12 6 -0.02 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 13 1 -0.21 -0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 14 1 0.21 -0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.14 0.03 0.10 -0.06 0.00 0.01 0.00 0.00 2 6 -0.03 0.03 0.01 -0.09 0.04 -0.02 -0.10 0.04 -0.02 3 6 -0.03 -0.03 -0.01 0.09 0.04 -0.02 -0.10 -0.04 0.02 4 6 0.05 0.14 -0.03 -0.10 -0.06 0.00 0.01 0.00 0.00 5 1 -0.26 0.59 0.05 -0.12 0.13 0.03 0.10 0.01 0.00 6 1 -0.12 0.10 0.00 -0.16 0.36 0.03 0.08 -0.04 0.06 7 1 -0.12 -0.10 0.00 0.16 0.36 0.03 0.08 0.04 -0.06 8 1 -0.26 -0.59 -0.05 0.12 0.13 0.03 0.10 -0.01 0.00 9 1 -0.13 -0.02 0.02 -0.30 0.06 0.03 0.49 -0.05 -0.06 10 1 -0.13 0.02 -0.02 0.30 0.06 0.03 0.49 0.05 0.06 11 6 0.02 -0.01 0.00 0.01 -0.06 0.01 0.01 0.14 -0.02 12 6 0.02 0.01 0.00 -0.01 -0.06 0.01 0.01 -0.14 0.02 13 1 0.06 0.08 -0.02 0.22 0.38 -0.03 0.28 0.35 -0.03 14 1 0.06 -0.08 0.02 -0.22 0.38 -0.03 0.28 -0.35 0.03 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4702 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 4 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 5 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 6 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 7 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 8 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 9 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 10 1 -0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 11 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 12 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 13 1 0.01 0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 14 1 -0.01 0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 28 29 30 A A A Frequencies -- 1724.2952 2979.8667 2991.0239 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 2 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 5 1 -0.07 -0.01 0.01 0.10 0.02 0.69 0.09 0.01 0.68 6 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 7 1 0.12 0.03 -0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 8 1 0.07 -0.01 0.01 0.10 -0.02 -0.69 -0.09 0.01 0.68 9 1 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3075.6359 3075.9602 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 5 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 6 1 0.52 0.33 -0.29 0.54 0.35 -0.29 0.02 0.01 -0.01 7 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 -0.02 0.01 -0.01 8 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 10 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 7 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 10 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 11 6 0.03 0.02 -0.01 0.04 0.01 -0.01 0.05 0.02 -0.01 12 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 0.05 -0.02 0.01 13 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 -0.50 0.27 -0.09 14 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 -0.50 -0.27 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03714 358.00148 674.92209 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484069 -100.125769 Total V=0 0.994788D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955441 -128.842165 Vib (Bot) 1 0.105820D+01 0.024568 0.056570 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018429 0.000010482 0.000007221 2 6 -0.000016751 -0.000000049 0.000000840 3 6 -0.000016751 0.000000050 -0.000000840 4 6 0.000018429 -0.000010479 -0.000007219 5 1 -0.000001358 -0.000002023 -0.000004228 6 1 -0.000005567 0.000000648 0.000000999 7 1 -0.000005567 -0.000000648 -0.000001001 8 1 -0.000001359 0.000002019 0.000004228 9 1 -0.000001309 -0.000000254 -0.000003141 10 1 -0.000001309 0.000000253 0.000003144 11 6 0.000007839 0.000016647 0.000001025 12 6 0.000007838 -0.000016646 -0.000001027 13 1 -0.000001282 0.000001991 0.000001831 14 1 -0.000001282 -0.000001991 -0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018429 RMS 0.000007557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012442 RMS 0.000003240 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018731 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R3 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R12 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A3 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A4 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A5 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A8 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A9 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A10 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A11 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A16 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A17 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D2 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D3 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D4 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D5 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D6 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D7 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D8 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D9 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D10 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D11 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D12 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D13 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D14 -1.22977 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D15 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D16 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D17 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D18 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D19 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D20 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D21 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D22 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D23 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D24 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D25 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D26 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D27 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D28 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D29 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D30 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D31 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D32 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D33 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.691865D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0879 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3433 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1036 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4672 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.4323 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.8645 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5317 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9451 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.9697 -DE/DX = 0.0 ! ! A7 A(1,2,10) 118.6676 -DE/DX = 0.0 ! ! A8 A(1,2,12) 120.4049 -DE/DX = 0.0 ! ! A9 A(10,2,12) 120.8079 -DE/DX = 0.0 ! ! A10 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4049 -DE/DX = 0.0 ! ! A12 A(9,3,11) 120.8079 -DE/DX = 0.0 ! ! A13 A(1,4,3) 111.9048 -DE/DX = 0.0 ! ! A14 A(1,4,7) 109.9451 -DE/DX = 0.0 ! ! A15 A(1,4,8) 109.5317 -DE/DX = 0.0 ! ! A16 A(3,4,7) 110.8645 -DE/DX = 0.0 ! ! A17 A(3,4,8) 108.4323 -DE/DX = 0.0 ! ! A18 A(7,4,8) 105.9697 -DE/DX = 0.0 ! ! A19 A(3,11,12) 120.7151 -DE/DX = 0.0 ! ! A20 A(3,11,14) 120.7261 -DE/DX = 0.0 ! ! A21 A(12,11,14) 118.5487 -DE/DX = 0.0 ! ! A22 A(2,12,11) 120.7151 -DE/DX = 0.0 ! ! A23 A(2,12,13) 120.7261 -DE/DX = 0.0 ! ! A24 A(11,12,13) 118.5487 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 153.8573 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -30.0857 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -85.2227 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) 90.8342 -DE/DX = 0.0 ! ! D5 D(6,1,2,10) 30.7147 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -153.2283 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 42.2171 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 165.8783 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -78.0635 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -78.0635 -DE/DX = 0.0 ! ! D11 D(5,1,4,7) 45.5978 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 161.656 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 165.8783 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -70.4605 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) 45.5978 -DE/DX = 0.0 ! ! D16 D(1,2,12,11) 1.9342 -DE/DX = 0.0 ! ! D17 D(1,2,12,13) -176.8888 -DE/DX = 0.0 ! ! D18 D(10,2,12,11) 177.9059 -DE/DX = 0.0 ! ! D19 D(10,2,12,13) -0.917 -DE/DX = 0.0 ! ! D20 D(9,3,4,1) 153.8573 -DE/DX = 0.0 ! ! D21 D(9,3,4,7) 30.7147 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -85.2227 -DE/DX = 0.0 ! ! D23 D(11,3,4,1) -30.0857 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -153.2283 -DE/DX = 0.0 ! ! D25 D(11,3,4,8) 90.8342 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) 1.9342 -DE/DX = 0.0 ! ! D27 D(4,3,11,14) -176.8888 -DE/DX = 0.0 ! ! D28 D(9,3,11,12) 177.9059 -DE/DX = 0.0 ! ! D29 D(9,3,11,14) -0.917 -DE/DX = 0.0 ! ! D30 D(3,11,12,2) 13.7962 -DE/DX = 0.0 ! ! D31 D(3,11,12,13) -167.3556 -DE/DX = 0.0 ! ! D32 D(14,11,12,2) -167.3556 -DE/DX = 0.0 ! ! D33 D(14,11,12,13) 11.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RB3LYP|6-31G(d)|C6H8|DK1814|02-Feb -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2034447012,-0.73613216,0.2252794 676|C,-0.105483585,-1.4234729399,-0.0928024559|C,-0.1054865861,1.42347 20981,0.0928051517|C,1.203442647,0.7361342556,-0.2252792241|H,1.369243 1181,-0.7884715549,1.3151475642|H,2.0452892036,-1.2677304616,-0.233773 7439|H,2.0452867942,1.267734413,0.2337724983|H,1.3692389789,0.78847411 28,-1.3151476151|H,-0.1075219804,2.5020217416,0.2350205322|H,-0.107516 8221,-2.5020225711,-0.2350179527|C,-1.2520171054,0.7239344495,0.118683 8918|C,-1.2520157228,-0.7239378626,-0.1186789119|H,-2.2027152487,-1.22 14597585,-0.2971856162|H,-2.2027173927,1.221454238,0.297192414||Versio 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Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 12:37:05 2017.