Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12376. 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-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclod iene Distort + Optimisation DFT.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 1.28257 0.73362 0.02921 C 0.13845 1.43034 0.02923 C 0.13845 -1.43034 -0.02923 C 1.28257 -0.73362 -0.02923 H 2.24004 1.24939 0.06679 H 0.15762 2.51886 0.06264 H 0.15762 -2.51886 -0.06266 H 2.24004 -1.24939 -0.06682 C -1.22551 -0.78025 0.05854 H -1.68498 -1.0898 1.02039 H -1.88571 -1.21524 -0.71933 C -1.22551 0.78025 -0.05852 H -1.88569 1.21524 0.71936 H -1.685 1.0898 -1.02036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 estimate D2E/DX2 ! ! R2 R(1,4) 1.4684 estimate D2E/DX2 ! ! R3 R(1,5) 1.0882 estimate D2E/DX2 ! ! R4 R(2,6) 1.0892 estimate D2E/DX2 ! ! R5 R(2,12) 1.5135 estimate D2E/DX2 ! ! R6 R(3,4) 1.3396 estimate D2E/DX2 ! ! R7 R(3,7) 1.0892 estimate D2E/DX2 ! ! R8 R(3,9) 1.5135 estimate D2E/DX2 ! ! R9 R(4,8) 1.0882 estimate D2E/DX2 ! ! R10 R(9,10) 1.11 estimate D2E/DX2 ! ! R11 R(9,11) 1.1091 estimate D2E/DX2 ! ! R12 R(9,12) 1.5649 estimate D2E/DX2 ! ! R13 R(12,13) 1.1091 estimate D2E/DX2 ! ! R14 R(12,14) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.3121 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.3299 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.357 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.3151 estimate D2E/DX2 ! ! A5 A(1,2,12) 123.1139 estimate D2E/DX2 ! ! A6 A(6,2,12) 116.5446 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.315 estimate D2E/DX2 ! ! A8 A(4,3,9) 123.1139 estimate D2E/DX2 ! ! A9 A(7,3,9) 116.5447 estimate D2E/DX2 ! ! A10 A(1,4,3) 121.3121 estimate D2E/DX2 ! ! A11 A(1,4,8) 118.357 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.3299 estimate D2E/DX2 ! ! A13 A(3,9,10) 107.6678 estimate D2E/DX2 ! ! A14 A(3,9,11) 109.1047 estimate D2E/DX2 ! ! A15 A(3,9,12) 115.0864 estimate D2E/DX2 ! ! A16 A(10,9,11) 104.5942 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.0545 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7937 estimate D2E/DX2 ! ! A19 A(2,12,9) 115.0864 estimate D2E/DX2 ! ! A20 A(2,12,13) 109.1047 estimate D2E/DX2 ! ! A21 A(2,12,14) 107.6679 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.7936 estimate D2E/DX2 ! ! A23 A(9,12,14) 110.0546 estimate D2E/DX2 ! ! A24 A(13,12,14) 104.5942 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.3666 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -1.2992 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.2564 estimate D2E/DX2 ! ! D4 D(5,1,2,12) 178.3238 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -2.7764 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 177.593 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 177.5933 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -2.0372 estimate D2E/DX2 ! ! D9 D(1,2,12,9) 8.4818 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 132.3891 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -114.6448 estimate D2E/DX2 ! ! D12 D(6,2,12,9) -173.3831 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -49.4758 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 63.4903 estimate D2E/DX2 ! ! D15 D(7,3,4,1) -179.3671 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.2562 estimate D2E/DX2 ! ! D17 D(9,3,4,1) -1.2998 estimate D2E/DX2 ! ! D18 D(9,3,4,8) 178.3235 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -114.644 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 132.3898 estimate D2E/DX2 ! ! D21 D(4,3,9,12) 8.4824 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 63.491 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -49.4751 estimate D2E/DX2 ! ! D24 D(7,3,9,12) -173.3826 estimate D2E/DX2 ! ! D25 D(3,9,12,2) -11.3998 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -134.9426 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 110.4461 estimate D2E/DX2 ! ! D28 D(10,9,12,2) 110.446 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -13.0968 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -127.7081 estimate D2E/DX2 ! ! D31 D(11,9,12,2) -134.9428 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 101.5144 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -13.0969 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 1.282567 0.733620 0.029214 2 6 0 0.138450 1.430340 0.029225 3 6 0 0.138450 -1.430340 -0.029231 4 6 0 1.282567 -0.733619 -0.029232 5 1 0 2.240041 1.249391 0.066789 6 1 0 0.157618 2.518859 0.062644 7 1 0 0.157619 -2.518859 -0.062659 8 1 0 2.240042 -1.249390 -0.066822 9 6 0 -1.225513 -0.780248 0.058539 10 1 0 -1.684975 -1.089799 1.020393 11 1 0 -1.885705 -1.215239 -0.719325 12 6 0 -1.225514 0.780248 -0.058518 13 1 0 -1.885686 1.215236 0.719359 14 1 0 -1.684996 1.089801 -1.020359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.448498 2.861277 0.000000 4 C 1.468403 2.448497 1.339561 0.000000 5 H 1.088204 2.109701 3.406885 2.204156 0.000000 6 H 2.110381 1.089201 3.950314 3.442755 2.438863 7 H 3.442756 3.950314 1.089201 2.110381 4.307313 8 H 2.204157 3.406885 2.109703 1.088205 2.502351 9 C 2.929696 2.597682 1.513512 2.510048 4.016163 10 H 3.621270 3.264719 2.131328 3.167788 4.667646 11 H 3.794247 3.414179 2.149349 3.278130 4.869718 12 C 2.510048 1.513511 2.597683 2.929696 3.499410 13 H 3.278122 2.149344 3.414174 3.794239 4.177157 14 H 3.167791 2.131326 3.264721 3.621274 4.075939 6 7 8 9 10 6 H 0.000000 7 H 5.039276 0.000000 8 H 4.307314 2.438863 0.000000 9 C 3.577314 2.224974 3.499412 0.000000 10 H 4.163514 2.571063 4.075937 1.109996 0.000000 11 H 4.327832 2.511137 4.177166 1.109118 1.755747 12 C 2.224972 3.577315 4.016165 1.564880 2.207313 13 H 2.511135 4.327830 4.869712 2.203286 2.333258 14 H 2.571056 4.163514 4.667652 2.207313 2.985854 11 12 13 14 11 H 0.000000 12 C 2.203290 0.000000 13 H 2.824362 1.109114 0.000000 14 H 2.333263 1.109993 1.755742 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 -1.282568 -0.733725 0.026384 2 6 0 -0.138452 -1.430442 0.023688 3 6 0 -0.138448 1.430443 -0.023692 4 6 0 -1.282566 0.733729 -0.026381 5 1 0 -2.240042 -1.249637 0.061969 6 1 0 -0.157621 -2.519082 0.052893 7 1 0 -0.157616 2.519083 -0.052905 8 1 0 -2.240041 1.249643 -0.061967 9 6 0 1.225515 0.780014 0.061550 10 1 0 1.684985 1.085838 1.024591 11 1 0 1.885701 1.218012 -0.714630 12 6 0 1.225512 -0.780017 -0.061548 13 1 0 1.885690 -1.218015 0.714634 14 1 0 1.684986 -1.085845 -1.024584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9930777 4.9425259 2.5665812 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 216.7594189329 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= 1.07D-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) = -233.416029661 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0105 ********************************************************************** 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 -- -10.19018 -10.19001 -10.18105 -10.18105 -10.17730 Alpha occ. eigenvalues -- -10.17699 -0.82486 -0.73578 -0.73360 -0.61537 Alpha occ. eigenvalues -- -0.58251 -0.49735 -0.46930 -0.44553 -0.41789 Alpha occ. eigenvalues -- -0.40757 -0.38122 -0.36118 -0.32740 -0.31602 Alpha occ. eigenvalues -- -0.30183 -0.20179 Alpha virt. eigenvalues -- -0.01561 0.08999 0.10556 0.12814 0.13073 Alpha virt. eigenvalues -- 0.14617 0.16482 0.16893 0.19543 0.22503 Alpha virt. eigenvalues -- 0.23265 0.25332 0.26937 0.34366 0.44594 Alpha virt. eigenvalues -- 0.48800 0.51815 0.53078 0.54131 0.58446 Alpha virt. eigenvalues -- 0.59415 0.61291 0.62427 0.63618 0.64682 Alpha virt. eigenvalues -- 0.66587 0.68787 0.69165 0.72524 0.76545 Alpha virt. eigenvalues -- 0.83951 0.85356 0.85757 0.87492 0.88252 Alpha virt. eigenvalues -- 0.90984 0.91889 0.93079 0.94245 0.95700 Alpha virt. eigenvalues -- 0.96908 1.07053 1.11822 1.18108 1.21433 Alpha virt. eigenvalues -- 1.29076 1.34253 1.45105 1.48969 1.51265 Alpha virt. eigenvalues -- 1.51591 1.68084 1.70173 1.82028 1.84260 Alpha virt. eigenvalues -- 1.85038 1.88943 1.90774 1.98643 2.00523 Alpha virt. eigenvalues -- 2.02668 2.09902 2.15631 2.18490 2.20799 Alpha virt. eigenvalues -- 2.23099 2.33741 2.34802 2.42025 2.49251 Alpha virt. eigenvalues -- 2.53812 2.58668 2.63363 2.66672 2.68034 Alpha virt. eigenvalues -- 2.72120 2.97565 3.21307 4.07717 4.15918 Alpha virt. eigenvalues -- 4.17231 4.34721 4.39960 4.65575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826350 0.675702 -0.030620 0.420596 0.361869 -0.036114 2 C 0.675702 4.903332 -0.030404 -0.030620 -0.050820 0.359960 3 C -0.030620 -0.030404 4.903333 0.675702 0.006191 0.000085 4 C 0.420596 -0.030620 0.675702 4.826351 -0.048703 0.005648 5 H 0.361869 -0.050820 0.006191 -0.048703 0.618957 -0.008758 6 H -0.036114 0.359960 0.000085 0.005648 -0.008758 0.607705 7 H 0.005648 0.000085 0.359960 -0.036114 -0.000156 0.000009 8 H -0.048703 0.006191 -0.050820 0.361869 -0.005759 -0.000156 9 C -0.031091 -0.026208 0.370478 -0.025025 -0.000116 0.004137 10 H 0.001818 0.001013 -0.036283 -0.003187 0.000012 -0.000119 11 H 0.001026 0.002190 -0.031984 0.000090 0.000010 -0.000122 12 C -0.025025 0.370478 -0.026208 -0.031091 0.006597 -0.054118 13 H 0.000090 -0.031984 0.002190 0.001026 -0.000164 -0.001559 14 H -0.003187 -0.036283 0.001013 0.001818 -0.000185 0.000459 7 8 9 10 11 12 1 C 0.005648 -0.048703 -0.031091 0.001818 0.001026 -0.025025 2 C 0.000085 0.006191 -0.026208 0.001013 0.002190 0.370478 3 C 0.359960 -0.050820 0.370478 -0.036283 -0.031984 -0.026208 4 C -0.036114 0.361869 -0.025025 -0.003187 0.000090 -0.031091 5 H -0.000156 -0.005759 -0.000116 0.000012 0.000010 0.006597 6 H 0.000009 -0.000156 0.004137 -0.000119 -0.000122 -0.054118 7 H 0.607704 -0.008758 -0.054118 0.000459 -0.001559 0.004137 8 H -0.008758 0.618957 0.006597 -0.000185 -0.000164 -0.000116 9 C -0.054118 0.006597 5.052497 0.364386 0.365443 0.341706 10 H 0.000459 -0.000185 0.364386 0.601448 -0.041346 -0.031038 11 H -0.001559 -0.000164 0.365443 -0.041346 0.598892 -0.030345 12 C 0.004137 -0.000116 0.341706 -0.031038 -0.030345 5.052496 13 H -0.000122 0.000010 -0.030345 -0.011033 0.003552 0.365444 14 H -0.000119 0.000012 -0.031038 0.005077 -0.011033 0.364386 13 14 1 C 0.000090 -0.003187 2 C -0.031984 -0.036283 3 C 0.002190 0.001013 4 C 0.001026 0.001818 5 H -0.000164 -0.000185 6 H -0.001559 0.000459 7 H -0.000122 -0.000119 8 H 0.000010 0.000012 9 C -0.030345 -0.031038 10 H -0.011033 0.005077 11 H 0.003552 -0.011033 12 C 0.365444 0.364386 13 H 0.598891 -0.041346 14 H -0.041346 0.601448 Mulliken charges: 1 1 C -0.118360 2 C -0.112634 3 C -0.112634 4 C -0.118360 5 H 0.121025 6 H 0.122945 7 H 0.122945 8 H 0.121025 9 C -0.307303 10 H 0.148976 11 H 0.145349 12 C -0.307303 13 H 0.145351 14 H 0.148977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002665 2 C 0.010311 3 C 0.010311 4 C 0.002665 9 C -0.012977 12 C -0.012975 Electronic spatial extent (au): = 520.8568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5101 Y= 0.0000 Z= 0.0000 Tot= 0.5101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1864 YY= -34.5077 ZZ= -38.5951 XY= 0.0000 XZ= 0.0000 YZ= -0.0637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5767 YY= 1.2554 ZZ= -2.8321 XY= 0.0000 XZ= 0.0000 YZ= -0.0637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3321 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0346 XXY= 0.0000 XXZ= 0.0000 XZZ= 3.6343 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.3068 YYYY= -307.8161 ZZZZ= -54.0172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1036 ZZZX= 0.0000 ZZZY= 0.8280 XXYY= -106.6225 XXZZ= -64.6830 YYZZ= -67.2913 XXYZ= -1.0112 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.167594189329D+02 E-N=-9.732521166954D+02 KE= 2.309899745703D+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 0.000473818 -0.001095085 0.000265217 2 6 -0.002059756 0.000384008 0.000845449 3 6 -0.002059571 -0.000383800 -0.000845354 4 6 0.000474097 0.001094386 -0.000265302 5 1 -0.000389937 -0.000253499 0.000182785 6 1 -0.000007960 -0.000359996 0.000016374 7 1 -0.000008086 0.000360220 -0.000016166 8 1 -0.000390775 0.000253938 -0.000182834 9 6 -0.004152552 -0.001434703 0.001233054 10 1 0.002238938 0.002110739 -0.004710685 11 1 0.003897978 0.002754369 0.004782796 12 6 -0.004151096 0.001433377 -0.001233379 13 1 0.003896431 -0.002753415 -0.004781280 14 1 0.002238471 -0.002110540 0.004709327 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782796 RMS 0.002236958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006754986 RMS 0.001601761 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 --- 0.00394 0.01151 0.01344 0.01550 0.01967 Eigenvalues --- 0.01995 0.02343 0.03443 0.03491 0.05289 Eigenvalues --- 0.05594 0.09834 0.09842 0.09988 0.12475 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21805 Eigenvalues --- 0.21874 0.22000 0.26104 0.30087 0.30755 Eigenvalues --- 0.32600 0.32601 0.32694 0.32694 0.34905 Eigenvalues --- 0.34905 0.35021 0.35021 0.35159 0.54562 Eigenvalues --- 0.56289 RFO step: Lambda=-8.29687125D-04 EMin= 3.93828565D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02771910 RMS(Int)= 0.00036948 Iteration 2 RMS(Cart)= 0.00046022 RMS(Int)= 0.00013304 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53140 0.00023 0.00000 0.00059 0.00064 2.53204 R2 2.77488 -0.00102 0.00000 -0.00226 -0.00216 2.77272 R3 2.05641 -0.00046 0.00000 -0.00130 -0.00130 2.05511 R4 2.05829 -0.00036 0.00000 -0.00103 -0.00103 2.05726 R5 2.86012 -0.00186 0.00000 -0.00629 -0.00633 2.85380 R6 2.53140 0.00023 0.00000 0.00059 0.00064 2.53204 R7 2.05829 -0.00036 0.00000 -0.00103 -0.00103 2.05726 R8 2.86012 -0.00186 0.00000 -0.00629 -0.00633 2.85379 R9 2.05641 -0.00046 0.00000 -0.00130 -0.00130 2.05511 R10 2.09759 -0.00560 0.00000 -0.01713 -0.01713 2.08046 R11 2.09593 -0.00675 0.00000 -0.02061 -0.02061 2.07532 R12 2.95720 -0.00366 0.00000 -0.01458 -0.01469 2.94251 R13 2.09592 -0.00675 0.00000 -0.02060 -0.02060 2.07532 R14 2.09758 -0.00560 0.00000 -0.01712 -0.01712 2.08046 A1 2.11729 -0.00017 0.00000 -0.00109 -0.00126 2.11603 A2 2.10015 0.00012 0.00000 0.00073 0.00079 2.10094 A3 2.06572 0.00005 0.00000 0.00031 0.00037 2.06609 A4 2.09989 0.00028 0.00000 0.00198 0.00212 2.10201 A5 2.14874 -0.00058 0.00000 -0.00438 -0.00469 2.14406 A6 2.03409 0.00030 0.00000 0.00211 0.00224 2.03633 A7 2.09989 0.00028 0.00000 0.00198 0.00212 2.10201 A8 2.14874 -0.00058 0.00000 -0.00438 -0.00469 2.14406 A9 2.03409 0.00029 0.00000 0.00210 0.00224 2.03633 A10 2.11730 -0.00017 0.00000 -0.00109 -0.00126 2.11604 A11 2.06572 0.00005 0.00000 0.00031 0.00037 2.06609 A12 2.10015 0.00012 0.00000 0.00073 0.00079 2.10094 A13 1.87916 0.00033 0.00000 0.00731 0.00752 1.88668 A14 1.90424 -0.00035 0.00000 -0.00286 -0.00275 1.90149 A15 2.00864 0.00069 0.00000 -0.00029 -0.00082 2.00781 A16 1.82551 0.00019 0.00000 0.00113 0.00107 1.82658 A17 1.92081 -0.00048 0.00000 -0.00015 -0.00006 1.92076 A18 1.91626 -0.00041 0.00000 -0.00480 -0.00463 1.91164 A19 2.00864 0.00069 0.00000 -0.00029 -0.00083 2.00781 A20 1.90424 -0.00035 0.00000 -0.00286 -0.00275 1.90149 A21 1.87916 0.00033 0.00000 0.00731 0.00752 1.88668 A22 1.91626 -0.00041 0.00000 -0.00480 -0.00463 1.91163 A23 1.92082 -0.00048 0.00000 -0.00016 -0.00006 1.92076 A24 1.82551 0.00019 0.00000 0.00113 0.00107 1.82658 D1 -3.13054 0.00030 0.00000 0.01431 0.01427 -3.11626 D2 -0.02268 0.00017 0.00000 0.00383 0.00386 -0.01882 D3 0.00448 0.00011 0.00000 0.00432 0.00433 0.00880 D4 3.11234 -0.00002 0.00000 -0.00615 -0.00609 3.10625 D5 -0.04846 -0.00041 0.00000 -0.03109 -0.03099 -0.07944 D6 3.09958 -0.00022 0.00000 -0.02129 -0.02123 3.07835 D7 3.09959 -0.00022 0.00000 -0.02129 -0.02123 3.07835 D8 -0.03556 -0.00004 0.00000 -0.01150 -0.01148 -0.04704 D9 0.14804 0.00042 0.00000 0.04532 0.04524 0.19327 D10 2.31063 0.00010 0.00000 0.03647 0.03635 2.34698 D11 -2.00093 0.00032 0.00000 0.04012 0.04009 -1.96084 D12 -3.02611 0.00030 0.00000 0.03521 0.03519 -2.99091 D13 -0.86352 -0.00002 0.00000 0.02636 0.02631 -0.83721 D14 1.10811 0.00019 0.00000 0.03001 0.03004 1.13816 D15 -3.13055 0.00030 0.00000 0.01432 0.01428 -3.11627 D16 0.00447 0.00011 0.00000 0.00433 0.00433 0.00880 D17 -0.02269 0.00017 0.00000 0.00384 0.00387 -0.01882 D18 3.11233 -0.00002 0.00000 -0.00615 -0.00608 3.10625 D19 -2.00092 0.00032 0.00000 0.04011 0.04008 -1.96084 D20 2.31064 0.00010 0.00000 0.03646 0.03635 2.34698 D21 0.14805 0.00042 0.00000 0.04531 0.04523 0.19328 D22 1.10813 0.00019 0.00000 0.03000 0.03004 1.13816 D23 -0.86350 -0.00002 0.00000 0.02635 0.02630 -0.83720 D24 -3.02610 0.00030 0.00000 0.03521 0.03519 -2.99091 D25 -0.19896 -0.00078 0.00000 -0.06675 -0.06681 -0.26578 D26 -2.35519 -0.00049 0.00000 -0.05889 -0.05889 -2.41408 D27 1.92765 -0.00022 0.00000 -0.05745 -0.05753 1.87012 D28 1.92765 -0.00022 0.00000 -0.05745 -0.05753 1.87012 D29 -0.22858 0.00007 0.00000 -0.04958 -0.04960 -0.27819 D30 -2.22893 0.00034 0.00000 -0.04814 -0.04825 -2.27717 D31 -2.35520 -0.00049 0.00000 -0.05889 -0.05889 -2.41408 D32 1.77176 -0.00021 0.00000 -0.05102 -0.05096 1.72080 D33 -0.22858 0.00007 0.00000 -0.04958 -0.04960 -0.27819 Item Value Threshold Converged? Maximum Force 0.006755 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.093596 0.001800 NO RMS Displacement 0.027781 0.001200 NO Predicted change in Energy=-4.331254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278595 0.732227 0.045335 2 6 0 0.133880 1.428612 0.042888 3 6 0 0.133879 -1.428612 -0.042892 4 6 0 1.278595 -0.732226 -0.045355 5 1 0 2.235158 1.246735 0.099734 6 1 0 0.149920 2.516255 0.087045 7 1 0 0.149920 -2.516254 -0.087053 8 1 0 2.235157 -1.246734 -0.099771 9 6 0 -1.222293 -0.774881 0.075544 10 1 0 -1.655488 -1.059458 1.046838 11 1 0 -1.897284 -1.216384 -0.669796 12 6 0 -1.222294 0.774881 -0.075523 13 1 0 -1.897271 1.216383 0.669831 14 1 0 -1.655508 1.059458 -1.046808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339900 0.000000 3 C 2.446913 2.858511 0.000000 4 C 1.467259 2.446913 1.339900 0.000000 5 H 1.087515 2.109901 3.404878 2.202805 0.000000 6 H 2.111493 1.088657 3.947038 3.441521 2.441323 7 H 3.441521 3.947038 1.088657 2.111493 4.306181 8 H 2.202805 3.404877 2.109901 1.087515 2.501437 9 C 2.920056 2.587596 1.510163 2.504171 4.005182 10 H 3.580780 3.224941 2.127351 3.147826 4.620893 11 H 3.794036 3.410212 2.136275 3.272696 4.871982 12 C 2.504172 1.510163 2.587596 2.920056 3.493900 13 H 3.272695 2.136275 3.410211 3.794034 4.171679 14 H 3.147828 2.127351 3.224942 3.580783 4.060409 6 7 8 9 10 6 H 0.000000 7 H 5.035519 0.000000 8 H 4.306181 2.441323 0.000000 9 C 3.565764 2.223013 3.493900 0.000000 10 H 4.119031 2.582143 4.060406 1.100933 0.000000 11 H 4.323939 2.494051 4.171680 1.098212 1.740667 12 C 2.223012 3.565764 4.005182 1.557107 2.193661 13 H 2.494052 4.323938 4.871980 2.184927 2.319492 14 H 2.582141 4.119032 4.620896 2.193662 2.978785 11 12 13 14 11 H 0.000000 12 C 2.184928 0.000000 13 H 2.777221 1.098212 0.000000 14 H 2.319494 1.100933 1.740668 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 -1.279805 -0.732624 0.038404 2 6 0 -0.135089 -1.428954 0.029348 3 6 0 -0.135090 1.428954 -0.029350 4 6 0 -1.279805 0.732623 -0.038403 5 1 0 -2.236367 -1.247624 0.087933 6 1 0 -0.151129 -2.516967 0.063195 7 1 0 -0.151130 2.516966 -0.063201 8 1 0 -2.236367 1.247623 -0.087932 9 6 0 1.221083 0.774131 0.082874 10 1 0 1.654287 1.049490 1.056818 11 1 0 1.896068 1.222678 -0.658254 12 6 0 1.221084 -0.774130 -0.082874 13 1 0 1.896067 -1.222676 0.658257 14 1 0 1.654290 -1.049490 -1.056816 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0146974 4.9680999 2.5815433 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3068427302 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= 1.08D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001372 0.000000 -0.000001 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) = -233.416582066 A.U. after 11 cycles NFock= 11 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 0.000174421 -0.000256383 -0.000610212 2 6 -0.000234729 0.000595563 0.000278502 3 6 -0.000234648 -0.000595429 -0.000278538 4 6 0.000174515 0.000256316 0.000610153 5 1 0.000032952 -0.000027506 0.000300932 6 1 0.000196782 -0.000031536 0.000391157 7 1 0.000196742 0.000031508 -0.000391070 8 1 0.000032978 0.000027507 -0.000300940 9 6 -0.000403866 0.000178147 0.000227462 10 1 0.000575921 0.000238782 0.000449227 11 1 -0.000341611 0.000042586 0.000333085 12 6 -0.000403702 -0.000178259 -0.000227371 13 1 -0.000341664 -0.000042515 -0.000333143 14 1 0.000575910 -0.000238780 -0.000449244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610212 RMS 0.000331472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378971 RMS 0.000193317 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= -5.52D-04 DEPred=-4.33D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5731D-01 Trust test= 1.28D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.01151 0.01341 0.01552 0.01961 Eigenvalues --- 0.02008 0.02343 0.03485 0.03499 0.05300 Eigenvalues --- 0.05622 0.09817 0.09824 0.09975 0.12464 Eigenvalues --- 0.15974 0.15986 0.15999 0.15999 0.21723 Eigenvalues --- 0.21731 0.22000 0.26376 0.30071 0.30792 Eigenvalues --- 0.32601 0.32633 0.32694 0.34901 0.34905 Eigenvalues --- 0.35006 0.35021 0.35111 0.42551 0.54527 Eigenvalues --- 0.56312 RFO step: Lambda=-4.88366191D-04 EMin= 2.15282979D-03 Quartic linear search produced a step of 0.45678. Iteration 1 RMS(Cart)= 0.05696779 RMS(Int)= 0.00162016 Iteration 2 RMS(Cart)= 0.00195791 RMS(Int)= 0.00055346 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00055346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53204 0.00028 0.00029 0.00102 0.00157 2.53361 R2 2.77272 -0.00008 -0.00099 0.00028 -0.00024 2.77248 R3 2.05511 0.00003 -0.00059 -0.00002 -0.00061 2.05450 R4 2.05726 -0.00001 -0.00047 -0.00016 -0.00063 2.05663 R5 2.85380 0.00034 -0.00289 0.00042 -0.00267 2.85113 R6 2.53204 0.00028 0.00029 0.00102 0.00157 2.53361 R7 2.05726 -0.00001 -0.00047 -0.00016 -0.00063 2.05663 R8 2.85379 0.00034 -0.00289 0.00042 -0.00267 2.85113 R9 2.05511 0.00003 -0.00060 -0.00002 -0.00061 2.05449 R10 2.08046 0.00011 -0.00782 -0.00136 -0.00918 2.07128 R11 2.07532 -0.00003 -0.00941 -0.00233 -0.01175 2.06357 R12 2.94251 -0.00005 -0.00671 -0.00284 -0.01004 2.93246 R13 2.07532 -0.00003 -0.00941 -0.00233 -0.01174 2.06358 R14 2.08046 0.00011 -0.00782 -0.00136 -0.00918 2.07128 A1 2.11603 0.00011 -0.00058 -0.00063 -0.00180 2.11423 A2 2.10094 -0.00003 0.00036 0.00058 0.00122 2.10217 A3 2.06609 -0.00008 0.00017 0.00005 0.00051 2.06660 A4 2.10201 -0.00012 0.00097 0.00036 0.00193 2.10394 A5 2.14406 -0.00021 -0.00214 -0.00506 -0.00848 2.13558 A6 2.03633 0.00034 0.00102 0.00439 0.00600 2.04232 A7 2.10201 -0.00012 0.00097 0.00036 0.00193 2.10394 A8 2.14406 -0.00021 -0.00214 -0.00506 -0.00848 2.13558 A9 2.03633 0.00034 0.00102 0.00439 0.00599 2.04232 A10 2.11604 0.00011 -0.00058 -0.00063 -0.00181 2.11423 A11 2.06609 -0.00008 0.00017 0.00005 0.00051 2.06660 A12 2.10094 -0.00003 0.00036 0.00058 0.00123 2.10217 A13 1.88668 -0.00001 0.00343 -0.00001 0.00422 1.89090 A14 1.90149 0.00001 -0.00126 0.00303 0.00237 1.90386 A15 2.00781 0.00006 -0.00038 -0.00557 -0.00821 1.99960 A16 1.82658 0.00012 0.00049 0.00338 0.00357 1.83016 A17 1.92076 -0.00002 -0.00003 0.00114 0.00161 1.92236 A18 1.91164 -0.00015 -0.00211 -0.00107 -0.00242 1.90921 A19 2.00781 0.00006 -0.00038 -0.00557 -0.00821 1.99960 A20 1.90149 0.00001 -0.00125 0.00303 0.00237 1.90386 A21 1.88668 -0.00001 0.00343 -0.00001 0.00422 1.89090 A22 1.91163 -0.00015 -0.00211 -0.00107 -0.00242 1.90921 A23 1.92076 -0.00002 -0.00003 0.00114 0.00161 1.92236 A24 1.82658 0.00012 0.00049 0.00338 0.00357 1.83016 D1 -3.11626 -0.00005 0.00652 0.00420 0.01057 -3.10569 D2 -0.01882 -0.00002 0.00176 -0.00450 -0.00270 -0.02152 D3 0.00880 0.00003 0.00198 0.00407 0.00602 0.01482 D4 3.10625 0.00006 -0.00278 -0.00464 -0.00726 3.09899 D5 -0.07944 -0.00010 -0.01415 -0.03210 -0.04600 -0.12544 D6 3.07835 -0.00018 -0.00970 -0.03197 -0.04154 3.03681 D7 3.07835 -0.00018 -0.00970 -0.03197 -0.04154 3.03681 D8 -0.04704 -0.00026 -0.00524 -0.03184 -0.03708 -0.08412 D9 0.19327 0.00026 0.02066 0.06970 0.09006 0.28333 D10 2.34698 0.00012 0.01661 0.06666 0.08287 2.42985 D11 -1.96084 0.00025 0.01831 0.07213 0.09045 -1.87039 D12 -2.99091 0.00028 0.01607 0.06122 0.07715 -2.91377 D13 -0.83721 0.00013 0.01202 0.05818 0.06995 -0.76725 D14 1.13816 0.00027 0.01372 0.06364 0.07754 1.21569 D15 -3.11627 -0.00005 0.00652 0.00421 0.01058 -3.10569 D16 0.00880 0.00003 0.00198 0.00407 0.00602 0.01482 D17 -0.01882 -0.00002 0.00177 -0.00450 -0.00270 -0.02152 D18 3.10625 0.00006 -0.00278 -0.00464 -0.00726 3.09899 D19 -1.96084 0.00025 0.01831 0.07212 0.09044 -1.87039 D20 2.34698 0.00012 0.01660 0.06666 0.08286 2.42984 D21 0.19328 0.00026 0.02066 0.06970 0.09006 0.28333 D22 1.13816 0.00027 0.01372 0.06364 0.07753 1.21569 D23 -0.83720 0.00013 0.01201 0.05817 0.06995 -0.76726 D24 -2.99091 0.00028 0.01607 0.06122 0.07714 -2.91377 D25 -0.26578 -0.00038 -0.03052 -0.09732 -0.12788 -0.39365 D26 -2.41408 -0.00032 -0.02690 -0.09642 -0.12320 -2.53728 D27 1.87012 -0.00036 -0.02628 -0.10050 -0.12702 1.74310 D28 1.87012 -0.00036 -0.02628 -0.10050 -0.12702 1.74310 D29 -0.27819 -0.00030 -0.02266 -0.09960 -0.12234 -0.40052 D30 -2.27717 -0.00034 -0.02204 -0.10369 -0.12616 -2.40333 D31 -2.41408 -0.00032 -0.02690 -0.09642 -0.12319 -2.53728 D32 1.72080 -0.00026 -0.02328 -0.09552 -0.11852 1.60228 D33 -0.27819 -0.00030 -0.02266 -0.09960 -0.12234 -0.40052 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000193 0.000300 YES Maximum Displacement 0.183434 0.001800 NO RMS Displacement 0.057075 0.001200 NO Predicted change in Energy=-3.554709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272255 0.730004 0.072195 2 6 0 0.126928 1.426980 0.068863 3 6 0 0.126927 -1.426980 -0.068865 4 6 0 1.272253 -0.730003 -0.072217 5 1 0 2.227690 1.240753 0.163108 6 1 0 0.139900 2.512685 0.143197 7 1 0 0.139898 -2.512685 -0.143197 8 1 0 2.227686 -1.240752 -0.163148 9 6 0 -1.218732 -0.768226 0.108840 10 1 0 -1.590004 -1.007336 1.112015 11 1 0 -1.935543 -1.230937 -0.572727 12 6 0 -1.218734 0.768226 -0.108819 13 1 0 -1.935536 1.230937 0.572762 14 1 0 -1.590024 1.007335 -1.111989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340731 0.000000 3 C 2.446273 2.857281 0.000000 4 C 1.467132 2.446273 1.340731 0.000000 5 H 1.087192 2.111104 3.403500 2.202753 0.000000 6 H 2.113107 1.088324 3.945389 3.441461 2.444805 7 H 3.441461 3.945389 1.088324 2.113106 4.305925 8 H 2.202752 3.403500 2.111104 1.087191 2.502861 9 C 2.907069 2.575136 1.508753 2.497849 3.989582 10 H 3.506009 3.156250 2.125660 3.109958 4.530906 11 H 3.814601 3.424901 2.132157 3.285027 4.897266 12 C 2.497850 1.508753 2.575136 2.907069 3.489279 13 H 3.285030 2.132159 3.424903 3.814603 4.183343 14 H 3.109958 2.125661 3.156251 3.506009 4.031785 6 7 8 9 10 6 H 0.000000 7 H 5.033524 0.000000 8 H 4.305925 2.444804 0.000000 9 C 3.551259 2.225429 3.489277 0.000000 10 H 4.040015 2.614229 4.031784 1.096073 0.000000 11 H 4.339899 2.476858 4.183339 1.091996 1.734287 12 C 2.225430 3.551258 3.989581 1.551792 2.186526 13 H 2.476860 4.339900 4.897268 2.173864 2.328101 14 H 2.614231 4.040016 4.530906 2.186527 3.000849 11 12 13 14 11 H 0.000000 12 C 2.173862 0.000000 13 H 2.715322 1.091998 0.000000 14 H 2.328100 1.096074 1.734290 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 -1.275674 -0.731302 0.057617 2 6 0 -0.130346 -1.428071 0.040361 3 6 0 -0.130352 1.428070 -0.040360 4 6 0 -1.275677 0.731297 -0.057617 5 1 0 -2.231108 -1.243767 0.138324 6 1 0 -0.143316 -2.515043 0.093004 7 1 0 -0.143326 2.515043 -0.093002 8 1 0 -2.231112 1.243758 -0.138324 9 6 0 1.215310 0.765902 0.124146 10 1 0 1.586590 0.984937 1.131891 11 1 0 1.932114 1.242130 -0.548055 12 6 0 1.215313 -0.765897 -0.124146 13 1 0 1.932121 -1.242123 0.548055 14 1 0 1.586594 -0.984930 -1.131893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0274148 4.9912344 2.6008501 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7259324579 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= 1.14D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002775 0.000000 -0.000001 Ang= -0.32 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) = -233.417181711 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0100 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 -0.000170190 0.000001892 -0.000834703 2 6 0.000884991 0.000505503 0.000175475 3 6 0.000884937 -0.000505516 -0.000175547 4 6 -0.000170298 -0.000001550 0.000834733 5 1 0.000252448 0.000075786 0.000255293 6 1 0.000285977 0.000090606 0.000568313 7 1 0.000286005 -0.000090752 -0.000568365 8 1 0.000252910 -0.000076028 -0.000255308 9 6 0.002046823 0.001604908 -0.000975477 10 1 -0.000223173 -0.000407766 0.003758758 11 1 -0.003077211 -0.001408430 -0.001832928 12 6 0.002045972 -0.001604131 0.000975668 13 1 -0.003076231 0.001407828 0.001832051 14 1 -0.000222962 0.000407651 -0.003757962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758758 RMS 0.001366353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003760174 RMS 0.000943188 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 2 3 DE= -6.00D-04 DEPred=-3.55D-04 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 8.4853D-01 1.4302D+00 Trust test= 1.69D+00 RLast= 4.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00008 0.01154 0.01341 0.01554 0.01970 Eigenvalues --- 0.02009 0.02345 0.03544 0.03660 0.05317 Eigenvalues --- 0.05657 0.09739 0.09763 0.09862 0.12395 Eigenvalues --- 0.15929 0.15975 0.15997 0.15998 0.21488 Eigenvalues --- 0.21568 0.21999 0.26322 0.30034 0.30709 Eigenvalues --- 0.32601 0.32634 0.32694 0.34903 0.34905 Eigenvalues --- 0.35016 0.35021 0.35128 0.54457 0.56221 Eigenvalues --- 1.51606 Eigenvalue 1 is 7.83D-05 Eigenvector: D30 D27 D28 D25 D29 1 0.26992 0.26716 0.26716 0.26440 0.26012 D33 D26 D31 D32 D11 1 0.26012 0.25736 0.25735 0.25031 -0.19138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.06393983D-04. DidBck=F Rises=F RFO-DIIS coefs: 7.84847 -6.84847 Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.13922948 RMS(Int)= 0.72963622 Iteration 2 RMS(Cart)= 0.12688496 RMS(Int)= 0.61722763 Iteration 3 RMS(Cart)= 0.13008369 RMS(Int)= 0.50826566 Iteration 4 RMS(Cart)= 0.12988541 RMS(Int)= 0.40593918 Iteration 5 RMS(Cart)= 0.11906159 RMS(Int)= 0.31434948 Iteration 6 RMS(Cart)= 0.10634886 RMS(Int)= 0.23761091 Iteration 7 RMS(Cart)= 0.09237677 RMS(Int)= 0.18240494 Iteration 8 RMS(Cart)= 0.07169616 RMS(Int)= 0.15374107 Iteration 9 RMS(Cart)= 0.03662198 RMS(Int)= 0.14676654 Iteration 10 RMS(Cart)= 0.01364818 RMS(Int)= 0.14595022 Iteration 11 RMS(Cart)= 0.00508972 RMS(Int)= 0.14590888 Iteration 12 RMS(Cart)= 0.00295270 RMS(Int)= 0.14588475 Iteration 13 RMS(Cart)= 0.00159158 RMS(Int)= 0.14587099 Iteration 14 RMS(Cart)= 0.00089066 RMS(Int)= 0.14586272 Iteration 15 RMS(Cart)= 0.00049815 RMS(Int)= 0.14585801 Iteration 16 RMS(Cart)= 0.00027821 RMS(Int)= 0.14585537 Iteration 17 RMS(Cart)= 0.00015515 RMS(Int)= 0.14585390 Iteration 18 RMS(Cart)= 0.00008644 RMS(Int)= 0.14585308 Iteration 19 RMS(Cart)= 0.00004814 RMS(Int)= 0.14585263 Iteration 20 RMS(Cart)= 0.00002681 RMS(Int)= 0.14585238 Iteration 21 RMS(Cart)= 0.00001497 RMS(Int)= 0.14585224 Iteration 22 RMS(Cart)= 0.00000841 RMS(Int)= 0.14585216 Iteration 23 RMS(Cart)= 0.00000484 RMS(Int)= 0.14585212 Iteration 24 RMS(Cart)= 0.00000296 RMS(Int)= 0.14585209 Iteration 25 RMS(Cart)= 0.00000208 RMS(Int)= 0.14585208 Iteration 26 RMS(Cart)= 0.00000172 RMS(Int)= 0.14585207 Iteration 27 RMS(Cart)= 0.00000162 RMS(Int)= 0.14585207 Iteration 28 RMS(Cart)= 0.00000160 RMS(Int)= 0.14585207 Iteration 29 RMS(Cart)= 0.00000161 RMS(Int)= 0.14585206 Iteration 30 RMS(Cart)= 0.00000162 RMS(Int)= 0.14585206 Iteration 31 RMS(Cart)= 0.00000165 RMS(Int)= 0.14585206 Iteration 32 RMS(Cart)= 0.00000167 RMS(Int)= 0.14585206 Iteration 33 RMS(Cart)= 0.00000170 RMS(Int)= 0.14585206 Iteration 34 RMS(Cart)= 0.00000172 RMS(Int)= 0.14585206 Iteration 35 RMS(Cart)= 0.00000175 RMS(Int)= 0.14585206 Iteration 36 RMS(Cart)= 0.00000177 RMS(Int)= 0.14585206 Iteration 37 RMS(Cart)= 0.00000180 RMS(Int)= 0.14585206 Iteration 38 RMS(Cart)= 0.00000182 RMS(Int)= 0.14585206 Iteration 39 RMS(Cart)= 0.00000185 RMS(Int)= 0.14585206 Iteration 40 RMS(Cart)= 0.00000188 RMS(Int)= 0.14585206 Iteration 41 RMS(Cart)= 0.00000191 RMS(Int)= 0.14585206 Iteration 42 RMS(Cart)= 0.00000193 RMS(Int)= 0.14585206 Iteration 43 RMS(Cart)= 0.00000196 RMS(Int)= 0.14585206 Iteration 44 RMS(Cart)= 0.00000199 RMS(Int)= 0.14585206 Iteration 45 RMS(Cart)= 0.00000202 RMS(Int)= 0.14585207 Iteration 46 RMS(Cart)= 0.00000205 RMS(Int)= 0.14585207 Iteration 47 RMS(Cart)= 0.00000208 RMS(Int)= 0.14585207 Iteration 48 RMS(Cart)= 0.00000211 RMS(Int)= 0.14585207 Iteration 49 RMS(Cart)= 0.00000214 RMS(Int)= 0.14585207 Iteration 50 RMS(Cart)= 0.00000217 RMS(Int)= 0.14585207 Iteration 51 RMS(Cart)= 0.00000220 RMS(Int)= 0.14585207 Iteration 52 RMS(Cart)= 0.00000224 RMS(Int)= 0.14585207 Iteration 53 RMS(Cart)= 0.00000227 RMS(Int)= 0.14585207 Iteration 54 RMS(Cart)= 0.00000230 RMS(Int)= 0.14585207 Iteration 55 RMS(Cart)= 0.00000234 RMS(Int)= 0.14585207 Iteration 56 RMS(Cart)= 0.00000237 RMS(Int)= 0.14585207 Iteration 57 RMS(Cart)= 0.00000240 RMS(Int)= 0.14585207 Iteration 58 RMS(Cart)= 0.00000244 RMS(Int)= 0.14585207 Iteration 59 RMS(Cart)= 0.00000248 RMS(Int)= 0.14585207 Iteration 60 RMS(Cart)= 0.00000251 RMS(Int)= 0.14585207 Iteration 61 RMS(Cart)= 0.00000255 RMS(Int)= 0.14585207 Iteration 62 RMS(Cart)= 0.00000259 RMS(Int)= 0.14585207 Iteration 63 RMS(Cart)= 0.00000262 RMS(Int)= 0.14585207 Iteration 64 RMS(Cart)= 0.00000266 RMS(Int)= 0.14585207 Iteration 65 RMS(Cart)= 0.00000270 RMS(Int)= 0.14585207 Iteration 66 RMS(Cart)= 0.00000274 RMS(Int)= 0.14585207 Iteration 67 RMS(Cart)= 0.00000278 RMS(Int)= 0.14585207 Iteration 68 RMS(Cart)= 0.00000282 RMS(Int)= 0.14585207 Iteration 69 RMS(Cart)= 0.00000286 RMS(Int)= 0.14585207 Iteration 70 RMS(Cart)= 0.00000291 RMS(Int)= 0.14585207 Iteration 71 RMS(Cart)= 0.00000295 RMS(Int)= 0.14585208 Iteration 72 RMS(Cart)= 0.00000299 RMS(Int)= 0.14585208 Iteration 73 RMS(Cart)= 0.00000304 RMS(Int)= 0.14585208 Iteration 74 RMS(Cart)= 0.00000308 RMS(Int)= 0.14585208 Iteration 75 RMS(Cart)= 0.00000312 RMS(Int)= 0.14585208 Iteration 76 RMS(Cart)= 0.00000317 RMS(Int)= 0.14585208 Iteration 77 RMS(Cart)= 0.00000322 RMS(Int)= 0.14585208 Iteration 78 RMS(Cart)= 0.00000326 RMS(Int)= 0.14585208 Iteration 79 RMS(Cart)= 0.00000331 RMS(Int)= 0.14585208 Iteration 80 RMS(Cart)= 0.00000336 RMS(Int)= 0.14585208 Iteration 81 RMS(Cart)= 0.00000341 RMS(Int)= 0.14585208 Iteration 82 RMS(Cart)= 0.00000346 RMS(Int)= 0.14585208 Iteration 83 RMS(Cart)= 0.00000351 RMS(Int)= 0.14585208 Iteration 84 RMS(Cart)= 0.00000356 RMS(Int)= 0.14585209 Iteration 85 RMS(Cart)= 0.00000361 RMS(Int)= 0.14585209 Iteration 86 RMS(Cart)= 0.00000367 RMS(Int)= 0.14585209 Iteration 87 RMS(Cart)= 0.00000372 RMS(Int)= 0.14585209 Iteration 88 RMS(Cart)= 0.00000378 RMS(Int)= 0.14585209 Iteration 89 RMS(Cart)= 0.00000383 RMS(Int)= 0.14585209 Iteration 90 RMS(Cart)= 0.00000389 RMS(Int)= 0.14585209 Iteration 91 RMS(Cart)= 0.00000394 RMS(Int)= 0.14585209 Iteration 92 RMS(Cart)= 0.00000400 RMS(Int)= 0.14585209 Iteration 93 RMS(Cart)= 0.00000406 RMS(Int)= 0.14585210 Iteration 94 RMS(Cart)= 0.00000412 RMS(Int)= 0.14585210 Iteration 95 RMS(Cart)= 0.00000418 RMS(Int)= 0.14585210 Iteration 96 RMS(Cart)= 0.00000424 RMS(Int)= 0.14585210 Iteration 97 RMS(Cart)= 0.00000430 RMS(Int)= 0.14585210 Iteration 98 RMS(Cart)= 0.00000437 RMS(Int)= 0.14585210 Iteration 99 RMS(Cart)= 0.00000443 RMS(Int)= 0.14585211 Iteration100 RMS(Cart)= 0.00000450 RMS(Int)= 0.14585211 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.07D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13791827 RMS(Int)= 0.66579886 Iteration 2 RMS(Cart)= 0.12684122 RMS(Int)= 0.55381706 Iteration 3 RMS(Cart)= 0.12981447 RMS(Int)= 0.44554830 Iteration 4 RMS(Cart)= 0.12709819 RMS(Int)= 0.34453072 Iteration 5 RMS(Cart)= 0.11527741 RMS(Int)= 0.25493725 Iteration 6 RMS(Cart)= 0.10255715 RMS(Int)= 0.18329747 Iteration 7 RMS(Cart)= 0.08292241 RMS(Int)= 0.13851119 Iteration 8 RMS(Cart)= 0.05357242 RMS(Int)= 0.12460926 Iteration 9 RMS(Cart)= 0.01560843 RMS(Int)= 0.12359147 Iteration 10 RMS(Cart)= 0.00269143 RMS(Int)= 0.12348363 Iteration 11 RMS(Cart)= 0.00093471 RMS(Int)= 0.12343816 Iteration 12 RMS(Cart)= 0.00037125 RMS(Int)= 0.12341886 Iteration 13 RMS(Cart)= 0.00015057 RMS(Int)= 0.12341049 Iteration 14 RMS(Cart)= 0.00006149 RMS(Int)= 0.12340689 Iteration 15 RMS(Cart)= 0.00002516 RMS(Int)= 0.12340536 Iteration 16 RMS(Cart)= 0.00001031 RMS(Int)= 0.12340471 Iteration 17 RMS(Cart)= 0.00000422 RMS(Int)= 0.12340444 Iteration 18 RMS(Cart)= 0.00000173 RMS(Int)= 0.12340433 Iteration 19 RMS(Cart)= 0.00000071 RMS(Int)= 0.12340428 ITry= 2 IFail=0 DXMaxC= 2.86D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53361 0.00007 0.00566 0.01681 0.06585 2.59947 R2 2.77248 0.00004 -0.00086 -0.00033 0.06796 2.84044 R3 2.05450 0.00028 -0.00220 -0.00491 -0.00662 2.04788 R4 2.05663 0.00013 -0.00227 -0.00603 -0.00769 2.04894 R5 2.85113 0.00143 -0.00961 -0.02186 -0.06872 2.78241 R6 2.53361 0.00007 0.00566 0.01681 0.06585 2.59947 R7 2.05663 0.00013 -0.00227 -0.00603 -0.00769 2.04894 R8 2.85113 0.00143 -0.00961 -0.02186 -0.06873 2.78240 R9 2.05449 0.00028 -0.00221 -0.00492 -0.00663 2.04786 R10 2.07128 0.00361 -0.03310 -0.07079 -0.09681 1.97446 R11 2.06357 0.00376 -0.04234 -0.09804 -0.13057 1.93300 R12 2.93246 0.00087 -0.03620 -0.11154 -0.21425 2.71821 R13 2.06358 0.00376 -0.04233 -0.09800 -0.13053 1.93305 R14 2.07128 0.00360 -0.03309 -0.07077 -0.09679 1.97449 A1 2.11423 0.00022 -0.00650 -0.02501 -0.14651 1.96772 A2 2.10217 -0.00007 0.00441 0.01631 0.07860 2.18077 A3 2.06660 -0.00014 0.00183 0.00780 0.06809 2.13468 A4 2.10394 -0.00033 0.00695 0.02443 0.13980 2.24374 A5 2.13558 -0.00003 -0.03057 -0.10515 -0.31959 1.81599 A6 2.04232 0.00036 0.02161 0.07361 0.17221 2.21453 A7 2.10394 -0.00033 0.00695 0.02443 0.13981 2.24375 A8 2.13558 -0.00003 -0.03056 -0.10514 -0.31959 1.81599 A9 2.04232 0.00036 0.02160 0.07360 0.17219 2.21451 A10 2.11423 0.00022 -0.00651 -0.02501 -0.14650 1.96773 A11 2.06660 -0.00014 0.00183 0.00780 0.06808 2.13468 A12 2.10217 -0.00007 0.00442 0.01631 0.07860 2.18077 A13 1.89090 -0.00006 0.01522 0.04259 0.10056 1.99146 A14 1.90386 0.00033 0.00855 0.04920 0.22094 2.12480 A15 1.99960 -0.00023 -0.02959 -0.11782 -0.53953 1.46008 A16 1.83016 0.00013 0.01288 0.04707 -0.01365 1.81650 A17 1.92236 0.00003 0.00579 0.01289 -0.00225 1.92011 A18 1.90921 -0.00016 -0.00873 -0.01856 0.23144 2.14066 A19 1.99960 -0.00023 -0.02959 -0.11783 -0.53955 1.46005 A20 1.90386 0.00033 0.00855 0.04921 0.22096 2.12482 A21 1.89090 -0.00006 0.01522 0.04259 0.10055 1.99145 A22 1.90921 -0.00016 -0.00872 -0.01855 0.23149 2.14070 A23 1.92236 0.00003 0.00579 0.01288 -0.00227 1.92009 A24 1.83016 0.00013 0.01288 0.04707 -0.01367 1.81649 D1 -3.10569 -0.00015 0.03810 0.11163 0.03963 -3.06606 D2 -0.02152 -0.00008 -0.00975 -0.03752 -0.04005 -0.06157 D3 0.01482 -0.00002 0.02168 0.06087 0.05754 0.07236 D4 3.09899 0.00005 -0.02617 -0.08828 -0.02214 3.07685 D5 -0.12544 0.00000 -0.16579 -0.50212 -0.46681 -0.59225 D6 3.03681 -0.00013 -0.14970 -0.45244 -0.48436 2.55245 D7 3.03681 -0.00013 -0.14972 -0.45247 -0.48440 2.55242 D8 -0.08412 -0.00026 -0.13363 -0.40280 -0.50195 -0.58607 D9 0.28333 0.00021 0.32460 1.00673 0.97470 1.25804 D10 2.42985 0.00008 0.29867 0.93677 1.00498 -2.84836 D11 -1.87039 0.00038 0.32601 1.03962 1.22399 -0.64640 D12 -2.91377 0.00025 0.27806 0.86127 0.89619 -2.01758 D13 -0.76725 0.00013 0.25213 0.79132 0.92646 0.15921 D14 1.21569 0.00042 0.27946 0.89417 1.14548 2.36117 D15 -3.10569 -0.00015 0.03813 0.11169 0.03970 -3.06599 D16 0.01482 -0.00002 0.02169 0.06089 0.05757 0.07240 D17 -0.02152 -0.00008 -0.00972 -0.03747 -0.04000 -0.06151 D18 3.09899 0.00005 -0.02616 -0.08826 -0.02212 3.07687 D19 -1.87039 0.00038 0.32598 1.03955 1.22391 -0.64648 D20 2.42984 0.00008 0.29864 0.93670 1.00489 -2.84845 D21 0.28333 0.00021 0.32458 1.00668 0.97466 1.25799 D22 1.21569 0.00042 0.27943 0.89410 1.14539 2.36108 D23 -0.76726 0.00013 0.25210 0.79125 0.92637 0.15911 D24 -2.91377 0.00025 0.27804 0.86122 0.89614 -2.01763 D25 -0.39365 -0.00017 -0.46089 -1.42887 -1.56361 -1.95727 D26 -2.53728 -0.00032 -0.44403 -1.39500 -1.58211 2.16379 D27 1.74310 -0.00039 -0.45779 -1.44823 -1.72157 0.02153 D28 1.74310 -0.00039 -0.45779 -1.44822 -1.72155 0.02155 D29 -0.40052 -0.00054 -0.44092 -1.41434 -1.74005 -2.14057 D30 -2.40333 -0.00062 -0.45469 -1.46757 -1.87950 2.00035 D31 -2.53728 -0.00032 -0.44402 -1.39498 -1.58209 2.16382 D32 1.60228 -0.00046 -0.42715 -1.36110 -1.60059 0.00169 D33 -0.40052 -0.00054 -0.44092 -1.41433 -1.74004 -2.14057 Item Value Threshold Converged? Maximum Force 0.003760 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 2.856393 0.001800 NO RMS Displacement 0.841490 0.001200 NO Predicted change in Energy=-7.739154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036988 0.624333 0.418349 2 6 0 -0.176434 1.272171 0.406895 3 6 0 -0.176437 -1.272185 -0.406866 4 6 0 1.036967 -0.624319 -0.418410 5 1 0 1.913874 0.958208 0.960550 6 1 0 -0.441277 2.219155 0.863717 7 1 0 -0.441285 -2.219200 -0.863616 8 1 0 1.913823 -0.958187 -0.960647 9 6 0 -0.993213 -0.484578 0.531463 10 1 0 -0.462918 -0.115006 1.352375 11 1 0 -1.854460 -0.856961 0.938778 12 6 0 -0.993233 0.484586 -0.531437 13 1 0 -1.854494 0.856985 -0.938776 14 1 0 -0.462935 0.114998 -1.352360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375579 0.000000 3 C 2.397950 2.671322 0.000000 4 C 1.503096 2.397946 1.375578 0.000000 5 H 1.083690 2.185061 3.348714 2.274838 0.000000 6 H 2.219702 1.084254 3.724779 3.451724 2.673219 7 H 3.451725 3.724785 1.084252 2.219704 4.355489 8 H 2.274827 3.348707 2.185053 1.083681 2.713590 9 C 2.316073 1.941343 1.472382 2.245755 3.273668 10 H 1.915397 1.703017 2.125104 2.375865 2.637130 11 H 3.290220 2.762585 2.190646 3.202567 4.182781 12 C 2.245756 1.472386 1.941370 2.316065 3.301760 13 H 3.202590 2.190684 2.762638 3.290226 4.221171 14 H 2.375837 2.125115 1.703032 1.915348 3.421956 6 7 8 9 10 6 H 0.000000 7 H 4.762634 0.000000 8 H 4.355491 2.673219 0.000000 9 C 2.779424 2.293422 3.301750 0.000000 10 H 2.384862 3.055932 3.421976 1.044841 0.000000 11 H 3.386032 2.664843 4.221139 1.022899 1.630322 12 C 2.293434 2.779469 3.273651 1.438414 2.046825 13 H 2.664896 3.386108 4.182766 2.168686 2.851425 14 H 3.055969 2.384915 2.637071 2.046821 2.714497 11 12 13 14 11 H 0.000000 12 C 2.168638 0.000000 13 H 2.542208 1.022925 0.000000 14 H 2.851379 1.044857 1.630347 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 0.729743 -1.111579 0.179649 2 6 0 1.334620 0.101832 -0.052681 3 6 0 -1.334622 0.101865 0.052709 4 6 0 -0.729774 -1.111551 -0.179662 5 1 0 1.228897 -1.988461 0.575006 6 1 0 2.380732 0.366667 0.052755 7 1 0 -2.380735 0.366720 -0.052660 8 1 0 -1.228951 -1.988410 -0.575017 9 6 0 -0.273611 0.918642 0.665113 10 1 0 0.354401 0.388355 1.310163 11 1 0 -0.484246 1.779903 1.175197 12 6 0 0.273644 0.918629 -0.665130 13 1 0 0.484303 1.779876 -1.175279 14 1 0 -0.354397 0.388323 -1.310161 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0591357 5.5599574 3.6719623 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 235.4014995639 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.702183 -0.083351 -0.083353 -0.702171 Ang= -90.80 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) = -233.174302635 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0039 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 0.033714831 0.026449455 -0.028326744 2 6 0.087605297 0.056481595 -0.054199487 3 6 0.087607215 -0.056478319 0.054194828 4 6 0.033715594 -0.026450023 0.028330679 5 1 0.001387572 0.000071081 0.000551792 6 1 0.002377224 0.000756197 0.000748840 7 1 0.002378057 -0.000757043 -0.000750319 8 1 0.001392751 -0.000074342 -0.000554425 9 6 -0.062708425 -0.112255491 -0.027510545 10 1 -0.002215687 -0.017656920 0.030382113 11 1 -0.060167512 -0.030123521 0.002851438 12 6 -0.062713531 0.112258870 0.027490973 13 1 -0.060147448 0.030113843 -0.002838319 14 1 -0.002225939 0.017664620 -0.030370822 ------------------------------------------------------------------- Cartesian Forces: Max 0.112258870 RMS 0.043377838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142485104 RMS 0.043049410 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.43D-01 DEPred=-7.74D-02 R=-3.14D+00 Trust test=-3.14D+00 RLast= 6.38D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56541. Iteration 1 RMS(Cart)= 0.20273168 RMS(Int)= 0.31218987 Iteration 2 RMS(Cart)= 0.14618137 RMS(Int)= 0.20548802 Iteration 3 RMS(Cart)= 0.11341917 RMS(Int)= 0.11049065 Iteration 4 RMS(Cart)= 0.07744196 RMS(Int)= 0.04062822 Iteration 5 RMS(Cart)= 0.02230799 RMS(Int)= 0.03028508 Iteration 6 RMS(Cart)= 0.00065969 RMS(Int)= 0.03027885 Iteration 7 RMS(Cart)= 0.00001119 RMS(Int)= 0.03027884 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.03027884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59947 0.05331 -0.03723 0.00000 -0.04960 2.54987 R2 2.84044 0.03368 -0.03843 0.00000 -0.05705 2.78339 R3 2.04788 0.00142 0.00374 0.00000 0.00374 2.05162 R4 2.04894 0.00040 0.00435 0.00000 0.00435 2.05329 R5 2.78241 0.05449 0.03886 0.00000 0.04519 2.82759 R6 2.59947 0.05332 -0.03723 0.00000 -0.04960 2.54987 R7 2.04894 0.00040 0.00435 0.00000 0.00435 2.05329 R8 2.78240 0.05450 0.03886 0.00000 0.04519 2.82759 R9 2.04786 0.00143 0.00375 0.00000 0.00375 2.05161 R10 1.97446 0.01650 0.05474 0.00000 0.05474 2.02920 R11 1.93300 0.06276 0.07383 0.00000 0.07383 2.00683 R12 2.71821 0.14249 0.12114 0.00000 0.14874 2.86695 R13 1.93305 0.06273 0.07380 0.00000 0.07380 2.00685 R14 1.97449 0.01648 0.05472 0.00000 0.05472 2.02922 A1 1.96772 0.03894 0.08284 0.00000 0.11708 2.08480 A2 2.18077 -0.01896 -0.04444 0.00000 -0.06186 2.11891 A3 2.13468 -0.01989 -0.03850 0.00000 -0.05555 2.07913 A4 2.24374 -0.01115 -0.07904 0.00000 -0.10887 2.13487 A5 1.81599 0.03242 0.18070 0.00000 0.23631 2.05229 A6 2.21453 -0.01845 -0.09737 0.00000 -0.12386 2.09067 A7 2.24375 -0.01115 -0.07905 0.00000 -0.10887 2.13488 A8 1.81599 0.03242 0.18070 0.00000 0.23630 2.05229 A9 2.21451 -0.01845 -0.09736 0.00000 -0.12385 2.09066 A10 1.96773 0.03894 0.08283 0.00000 0.11707 2.08480 A11 2.13468 -0.01989 -0.03849 0.00000 -0.05555 2.07913 A12 2.18077 -0.01896 -0.04444 0.00000 -0.06186 2.11891 A13 1.99146 -0.07206 -0.05686 0.00000 -0.08181 1.90965 A14 2.12480 0.00688 -0.12492 0.00000 -0.16423 1.96056 A15 1.46008 0.08964 0.30505 0.00000 0.42030 1.88038 A16 1.81650 0.01667 0.00772 0.00000 0.03141 1.84791 A17 1.92011 -0.03163 0.00127 0.00000 -0.00548 1.91464 A18 2.14066 -0.01497 -0.13086 0.00000 -0.19020 1.95046 A19 1.46005 0.08964 0.30507 0.00000 0.42032 1.88037 A20 2.12482 0.00688 -0.12493 0.00000 -0.16425 1.96057 A21 1.99145 -0.07206 -0.05685 0.00000 -0.08180 1.90965 A22 2.14070 -0.01497 -0.13089 0.00000 -0.19023 1.95048 A23 1.92009 -0.03163 0.00129 0.00000 -0.00546 1.91463 A24 1.81649 0.01667 0.00773 0.00000 0.03141 1.84790 D1 -3.06606 -0.04552 -0.02241 0.00000 -0.00329 -3.06936 D2 -0.06157 -0.02484 0.02265 0.00000 0.02249 -0.03908 D3 0.07236 -0.01338 -0.03253 0.00000 -0.02826 0.04410 D4 3.07685 0.00730 0.01252 0.00000 -0.00248 3.07438 D5 -0.59225 0.04359 0.26393 0.00000 0.23653 -0.35572 D6 2.55245 0.01242 0.27386 0.00000 0.26093 2.81338 D7 2.55242 0.01242 0.27388 0.00000 0.26095 2.81336 D8 -0.58607 -0.01875 0.28381 0.00000 0.28535 -0.30072 D9 1.25804 -0.05488 -0.55110 0.00000 -0.51034 0.74770 D10 -2.84836 -0.01044 -0.56822 0.00000 -0.53148 2.90334 D11 -0.64640 -0.05651 -0.69205 0.00000 -0.68649 -1.33289 D12 -2.01758 -0.03400 -0.50671 0.00000 -0.48470 -2.50228 D13 0.15921 0.01043 -0.52383 0.00000 -0.50585 -0.34664 D14 2.36117 -0.03563 -0.64766 0.00000 -0.66085 1.70032 D15 -3.06599 -0.04552 -0.02244 0.00000 -0.00333 -3.06932 D16 0.07240 -0.01338 -0.03255 0.00000 -0.02828 0.04412 D17 -0.06151 -0.02484 0.02261 0.00000 0.02246 -0.03905 D18 3.07687 0.00730 0.01251 0.00000 -0.00249 3.07439 D19 -0.64648 -0.05650 -0.69200 0.00000 -0.68644 -1.33293 D20 -2.84845 -0.01044 -0.56817 0.00000 -0.53144 2.90330 D21 1.25799 -0.05488 -0.55108 0.00000 -0.51031 0.74768 D22 2.36108 -0.03563 -0.64761 0.00000 -0.66080 1.70028 D23 0.15911 0.01043 -0.52377 0.00000 -0.50579 -0.34668 D24 -2.01763 -0.03400 -0.50668 0.00000 -0.48467 -2.50230 D25 -1.95727 0.11325 0.88408 0.00000 0.88715 -1.07012 D26 2.16379 0.04677 0.89454 0.00000 0.88750 3.05129 D27 0.02153 0.06663 0.97338 0.00000 0.98576 1.00729 D28 0.02155 0.06663 0.97337 0.00000 0.98575 1.00730 D29 -2.14057 0.00014 0.98383 0.00000 0.98610 -1.15447 D30 2.00035 0.02000 1.06268 0.00000 1.08436 3.08472 D31 2.16382 0.04677 0.89452 0.00000 0.88749 3.05131 D32 0.00169 -0.01971 0.90498 0.00000 0.88784 0.88953 D33 -2.14057 0.00015 0.98383 0.00000 0.98610 -1.15447 Item Value Threshold Converged? Maximum Force 0.142485 0.000450 NO RMS Force 0.043049 0.000300 NO Maximum Displacement 1.706408 0.001800 NO RMS Displacement 0.529376 0.001200 NO Predicted change in Energy=-2.505913D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207079 0.702558 0.220827 2 6 0 0.050638 1.397788 0.221493 3 6 0 0.050636 -1.397791 -0.221486 4 6 0 1.207071 -0.702555 -0.220875 5 1 0 2.144776 1.164057 0.514804 6 1 0 0.007682 2.453554 0.474700 7 1 0 0.007673 -2.453564 -0.474662 8 1 0 2.144756 -1.164050 -0.514882 9 6 0 -1.175338 -0.703863 0.282844 10 1 0 -1.146583 -0.662968 1.355488 11 1 0 -2.065720 -1.227289 0.035824 12 6 0 -1.175351 0.703863 -0.282812 13 1 0 -2.065739 1.227300 -0.035784 14 1 0 -1.146614 0.662959 -1.355463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349333 0.000000 3 C 2.438128 2.830458 0.000000 4 C 1.472904 2.438129 1.349332 0.000000 5 H 1.085670 2.127458 3.389780 2.214668 0.000000 6 H 2.137520 1.086555 3.913998 3.447229 2.496314 7 H 3.447229 3.913999 1.086554 2.137520 4.316645 8 H 2.214664 3.389778 2.127453 1.085666 2.545650 9 C 2.767269 2.433869 1.496295 2.435079 3.816555 10 H 2.948193 2.639317 2.111905 2.833051 3.857177 11 H 3.803912 3.377050 2.138747 3.324515 4.865823 12 C 2.435082 1.496297 2.433877 2.767271 3.445463 13 H 3.324536 2.138763 3.377074 3.803931 4.246832 14 H 2.833042 2.111913 2.639318 2.948178 3.818671 6 7 8 9 10 6 H 0.000000 7 H 4.998109 0.000000 8 H 4.316645 2.496315 0.000000 9 C 3.377222 2.243833 3.445456 0.000000 10 H 3.438143 2.808556 3.818676 1.073808 0.000000 11 H 4.247377 2.462378 4.246809 1.061966 1.704342 12 C 2.243839 3.377232 3.816552 1.517122 2.133795 13 H 2.462391 4.247400 4.865836 2.150286 2.520634 14 H 2.808582 3.438154 3.857157 2.133795 3.017837 11 12 13 14 11 H 0.000000 12 C 2.150264 0.000000 13 H 2.455633 1.061979 0.000000 14 H 2.520609 1.073815 1.704355 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 0.716707 -1.235435 0.148860 2 6 0 1.412709 -0.081549 0.079383 3 6 0 -1.413273 -0.071149 -0.079372 4 6 0 -0.725782 -1.230124 -0.148869 5 1 0 1.202048 -2.174921 0.394806 6 1 0 2.488782 -0.042551 0.224813 7 1 0 -2.489033 -0.024230 -0.224772 8 1 0 -1.218025 -2.166008 -0.394814 9 6 0 -0.667510 1.152095 0.352377 10 1 0 -0.518743 1.122809 1.415426 11 1 0 -1.209901 2.044476 0.159395 12 6 0 0.675976 1.147153 -0.352380 13 1 0 1.224932 2.035530 -0.159419 14 1 0 0.526986 1.118947 -1.415435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2167662 5.1371479 2.8246570 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 221.5449948018 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= 1.65D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708220 -0.016323 -0.016264 -0.705616 Ang= -89.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994506 0.000191 0.104666 0.001823 Ang= 12.02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.411651477 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0090 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 -0.002333694 -0.000250771 -0.001441548 2 6 0.011996462 0.002901866 -0.004687425 3 6 0.011995139 -0.002898522 0.004686691 4 6 -0.002336554 0.000252010 0.001441617 5 1 0.001321214 0.000346029 0.000264009 6 1 0.001829502 0.000399785 0.001277570 7 1 0.001829690 -0.000400116 -0.001278382 8 1 0.001323708 -0.000347593 -0.000264471 9 6 0.005889878 0.003726579 -0.014861897 10 1 0.001078277 0.001800815 0.020047986 11 1 -0.019780352 -0.012198335 -0.008924809 12 6 0.005881481 -0.003724448 0.014859721 13 1 -0.019771981 0.012192746 0.008923679 14 1 0.001077229 -0.001800045 -0.020042740 ------------------------------------------------------------------- Cartesian Forces: Max 0.020047986 RMS 0.008406366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024673003 RMS 0.005998063 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 5 3 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62869. Iteration 1 RMS(Cart)= 0.13182966 RMS(Int)= 0.09936457 Iteration 2 RMS(Cart)= 0.08190718 RMS(Int)= 0.01661185 Iteration 3 RMS(Cart)= 0.01314075 RMS(Int)= 0.00381123 Iteration 4 RMS(Cart)= 0.00019316 RMS(Int)= 0.00380606 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00380606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54987 -0.00081 -0.01022 0.00000 -0.01195 2.53792 R2 2.78339 -0.00052 -0.00686 0.00000 -0.00991 2.77348 R3 2.05162 0.00136 0.00181 0.00000 0.00181 2.05343 R4 2.05329 0.00061 0.00210 0.00000 0.00210 2.05539 R5 2.82759 0.01125 0.01480 0.00000 0.01602 2.84361 R6 2.54987 -0.00081 -0.01022 0.00000 -0.01195 2.53792 R7 2.05329 0.00061 0.00210 0.00000 0.00210 2.05539 R8 2.82759 0.01124 0.01480 0.00000 0.01602 2.84361 R9 2.05161 0.00136 0.00181 0.00000 0.00181 2.05342 R10 2.02920 0.02012 0.02645 0.00000 0.02645 2.05565 R11 2.00683 0.02467 0.03568 0.00000 0.03568 2.04250 R12 2.86695 0.00855 0.04119 0.00000 0.04473 2.91167 R13 2.00685 0.02466 0.03566 0.00000 0.03566 2.04251 R14 2.02922 0.02012 0.02644 0.00000 0.02644 2.05566 A1 2.08480 0.00239 0.01850 0.00000 0.02258 2.10738 A2 2.11891 -0.00089 -0.01053 0.00000 -0.01258 2.10633 A3 2.07913 -0.00148 -0.00788 0.00000 -0.00992 2.06922 A4 2.13487 -0.00229 -0.01945 0.00000 -0.02355 2.11133 A5 2.05229 0.00070 0.05236 0.00000 0.06061 2.11290 A6 2.09067 0.00172 -0.03040 0.00000 -0.03430 2.05637 A7 2.13488 -0.00229 -0.01945 0.00000 -0.02355 2.11133 A8 2.05229 0.00070 0.05236 0.00000 0.06061 2.11290 A9 2.09066 0.00172 -0.03039 0.00000 -0.03430 2.05636 A10 2.08480 0.00239 0.01850 0.00000 0.02258 2.10738 A11 2.07913 -0.00148 -0.00788 0.00000 -0.00992 2.06922 A12 2.11891 -0.00089 -0.01053 0.00000 -0.01258 2.10633 A13 1.90965 -0.00218 -0.01179 0.00000 -0.01620 1.89345 A14 1.96056 0.00210 -0.03565 0.00000 -0.04025 1.92032 A15 1.88038 -0.00057 0.07496 0.00000 0.09043 1.97080 A16 1.84791 0.00123 -0.01116 0.00000 -0.00887 1.83904 A17 1.91464 -0.00128 0.00486 0.00000 0.00254 1.91718 A18 1.95046 0.00058 -0.02593 0.00000 -0.03219 1.91827 A19 1.88037 -0.00057 0.07496 0.00000 0.09043 1.97080 A20 1.96057 0.00210 -0.03565 0.00000 -0.04025 1.92032 A21 1.90965 -0.00219 -0.01179 0.00000 -0.01620 1.89345 A22 1.95048 0.00058 -0.02594 0.00000 -0.03220 1.91828 A23 1.91463 -0.00128 0.00486 0.00000 0.00255 1.91717 A24 1.84790 0.00123 -0.01116 0.00000 -0.00886 1.83904 D1 -3.06936 -0.00150 -0.02284 0.00000 -0.02128 -3.09063 D2 -0.03908 -0.00008 0.01104 0.00000 0.01109 -0.02799 D3 0.04410 -0.00070 -0.01841 0.00000 -0.01795 0.02615 D4 3.07438 0.00072 0.01548 0.00000 0.01441 3.08879 D5 -0.35572 0.00124 0.14477 0.00000 0.14280 -0.21292 D6 2.81338 0.00044 0.14047 0.00000 0.13959 2.95297 D7 2.81336 0.00044 0.14048 0.00000 0.13960 2.95297 D8 -0.30072 -0.00035 0.13618 0.00000 0.13640 -0.16433 D9 0.74770 -0.00301 -0.29194 0.00000 -0.28895 0.45874 D10 2.90334 -0.00130 -0.29768 0.00000 -0.29429 2.60905 D11 -1.33289 0.00009 -0.33792 0.00000 -0.33777 -1.67066 D12 -2.50228 -0.00189 -0.25870 0.00000 -0.25711 -2.75938 D13 -0.34664 -0.00019 -0.26444 0.00000 -0.26244 -0.60908 D14 1.70032 0.00121 -0.30468 0.00000 -0.30592 1.39440 D15 -3.06932 -0.00150 -0.02286 0.00000 -0.02130 -3.09062 D16 0.04412 -0.00070 -0.01842 0.00000 -0.01796 0.02615 D17 -0.03905 -0.00008 0.01102 0.00000 0.01108 -0.02798 D18 3.07439 0.00072 0.01547 0.00000 0.01441 3.08880 D19 -1.33293 0.00010 -0.33790 0.00000 -0.33774 -1.67067 D20 2.90330 -0.00130 -0.29766 0.00000 -0.29426 2.60904 D21 0.74768 -0.00301 -0.29193 0.00000 -0.28894 0.45873 D22 1.70028 0.00121 -0.30466 0.00000 -0.30590 1.39438 D23 -0.34668 -0.00019 -0.26441 0.00000 -0.26241 -0.60909 D24 -2.50230 -0.00189 -0.25869 0.00000 -0.25709 -2.75940 D25 -1.07012 0.00660 0.42529 0.00000 0.42551 -0.64461 D26 3.05129 0.00397 0.43670 0.00000 0.43584 -2.79605 D27 1.00729 0.00291 0.46260 0.00000 0.46411 1.47140 D28 1.00730 0.00291 0.46259 0.00000 0.46410 1.47140 D29 -1.15447 0.00029 0.47400 0.00000 0.47443 -0.68003 D30 3.08472 -0.00078 0.49990 0.00000 0.50270 -2.69577 D31 3.05131 0.00397 0.43669 0.00000 0.43584 -2.79604 D32 0.88953 0.00135 0.44810 0.00000 0.44617 1.33570 D33 -1.15447 0.00029 0.47400 0.00000 0.47443 -0.68003 Item Value Threshold Converged? Maximum Force 0.024673 0.000450 NO RMS Force 0.005998 0.000300 NO Maximum Displacement 0.756242 0.001800 NO RMS Displacement 0.215282 0.001200 NO Predicted change in Energy=-4.832107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253962 0.722229 0.129958 2 6 0 0.106232 1.419646 0.130869 3 6 0 0.106231 -1.419647 -0.130869 4 6 0 1.253959 -0.722228 -0.129999 5 1 0 2.205172 1.219591 0.299043 6 1 0 0.106394 2.497543 0.276332 7 1 0 0.106389 -2.497544 -0.276321 8 1 0 2.205162 -1.219587 -0.299111 9 6 0 -1.208382 -0.751642 0.168966 10 1 0 -1.434568 -0.893120 1.223549 11 1 0 -2.006298 -1.248763 -0.364353 12 6 0 -1.208389 0.751641 -0.168933 13 1 0 -2.006299 1.248766 0.364402 14 1 0 -1.434600 0.893115 -1.223515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343010 0.000000 3 C 2.443962 2.851332 0.000000 4 C 1.467663 2.443963 1.343009 0.000000 5 H 1.086627 2.115148 3.399405 2.204437 0.000000 6 H 2.118980 1.087667 3.938298 3.442228 2.457345 7 H 3.442227 3.938298 1.087667 2.118980 4.307322 8 H 2.204435 3.399404 2.115146 1.086625 2.511449 9 C 2.870010 2.538534 1.504772 2.480598 3.943986 10 H 3.321669 2.986118 2.117956 3.014875 4.308824 11 H 3.841672 3.439249 2.132251 3.310806 4.926392 12 C 2.480600 1.504773 2.538536 2.870011 3.477122 13 H 3.310817 2.132258 3.439259 3.841683 4.212079 14 H 3.014873 2.117960 2.986119 3.321665 3.958877 6 7 8 9 10 6 H 0.000000 7 H 5.025567 0.000000 8 H 4.307321 2.457345 0.000000 9 C 3.506760 2.230488 3.477118 0.000000 10 H 3.842965 2.682971 3.958877 1.087806 0.000000 11 H 4.348419 2.455739 4.212066 1.080846 1.724757 12 C 2.230491 3.506762 3.943986 1.540790 2.166888 13 H 2.455743 4.348428 4.926401 2.162522 2.377538 14 H 2.682983 3.842967 4.308817 2.166888 3.029647 11 12 13 14 11 H 0.000000 12 C 2.162513 0.000000 13 H 2.601679 1.080852 0.000000 14 H 2.377528 1.087809 1.724764 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 -1.263867 -0.727875 0.093648 2 6 0 -0.116113 -1.424423 0.059617 3 6 0 -0.116212 1.424415 -0.059613 4 6 0 -1.263917 0.727788 -0.093651 5 1 0 -2.215057 -1.233113 0.237628 6 1 0 -0.116236 -2.508251 0.150921 7 1 0 -0.116410 2.508244 -0.150905 8 1 0 -2.215140 1.232958 -0.237631 9 6 0 1.198428 0.742279 0.206376 10 1 0 1.424626 0.830779 1.266717 11 1 0 1.996318 1.265511 -0.301391 12 6 0 1.198481 -0.742197 -0.206377 13 1 0 1.996416 -1.265378 0.301384 14 1 0 1.424680 -0.830676 -1.266724 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0593321 5.0532125 2.6583257 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 218.8001815053 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006889 0.000000 -0.000016 Ang= -0.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708320 0.011833 0.011790 0.705693 Ang= 89.80 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417995685 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0097 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 -0.000904924 0.000161295 -0.000810659 2 6 0.003488707 0.000970899 0.000282092 3 6 0.003488564 -0.000970476 -0.000282398 4 6 -0.000904971 -0.000160437 0.000810897 5 1 0.000653355 0.000259048 0.000085695 6 1 0.000781290 0.000265717 0.000797056 7 1 0.000781382 -0.000265994 -0.000797385 8 1 0.000654630 -0.000259761 -0.000085828 9 6 0.005659215 0.005246920 -0.002554562 10 1 -0.001245987 -0.000813577 0.010023795 11 1 -0.008433292 -0.004145567 -0.005456259 12 6 0.005657559 -0.005244727 0.002554286 13 1 -0.008429938 0.004143238 0.005454643 14 1 -0.001245591 0.000813424 -0.010021372 ------------------------------------------------------------------- Cartesian Forces: Max 0.010023795 RMS 0.003800194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010824938 RMS 0.002629182 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 6 ITU= 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.01164 0.01354 0.01563 0.01972 Eigenvalues --- 0.02012 0.02349 0.03492 0.03689 0.05373 Eigenvalues --- 0.05382 0.09271 0.09462 0.09473 0.12161 Eigenvalues --- 0.15905 0.15949 0.15995 0.15997 0.20805 Eigenvalues --- 0.20905 0.21999 0.26049 0.29947 0.30207 Eigenvalues --- 0.32601 0.32629 0.32694 0.34904 0.34905 Eigenvalues --- 0.34998 0.35018 0.35021 0.54258 0.55896 Eigenvalues --- 1.83038 RFO step: Lambda=-3.25780856D-04 EMin= 1.13760873D-03 Quartic linear search produced a step of -0.00933. Iteration 1 RMS(Cart)= 0.01489876 RMS(Int)= 0.00011269 Iteration 2 RMS(Cart)= 0.00013999 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53792 -0.00040 -0.00004 0.00056 0.00052 2.53845 R2 2.77348 -0.00003 -0.00001 -0.00105 -0.00105 2.77243 R3 2.05343 0.00070 0.00001 0.00019 0.00020 2.05363 R4 2.05539 0.00037 0.00001 -0.00011 -0.00009 2.05530 R5 2.84361 0.00440 0.00007 0.00366 0.00372 2.84733 R6 2.53792 -0.00040 -0.00004 0.00056 0.00052 2.53844 R7 2.05539 0.00037 0.00001 -0.00011 -0.00009 2.05530 R8 2.84361 0.00440 0.00007 0.00366 0.00372 2.84733 R9 2.05342 0.00071 0.00001 0.00019 0.00020 2.05363 R10 2.05565 0.01008 0.00015 0.00385 0.00399 2.05965 R11 2.04250 0.01082 0.00020 0.00313 0.00333 2.04583 R12 2.91167 0.00152 0.00019 -0.00399 -0.00380 2.90788 R13 2.04251 0.01082 0.00020 0.00313 0.00333 2.04584 R14 2.05566 0.01008 0.00015 0.00385 0.00399 2.05965 A1 2.10738 0.00055 0.00006 -0.00012 -0.00006 2.10732 A2 2.10633 -0.00020 -0.00004 0.00051 0.00047 2.10680 A3 2.06922 -0.00035 -0.00002 -0.00030 -0.00032 2.06889 A4 2.11133 -0.00094 -0.00007 -0.00123 -0.00130 2.11003 A5 2.11290 0.00010 0.00021 -0.00439 -0.00420 2.10871 A6 2.05637 0.00085 -0.00013 0.00609 0.00596 2.06232 A7 2.11133 -0.00094 -0.00007 -0.00123 -0.00130 2.11003 A8 2.11290 0.00010 0.00021 -0.00438 -0.00420 2.10871 A9 2.05636 0.00085 -0.00013 0.00609 0.00596 2.06232 A10 2.10738 0.00055 0.00006 -0.00012 -0.00006 2.10731 A11 2.06922 -0.00035 -0.00002 -0.00030 -0.00032 2.06889 A12 2.10633 -0.00020 -0.00004 0.00051 0.00047 2.10680 A13 1.89345 0.00002 -0.00002 0.00203 0.00200 1.89546 A14 1.92032 0.00091 -0.00015 0.00204 0.00188 1.92220 A15 1.97080 -0.00072 0.00027 -0.00458 -0.00434 1.96646 A16 1.83904 0.00031 -0.00008 0.00697 0.00688 1.84592 A17 1.91718 0.00018 0.00005 -0.00234 -0.00228 1.91489 A18 1.91827 -0.00061 -0.00008 -0.00327 -0.00335 1.91493 A19 1.97080 -0.00071 0.00027 -0.00458 -0.00434 1.96646 A20 1.92032 0.00091 -0.00015 0.00204 0.00188 1.92220 A21 1.89345 0.00002 -0.00002 0.00203 0.00200 1.89546 A22 1.91828 -0.00061 -0.00008 -0.00327 -0.00335 1.91493 A23 1.91717 0.00018 0.00005 -0.00234 -0.00228 1.91489 A24 1.83904 0.00031 -0.00008 0.00697 0.00688 1.84592 D1 -3.09063 -0.00031 -0.00014 -0.00715 -0.00727 -3.09791 D2 -0.02799 -0.00015 0.00006 0.00035 0.00041 -0.02758 D3 0.02615 -0.00019 -0.00011 -0.00296 -0.00305 0.02309 D4 3.08879 -0.00003 0.00010 0.00454 0.00464 3.09343 D5 -0.21292 0.00008 0.00082 -0.01194 -0.01112 -0.22404 D6 2.95297 -0.00004 0.00078 -0.01605 -0.01526 2.93771 D7 2.95297 -0.00004 0.00078 -0.01605 -0.01526 2.93771 D8 -0.16433 -0.00016 0.00075 -0.02016 -0.01940 -0.18373 D9 0.45874 0.00028 -0.00164 0.02105 0.01941 0.47815 D10 2.60905 -0.00035 -0.00167 0.01507 0.01338 2.62243 D11 -1.67066 0.00051 -0.00186 0.02561 0.02374 -1.64691 D12 -2.75938 0.00036 -0.00144 0.02802 0.02658 -2.73280 D13 -0.60908 -0.00027 -0.00148 0.02203 0.02056 -0.58852 D14 1.39440 0.00059 -0.00167 0.03257 0.03092 1.42532 D15 -3.09062 -0.00031 -0.00014 -0.00714 -0.00727 -3.09789 D16 0.02615 -0.00019 -0.00011 -0.00296 -0.00305 0.02310 D17 -0.02798 -0.00015 0.00006 0.00035 0.00041 -0.02756 D18 3.08880 -0.00003 0.00010 0.00454 0.00463 3.09343 D19 -1.67067 0.00051 -0.00186 0.02561 0.02374 -1.64693 D20 2.60904 -0.00035 -0.00167 0.01507 0.01338 2.62241 D21 0.45873 0.00028 -0.00164 0.02105 0.01941 0.47814 D22 1.39438 0.00059 -0.00167 0.03257 0.03092 1.42530 D23 -0.60909 -0.00027 -0.00148 0.02203 0.02056 -0.58854 D24 -2.75940 0.00036 -0.00144 0.02801 0.02658 -2.73281 D25 -0.64461 0.00022 0.00234 -0.03071 -0.02836 -0.67297 D26 -2.79605 0.00000 0.00242 -0.02768 -0.02527 -2.82131 D27 1.47140 -0.00012 0.00254 -0.03289 -0.03035 1.44105 D28 1.47140 -0.00012 0.00254 -0.03289 -0.03035 1.44105 D29 -0.68003 -0.00033 0.00261 -0.02987 -0.02726 -0.70729 D30 -2.69577 -0.00045 0.00273 -0.03507 -0.03234 -2.72811 D31 -2.79604 0.00000 0.00242 -0.02768 -0.02527 -2.82131 D32 1.33570 -0.00021 0.00249 -0.02466 -0.02217 1.31353 D33 -0.68003 -0.00033 0.00261 -0.02986 -0.02726 -0.70729 Item Value Threshold Converged? Maximum Force 0.010825 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.041163 0.001800 NO RMS Displacement 0.014921 0.001200 NO Predicted change in Energy=-1.644737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251721 0.721079 0.134693 2 6 0 0.104410 1.419719 0.133943 3 6 0 0.104409 -1.419719 -0.133943 4 6 0 1.251718 -0.721077 -0.134735 5 1 0 2.202387 1.215358 0.316115 6 1 0 0.105578 2.495591 0.293349 7 1 0 0.105573 -2.495592 -0.293336 8 1 0 2.202378 -1.215354 -0.316184 9 6 0 -1.207952 -0.748480 0.178174 10 1 0 -1.418552 -0.873643 1.240202 11 1 0 -2.015081 -1.247888 -0.342570 12 6 0 -1.207959 0.748479 -0.178142 13 1 0 -2.015081 1.247890 0.342620 14 1 0 -1.418584 0.873638 -1.240169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343287 0.000000 3 C 2.443667 2.852047 0.000000 4 C 1.467108 2.443668 1.343287 0.000000 5 H 1.086734 2.115764 3.398190 2.203819 0.000000 6 H 2.118421 1.087618 3.938557 3.441489 2.456852 7 H 3.441488 3.938557 1.087617 2.118421 4.305719 8 H 2.203818 3.398190 2.115763 1.086733 2.511606 9 C 2.865569 2.534825 1.506741 2.479645 3.937779 10 H 3.300856 2.966941 2.122707 3.007336 4.281246 11 H 3.844035 3.440267 2.136654 3.315524 4.928335 12 C 2.479646 1.506742 2.534826 2.865570 3.477460 13 H 3.315533 2.136660 3.440275 3.844044 4.217677 14 H 3.007333 2.122710 2.966940 3.300851 3.956037 6 7 8 9 10 6 H 0.000000 7 H 5.025546 0.000000 8 H 4.305719 2.456853 0.000000 9 C 3.501803 2.236084 3.477458 0.000000 10 H 3.817230 2.702853 3.956038 1.089918 0.000000 11 H 4.349164 2.460968 4.217667 1.082608 1.732361 12 C 2.236087 3.501804 3.937778 1.538781 2.165025 13 H 2.460972 4.349169 4.928342 2.159628 2.379581 14 H 2.702865 3.817232 4.281239 2.165025 3.034013 11 12 13 14 11 H 0.000000 12 C 2.159621 0.000000 13 H 2.588125 1.082613 0.000000 14 H 2.379572 1.089921 1.732366 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 -1.262466 -0.727155 0.096811 2 6 0 -0.115146 -1.424783 0.059501 3 6 0 -0.115186 1.424780 -0.059497 4 6 0 -1.262486 0.727120 -0.096814 5 1 0 -2.213123 -1.230260 0.252145 6 1 0 -0.116297 -2.507520 0.162414 7 1 0 -0.116367 2.507518 -0.162396 8 1 0 -2.213156 1.230198 -0.252147 9 6 0 1.197188 0.738153 0.217064 10 1 0 1.407803 0.807597 1.284182 11 1 0 2.004303 1.264126 -0.276857 12 6 0 1.197209 -0.738119 -0.217066 13 1 0 2.004346 -1.264075 0.276849 14 1 0 1.407820 -0.807553 -1.284188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0615729 5.0535545 2.6648014 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 218.8268704875 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= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001079 0.000000 0.000010 Ang= -0.12 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) = -233.418278029 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0097 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 -0.000901220 0.000418036 -0.000385342 2 6 0.002992471 0.000395981 0.000383340 3 6 0.002992200 -0.000395961 -0.000383530 4 6 -0.000901467 -0.000417154 0.000385634 5 1 0.000608986 0.000307744 -0.000035313 6 1 0.000458745 0.000257367 0.000476697 7 1 0.000458909 -0.000257673 -0.000477090 8 1 0.000610071 -0.000308369 0.000035169 9 6 0.005448390 0.003810197 -0.002590183 10 1 -0.001083020 -0.000915138 0.008517546 11 1 -0.007525361 -0.003982548 -0.004220875 12 6 0.005446646 -0.003808192 0.002589840 13 1 -0.007522622 0.003980665 0.004219582 14 1 -0.001082728 0.000915045 -0.008515475 ------------------------------------------------------------------- Cartesian Forces: Max 0.008517546 RMS 0.003288318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009478246 RMS 0.002261070 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.82D-04 DEPred=-1.64D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 7.1352D-01 3.6593D-01 Trust test= 1.72D+00 RLast= 1.22D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.01165 0.01382 0.01559 0.01972 Eigenvalues --- 0.02034 0.02349 0.03618 0.03723 0.05398 Eigenvalues --- 0.05444 0.09231 0.09401 0.09822 0.12116 Eigenvalues --- 0.15460 0.15958 0.15998 0.15999 0.20472 Eigenvalues --- 0.20719 0.21999 0.27312 0.29424 0.29937 Eigenvalues --- 0.32601 0.32694 0.32704 0.34865 0.34905 Eigenvalues --- 0.34976 0.35021 0.35054 0.44808 0.54236 Eigenvalues --- 0.56183 RFO step: Lambda=-5.95041359D-04 EMin= 1.14074093D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01084589 RMS(Int)= 0.00011246 Iteration 2 RMS(Cart)= 0.00008176 RMS(Int)= 0.00006545 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53845 -0.00046 0.00105 -0.00189 -0.00082 2.53763 R2 2.77243 0.00028 -0.00209 0.00029 -0.00175 2.77069 R3 2.05363 0.00067 0.00041 0.00149 0.00189 2.05552 R4 2.05530 0.00033 -0.00019 0.00052 0.00033 2.05563 R5 2.84733 0.00336 0.00744 0.00561 0.01302 2.86035 R6 2.53844 -0.00045 0.00105 -0.00189 -0.00081 2.53763 R7 2.05530 0.00033 -0.00019 0.00052 0.00033 2.05563 R8 2.84733 0.00336 0.00744 0.00561 0.01302 2.86035 R9 2.05363 0.00067 0.00041 0.00149 0.00190 2.05552 R10 2.05965 0.00861 0.00798 0.01435 0.02233 2.08198 R11 2.04583 0.00948 0.00666 0.01802 0.02468 2.07051 R12 2.90788 0.00231 -0.00759 0.01714 0.00950 2.91738 R13 2.04584 0.00947 0.00666 0.01801 0.02467 2.07051 R14 2.05965 0.00861 0.00798 0.01435 0.02233 2.08198 A1 2.10732 0.00041 -0.00013 0.00418 0.00401 2.11132 A2 2.10680 -0.00018 0.00093 -0.00264 -0.00169 2.10511 A3 2.06889 -0.00023 -0.00065 -0.00164 -0.00227 2.06662 A4 2.11003 -0.00066 -0.00259 -0.00387 -0.00645 2.10359 A5 2.10871 0.00028 -0.00839 0.00789 -0.00068 2.10803 A6 2.06232 0.00039 0.01191 -0.00401 0.00792 2.07025 A7 2.11003 -0.00066 -0.00259 -0.00387 -0.00645 2.10359 A8 2.10871 0.00028 -0.00839 0.00788 -0.00068 2.10803 A9 2.06232 0.00039 0.01191 -0.00401 0.00792 2.07024 A10 2.10731 0.00041 -0.00013 0.00418 0.00401 2.11132 A11 2.06889 -0.00023 -0.00065 -0.00164 -0.00227 2.06662 A12 2.10680 -0.00018 0.00093 -0.00264 -0.00169 2.10511 A13 1.89546 -0.00007 0.00401 -0.00536 -0.00131 1.89414 A14 1.92220 0.00072 0.00377 -0.00376 0.00006 1.92226 A15 1.96646 -0.00074 -0.00869 0.01035 0.00142 1.96787 A16 1.84592 -0.00003 0.01376 -0.00547 0.00825 1.85417 A17 1.91489 0.00034 -0.00457 0.00148 -0.00303 1.91187 A18 1.91493 -0.00018 -0.00669 0.00169 -0.00494 1.90999 A19 1.96646 -0.00073 -0.00868 0.01035 0.00142 1.96788 A20 1.92220 0.00072 0.00377 -0.00376 0.00005 1.92226 A21 1.89546 -0.00007 0.00401 -0.00536 -0.00131 1.89414 A22 1.91493 -0.00018 -0.00670 0.00169 -0.00494 1.90999 A23 1.91489 0.00034 -0.00457 0.00148 -0.00302 1.91187 A24 1.84592 -0.00003 0.01376 -0.00547 0.00825 1.85417 D1 -3.09791 -0.00016 -0.01455 0.00275 -0.01174 -3.10965 D2 -0.02758 -0.00014 0.00083 0.00271 0.00353 -0.02405 D3 0.02309 -0.00015 -0.00610 -0.00287 -0.00889 0.01421 D4 3.09343 -0.00013 0.00927 -0.00290 0.00638 3.09981 D5 -0.22404 0.00000 -0.02223 0.02323 0.00107 -0.22297 D6 2.93771 -0.00001 -0.03051 0.02873 -0.00173 2.93598 D7 2.93771 -0.00001 -0.03052 0.02873 -0.00173 2.93598 D8 -0.18373 -0.00002 -0.03880 0.03423 -0.00453 -0.18826 D9 0.47815 0.00018 0.03881 -0.05119 -0.01244 0.46571 D10 2.62243 -0.00003 0.02676 -0.04446 -0.01779 2.60464 D11 -1.64691 0.00029 0.04749 -0.05609 -0.00862 -1.65554 D12 -2.73280 0.00016 0.05317 -0.05123 0.00198 -2.73082 D13 -0.58852 -0.00006 0.04111 -0.04450 -0.00337 -0.59189 D14 1.42532 0.00026 0.06184 -0.05613 0.00580 1.43112 D15 -3.09789 -0.00016 -0.01454 0.00274 -0.01175 -3.10964 D16 0.02310 -0.00015 -0.00610 -0.00287 -0.00889 0.01421 D17 -0.02756 -0.00014 0.00083 0.00271 0.00352 -0.02404 D18 3.09343 -0.00013 0.00927 -0.00290 0.00638 3.09981 D19 -1.64693 0.00029 0.04749 -0.05608 -0.00861 -1.65554 D20 2.62241 -0.00003 0.02676 -0.04445 -0.01778 2.60463 D21 0.47814 0.00018 0.03881 -0.05119 -0.01243 0.46571 D22 1.42530 0.00026 0.06184 -0.05612 0.00580 1.43111 D23 -0.58854 -0.00006 0.04111 -0.04449 -0.00336 -0.59190 D24 -2.73281 0.00016 0.05316 -0.05122 0.00198 -2.73083 D25 -0.67297 0.00029 -0.05672 0.07350 0.01680 -0.65617 D26 -2.82131 0.00000 -0.05053 0.06987 0.01935 -2.80196 D27 1.44105 -0.00006 -0.06070 0.07466 0.01395 1.45500 D28 1.44105 -0.00006 -0.06071 0.07466 0.01395 1.45500 D29 -0.70729 -0.00035 -0.05452 0.07102 0.01650 -0.69079 D30 -2.72811 -0.00041 -0.06469 0.07582 0.01110 -2.71701 D31 -2.82131 0.00000 -0.05053 0.06987 0.01935 -2.80196 D32 1.31353 -0.00029 -0.04434 0.06623 0.02190 1.33543 D33 -0.70729 -0.00035 -0.05451 0.07102 0.01650 -0.69079 Item Value Threshold Converged? Maximum Force 0.009478 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.038110 0.001800 NO RMS Displacement 0.010856 0.001200 NO Predicted change in Energy=-4.764177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253459 0.721400 0.130396 2 6 0 0.109190 1.424180 0.127289 3 6 0 0.109188 -1.424178 -0.127292 4 6 0 1.253457 -0.721397 -0.130435 5 1 0 2.205973 1.214649 0.310934 6 1 0 0.120636 2.499314 0.292353 7 1 0 0.120631 -2.499314 -0.292348 8 1 0 2.205965 -1.214645 -0.311000 9 6 0 -1.212219 -0.751427 0.176641 10 1 0 -1.430970 -0.877937 1.249006 11 1 0 -2.023564 -1.252704 -0.362736 12 6 0 -1.212224 0.751426 -0.176609 13 1 0 -2.023557 1.252702 0.362787 14 1 0 -1.431001 0.877933 -1.248969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342856 0.000000 3 C 2.445253 2.859712 0.000000 4 C 1.466184 2.445254 1.342856 0.000000 5 H 1.087736 2.115213 3.398816 2.202355 0.000000 6 H 2.114355 1.087792 3.945887 3.440205 2.449355 7 H 3.440204 3.945887 1.087792 2.114355 4.301873 8 H 2.202355 3.398818 2.115213 1.087736 2.507643 9 C 2.872443 2.545943 1.513634 2.484906 3.945570 10 H 3.318935 2.988325 2.136507 3.022170 4.299564 11 H 3.857350 3.457524 2.152549 3.327930 4.942736 12 C 2.484904 1.513634 2.545941 2.872441 3.483725 13 H 3.327931 2.152550 3.457523 3.857351 4.230018 14 H 3.022164 2.136507 2.988320 3.318929 3.971681 6 7 8 9 10 6 H 0.000000 7 H 5.032708 0.000000 8 H 4.301875 2.449355 0.000000 9 C 3.515283 2.247565 3.483727 0.000000 10 H 3.837772 2.722517 3.971686 1.101736 0.000000 11 H 4.370855 2.481242 4.230017 1.095667 1.757649 12 C 2.247567 3.515281 3.945569 1.543811 2.176018 13 H 2.481243 4.370854 4.942737 2.170128 2.382471 14 H 2.722523 3.837770 4.299557 2.176016 3.053352 11 12 13 14 11 H 0.000000 12 C 2.170127 0.000000 13 H 2.608341 1.095667 0.000000 14 H 2.382468 1.101736 1.757649 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 -1.263718 -0.726966 0.094370 2 6 0 -0.119464 -1.428746 0.056293 3 6 0 -0.119404 1.428750 -0.056291 4 6 0 -1.263688 0.727019 -0.094371 5 1 0 -2.216240 -1.228565 0.250163 6 1 0 -0.130931 -2.510759 0.167674 7 1 0 -0.130826 2.510765 -0.167663 8 1 0 -2.216188 1.228658 -0.250164 9 6 0 1.201993 0.741686 0.213783 10 1 0 1.420761 0.814694 1.291110 11 1 0 2.013341 1.269155 -0.300004 12 6 0 1.201960 -0.741735 -0.213784 13 1 0 2.013289 -1.269239 0.299998 14 1 0 1.420720 -0.814749 -1.291113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0374579 5.0251881 2.6505173 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 218.2185793572 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= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000353 0.000000 0.000017 Ang= 0.04 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) = -233.418716149 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -0.000073066 0.000732180 -0.000055638 2 6 0.000074666 -0.001464843 0.000697048 3 6 0.000074360 0.001464102 -0.000696986 4 6 -0.000073440 -0.000731821 0.000055755 5 1 0.000049653 0.000099631 -0.000195069 6 1 -0.000553921 0.000116558 -0.000087990 7 1 -0.000553799 -0.000116549 0.000087804 8 1 0.000049732 -0.000099670 0.000195087 9 6 0.001707160 0.000161686 -0.000681774 10 1 -0.000173523 -0.000586082 0.000646789 11 1 -0.001030383 -0.000395386 0.000827900 12 6 0.001706426 -0.000161348 0.000681683 13 1 -0.001030331 0.000395361 -0.000827928 14 1 -0.000173535 0.000586181 -0.000646683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707160 RMS 0.000678170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880857 RMS 0.000361994 Search for a local minimum. Step number 8 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 6 7 8 DE= -4.38D-04 DEPred=-4.76D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 7.1352D-01 2.5892D-01 Trust test= 9.20D-01 RLast= 8.63D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413179 trying DSYEV. Eigenvalues --- 0.00110 0.01166 0.01451 0.01548 0.01967 Eigenvalues --- 0.02034 0.02350 0.03615 0.03733 0.05417 Eigenvalues --- 0.05779 0.09218 0.09388 0.10019 0.12112 Eigenvalues --- 0.15974 0.15996 0.15998 0.16232 0.20788 Eigenvalues --- 0.21192 0.21999 0.27329 0.29943 0.30524 Eigenvalues --- 0.32601 0.32615 0.32694 0.34741 0.34905 Eigenvalues --- 0.34937 0.35021 0.35045 0.38064 0.54271 Eigenvalues --- 0.56017 RFO step: Lambda=-4.55121337D-04 EMin= 1.10494560D-03 Quartic linear search produced a step of -0.07447. Iteration 1 RMS(Cart)= 0.06054834 RMS(Int)= 0.00195710 Iteration 2 RMS(Cart)= 0.00230576 RMS(Int)= 0.00054166 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00054166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53763 -0.00030 0.00006 0.00192 0.00224 2.53987 R2 2.77069 0.00031 0.00013 0.00124 0.00185 2.77253 R3 2.05552 0.00006 -0.00014 0.00041 0.00027 2.05579 R4 2.05563 0.00010 -0.00002 -0.00025 -0.00028 2.05535 R5 2.86035 -0.00075 -0.00097 0.00035 -0.00082 2.85953 R6 2.53763 -0.00030 0.00006 0.00192 0.00225 2.53987 R7 2.05563 0.00010 -0.00002 -0.00025 -0.00028 2.05535 R8 2.86035 -0.00075 -0.00097 0.00035 -0.00082 2.85953 R9 2.05552 0.00006 -0.00014 0.00041 0.00027 2.05579 R10 2.08198 0.00073 -0.00166 0.00455 0.00289 2.08487 R11 2.07051 0.00054 -0.00184 0.00229 0.00046 2.07097 R12 2.91738 0.00012 -0.00071 -0.00897 -0.01020 2.90718 R13 2.07051 0.00054 -0.00184 0.00229 0.00046 2.07097 R14 2.08198 0.00073 -0.00166 0.00455 0.00289 2.08487 A1 2.11132 -0.00041 -0.00030 -0.00426 -0.00509 2.10623 A2 2.10511 0.00016 0.00013 0.00243 0.00283 2.10794 A3 2.06662 0.00025 0.00017 0.00178 0.00222 2.06884 A4 2.10359 0.00027 0.00048 0.00365 0.00471 2.10829 A5 2.10803 0.00060 0.00005 -0.01240 -0.01355 2.09448 A6 2.07025 -0.00088 -0.00059 0.00812 0.00809 2.07833 A7 2.10359 0.00027 0.00048 0.00365 0.00471 2.10829 A8 2.10803 0.00060 0.00005 -0.01240 -0.01355 2.09448 A9 2.07024 -0.00088 -0.00059 0.00813 0.00809 2.07833 A10 2.11132 -0.00041 -0.00030 -0.00426 -0.00509 2.10623 A11 2.06662 0.00025 0.00017 0.00178 0.00222 2.06884 A12 2.10511 0.00016 0.00013 0.00243 0.00283 2.10794 A13 1.89414 -0.00005 0.00010 0.00280 0.00346 1.89761 A14 1.92226 0.00023 0.00000 0.01217 0.01287 1.93512 A15 1.96787 -0.00028 -0.00011 -0.02005 -0.02236 1.94552 A16 1.85417 -0.00052 -0.00061 0.00162 0.00068 1.85485 A17 1.91187 0.00046 0.00023 -0.00035 0.00022 1.91209 A18 1.90999 0.00014 0.00037 0.00502 0.00628 1.91627 A19 1.96788 -0.00028 -0.00011 -0.02006 -0.02236 1.94552 A20 1.92226 0.00023 0.00000 0.01217 0.01287 1.93513 A21 1.89414 -0.00005 0.00010 0.00280 0.00346 1.89761 A22 1.90999 0.00014 0.00037 0.00502 0.00628 1.91627 A23 1.91187 0.00046 0.00023 -0.00035 0.00022 1.91209 A24 1.85417 -0.00052 -0.00061 0.00162 0.00068 1.85485 D1 -3.10965 0.00009 0.00087 0.00523 0.00590 -3.10375 D2 -0.02405 -0.00015 -0.00026 -0.00772 -0.00798 -0.03202 D3 0.01421 0.00003 0.00066 0.00250 0.00310 0.01731 D4 3.09981 -0.00021 -0.00048 -0.01045 -0.01077 3.08904 D5 -0.22297 0.00002 -0.00008 -0.03644 -0.03624 -0.25921 D6 2.93598 0.00007 0.00013 -0.03377 -0.03351 2.90247 D7 2.93598 0.00007 0.00013 -0.03377 -0.03351 2.90247 D8 -0.18826 0.00013 0.00034 -0.03111 -0.03079 -0.21905 D9 0.46571 0.00029 0.00093 0.08711 0.08762 0.55333 D10 2.60464 0.00045 0.00132 0.08840 0.08926 2.69390 D11 -1.65554 -0.00008 0.00064 0.09864 0.09930 -1.55623 D12 -2.73082 0.00009 -0.00015 0.07427 0.07389 -2.65693 D13 -0.59189 0.00025 0.00025 0.07556 0.07553 -0.51636 D14 1.43112 -0.00028 -0.00043 0.08580 0.08558 1.51669 D15 -3.10964 0.00009 0.00087 0.00523 0.00589 -3.10374 D16 0.01421 0.00003 0.00066 0.00250 0.00310 0.01731 D17 -0.02404 -0.00015 -0.00026 -0.00772 -0.00798 -0.03202 D18 3.09981 -0.00021 -0.00048 -0.01046 -0.01077 3.08904 D19 -1.65554 -0.00008 0.00064 0.09864 0.09930 -1.55624 D20 2.60463 0.00045 0.00132 0.08840 0.08926 2.69389 D21 0.46571 0.00029 0.00093 0.08711 0.08762 0.55333 D22 1.43111 -0.00028 -0.00043 0.08580 0.08558 1.51668 D23 -0.59190 0.00025 0.00025 0.07556 0.07553 -0.51637 D24 -2.73083 0.00009 -0.00015 0.07427 0.07389 -2.65694 D25 -0.65617 -0.00019 -0.00125 -0.12231 -0.12341 -0.77958 D26 -2.80196 -0.00040 -0.00144 -0.12774 -0.12897 -2.93093 D27 1.45500 -0.00011 -0.00104 -0.13234 -0.13351 1.32150 D28 1.45500 -0.00011 -0.00104 -0.13234 -0.13350 1.32150 D29 -0.69079 -0.00032 -0.00123 -0.13776 -0.13906 -0.82985 D30 -2.71701 -0.00003 -0.00083 -0.14237 -0.14360 -2.86061 D31 -2.80196 -0.00040 -0.00144 -0.12774 -0.12897 -2.93093 D32 1.33543 -0.00061 -0.00163 -0.13316 -0.13453 1.20091 D33 -0.69079 -0.00032 -0.00123 -0.13776 -0.13906 -0.82985 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.210613 0.001800 NO RMS Displacement 0.061088 0.001200 NO Predicted change in Energy=-2.790759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243686 0.716788 0.156050 2 6 0 0.097438 1.418621 0.155988 3 6 0 0.097435 -1.418619 -0.155990 4 6 0 1.243683 -0.716785 -0.156089 5 1 0 2.193684 1.202357 0.368674 6 1 0 0.099443 2.488329 0.352688 7 1 0 0.099437 -2.488329 -0.352684 8 1 0 2.193674 -1.202353 -0.368739 9 6 0 -1.205128 -0.740344 0.208755 10 1 0 -1.350693 -0.816415 1.299727 11 1 0 -2.055919 -1.255643 -0.251284 12 6 0 -1.205134 0.740343 -0.208723 13 1 0 -2.055915 1.255642 0.251336 14 1 0 -1.350725 0.816410 -1.299692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344044 0.000000 3 C 2.443609 2.854341 0.000000 4 C 1.467162 2.443610 1.344044 0.000000 5 H 1.087879 2.118077 3.396917 2.204764 0.000000 6 H 2.118092 1.087645 3.939924 3.441060 2.457605 7 H 3.441060 3.939925 1.087645 2.118092 4.304345 8 H 2.204764 3.396918 2.118077 1.087879 2.515236 9 C 2.850035 2.522021 1.513198 2.475952 3.918109 10 H 3.223277 2.898380 2.139822 2.976594 4.183887 11 H 3.865721 3.457529 2.161615 3.344668 4.948256 12 C 2.475951 1.513198 2.522020 2.850034 3.478334 13 H 3.344669 2.161616 3.457529 3.865722 4.251552 14 H 2.976588 2.139821 2.898376 3.223270 3.936398 6 7 8 9 10 6 H 0.000000 7 H 5.026398 0.000000 8 H 4.304346 2.457605 0.000000 9 C 3.485248 2.252234 3.478335 0.000000 10 H 3.731101 2.761998 3.936403 1.103266 0.000000 11 H 4.362075 2.485027 4.251551 1.095909 1.759518 12 C 2.252235 3.485247 3.918108 1.538415 2.172580 13 H 2.485027 4.362075 4.948257 2.170163 2.426908 14 H 2.762003 3.731098 4.183880 2.172578 3.069707 11 12 13 14 11 H 0.000000 12 C 2.170163 0.000000 13 H 2.561089 1.095909 0.000000 14 H 2.426904 1.103266 1.759518 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 -1.257223 -0.725234 0.110201 2 6 0 -0.110987 -1.425664 0.065521 3 6 0 -0.110937 1.425667 -0.065519 4 6 0 -1.257197 0.725278 -0.110203 5 1 0 -2.207226 -1.223318 0.291551 6 1 0 -0.113010 -2.505710 0.193844 7 1 0 -0.112922 2.505715 -0.193835 8 1 0 -2.207183 1.223395 -0.291551 9 6 0 1.191618 0.725561 0.255366 10 1 0 1.337199 0.732144 1.348965 11 1 0 2.042413 1.269039 -0.171009 12 6 0 1.191592 -0.725602 -0.255367 13 1 0 2.042370 -1.269111 0.171002 14 1 0 1.337167 -0.732187 -1.348966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0552013 5.0516104 2.6860615 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 218.6963293023 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= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004110 0.000000 -0.000002 Ang= -0.47 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) = -233.418861261 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000126163 0.000326585 0.000013648 2 6 0.000525850 -0.000859118 -0.000744924 3 6 0.000525734 0.000858693 0.000744976 4 6 -0.000126406 -0.000326416 -0.000013550 5 1 -0.000039148 0.000016318 -0.000073715 6 1 -0.000283236 0.000079891 -0.000033944 7 1 -0.000283155 -0.000079824 0.000033797 8 1 -0.000039104 -0.000016337 0.000073734 9 6 0.000200632 -0.000399592 -0.001767422 10 1 -0.000025368 -0.000131324 0.000068746 11 1 -0.000252313 -0.000376024 0.000204257 12 6 0.000200398 0.000399686 0.001767321 13 1 -0.000252325 0.000376030 -0.000204180 14 1 -0.000025395 0.000131432 -0.000068743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767422 RMS 0.000506140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606040 RMS 0.000210144 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -1.45D-04 DEPred=-2.79D-04 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 7.1352D-01 1.5199D+00 Trust test= 5.20D-01 RLast= 5.07D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00232 0.01173 0.01453 0.01556 0.01953 Eigenvalues --- 0.02032 0.02352 0.03833 0.03997 0.05455 Eigenvalues --- 0.05784 0.08965 0.09187 0.09885 0.11940 Eigenvalues --- 0.15957 0.15996 0.15998 0.16295 0.20352 Eigenvalues --- 0.20826 0.21999 0.27211 0.27376 0.29905 Eigenvalues --- 0.31230 0.32601 0.32694 0.32852 0.34905 Eigenvalues --- 0.34908 0.35019 0.35021 0.35213 0.54149 Eigenvalues --- 0.55928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.31269791D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66700 0.33300 Iteration 1 RMS(Cart)= 0.02172153 RMS(Int)= 0.00023528 Iteration 2 RMS(Cart)= 0.00027967 RMS(Int)= 0.00010201 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53987 -0.00029 -0.00075 -0.00047 -0.00127 2.53861 R2 2.77253 0.00003 -0.00062 0.00014 -0.00057 2.77196 R3 2.05579 -0.00004 -0.00009 -0.00004 -0.00013 2.05566 R4 2.05535 0.00007 0.00009 0.00022 0.00031 2.05566 R5 2.85953 -0.00033 0.00027 -0.00121 -0.00089 2.85864 R6 2.53987 -0.00029 -0.00075 -0.00047 -0.00127 2.53861 R7 2.05535 0.00007 0.00009 0.00022 0.00031 2.05566 R8 2.85953 -0.00033 0.00027 -0.00121 -0.00089 2.85864 R9 2.05579 -0.00004 -0.00009 -0.00004 -0.00013 2.05566 R10 2.08487 0.00008 -0.00096 0.00115 0.00019 2.08506 R11 2.07097 0.00029 -0.00015 0.00121 0.00106 2.07203 R12 2.90718 0.00019 0.00340 -0.00003 0.00346 2.91065 R13 2.07097 0.00029 -0.00015 0.00121 0.00106 2.07203 R14 2.08487 0.00008 -0.00096 0.00115 0.00019 2.08506 A1 2.10623 -0.00013 0.00170 -0.00044 0.00134 2.10757 A2 2.10794 0.00004 -0.00094 0.00009 -0.00089 2.10704 A3 2.06884 0.00009 -0.00074 0.00037 -0.00041 2.06843 A4 2.10829 0.00012 -0.00157 0.00091 -0.00077 2.10753 A5 2.09448 0.00036 0.00451 0.00223 0.00697 2.10145 A6 2.07833 -0.00048 -0.00269 -0.00320 -0.00600 2.07234 A7 2.10829 0.00012 -0.00157 0.00091 -0.00077 2.10753 A8 2.09448 0.00036 0.00451 0.00223 0.00697 2.10145 A9 2.07833 -0.00048 -0.00269 -0.00320 -0.00599 2.07234 A10 2.10623 -0.00013 0.00170 -0.00044 0.00134 2.10757 A11 2.06884 0.00009 -0.00074 0.00037 -0.00041 2.06843 A12 2.10794 0.00004 -0.00094 0.00009 -0.00089 2.10704 A13 1.89761 -0.00024 -0.00115 -0.00336 -0.00460 1.89301 A14 1.93512 0.00012 -0.00429 0.00315 -0.00130 1.93382 A15 1.94552 -0.00004 0.00745 0.00081 0.00867 1.95418 A16 1.85485 -0.00015 -0.00023 -0.00309 -0.00326 1.85159 A17 1.91209 -0.00005 -0.00007 -0.00132 -0.00145 1.91064 A18 1.91627 0.00035 -0.00209 0.00350 0.00122 1.91749 A19 1.94552 -0.00004 0.00745 0.00081 0.00867 1.95418 A20 1.93513 0.00012 -0.00429 0.00315 -0.00130 1.93382 A21 1.89761 -0.00024 -0.00115 -0.00336 -0.00460 1.89301 A22 1.91627 0.00035 -0.00209 0.00350 0.00122 1.91749 A23 1.91209 -0.00005 -0.00007 -0.00132 -0.00145 1.91064 A24 1.85485 -0.00015 -0.00023 -0.00309 -0.00326 1.85159 D1 -3.10375 -0.00007 -0.00196 -0.00196 -0.00390 -3.10765 D2 -0.03202 -0.00002 0.00266 -0.00318 -0.00053 -0.03255 D3 0.01731 -0.00001 -0.00103 -0.00044 -0.00147 0.01584 D4 3.08904 0.00004 0.00359 -0.00167 0.00189 3.09093 D5 -0.25921 0.00017 0.01207 0.00677 0.01879 -0.24041 D6 2.90247 0.00011 0.01116 0.00529 0.01642 2.91889 D7 2.90247 0.00011 0.01116 0.00529 0.01643 2.91889 D8 -0.21905 0.00005 0.01025 0.00381 0.01406 -0.20498 D9 0.55333 -0.00034 -0.02918 -0.00323 -0.03236 0.52098 D10 2.69390 0.00016 -0.02972 0.00408 -0.02556 2.66834 D11 -1.55623 -0.00010 -0.03307 0.00012 -0.03295 -1.58918 D12 -2.65693 -0.00027 -0.02461 -0.00427 -0.02886 -2.68579 D13 -0.51636 0.00023 -0.02515 0.00304 -0.02207 -0.53842 D14 1.51669 -0.00003 -0.02850 -0.00092 -0.02946 1.48724 D15 -3.10374 -0.00007 -0.00196 -0.00196 -0.00390 -3.10765 D16 0.01731 -0.00001 -0.00103 -0.00044 -0.00148 0.01584 D17 -0.03202 -0.00002 0.00266 -0.00318 -0.00053 -0.03255 D18 3.08904 0.00004 0.00359 -0.00167 0.00189 3.09093 D19 -1.55624 -0.00010 -0.03307 0.00013 -0.03295 -1.58919 D20 2.69389 0.00016 -0.02972 0.00408 -0.02556 2.66834 D21 0.55333 -0.00034 -0.02918 -0.00323 -0.03235 0.52097 D22 1.51668 -0.00003 -0.02850 -0.00091 -0.02945 1.48723 D23 -0.51637 0.00023 -0.02515 0.00304 -0.02206 -0.53843 D24 -2.65694 -0.00027 -0.02461 -0.00427 -0.02886 -2.68579 D25 -0.77958 0.00061 0.04110 0.00691 0.04798 -0.73160 D26 -2.93093 0.00024 0.04295 -0.00015 0.04276 -2.88817 D27 1.32150 0.00025 0.04446 0.00234 0.04682 1.36832 D28 1.32150 0.00025 0.04446 0.00234 0.04682 1.36832 D29 -0.82985 -0.00011 0.04631 -0.00471 0.04160 -0.78825 D30 -2.86061 -0.00010 0.04782 -0.00222 0.04567 -2.81495 D31 -2.93093 0.00024 0.04295 -0.00015 0.04275 -2.88817 D32 1.20091 -0.00012 0.04480 -0.00720 0.03753 1.23844 D33 -0.82985 -0.00011 0.04631 -0.00471 0.04160 -0.78825 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.071703 0.001800 NO RMS Displacement 0.021705 0.001200 NO Predicted change in Energy=-5.303843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248258 0.718792 0.145785 2 6 0 0.102143 1.419557 0.146691 3 6 0 0.102141 -1.419556 -0.146694 4 6 0 1.248255 -0.718789 -0.145822 5 1 0 2.199117 1.208253 0.344847 6 1 0 0.105722 2.491467 0.331957 7 1 0 0.105716 -2.491467 -0.331957 8 1 0 2.199109 -1.208250 -0.344910 9 6 0 -1.207943 -0.744961 0.195272 10 1 0 -1.377074 -0.840506 1.281403 11 1 0 -2.047714 -1.257107 -0.289226 12 6 0 -1.207949 0.744960 -0.195240 13 1 0 -2.047708 1.257105 0.289279 14 1 0 -1.377108 0.840503 -1.281367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343373 0.000000 3 C 2.443698 2.854231 0.000000 4 C 1.466858 2.443698 1.343373 0.000000 5 H 1.087810 2.116888 3.397691 2.204175 0.000000 6 H 2.117174 1.087809 3.940206 3.440843 2.455424 7 H 3.440843 3.940206 1.087809 2.117174 4.304454 8 H 2.204175 3.397691 2.116888 1.087810 2.513017 9 C 2.859710 2.530578 1.512726 2.479907 3.930074 10 H 3.257822 2.929768 2.136080 2.990675 4.226546 11 H 3.867407 3.460699 2.160690 3.342718 4.951326 12 C 2.479906 1.512726 2.530577 2.859710 3.480580 13 H 3.342718 2.160690 3.460699 3.867408 4.247470 14 H 2.990672 2.136079 2.929765 3.257819 3.945782 6 7 8 9 10 6 H 0.000000 7 H 5.026969 0.000000 8 H 4.304454 2.455424 0.000000 9 C 3.495549 2.248100 3.480580 0.000000 10 H 3.768578 2.743587 3.945784 1.103366 0.000000 11 H 4.367490 2.482485 4.247469 1.096470 1.757894 12 C 2.248101 3.495549 3.930073 1.540248 2.173196 13 H 2.482485 4.367490 4.951326 2.173088 2.415375 14 H 2.743589 3.768576 4.226543 2.173195 3.064895 11 12 13 14 11 H 0.000000 12 C 2.173088 0.000000 13 H 2.579909 1.096470 0.000000 14 H 2.415372 1.103365 1.757894 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 -1.260319 -0.726099 0.103367 2 6 0 -0.114210 -1.425718 0.063129 3 6 0 -0.114188 1.425719 -0.063128 4 6 0 -1.260308 0.726118 -0.103368 5 1 0 -2.211180 -1.226392 0.273374 6 1 0 -0.117796 -2.506654 0.185167 7 1 0 -0.117757 2.506656 -0.185163 8 1 0 -2.211161 1.226427 -0.273374 9 6 0 1.195895 0.732208 0.238640 10 1 0 1.365041 0.763844 1.328504 11 1 0 2.035663 1.271899 -0.214978 12 6 0 1.195883 -0.732226 -0.238640 13 1 0 2.035644 -1.271931 0.214975 14 1 0 1.365026 -0.763863 -1.328505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0523750 5.0395793 2.6720990 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 218.5228975538 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001621 0.000000 -0.000005 Ang= 0.19 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) = -233.418907925 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033346 0.000220783 0.000193780 2 6 0.000031973 -0.000379593 0.000142807 3 6 0.000031903 0.000379410 -0.000142755 4 6 -0.000033450 -0.000220721 -0.000193743 5 1 -0.000023289 0.000045208 -0.000098613 6 1 -0.000141367 0.000055910 -0.000081955 7 1 -0.000141327 -0.000055879 0.000081876 8 1 -0.000023273 -0.000045207 0.000098623 9 6 0.000266221 0.000088801 -0.000158321 10 1 -0.000090122 -0.000197267 0.000077668 11 1 -0.000009952 -0.000019616 0.000242873 12 6 0.000266171 -0.000088800 0.000158253 13 1 -0.000010002 0.000019629 -0.000242811 14 1 -0.000090142 0.000197341 -0.000077682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379593 RMS 0.000156035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227246 RMS 0.000091833 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -4.67D-05 DEPred=-5.30D-05 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.2000D+00 5.0908D-01 Trust test= 8.80D-01 RLast= 1.70D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00260 0.01170 0.01433 0.01556 0.01935 Eigenvalues --- 0.02056 0.02351 0.03783 0.03952 0.05438 Eigenvalues --- 0.05681 0.09111 0.09274 0.09700 0.12014 Eigenvalues --- 0.15695 0.15962 0.15998 0.16002 0.20296 Eigenvalues --- 0.20519 0.21999 0.27268 0.29920 0.30242 Eigenvalues --- 0.32366 0.32601 0.32694 0.34567 0.34905 Eigenvalues --- 0.34906 0.35021 0.35027 0.35746 0.54193 Eigenvalues --- 0.55735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.66102676D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18086 -0.05063 -0.13024 Iteration 1 RMS(Cart)= 0.00309681 RMS(Int)= 0.00003257 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00003207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53861 -0.00012 0.00006 -0.00015 -0.00007 2.53854 R2 2.77196 0.00016 0.00014 0.00045 0.00062 2.77258 R3 2.05566 -0.00002 0.00001 -0.00009 -0.00008 2.05558 R4 2.05566 0.00004 0.00002 0.00011 0.00013 2.05579 R5 2.85864 -0.00022 -0.00027 -0.00043 -0.00071 2.85793 R6 2.53861 -0.00012 0.00006 -0.00015 -0.00007 2.53854 R7 2.05566 0.00004 0.00002 0.00011 0.00013 2.05579 R8 2.85864 -0.00022 -0.00027 -0.00043 -0.00071 2.85793 R9 2.05566 -0.00002 0.00001 -0.00009 -0.00008 2.05558 R10 2.08506 0.00011 0.00041 0.00014 0.00055 2.08561 R11 2.07203 -0.00009 0.00025 -0.00047 -0.00022 2.07181 R12 2.91065 -0.00003 -0.00070 -0.00036 -0.00109 2.90956 R13 2.07203 -0.00009 0.00025 -0.00047 -0.00022 2.07181 R14 2.08506 0.00011 0.00041 0.00014 0.00055 2.08561 A1 2.10757 -0.00011 -0.00042 -0.00028 -0.00073 2.10684 A2 2.10704 0.00002 0.00021 -0.00013 0.00010 2.10714 A3 2.06843 0.00009 0.00022 0.00036 0.00059 2.06903 A4 2.10753 0.00009 0.00047 0.00037 0.00087 2.10840 A5 2.10145 0.00014 -0.00050 0.00040 -0.00018 2.10127 A6 2.07234 -0.00023 -0.00003 -0.00090 -0.00090 2.07144 A7 2.10753 0.00009 0.00047 0.00037 0.00087 2.10840 A8 2.10145 0.00014 -0.00050 0.00040 -0.00018 2.10127 A9 2.07234 -0.00023 -0.00003 -0.00089 -0.00089 2.07144 A10 2.10757 -0.00011 -0.00042 -0.00028 -0.00073 2.10684 A11 2.06843 0.00009 0.00022 0.00036 0.00059 2.06903 A12 2.10704 0.00002 0.00021 -0.00013 0.00010 2.10714 A13 1.89301 -0.00002 -0.00038 0.00021 -0.00014 1.89286 A14 1.93382 0.00001 0.00144 -0.00049 0.00099 1.93482 A15 1.95418 -0.00005 -0.00134 0.00008 -0.00139 1.95279 A16 1.85159 -0.00013 -0.00050 -0.00120 -0.00172 1.84987 A17 1.91064 0.00014 -0.00023 0.00139 0.00117 1.91182 A18 1.91749 0.00005 0.00104 -0.00002 0.00107 1.91856 A19 1.95418 -0.00005 -0.00134 0.00008 -0.00139 1.95279 A20 1.93382 0.00001 0.00144 -0.00049 0.00099 1.93482 A21 1.89301 -0.00002 -0.00038 0.00021 -0.00014 1.89286 A22 1.91749 0.00005 0.00104 -0.00002 0.00107 1.91856 A23 1.91064 0.00014 -0.00023 0.00139 0.00118 1.91182 A24 1.85159 -0.00013 -0.00050 -0.00120 -0.00172 1.84987 D1 -3.10765 0.00005 0.00006 0.00258 0.00263 -3.10502 D2 -0.03255 -0.00001 -0.00113 0.00018 -0.00096 -0.03351 D3 0.01584 0.00000 0.00014 -0.00005 0.00009 0.01592 D4 3.09093 -0.00007 -0.00106 -0.00245 -0.00350 3.08743 D5 -0.24041 -0.00003 -0.00132 0.00000 -0.00130 -0.24172 D6 2.91889 0.00003 -0.00139 0.00258 0.00119 2.92009 D7 2.91889 0.00003 -0.00139 0.00258 0.00119 2.92009 D8 -0.20498 0.00008 -0.00147 0.00515 0.00369 -0.20130 D9 0.52098 0.00006 0.00556 -0.00046 0.00508 0.52606 D10 2.66834 0.00010 0.00700 -0.00078 0.00619 2.67453 D11 -1.58918 -0.00007 0.00697 -0.00239 0.00459 -1.58460 D12 -2.68579 0.00001 0.00440 -0.00276 0.00163 -2.68415 D13 -0.53842 0.00005 0.00585 -0.00309 0.00274 -0.53568 D14 1.48724 -0.00012 0.00582 -0.00469 0.00114 1.48838 D15 -3.10765 0.00005 0.00006 0.00257 0.00263 -3.10502 D16 0.01584 0.00000 0.00014 -0.00005 0.00009 0.01592 D17 -0.03255 -0.00001 -0.00114 0.00018 -0.00096 -0.03351 D18 3.09093 -0.00007 -0.00106 -0.00245 -0.00350 3.08743 D19 -1.58919 -0.00007 0.00697 -0.00238 0.00459 -1.58460 D20 2.66834 0.00010 0.00700 -0.00078 0.00619 2.67453 D21 0.52097 0.00006 0.00556 -0.00046 0.00508 0.52606 D22 1.48723 -0.00012 0.00582 -0.00469 0.00114 1.48837 D23 -0.53843 0.00005 0.00585 -0.00309 0.00275 -0.53568 D24 -2.68579 0.00001 0.00440 -0.00276 0.00163 -2.68416 D25 -0.73160 -0.00005 -0.00739 0.00065 -0.00674 -0.73833 D26 -2.88817 -0.00006 -0.00906 0.00123 -0.00781 -2.89599 D27 1.36832 -0.00002 -0.00892 0.00190 -0.00703 1.36129 D28 1.36832 -0.00002 -0.00892 0.00190 -0.00703 1.36130 D29 -0.78825 -0.00003 -0.01059 0.00249 -0.00810 -0.79636 D30 -2.81495 0.00002 -0.01044 0.00315 -0.00731 -2.82226 D31 -2.88817 -0.00007 -0.00906 0.00123 -0.00782 -2.89599 D32 1.23844 -0.00008 -0.01073 0.00182 -0.00889 1.22955 D33 -0.78825 -0.00003 -0.01059 0.00249 -0.00810 -0.79636 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.012014 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-2.900587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247984 0.718600 0.147541 2 6 0 0.101494 1.418679 0.149167 3 6 0 0.101492 -1.418678 -0.149171 4 6 0 1.247981 -0.718598 -0.147577 5 1 0 2.198679 1.208478 0.346134 6 1 0 0.103615 2.490668 0.334417 7 1 0 0.103610 -2.490667 -0.334420 8 1 0 2.198671 -1.208475 -0.346196 9 6 0 -1.207302 -0.744330 0.196536 10 1 0 -1.372652 -0.839083 1.283617 11 1 0 -2.049309 -1.257346 -0.282869 12 6 0 -1.207308 0.744329 -0.196504 13 1 0 -2.049303 1.257344 0.282923 14 1 0 -1.372687 0.839081 -1.283581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343336 0.000000 3 C 2.443449 2.852999 0.000000 4 C 1.467185 2.443449 1.343336 0.000000 5 H 1.087769 2.116876 3.397863 2.204813 0.000000 6 H 2.117717 1.087880 3.939143 3.441116 2.456306 7 H 3.441116 3.939143 1.087880 2.117717 4.305363 8 H 2.204813 3.397863 2.116876 1.087769 2.514157 9 C 2.858495 2.528597 1.512349 2.479413 3.928937 10 H 3.253426 2.925333 2.135863 2.988403 4.222060 11 H 3.868043 3.460306 2.160983 3.343752 4.951902 12 C 2.479413 1.512349 2.528596 2.858495 3.480035 13 H 3.343752 2.160983 3.460306 3.868043 4.248734 14 H 2.988402 2.135863 2.925332 3.253425 3.942979 6 7 8 9 10 6 H 0.000000 7 H 5.026037 0.000000 8 H 4.305363 2.456306 0.000000 9 C 3.493240 2.247242 3.480035 0.000000 10 H 3.763986 2.743196 3.942980 1.103659 0.000000 11 H 4.366203 2.481693 4.248733 1.096353 1.756897 12 C 2.247242 3.493240 3.928937 1.539671 2.173774 13 H 2.481693 4.366203 4.951902 2.173275 2.419556 14 H 2.743197 3.763985 4.222058 2.173773 3.067041 11 12 13 14 11 H 0.000000 12 C 2.173275 0.000000 13 H 2.577553 1.096353 0.000000 14 H 2.419555 1.103659 1.756897 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 -1.260107 -0.726114 0.104447 2 6 0 -0.113620 -1.425049 0.064309 3 6 0 -0.113608 1.425050 -0.064309 4 6 0 -1.260101 0.726124 -0.104447 5 1 0 -2.210801 -1.226959 0.273489 6 1 0 -0.115744 -2.506176 0.185308 7 1 0 -0.115723 2.506177 -0.185306 8 1 0 -2.210791 1.226977 -0.273489 9 6 0 1.195187 0.731282 0.240554 10 1 0 1.360552 0.761044 1.331349 11 1 0 2.037190 1.271968 -0.207419 12 6 0 1.195181 -0.731292 -0.240555 13 1 0 2.037180 -1.271985 0.207417 14 1 0 1.360545 -0.761054 -1.331349 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548223 5.0412153 2.6743779 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 218.5633306139 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 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) = -233.418911737 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 0.000006979 0.000018659 -0.000013616 2 6 -0.000001372 -0.000017934 -0.000033108 3 6 -0.000001388 0.000017880 0.000033129 4 6 0.000006950 -0.000018652 0.000013627 5 1 -0.000004844 0.000001481 -0.000002699 6 1 -0.000018615 0.000003841 -0.000007092 7 1 -0.000018601 -0.000003838 0.000007061 8 1 -0.000004844 -0.000001478 0.000002705 9 6 0.000019281 -0.000002170 -0.000110565 10 1 0.000008625 -0.000004966 -0.000026891 11 1 -0.000010009 -0.000027625 0.000031082 12 6 0.000019258 0.000002166 0.000110544 13 1 -0.000010033 0.000027637 -0.000031066 14 1 0.000008613 0.000004998 0.000026890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110565 RMS 0.000029028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033405 RMS 0.000014619 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -3.81D-06 DEPred=-2.90D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 1.2000D+00 8.5236D-02 Trust test= 1.31D+00 RLast= 2.84D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413169 trying DSYEV. Eigenvalues --- 0.00254 0.01171 0.01337 0.01558 0.01926 Eigenvalues --- 0.02061 0.02351 0.03785 0.03956 0.05435 Eigenvalues --- 0.05502 0.09085 0.09267 0.09355 0.12006 Eigenvalues --- 0.15289 0.15958 0.15998 0.16000 0.20337 Eigenvalues --- 0.20492 0.21999 0.27256 0.29804 0.29917 Eigenvalues --- 0.32520 0.32601 0.32694 0.34790 0.34905 Eigenvalues --- 0.34922 0.35021 0.35031 0.36321 0.54184 Eigenvalues --- 0.55756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.71760540D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03178 0.04579 -0.06004 -0.01754 Iteration 1 RMS(Cart)= 0.00053803 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 0.00000 -0.00006 0.00004 -0.00002 2.53852 R2 2.77258 0.00002 0.00001 0.00007 0.00009 2.77266 R3 2.05558 0.00000 -0.00001 -0.00001 -0.00002 2.05557 R4 2.05579 0.00000 0.00002 0.00000 0.00002 2.05582 R5 2.85793 -0.00003 -0.00011 -0.00004 -0.00015 2.85778 R6 2.53854 0.00000 -0.00006 0.00004 -0.00002 2.53852 R7 2.05579 0.00000 0.00002 0.00000 0.00002 2.05582 R8 2.85793 -0.00003 -0.00011 -0.00004 -0.00015 2.85778 R9 2.05558 0.00000 -0.00001 -0.00001 -0.00002 2.05557 R10 2.08561 -0.00003 0.00008 -0.00012 -0.00003 2.08558 R11 2.07181 0.00001 0.00008 -0.00006 0.00002 2.07183 R12 2.90956 0.00000 0.00006 -0.00007 -0.00002 2.90954 R13 2.07181 0.00001 0.00008 -0.00006 0.00002 2.07183 R14 2.08561 -0.00003 0.00008 -0.00012 -0.00003 2.08558 A1 2.10684 0.00000 -0.00001 0.00004 0.00002 2.10686 A2 2.10714 0.00000 -0.00002 -0.00004 -0.00005 2.10709 A3 2.06903 0.00001 0.00003 0.00000 0.00003 2.06906 A4 2.10840 0.00002 0.00005 0.00004 0.00010 2.10850 A5 2.10127 0.00001 0.00030 -0.00010 0.00018 2.10145 A6 2.07144 -0.00002 -0.00035 0.00005 -0.00030 2.07115 A7 2.10840 0.00002 0.00005 0.00004 0.00010 2.10850 A8 2.10127 0.00001 0.00030 -0.00010 0.00018 2.10145 A9 2.07144 -0.00002 -0.00035 0.00005 -0.00030 2.07115 A10 2.10684 0.00000 -0.00001 0.00004 0.00002 2.10686 A11 2.06903 0.00001 0.00003 0.00000 0.00003 2.06906 A12 2.10714 0.00000 -0.00002 -0.00004 -0.00005 2.10709 A13 1.89286 -0.00002 -0.00030 -0.00007 -0.00037 1.89250 A14 1.93482 0.00000 0.00016 -0.00005 0.00012 1.93493 A15 1.95279 0.00001 0.00024 0.00007 0.00028 1.95307 A16 1.84987 -0.00001 -0.00030 -0.00002 -0.00032 1.84955 A17 1.91182 -0.00001 -0.00007 -0.00005 -0.00012 1.91170 A18 1.91856 0.00003 0.00024 0.00011 0.00036 1.91892 A19 1.95279 0.00001 0.00024 0.00007 0.00028 1.95307 A20 1.93482 0.00000 0.00016 -0.00005 0.00012 1.93493 A21 1.89286 -0.00002 -0.00030 -0.00007 -0.00037 1.89250 A22 1.91856 0.00003 0.00024 0.00011 0.00036 1.91892 A23 1.91182 -0.00001 -0.00007 -0.00005 -0.00012 1.91170 A24 1.84987 -0.00001 -0.00030 -0.00002 -0.00032 1.84955 D1 -3.10502 0.00000 -0.00012 0.00010 -0.00002 -3.10504 D2 -0.03351 0.00000 -0.00021 -0.00004 -0.00025 -0.03376 D3 0.01592 0.00000 -0.00006 0.00015 0.00009 0.01601 D4 3.08743 0.00001 -0.00015 0.00001 -0.00014 3.08728 D5 -0.24172 0.00002 0.00078 0.00008 0.00086 -0.24085 D6 2.92009 0.00001 0.00072 0.00003 0.00076 2.92084 D7 2.92009 0.00001 0.00072 0.00003 0.00076 2.92084 D8 -0.20130 0.00000 0.00067 -0.00001 0.00065 -0.20064 D9 0.52606 -0.00002 -0.00081 -0.00001 -0.00083 0.52523 D10 2.67453 0.00002 -0.00022 0.00015 -0.00008 2.67445 D11 -1.58460 -0.00001 -0.00067 0.00006 -0.00061 -1.58521 D12 -2.68415 -0.00002 -0.00089 -0.00015 -0.00104 -2.68520 D13 -0.53568 0.00002 -0.00030 0.00001 -0.00029 -0.53597 D14 1.48838 -0.00001 -0.00075 -0.00008 -0.00083 1.48755 D15 -3.10502 0.00000 -0.00012 0.00010 -0.00002 -3.10504 D16 0.01592 0.00000 -0.00006 0.00015 0.00009 0.01601 D17 -0.03351 0.00000 -0.00021 -0.00004 -0.00025 -0.03376 D18 3.08743 0.00001 -0.00015 0.00001 -0.00014 3.08728 D19 -1.58460 -0.00001 -0.00067 0.00006 -0.00061 -1.58521 D20 2.67453 0.00002 -0.00022 0.00015 -0.00008 2.67445 D21 0.52606 -0.00002 -0.00081 -0.00001 -0.00083 0.52523 D22 1.48837 -0.00001 -0.00075 -0.00008 -0.00083 1.48755 D23 -0.53568 0.00002 -0.00030 0.00001 -0.00029 -0.53597 D24 -2.68416 -0.00002 -0.00089 -0.00015 -0.00104 -2.68520 D25 -0.73833 0.00003 0.00134 -0.00002 0.00132 -0.73701 D26 -2.89599 0.00001 0.00081 -0.00009 0.00072 -2.89527 D27 1.36129 0.00001 0.00107 -0.00010 0.00097 1.36226 D28 1.36130 0.00001 0.00107 -0.00010 0.00097 1.36226 D29 -0.79636 -0.00001 0.00053 -0.00017 0.00036 -0.79600 D30 -2.82226 -0.00001 0.00079 -0.00018 0.00061 -2.82165 D31 -2.89599 0.00001 0.00081 -0.00009 0.00072 -2.89527 D32 1.22955 -0.00001 0.00027 -0.00016 0.00011 1.22966 D33 -0.79636 -0.00001 0.00053 -0.00017 0.00036 -0.79600 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001491 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-1.387193D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5123 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1037 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7131 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7301 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.5465 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.8024 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.3939 -DE/DX = 0.0 ! ! A6 A(6,2,12) 118.6848 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.8024 -DE/DX = 0.0 ! ! A8 A(4,3,9) 120.3939 -DE/DX = 0.0 ! ! A9 A(7,3,9) 118.6848 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7131 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.5465 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.7301 -DE/DX = 0.0 ! ! A13 A(3,9,10) 108.4531 -DE/DX = 0.0 ! ! A14 A(3,9,11) 110.8568 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.8866 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9899 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5391 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9255 -DE/DX = 0.0 ! ! A19 A(2,12,9) 111.8867 -DE/DX = 0.0 ! ! A20 A(2,12,13) 110.8568 -DE/DX = 0.0 ! ! A21 A(2,12,14) 108.4531 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9255 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.539 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9899 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -177.9045 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -1.9201 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.9123 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) 176.8967 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -13.8493 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 167.3086 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 167.3086 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -11.5335 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) 30.1408 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 153.2394 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -90.7908 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) -153.7907 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -30.6922 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 85.2776 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) -177.9044 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) 0.9123 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -1.92 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) 176.8967 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -90.7909 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 153.2393 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) 30.1407 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 85.2775 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -30.6923 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) -153.7908 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) -42.3034 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -165.9278 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 77.9965 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 77.9965 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.6279 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.7036 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -165.9278 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.4478 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -45.6279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247984 0.718600 0.147541 2 6 0 0.101494 1.418679 0.149167 3 6 0 0.101492 -1.418678 -0.149171 4 6 0 1.247981 -0.718598 -0.147577 5 1 0 2.198679 1.208478 0.346134 6 1 0 0.103615 2.490668 0.334417 7 1 0 0.103610 -2.490667 -0.334420 8 1 0 2.198671 -1.208475 -0.346196 9 6 0 -1.207302 -0.744330 0.196536 10 1 0 -1.372652 -0.839083 1.283617 11 1 0 -2.049309 -1.257346 -0.282869 12 6 0 -1.207308 0.744329 -0.196504 13 1 0 -2.049303 1.257344 0.282923 14 1 0 -1.372687 0.839081 -1.283581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343336 0.000000 3 C 2.443449 2.852999 0.000000 4 C 1.467185 2.443449 1.343336 0.000000 5 H 1.087769 2.116876 3.397863 2.204813 0.000000 6 H 2.117717 1.087880 3.939143 3.441116 2.456306 7 H 3.441116 3.939143 1.087880 2.117717 4.305363 8 H 2.204813 3.397863 2.116876 1.087769 2.514157 9 C 2.858495 2.528597 1.512349 2.479413 3.928937 10 H 3.253426 2.925333 2.135863 2.988403 4.222060 11 H 3.868043 3.460306 2.160983 3.343752 4.951902 12 C 2.479413 1.512349 2.528596 2.858495 3.480035 13 H 3.343752 2.160983 3.460306 3.868043 4.248734 14 H 2.988402 2.135863 2.925332 3.253425 3.942979 6 7 8 9 10 6 H 0.000000 7 H 5.026037 0.000000 8 H 4.305363 2.456306 0.000000 9 C 3.493240 2.247242 3.480035 0.000000 10 H 3.763986 2.743196 3.942980 1.103659 0.000000 11 H 4.366203 2.481693 4.248733 1.096353 1.756897 12 C 2.247242 3.493240 3.928937 1.539671 2.173774 13 H 2.481693 4.366203 4.951902 2.173275 2.419556 14 H 2.743197 3.763985 4.222058 2.173773 3.067041 11 12 13 14 11 H 0.000000 12 C 2.173275 0.000000 13 H 2.577553 1.096353 0.000000 14 H 2.419555 1.103659 1.756897 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 -1.260107 -0.726114 0.104447 2 6 0 -0.113620 -1.425049 0.064309 3 6 0 -0.113608 1.425050 -0.064309 4 6 0 -1.260101 0.726124 -0.104447 5 1 0 -2.210801 -1.226959 0.273489 6 1 0 -0.115744 -2.506176 0.185308 7 1 0 -0.115723 2.506177 -0.185306 8 1 0 -2.210791 1.226977 -0.273489 9 6 0 1.195187 0.731282 0.240554 10 1 0 1.360552 0.761044 1.331349 11 1 0 2.037190 1.271968 -0.207419 12 6 0 1.195181 -0.731292 -0.240555 13 1 0 2.037180 -1.271985 0.207417 14 1 0 1.360545 -0.761054 -1.331349 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548223 5.0412153 2.6743779 ********************************************************************** 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 -10.18471 -10.18128 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73481 -0.73431 -0.61254 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48288 -0.43742 -0.41424 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36475 -0.32810 -0.31318 Alpha occ. eigenvalues -- -0.29944 -0.20557 Alpha virt. eigenvalues -- -0.01710 0.08739 0.09761 0.13980 0.14123 Alpha virt. eigenvalues -- 0.15346 0.16854 0.17392 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23450 0.25630 0.26990 0.34215 0.40880 Alpha virt. eigenvalues -- 0.48221 0.48785 0.53103 0.55223 0.58229 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60878 0.63740 0.64301 Alpha virt. eigenvalues -- 0.64828 0.66195 0.72464 0.73460 0.76567 Alpha virt. eigenvalues -- 0.83395 0.85016 0.85165 0.86526 0.87666 Alpha virt. eigenvalues -- 0.90947 0.91240 0.94338 0.95277 0.96497 Alpha virt. eigenvalues -- 1.06310 1.06651 1.08656 1.16663 1.25081 Alpha virt. eigenvalues -- 1.34501 1.38615 1.41118 1.50861 1.51749 Alpha virt. eigenvalues -- 1.57884 1.59886 1.70376 1.72767 1.85288 Alpha virt. eigenvalues -- 1.86087 1.90237 1.93331 1.94360 2.00704 Alpha virt. eigenvalues -- 2.03631 2.05489 2.18149 2.18783 2.22673 Alpha virt. eigenvalues -- 2.23824 2.32786 2.38341 2.38947 2.52031 Alpha virt. eigenvalues -- 2.53012 2.55991 2.60906 2.67937 2.69192 Alpha virt. eigenvalues -- 2.74454 2.94585 3.17468 4.09928 4.16094 Alpha virt. eigenvalues -- 4.17207 4.37341 4.38657 4.60231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826537 0.665096 -0.032220 0.436025 0.361582 -0.035836 2 C 0.665096 4.934314 -0.039873 -0.032220 -0.050018 0.361439 3 C -0.032220 -0.039873 4.934314 0.665096 0.005826 0.000278 4 C 0.436025 -0.032220 0.665096 4.826537 -0.047885 0.005068 5 H 0.361582 -0.050018 0.005826 -0.047885 0.614977 -0.008025 6 H -0.035836 0.361439 0.000278 0.005068 -0.008025 0.600668 7 H 0.005068 0.000278 0.361439 -0.035836 -0.000167 0.000013 8 H -0.047885 0.005826 -0.050018 0.361582 -0.005100 -0.000167 9 C -0.027367 -0.028066 0.371937 -0.035465 -0.000094 0.003775 10 H 0.003812 0.001480 -0.041229 -0.007368 0.000007 0.000036 11 H 0.000778 0.003803 -0.029605 0.003146 0.000009 -0.000140 12 C -0.035465 0.371937 -0.028066 -0.027367 0.006482 -0.051508 13 H 0.003146 -0.029605 0.003803 0.000778 -0.000148 -0.004164 14 H -0.007368 -0.041229 0.001480 0.003812 -0.000178 0.002545 7 8 9 10 11 12 1 C 0.005068 -0.047885 -0.027367 0.003812 0.000778 -0.035465 2 C 0.000278 0.005826 -0.028066 0.001480 0.003803 0.371937 3 C 0.361439 -0.050018 0.371937 -0.041229 -0.029605 -0.028066 4 C -0.035836 0.361582 -0.035465 -0.007368 0.003146 -0.027367 5 H -0.000167 -0.005100 -0.000094 0.000007 0.000009 0.006482 6 H 0.000013 -0.000167 0.003775 0.000036 -0.000140 -0.051508 7 H 0.600668 -0.008025 -0.051508 0.002545 -0.004164 0.003775 8 H -0.008025 0.614977 0.006482 -0.000178 -0.000148 -0.000094 9 C -0.051508 0.006482 5.031092 0.359870 0.364890 0.372990 10 H 0.002545 -0.000178 0.359870 0.606399 -0.037704 -0.036900 11 H -0.004164 -0.000148 0.364890 -0.037704 0.599625 -0.032940 12 C 0.003775 -0.000094 0.372990 -0.036900 -0.032940 5.031092 13 H -0.000140 0.000009 -0.032940 -0.006966 -0.000091 0.364890 14 H 0.000036 0.000007 -0.036900 0.006694 -0.006966 0.359870 13 14 1 C 0.003146 -0.007368 2 C -0.029605 -0.041229 3 C 0.003803 0.001480 4 C 0.000778 0.003812 5 H -0.000148 -0.000178 6 H -0.004164 0.002545 7 H -0.000140 0.000036 8 H 0.000009 0.000007 9 C -0.032940 -0.036900 10 H -0.006966 0.006694 11 H -0.000091 -0.006966 12 C 0.364890 0.359870 13 H 0.599625 -0.037703 14 H -0.037703 0.606399 Mulliken charges: 1 1 C -0.115903 2 C -0.123162 3 C -0.123162 4 C -0.115902 5 H 0.122733 6 H 0.126019 7 H 0.126019 8 H 0.122733 9 C -0.298696 10 H 0.149501 11 H 0.139508 12 C -0.298696 13 H 0.139508 14 H 0.149501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006830 2 C 0.002857 3 C 0.002857 4 C 0.006831 9 C -0.009687 12 C -0.009687 Electronic spatial extent (au): = 508.2094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3769 Y= 0.0000 Z= 0.0000 Tot= 0.3769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2394 YY= -34.5710 ZZ= -38.5561 XY= 0.0000 XZ= 0.0000 YZ= -0.4033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5495 YY= 1.2178 ZZ= -2.7673 XY= 0.0000 XZ= 0.0000 YZ= -0.4033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8060 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2135 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8525 YYYY= -295.4058 ZZZZ= -60.8660 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1485 ZZZX= 0.0000 ZZZY= 1.8234 XXYY= -102.0923 XXZZ= -65.2225 YYZZ= -67.0417 XXYZ= -3.0057 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185633306139D+02 E-N=-9.769160992612D+02 KE= 2.310701185244D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C6H8|SL7514|02-Mar -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,1.2479842091,0.7186001707,0.1475407 377|C,0.1014941741,1.4186791169,0.1491669877|C,0.1014918795,-1.4186784 648,-0.1491708295|C,1.2479810384,-0.7185979941,-0.1475769351|H,2.19867 91992,1.2084782474,0.3461339758|H,0.1036154563,2.4906678144,0.33441744 24|H,0.103609511,-2.4906673905,-0.3344200513|H,2.1986711226,-1.2084749 923,-0.3461963139|C,-1.2073020295,-0.7443301355,0.1965362677|H,-1.3726 519344,-0.8390833128,1.2836171403|H,-2.0493091325,-1.2573456331,-0.282 8688608|C,-1.2073081806,0.7443289217,-0.1965044615|H,-2.0493031003,1.2 573435367,0.2829228799|H,-1.372687213,0.8390811154,-1.2835809793||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-233.4189117|RMSD=8.488e-009|RMSF=2. 903e-005|Dipole=-0.1482739,-0.0000003,0.0000022|Quadrupole=1.1519828,0 .8591843,-2.0111671,0.000007,-0.000044,0.4740454|PG=C01 [X(C6H8)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:23:20 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2479842091,0.7186001707,0.1475407377 C,0,0.1014941741,1.4186791169,0.1491669877 C,0,0.1014918795,-1.4186784648,-0.1491708295 C,0,1.2479810384,-0.7185979941,-0.1475769351 H,0,2.1986791992,1.2084782474,0.3461339758 H,0,0.1036154563,2.4906678144,0.3344174424 H,0,0.103609511,-2.4906673905,-0.3344200513 H,0,2.1986711226,-1.2084749923,-0.3461963139 C,0,-1.2073020295,-0.7443301355,0.1965362677 H,0,-1.3726519344,-0.8390833128,1.2836171403 H,0,-2.0493091325,-1.2573456331,-0.2828688608 C,0,-1.2073081806,0.7443289217,-0.1965044615 H,0,-2.0493031003,1.2573435367,0.2829228799 H,0,-1.372687213,0.8390811154,-1.2835809793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5123 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1037 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1037 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7131 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7301 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5465 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.8024 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.3939 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 118.6848 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.8024 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 120.3939 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 118.6848 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.7131 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.5465 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.7301 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 108.4531 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 110.8568 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 111.8866 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9899 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5391 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9255 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 111.8867 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 110.8568 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 108.4531 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9255 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.539 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9899 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -177.9045 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -1.9201 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.9123 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) 176.8967 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -13.8493 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 167.3086 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 167.3086 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -11.5335 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) 30.1408 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) 153.2394 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) -90.7908 calculate D2E/DX2 analytically ! ! D12 D(6,2,12,9) -153.7907 calculate D2E/DX2 analytically ! ! D13 D(6,2,12,13) -30.6922 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,14) 85.2776 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) -177.9044 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) 0.9123 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) -1.92 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,8) 176.8967 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) -90.7909 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) 153.2393 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) 30.1407 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) 85.2775 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) -30.6923 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) -153.7908 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,2) -42.3034 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -165.9278 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 77.9965 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) 77.9965 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -45.6279 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -161.7036 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) -165.9278 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 70.4478 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -45.6279 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 1.247984 0.718600 0.147541 2 6 0 0.101494 1.418679 0.149167 3 6 0 0.101492 -1.418678 -0.149171 4 6 0 1.247981 -0.718598 -0.147577 5 1 0 2.198679 1.208478 0.346134 6 1 0 0.103615 2.490668 0.334417 7 1 0 0.103610 -2.490667 -0.334420 8 1 0 2.198671 -1.208475 -0.346196 9 6 0 -1.207302 -0.744330 0.196536 10 1 0 -1.372652 -0.839083 1.283617 11 1 0 -2.049309 -1.257346 -0.282869 12 6 0 -1.207308 0.744329 -0.196504 13 1 0 -2.049303 1.257344 0.282923 14 1 0 -1.372687 0.839081 -1.283581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343336 0.000000 3 C 2.443449 2.852999 0.000000 4 C 1.467185 2.443449 1.343336 0.000000 5 H 1.087769 2.116876 3.397863 2.204813 0.000000 6 H 2.117717 1.087880 3.939143 3.441116 2.456306 7 H 3.441116 3.939143 1.087880 2.117717 4.305363 8 H 2.204813 3.397863 2.116876 1.087769 2.514157 9 C 2.858495 2.528597 1.512349 2.479413 3.928937 10 H 3.253426 2.925333 2.135863 2.988403 4.222060 11 H 3.868043 3.460306 2.160983 3.343752 4.951902 12 C 2.479413 1.512349 2.528596 2.858495 3.480035 13 H 3.343752 2.160983 3.460306 3.868043 4.248734 14 H 2.988402 2.135863 2.925332 3.253425 3.942979 6 7 8 9 10 6 H 0.000000 7 H 5.026037 0.000000 8 H 4.305363 2.456306 0.000000 9 C 3.493240 2.247242 3.480035 0.000000 10 H 3.763986 2.743196 3.942980 1.103659 0.000000 11 H 4.366203 2.481693 4.248733 1.096353 1.756897 12 C 2.247242 3.493240 3.928937 1.539671 2.173774 13 H 2.481693 4.366203 4.951902 2.173275 2.419556 14 H 2.743197 3.763985 4.222058 2.173773 3.067041 11 12 13 14 11 H 0.000000 12 C 2.173275 0.000000 13 H 2.577553 1.096353 0.000000 14 H 2.419555 1.103659 1.756897 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 -1.260107 -0.726114 0.104447 2 6 0 -0.113620 -1.425049 0.064309 3 6 0 -0.113608 1.425050 -0.064309 4 6 0 -1.260101 0.726124 -0.104447 5 1 0 -2.210801 -1.226959 0.273489 6 1 0 -0.115744 -2.506176 0.185308 7 1 0 -0.115723 2.506177 -0.185306 8 1 0 -2.210791 1.226977 -0.273489 9 6 0 1.195187 0.731282 0.240554 10 1 0 1.360552 0.761044 1.331349 11 1 0 2.037190 1.271968 -0.207419 12 6 0 1.195181 -0.731292 -0.240555 13 1 0 2.037180 -1.271985 0.207417 14 1 0 1.360545 -0.761054 -1.331349 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548223 5.0412153 2.6743779 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 218.5633306139 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Cyclodiene Distort + Optimisation DFT.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) = -233.418911737 A.U. after 1 cycles NFock= 1 Conv=0.52D-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 6.76D+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 8.16D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.60D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.13D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.49D-05. 20 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= 4.42D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 233 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 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73481 -0.73431 -0.61254 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48288 -0.43742 -0.41424 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36475 -0.32810 -0.31318 Alpha occ. eigenvalues -- -0.29944 -0.20557 Alpha virt. eigenvalues -- -0.01710 0.08739 0.09761 0.13980 0.14123 Alpha virt. eigenvalues -- 0.15346 0.16854 0.17392 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23450 0.25630 0.26990 0.34215 0.40880 Alpha virt. eigenvalues -- 0.48221 0.48785 0.53103 0.55223 0.58229 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60878 0.63740 0.64301 Alpha virt. eigenvalues -- 0.64828 0.66195 0.72464 0.73460 0.76567 Alpha virt. eigenvalues -- 0.83395 0.85016 0.85165 0.86526 0.87666 Alpha virt. eigenvalues -- 0.90947 0.91240 0.94338 0.95277 0.96497 Alpha virt. eigenvalues -- 1.06310 1.06651 1.08656 1.16663 1.25081 Alpha virt. eigenvalues -- 1.34501 1.38615 1.41118 1.50861 1.51749 Alpha virt. eigenvalues -- 1.57884 1.59886 1.70376 1.72767 1.85288 Alpha virt. eigenvalues -- 1.86087 1.90237 1.93331 1.94360 2.00704 Alpha virt. eigenvalues -- 2.03631 2.05489 2.18149 2.18783 2.22673 Alpha virt. eigenvalues -- 2.23824 2.32786 2.38341 2.38947 2.52031 Alpha virt. eigenvalues -- 2.53012 2.55991 2.60906 2.67937 2.69192 Alpha virt. eigenvalues -- 2.74454 2.94585 3.17468 4.09928 4.16094 Alpha virt. eigenvalues -- 4.17207 4.37341 4.38657 4.60231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826537 0.665096 -0.032220 0.436025 0.361582 -0.035836 2 C 0.665096 4.934313 -0.039873 -0.032220 -0.050018 0.361439 3 C -0.032220 -0.039873 4.934313 0.665096 0.005826 0.000278 4 C 0.436025 -0.032220 0.665096 4.826537 -0.047885 0.005068 5 H 0.361582 -0.050018 0.005826 -0.047885 0.614977 -0.008025 6 H -0.035836 0.361439 0.000278 0.005068 -0.008025 0.600668 7 H 0.005068 0.000278 0.361439 -0.035836 -0.000167 0.000013 8 H -0.047885 0.005826 -0.050018 0.361582 -0.005100 -0.000167 9 C -0.027367 -0.028066 0.371937 -0.035465 -0.000094 0.003775 10 H 0.003812 0.001480 -0.041229 -0.007368 0.000007 0.000036 11 H 0.000778 0.003803 -0.029605 0.003146 0.000009 -0.000140 12 C -0.035465 0.371937 -0.028066 -0.027367 0.006482 -0.051508 13 H 0.003146 -0.029605 0.003803 0.000778 -0.000148 -0.004164 14 H -0.007368 -0.041229 0.001480 0.003812 -0.000178 0.002545 7 8 9 10 11 12 1 C 0.005068 -0.047885 -0.027367 0.003812 0.000778 -0.035465 2 C 0.000278 0.005826 -0.028066 0.001480 0.003803 0.371937 3 C 0.361439 -0.050018 0.371937 -0.041229 -0.029605 -0.028066 4 C -0.035836 0.361582 -0.035465 -0.007368 0.003146 -0.027367 5 H -0.000167 -0.005100 -0.000094 0.000007 0.000009 0.006482 6 H 0.000013 -0.000167 0.003775 0.000036 -0.000140 -0.051508 7 H 0.600668 -0.008025 -0.051508 0.002545 -0.004164 0.003775 8 H -0.008025 0.614977 0.006482 -0.000178 -0.000148 -0.000094 9 C -0.051508 0.006482 5.031093 0.359870 0.364890 0.372990 10 H 0.002545 -0.000178 0.359870 0.606399 -0.037703 -0.036900 11 H -0.004164 -0.000148 0.364890 -0.037703 0.599624 -0.032940 12 C 0.003775 -0.000094 0.372990 -0.036900 -0.032940 5.031093 13 H -0.000140 0.000009 -0.032940 -0.006966 -0.000091 0.364890 14 H 0.000036 0.000007 -0.036900 0.006694 -0.006966 0.359870 13 14 1 C 0.003146 -0.007368 2 C -0.029605 -0.041229 3 C 0.003803 0.001480 4 C 0.000778 0.003812 5 H -0.000148 -0.000178 6 H -0.004164 0.002545 7 H -0.000140 0.000036 8 H 0.000009 0.000007 9 C -0.032940 -0.036900 10 H -0.006966 0.006694 11 H -0.000091 -0.006966 12 C 0.364890 0.359870 13 H 0.599624 -0.037703 14 H -0.037703 0.606399 Mulliken charges: 1 1 C -0.115903 2 C -0.123161 3 C -0.123161 4 C -0.115903 5 H 0.122733 6 H 0.126019 7 H 0.126019 8 H 0.122733 9 C -0.298697 10 H 0.149501 11 H 0.139508 12 C -0.298697 13 H 0.139508 14 H 0.149501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006830 2 C 0.002857 3 C 0.002857 4 C 0.006830 9 C -0.009688 12 C -0.009688 APT charges: 1 1 C 0.000920 2 C -0.029496 3 C -0.029496 4 C 0.000920 5 H 0.001353 6 H -0.002442 7 H -0.002442 8 H 0.001353 9 C 0.103957 10 H -0.043286 11 H -0.031006 12 C 0.103957 13 H -0.031006 14 H -0.043286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002273 2 C -0.031938 3 C -0.031938 4 C 0.002273 9 C 0.029665 12 C 0.029665 Electronic spatial extent (au): = 508.2094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3769 Y= 0.0000 Z= 0.0000 Tot= 0.3769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2394 YY= -34.5710 ZZ= -38.5561 XY= 0.0000 XZ= 0.0000 YZ= -0.4033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5495 YY= 1.2178 ZZ= -2.7673 XY= 0.0000 XZ= 0.0000 YZ= -0.4033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8060 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2135 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8525 YYYY= -295.4058 ZZZZ= -60.8659 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1485 ZZZX= 0.0000 ZZZY= 1.8234 XXYY= -102.0923 XXZZ= -65.2225 YYZZ= -67.0417 XXYZ= -3.0057 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185633306139D+02 E-N=-9.769160996233D+02 KE= 2.310701185668D+02 Exact polarizability: 69.196 0.000 69.197 0.000 -1.591 34.749 Approx polarizability: 104.985 0.000 105.297 0.000 -2.453 51.113 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 --- -12.1334 -7.1892 -3.2738 -0.0008 -0.0005 0.0007 Low frequencies --- 189.6929 301.0439 480.9083 Diagonal vibrational polarizability: 0.9919303 1.1428316 3.9887756 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 -- 189.6929 301.0435 480.9083 Red. masses -- 1.7774 2.2136 2.7287 Frc consts -- 0.0377 0.1182 0.3718 IR Inten -- 0.5304 0.7682 5.2681 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 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 0.02 -0.01 -0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 5 1 0.04 0.04 0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 6 1 0.06 0.03 0.17 0.05 0.03 0.45 -0.04 0.08 0.34 7 1 0.06 -0.03 -0.17 -0.05 0.03 0.45 0.04 0.08 0.34 8 1 0.04 -0.04 -0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 9 6 -0.04 -0.05 0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 10 1 -0.29 -0.29 0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 11 1 0.07 0.00 0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 12 6 -0.04 0.05 -0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 13 1 0.07 0.00 -0.41 0.07 0.00 -0.29 0.09 0.00 0.19 14 1 -0.29 0.29 -0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 4 5 6 A A A Frequencies -- 519.4385 572.5040 674.8124 Red. masses -- 2.1599 5.4013 1.2806 Frc consts -- 0.3434 1.0431 0.3436 IR Inten -- 0.2280 0.1707 51.8601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 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 0.00 -0.02 -0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 5 1 0.04 0.08 0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 6 1 -0.01 0.01 0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 7 1 -0.01 -0.01 -0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 8 1 0.04 -0.08 -0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 9 6 0.01 0.02 0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 10 1 0.31 0.07 -0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 11 1 -0.13 0.05 -0.23 0.03 0.19 0.03 -0.13 -0.01 -0.16 12 6 0.01 -0.02 -0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 13 1 -0.13 -0.05 0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 14 1 0.31 -0.07 0.04 0.18 0.07 -0.03 -0.19 -0.02 -0.03 7 8 9 A A A Frequencies -- 765.2179 781.6677 858.7675 Red. masses -- 1.6620 1.4977 3.3413 Frc consts -- 0.5734 0.5392 1.4518 IR Inten -- 8.0433 0.8026 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 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 0.09 -0.06 0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 5 1 -0.13 -0.06 -0.23 -0.03 -0.03 -0.26 -0.14 0.05 -0.05 6 1 0.07 0.02 -0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 7 1 -0.07 0.02 -0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 8 1 0.13 -0.06 -0.23 -0.03 0.03 0.26 -0.14 -0.05 0.05 9 6 0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 10 1 -0.22 -0.42 -0.04 -0.10 0.00 -0.01 -0.05 0.04 0.10 11 1 0.13 0.16 0.31 0.03 -0.01 0.04 0.25 0.29 0.30 12 6 -0.01 0.03 -0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 13 1 -0.13 0.16 0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 14 1 0.22 -0.42 -0.04 -0.10 0.00 0.01 -0.05 -0.04 -0.10 10 11 12 A A A Frequencies -- 938.1079 971.2739 972.5530 Red. masses -- 2.2695 2.7568 1.3135 Frc consts -- 1.1767 1.5323 0.7320 IR Inten -- 5.3678 0.6499 2.1672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 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 0.05 0.04 0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 5 1 -0.18 0.24 -0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 6 1 -0.23 -0.15 0.05 -0.42 0.11 0.11 0.06 0.09 0.43 7 1 0.23 -0.15 0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 8 1 0.18 0.24 -0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 9 6 -0.15 0.05 -0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 10 1 -0.13 0.16 -0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 11 1 -0.33 0.34 -0.05 -0.11 0.19 0.02 -0.02 -0.08 -0.05 12 6 0.15 0.05 -0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 13 1 0.33 0.34 -0.05 -0.11 -0.19 -0.02 0.02 -0.08 -0.05 14 1 0.13 0.16 -0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 13 14 15 A A A Frequencies -- 989.2748 1012.6483 1053.4770 Red. masses -- 1.2519 3.2623 1.9996 Frc consts -- 0.7219 1.9710 1.3075 IR Inten -- 0.0436 2.6431 1.0956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 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 -0.01 0.02 0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 5 1 0.07 0.05 0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 6 1 -0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 7 1 -0.04 0.04 0.39 0.00 0.14 -0.21 0.02 0.04 0.14 8 1 0.07 -0.05 -0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 9 6 0.00 0.02 -0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 10 1 -0.06 0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 11 1 0.01 0.03 0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 12 6 0.00 -0.02 0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 13 1 0.01 -0.03 -0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 14 1 -0.06 -0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 16 17 18 A A A Frequencies -- 1077.9155 1182.5266 1201.1505 Red. masses -- 1.7041 1.0322 1.1380 Frc consts -- 1.1666 0.8504 0.9673 IR Inten -- 2.0285 0.0089 4.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 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 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 1 0.15 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 6 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 7 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 8 1 0.15 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 9 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 10 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.38 0.47 0.00 11 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 12 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 13 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.38 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4187 1280.8018 1369.7650 Red. masses -- 1.1002 1.2138 1.2873 Frc consts -- 0.9545 1.1731 1.4230 IR Inten -- 0.9256 5.0269 0.5176 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 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 -0.02 -0.03 -0.01 0.04 0.01 0.00 0.02 0.04 -0.01 5 1 0.21 -0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 6 1 -0.53 0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 7 1 0.53 0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 8 1 -0.21 -0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 9 6 0.00 0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 10 1 0.05 -0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 11 1 -0.05 0.12 0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 12 6 0.00 0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 13 1 0.05 0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 14 1 -0.05 -0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 22 23 24 A A A Frequencies -- 1379.2785 1418.4426 1456.0296 Red. masses -- 1.5653 1.5846 1.6794 Frc consts -- 1.7545 1.8784 2.0977 IR Inten -- 2.7654 1.4623 0.0669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 0.01 0.14 -0.02 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 -0.02 -0.01 0.00 0.01 0.06 -0.01 0.01 -0.14 0.02 5 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 0.28 -0.35 0.03 6 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 0.49 -0.05 -0.06 7 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 0.49 0.05 0.06 8 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 0.28 0.35 -0.03 9 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 10 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 0.10 0.01 0.00 11 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 0.08 -0.04 0.06 12 6 -0.05 -0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 13 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 0.08 0.04 -0.06 14 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1498.9624 1510.5056 1659.4296 Red. masses -- 1.0805 1.1067 7.0677 Frc consts -- 1.4304 1.4878 11.4670 IR Inten -- 1.7452 2.1543 1.6090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 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 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 5 1 -0.01 0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 6 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 7 1 -0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 8 1 0.01 0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 9 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 10 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 11 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 12 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 13 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 14 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 28 29 30 A A A Frequencies -- 1724.2622 2979.8632 2991.0067 Red. masses -- 5.3616 1.0749 1.0699 Frc consts -- 9.3918 5.6233 5.6395 IR Inten -- 0.5217 14.8753 62.9975 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.12 0.02 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 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 10 1 -0.07 -0.01 0.01 0.10 0.01 0.69 0.09 0.01 0.68 11 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 12 6 0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 13 1 0.12 0.03 -0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 14 1 0.07 -0.01 0.01 0.10 -0.01 -0.69 -0.09 0.01 0.68 31 32 33 A A A Frequencies -- 3075.8155 3076.1400 3166.0997 Red. masses -- 1.0923 1.0860 1.0837 Frc consts -- 6.0883 6.0549 6.4002 IR Inten -- 25.3410 41.9851 0.1818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 6 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 7 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 9 6 -0.04 -0.03 0.04 0.04 0.03 -0.03 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.16 0.02 0.01 0.05 0.00 0.00 0.00 11 1 0.53 0.33 -0.29 -0.54 -0.35 0.29 0.02 0.01 -0.01 12 6 0.04 -0.03 0.04 0.04 -0.03 0.03 0.00 0.00 0.00 13 1 -0.52 0.33 -0.29 -0.54 0.35 -0.29 -0.02 0.01 -0.01 14 1 0.03 -0.01 -0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2332 3187.7143 3197.0341 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.4153 58.2575 23.4600 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 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 0.03 -0.02 0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 5 1 -0.36 -0.19 0.06 0.37 0.19 -0.07 0.50 0.27 -0.09 6 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 7 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 8 1 -0.36 0.19 -0.06 -0.37 0.19 -0.07 0.50 -0.27 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03356 357.99725 674.82655 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 -0.00113 Z 0.00000 0.00113 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12835 Rotational constants (GHZ): 5.05482 5.04122 2.67438 Zero-point vibrational energy 322398.3 (Joules/Mol) 77.05504 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.93 433.13 691.92 747.36 823.70 (Kelvin) 970.90 1100.98 1124.64 1235.57 1349.73 1397.44 1399.29 1423.34 1456.97 1515.72 1550.88 1701.39 1728.19 1745.84 1842.79 1970.78 1984.47 2040.82 2094.90 2156.67 2173.28 2387.55 2480.83 4287.35 4303.39 4425.41 4425.87 4555.31 4565.57 4586.40 4599.81 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127973 Thermal correction to Enthalpy= 0.128917 Thermal correction to Gibbs Free Energy= 0.094539 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290939 Sum of electronic and thermal Enthalpies= -233.289995 Sum of electronic and thermal Free Energies= -233.324373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.304 19.965 72.355 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 7.341 Vibration 1 0.633 1.854 2.231 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 0.327565D-43 -43.484703 -100.127228 Total V=0 0.993035D+13 12.996964 29.926617 Vib (Bot) 0.110652D-55 -55.956039 -128.843542 Vib (Bot) 1 0.105519D+01 0.023332 0.053724 Vib (Bot) 2 0.631354D+00 -0.199727 -0.459889 Vib (Bot) 3 0.347501D+00 -0.459043 -1.056987 Vib (Bot) 4 0.310907D+00 -0.507370 -1.168262 Vib (Bot) 5 0.268163D+00 -0.571601 -1.316159 Vib (V=0) 0.335450D+01 0.525628 1.210303 Vib (V=0) 1 0.166766D+01 0.222108 0.511422 Vib (V=0) 2 0.130536D+01 0.115731 0.266480 Vib (V=0) 3 0.110890D+01 0.044892 0.103367 Vib (V=0) 4 0.108878D+01 0.036941 0.085059 Vib (V=0) 5 0.106737D+01 0.028316 0.065200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105132D+06 5.021737 11.562976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006890 0.000018680 -0.000013626 2 6 -0.000001285 -0.000017938 -0.000033093 3 6 -0.000001300 0.000017884 0.000033114 4 6 0.000006860 -0.000018673 0.000013637 5 1 -0.000004832 0.000001482 -0.000002697 6 1 -0.000018630 0.000003817 -0.000007094 7 1 -0.000018617 -0.000003814 0.000007063 8 1 -0.000004832 -0.000001478 0.000002702 9 6 0.000019316 -0.000002270 -0.000110550 10 1 0.000008613 -0.000004951 -0.000026889 11 1 -0.000010025 -0.000027617 0.000031078 12 6 0.000019293 0.000002266 0.000110529 13 1 -0.000010050 0.000027630 -0.000031062 14 1 0.000008601 0.000004983 0.000026888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110550 RMS 0.000029026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033414 RMS 0.000014618 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 --- 0.00258 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03807 0.04127 0.04524 Eigenvalues --- 0.05235 0.07528 0.08050 0.09373 0.10154 Eigenvalues --- 0.11041 0.11482 0.12464 0.12501 0.18103 Eigenvalues --- 0.18337 0.20181 0.25967 0.27271 0.28414 Eigenvalues --- 0.31773 0.31909 0.32924 0.33643 0.33923 Eigenvalues --- 0.35731 0.35765 0.35864 0.35910 0.56510 Eigenvalues --- 0.57604 Angle between quadratic step and forces= 66.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079301 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 0.00000 0.00000 -0.00002 -0.00002 2.53851 R2 2.77258 0.00002 0.00000 0.00006 0.00006 2.77264 R3 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05557 R4 2.05579 0.00000 0.00000 0.00001 0.00001 2.05581 R5 2.85793 -0.00003 0.00000 -0.00013 -0.00013 2.85779 R6 2.53854 0.00000 0.00000 -0.00002 -0.00002 2.53851 R7 2.05579 0.00000 0.00000 0.00001 0.00001 2.05581 R8 2.85793 -0.00003 0.00000 -0.00013 -0.00013 2.85779 R9 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05557 R10 2.08561 -0.00003 0.00000 -0.00004 -0.00004 2.08557 R11 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 R12 2.90956 0.00000 0.00000 0.00000 0.00000 2.90955 R13 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 R14 2.08561 -0.00003 0.00000 -0.00004 -0.00004 2.08557 A1 2.10684 0.00000 0.00000 0.00005 0.00005 2.10689 A2 2.10714 0.00000 0.00000 -0.00005 -0.00005 2.10709 A3 2.06903 0.00001 0.00000 0.00000 0.00000 2.06903 A4 2.10840 0.00002 0.00000 0.00008 0.00008 2.10848 A5 2.10127 0.00001 0.00000 0.00024 0.00024 2.10151 A6 2.07144 -0.00002 0.00000 -0.00033 -0.00033 2.07111 A7 2.10840 0.00002 0.00000 0.00008 0.00008 2.10848 A8 2.10127 0.00001 0.00000 0.00024 0.00024 2.10151 A9 2.07144 -0.00002 0.00000 -0.00033 -0.00033 2.07111 A10 2.10684 0.00000 0.00000 0.00005 0.00005 2.10689 A11 2.06903 0.00001 0.00000 0.00000 0.00000 2.06903 A12 2.10714 0.00000 0.00000 -0.00005 -0.00005 2.10709 A13 1.89286 -0.00002 0.00000 -0.00040 -0.00040 1.89247 A14 1.93482 0.00000 0.00000 0.00008 0.00008 1.93489 A15 1.95279 0.00001 0.00000 0.00038 0.00038 1.95317 A16 1.84987 -0.00001 0.00000 -0.00036 -0.00036 1.84951 A17 1.91182 -0.00001 0.00000 -0.00008 -0.00008 1.91174 A18 1.91856 0.00003 0.00000 0.00033 0.00033 1.91889 A19 1.95279 0.00001 0.00000 0.00038 0.00037 1.95317 A20 1.93482 0.00000 0.00000 0.00007 0.00007 1.93489 A21 1.89286 -0.00002 0.00000 -0.00040 -0.00040 1.89247 A22 1.91856 0.00003 0.00000 0.00033 0.00033 1.91889 A23 1.91182 -0.00001 0.00000 -0.00008 -0.00008 1.91174 A24 1.84987 -0.00001 0.00000 -0.00036 -0.00036 1.84951 D1 -3.10502 0.00000 0.00000 -0.00003 -0.00003 -3.10504 D2 -0.03351 0.00000 0.00000 -0.00025 -0.00025 -0.03376 D3 0.01592 0.00000 0.00000 0.00008 0.00008 0.01601 D4 3.08743 0.00001 0.00000 -0.00014 -0.00014 3.08729 D5 -0.24172 0.00002 0.00000 0.00106 0.00106 -0.24065 D6 2.92009 0.00001 0.00000 0.00095 0.00095 2.92104 D7 2.92009 0.00001 0.00000 0.00096 0.00096 2.92104 D8 -0.20130 0.00000 0.00000 0.00085 0.00085 -0.20045 D9 0.52606 -0.00002 0.00000 -0.00119 -0.00119 0.52487 D10 2.67453 0.00002 0.00000 -0.00043 -0.00043 2.67410 D11 -1.58460 -0.00001 0.00000 -0.00106 -0.00106 -1.58566 D12 -2.68415 -0.00002 0.00000 -0.00139 -0.00139 -2.68554 D13 -0.53568 0.00002 0.00000 -0.00064 -0.00064 -0.53631 D14 1.48838 -0.00001 0.00000 -0.00126 -0.00126 1.48711 D15 -3.10502 0.00000 0.00000 -0.00003 -0.00003 -3.10504 D16 0.01592 0.00000 0.00000 0.00008 0.00008 0.01601 D17 -0.03351 0.00000 0.00000 -0.00025 -0.00025 -0.03376 D18 3.08743 0.00001 0.00000 -0.00014 -0.00014 3.08729 D19 -1.58460 -0.00001 0.00000 -0.00105 -0.00105 -1.58566 D20 2.67453 0.00002 0.00000 -0.00043 -0.00043 2.67410 D21 0.52606 -0.00002 0.00000 -0.00118 -0.00118 0.52487 D22 1.48837 -0.00001 0.00000 -0.00126 -0.00126 1.48711 D23 -0.53568 0.00002 0.00000 -0.00063 -0.00063 -0.53631 D24 -2.68416 -0.00002 0.00000 -0.00139 -0.00139 -2.68554 D25 -0.73833 0.00003 0.00000 0.00184 0.00184 -0.73649 D26 -2.89599 0.00001 0.00000 0.00124 0.00124 -2.89474 D27 1.36129 0.00001 0.00000 0.00153 0.00153 1.36283 D28 1.36130 0.00001 0.00000 0.00153 0.00153 1.36283 D29 -0.79636 -0.00001 0.00000 0.00093 0.00093 -0.79543 D30 -2.82226 -0.00001 0.00000 0.00122 0.00122 -2.82104 D31 -2.89599 0.00001 0.00000 0.00124 0.00124 -2.89474 D32 1.22955 -0.00001 0.00000 0.00064 0.00064 1.23019 D33 -0.79636 -0.00001 0.00000 0.00093 0.00093 -0.79543 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:25:28 2017.