Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.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 0. 1.43702 0.07 H -0.08584 2.52232 0.15 C 1.20593 0.85379 0.07 H 2.10925 1.45942 0.16 C 1.34728 -0.60662 -0.07 H 2.35001 -1.02771 -0.16 C 0.27563 -1.41035 -0.07 H 0.3996 -2.49195 -0.15 C -1.29498 0.65852 -0.14 C -1.14466 -0.89469 0.14 H -2.13807 1.10512 0.50986 H -1.63807 0.84512 -1.22986 H -1.88601 -1.48917 -0.50985 H -1.44601 -1.14917 1.22985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 estimate D2E/DX2 ! ! R2 R(1,3) 1.3396 estimate D2E/DX2 ! ! R3 R(1,9) 1.5255 estimate D2E/DX2 ! ! R4 R(3,4) 1.0913 estimate D2E/DX2 ! ! R5 R(3,5) 1.4739 estimate D2E/DX2 ! ! R6 R(5,6) 1.0913 estimate D2E/DX2 ! ! R7 R(5,7) 1.3396 estimate D2E/DX2 ! ! R8 R(7,8) 1.0916 estimate D2E/DX2 ! ! R9 R(7,10) 1.5255 estimate D2E/DX2 ! ! R10 R(9,10) 1.5854 estimate D2E/DX2 ! ! R11 R(9,11) 1.1544 estimate D2E/DX2 ! ! R12 R(9,12) 1.1577 estimate D2E/DX2 ! ! R13 R(10,13) 1.1512 estimate D2E/DX2 ! ! R14 R(10,14) 1.159 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2422 estimate D2E/DX2 ! ! A2 A(2,1,9) 116.7889 estimate D2E/DX2 ! ! A3 A(3,1,9) 122.8211 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2361 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1811 estimate D2E/DX2 ! ! A6 A(4,3,5) 118.5769 estimate D2E/DX2 ! ! A7 A(3,5,6) 118.5745 estimate D2E/DX2 ! ! A8 A(3,5,7) 121.1832 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.2364 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.2407 estimate D2E/DX2 ! ! A11 A(5,7,10) 122.8202 estimate D2E/DX2 ! ! A12 A(8,7,10) 116.7914 estimate D2E/DX2 ! ! A13 A(1,9,10) 113.2764 estimate D2E/DX2 ! ! A14 A(1,9,11) 110.185 estimate D2E/DX2 ! ! A15 A(1,9,12) 107.3917 estimate D2E/DX2 ! ! A16 A(10,9,11) 110.4172 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.6262 estimate D2E/DX2 ! ! A18 A(11,9,12) 104.546 estimate D2E/DX2 ! ! A19 A(7,10,9) 113.2738 estimate D2E/DX2 ! ! A20 A(7,10,13) 110.3212 estimate D2E/DX2 ! ! A21 A(7,10,14) 107.2948 estimate D2E/DX2 ! ! A22 A(9,10,13) 110.1914 estimate D2E/DX2 ! ! A23 A(9,10,14) 110.8873 estimate D2E/DX2 ! ! A24 A(13,10,14) 104.4763 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.6115 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -178.4919 estimate D2E/DX2 ! ! D3 D(9,1,3,4) 176.0497 estimate D2E/DX2 ! ! D4 D(9,1,3,5) -3.0537 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -164.5632 estimate D2E/DX2 ! ! D6 D(2,1,9,11) -40.3164 estimate D2E/DX2 ! ! D7 D(2,1,9,12) 72.9846 estimate D2E/DX2 ! ! D8 D(3,1,9,10) 19.8512 estimate D2E/DX2 ! ! D9 D(3,1,9,11) 144.0981 estimate D2E/DX2 ! ! D10 D(3,1,9,12) -102.6009 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 174.2614 estimate D2E/DX2 ! ! D12 D(1,3,5,7) -6.6209 estimate D2E/DX2 ! ! D13 D(4,3,5,6) -4.8565 estimate D2E/DX2 ! ! D14 D(4,3,5,7) 174.2613 estimate D2E/DX2 ! ! D15 D(3,5,7,8) -178.4916 estimate D2E/DX2 ! ! D16 D(3,5,7,10) -3.0532 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 0.6115 estimate D2E/DX2 ! ! D18 D(6,5,7,10) 176.0499 estimate D2E/DX2 ! ! D19 D(5,7,10,9) 19.8502 estimate D2E/DX2 ! ! D20 D(5,7,10,13) 143.9032 estimate D2E/DX2 ! ! D21 D(5,7,10,14) -102.8619 estimate D2E/DX2 ! ! D22 D(8,7,10,9) -164.5642 estimate D2E/DX2 ! ! D23 D(8,7,10,13) -40.5112 estimate D2E/DX2 ! ! D24 D(8,7,10,14) 72.7237 estimate D2E/DX2 ! ! D25 D(1,9,10,7) -26.5272 estimate D2E/DX2 ! ! D26 D(1,9,10,13) -150.651 estimate D2E/DX2 ! ! D27 D(1,9,10,14) 94.1716 estimate D2E/DX2 ! ! D28 D(11,9,10,7) -150.6476 estimate D2E/DX2 ! ! D29 D(11,9,10,13) 85.2286 estimate D2E/DX2 ! ! D30 D(11,9,10,14) -29.9488 estimate D2E/DX2 ! ! D31 D(12,9,10,7) 94.1094 estimate D2E/DX2 ! ! D32 D(12,9,10,13) -30.0144 estimate D2E/DX2 ! ! D33 D(12,9,10,14) -145.1918 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 0.000000 1.437019 0.070000 2 1 0 -0.085840 2.522315 0.150000 3 6 0 1.205925 0.853792 0.070000 4 1 0 2.109248 1.459419 0.160000 5 6 0 1.347284 -0.606619 -0.070000 6 1 0 2.350010 -1.027712 -0.160000 7 6 0 0.275627 -1.410349 -0.070000 8 1 0 0.399600 -2.491953 -0.150000 9 6 0 -1.294982 0.658517 -0.140000 10 6 0 -1.144662 -0.894686 0.140000 11 1 0 -2.138071 1.105121 0.509855 12 1 0 -1.638071 0.845121 -1.229855 13 1 0 -1.886013 -1.489173 -0.509854 14 1 0 -1.446013 -1.149173 1.229854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091621 0.000000 3 C 1.339555 2.111641 0.000000 4 H 2.111286 2.438905 1.091273 0.000000 5 C 2.451781 3.448546 1.473900 2.214047 0.000000 6 H 3.413260 4.316498 2.214021 2.519164 1.091274 7 C 2.864101 3.955364 2.451813 3.413303 1.339564 8 H 3.955364 5.046636 3.448561 4.316519 2.111632 9 C 1.525498 2.240506 2.517294 3.510018 2.930365 10 C 2.598461 3.577303 2.930415 4.016235 2.517316 11 H 2.207935 2.519839 3.382151 4.276406 3.926065 12 H 2.173302 2.669532 3.126981 4.043694 3.516413 13 H 3.529288 4.446129 3.922473 5.010490 3.380323 14 H 3.181918 4.061524 3.519930 4.537535 3.128337 6 7 8 9 10 6 H 0.000000 7 C 2.111297 0.000000 8 H 2.438893 1.091621 0.000000 9 C 4.016184 2.598446 3.577313 0.000000 10 C 3.510047 1.525526 2.240560 1.585382 0.000000 11 H 5.014036 3.534085 4.451306 1.154368 2.263378 12 H 4.533970 3.177208 4.056384 1.157720 2.268674 13 H 4.275422 2.207345 2.521724 2.258026 1.151228 14 H 4.044285 2.172988 2.667085 2.273115 1.159033 11 12 13 14 11 H 0.000000 12 H 1.828713 0.000000 13 H 2.798875 2.455363 0.000000 14 H 2.465600 3.172422 1.826413 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 -0.136196 1.431150 -0.056422 2 1 0 -0.153603 2.520407 -0.126085 3 6 0 -1.281415 0.736283 -0.063070 4 1 0 -2.238068 1.254399 -0.148198 5 6 0 -1.283727 -0.732214 0.062994 6 1 0 -2.242032 -1.247280 0.148065 7 6 0 -0.140717 -1.430724 0.056414 8 1 0 -0.161622 -2.519919 0.126076 9 6 0 1.226732 0.776925 0.147437 10 6 0 1.224313 -0.780804 -0.147365 11 1 0 2.023726 1.307572 -0.497374 12 1 0 1.550542 0.984850 1.239330 13 1 0 2.018643 -1.308497 0.497544 14 1 0 1.548476 -0.995227 -1.239289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9361021 4.8819422 2.5630781 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 215.3264736666 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= 1.29D-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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.409833909 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0118 ********************************************************************** 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 -- -10.20237 -10.20214 -10.18377 -10.18373 -10.18025 Alpha occ. eigenvalues -- -10.17994 -0.82273 -0.73434 -0.72682 -0.60960 Alpha occ. eigenvalues -- -0.57992 -0.49614 -0.47118 -0.43119 -0.41545 Alpha occ. eigenvalues -- -0.40802 -0.38043 -0.35717 -0.32845 -0.31248 Alpha occ. eigenvalues -- -0.30130 -0.20506 Alpha virt. eigenvalues -- -0.01784 0.08313 0.09742 0.12315 0.12955 Alpha virt. eigenvalues -- 0.14016 0.15884 0.16684 0.19058 0.20659 Alpha virt. eigenvalues -- 0.22349 0.25598 0.25667 0.34192 0.42357 Alpha virt. eigenvalues -- 0.48925 0.50384 0.52402 0.54259 0.58224 Alpha virt. eigenvalues -- 0.59174 0.60780 0.61030 0.63380 0.64286 Alpha virt. eigenvalues -- 0.65688 0.67213 0.70044 0.73220 0.74970 Alpha virt. eigenvalues -- 0.81797 0.83210 0.85042 0.85690 0.87866 Alpha virt. eigenvalues -- 0.88998 0.90075 0.90973 0.92870 0.96120 Alpha virt. eigenvalues -- 1.02455 1.07036 1.09636 1.17467 1.21750 Alpha virt. eigenvalues -- 1.33624 1.34948 1.41708 1.50365 1.51250 Alpha virt. eigenvalues -- 1.53869 1.64104 1.69418 1.74497 1.82099 Alpha virt. eigenvalues -- 1.83543 1.87425 1.90830 1.94617 1.99873 Alpha virt. eigenvalues -- 2.01266 2.05724 2.14751 2.15308 2.18073 Alpha virt. eigenvalues -- 2.22379 2.33017 2.33785 2.34356 2.49250 Alpha virt. eigenvalues -- 2.50745 2.56996 2.61502 2.65475 2.67225 Alpha virt. eigenvalues -- 2.72223 2.95450 3.18248 4.06896 4.14339 Alpha virt. eigenvalues -- 4.16146 4.34973 4.38442 4.61546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919206 0.359775 0.669771 -0.049774 -0.031913 0.005861 2 H 0.359775 0.603791 -0.035707 -0.008524 0.005343 -0.000159 3 C 0.669771 -0.035707 4.824932 0.361077 0.426679 -0.047155 4 H -0.049774 -0.008524 0.361077 0.614793 -0.047166 -0.005184 5 C -0.031913 0.005343 0.426679 -0.047166 4.824946 0.361091 6 H 0.005861 -0.000159 -0.047155 -0.005184 0.361091 0.614770 7 C -0.032938 0.000149 -0.031882 0.005864 0.669686 -0.049778 8 H 0.000151 0.000010 0.005338 -0.000159 -0.035692 -0.008521 9 C 0.364696 -0.052240 -0.028860 0.006166 -0.027594 -0.000077 10 C -0.026624 0.003749 -0.027611 -0.000078 -0.028872 0.006163 11 H -0.030078 -0.002730 0.001757 -0.000136 0.000616 0.000008 12 H -0.039490 0.001441 -0.005035 -0.000176 0.002336 0.000010 13 H 0.002657 -0.000103 0.000624 0.000008 0.001746 -0.000136 14 H 0.000918 -0.000086 0.002315 0.000010 -0.005013 -0.000176 7 8 9 10 11 12 1 C -0.032938 0.000151 0.364696 -0.026624 -0.030078 -0.039490 2 H 0.000149 0.000010 -0.052240 0.003749 -0.002730 0.001441 3 C -0.031882 0.005338 -0.028860 -0.027611 0.001757 -0.005035 4 H 0.005864 -0.000159 0.006166 -0.000078 -0.000136 -0.000176 5 C 0.669686 -0.035692 -0.027594 -0.028872 0.000616 0.002336 6 H -0.049778 -0.008521 -0.000077 0.006163 0.000008 0.000010 7 C 4.919512 0.359758 -0.026613 0.364664 0.002637 0.000926 8 H 0.359758 0.603730 0.003742 -0.052211 -0.000102 -0.000087 9 C -0.026613 0.003742 5.058438 0.343600 0.358432 0.355967 10 C 0.364664 -0.052211 0.343600 5.058438 -0.029097 -0.030479 11 H 0.002637 -0.000102 0.358432 -0.029097 0.607538 -0.037429 12 H 0.000926 -0.000087 0.355967 -0.030479 -0.037429 0.614277 13 H -0.030039 -0.002712 -0.029421 0.358809 0.001772 -0.008061 14 H -0.039508 0.001438 -0.030074 0.355697 -0.007957 0.004609 13 14 1 C 0.002657 0.000918 2 H -0.000103 -0.000086 3 C 0.000624 0.002315 4 H 0.000008 0.000010 5 C 0.001746 -0.005013 6 H -0.000136 -0.000176 7 C -0.030039 -0.039508 8 H -0.002712 0.001438 9 C -0.029421 -0.030074 10 C 0.358809 0.355697 11 H 0.001772 -0.007957 12 H -0.008061 0.004609 13 H 0.606922 -0.037587 14 H -0.037587 0.614663 Mulliken charges: 1 1 C -0.112219 2 H 0.125289 3 C -0.116243 4 H 0.123279 5 C -0.116194 6 H 0.123283 7 C -0.112438 8 H 0.125318 9 C -0.296162 10 C -0.296147 11 H 0.134769 12 H 0.141191 13 H 0.135522 14 H 0.140751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013070 3 C 0.007036 5 C 0.007088 7 C 0.012881 9 C -0.020201 10 C -0.019874 Electronic spatial extent (au): = 525.0106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3466 Y= -0.0020 Z= 0.0030 Tot= 0.3466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4264 YY= -34.5705 ZZ= -38.8077 XY= -0.0021 XZ= 0.0055 YZ= -0.1547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5084 YY= 1.3644 ZZ= -2.8728 XY= -0.0021 XZ= 0.0055 YZ= -0.1547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4079 YYY= -0.0040 ZZZ= 0.0136 XYY= -0.2752 XXY= 0.0019 XXZ= 0.0131 XZZ= 3.0291 YZZ= -0.0099 YYZ= -0.0098 XYZ= 0.2812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.3487 YYYY= -308.8648 ZZZZ= -58.3307 XXXY= -0.0204 XXXZ= 0.0199 YYYX= 0.0128 YYYZ= -2.8116 ZZZX= 0.0253 ZZZY= 1.8022 XXYY= -106.7463 XXZZ= -66.7863 YYZZ= -68.4677 XXYZ= -2.2643 YYXZ= -0.0137 ZZXY= -0.0146 N-N= 2.153264736666D+02 E-N=-9.701156338929D+02 KE= 2.306763775274D+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 -0.010252234 0.001016255 -0.000812378 2 1 0.000048389 -0.002113654 -0.000022368 3 6 0.002698423 -0.004830375 0.000308567 4 1 -0.001942526 -0.001810927 0.000420411 5 6 0.001722537 0.005258481 -0.000322252 6 1 -0.002256422 0.001398428 -0.000404837 7 6 -0.009899363 -0.002908777 0.000673384 8 1 -0.000374781 0.002077418 0.000041171 9 6 -0.019397828 0.003912758 -0.005228360 10 6 -0.017935422 -0.007110315 0.006479319 11 1 0.022785206 -0.013140442 -0.017306027 12 1 0.008497900 -0.006824695 0.027428143 13 1 0.019188561 0.016163336 0.016553426 14 1 0.007117558 0.008912509 -0.027808197 ------------------------------------------------------------------- Cartesian Forces: Max 0.027808197 RMS 0.010691496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031467964 RMS 0.007834538 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 --- 0.00395 0.01047 0.01259 0.01467 0.01921 Eigenvalues --- 0.01949 0.02318 0.03579 0.03614 0.05278 Eigenvalues --- 0.05638 0.09477 0.09538 0.09680 0.12224 Eigenvalues --- 0.15953 0.15954 0.15998 0.15999 0.21280 Eigenvalues --- 0.21374 0.22001 0.24520 0.27915 0.28028 Eigenvalues --- 0.28320 0.28597 0.28979 0.29505 0.34452 Eigenvalues --- 0.34626 0.34626 0.34666 0.34666 0.54435 Eigenvalues --- 0.56231 RFO step: Lambda=-1.50613486D-02 EMin= 3.95405976D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03758599 RMS(Int)= 0.00042245 Iteration 2 RMS(Cart)= 0.00047893 RMS(Int)= 0.00007964 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00007964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 -0.00211 0.00000 -0.00583 -0.00583 2.05703 R2 2.53139 0.00079 0.00000 0.00166 0.00163 2.53302 R3 2.88277 -0.00981 0.00000 -0.03174 -0.03170 2.85107 R4 2.06221 -0.00258 0.00000 -0.00713 -0.00713 2.05508 R5 2.78527 -0.00524 0.00000 -0.01331 -0.01338 2.77188 R6 2.06221 -0.00258 0.00000 -0.00713 -0.00713 2.05508 R7 2.53141 0.00081 0.00000 0.00169 0.00165 2.53306 R8 2.06286 -0.00210 0.00000 -0.00582 -0.00582 2.05704 R9 2.88283 -0.00984 0.00000 -0.03182 -0.03178 2.85104 R10 2.99594 -0.01903 0.00000 -0.07362 -0.07356 2.92238 R11 2.18144 -0.03147 0.00000 -0.10550 -0.10550 2.07594 R12 2.18777 -0.02944 0.00000 -0.09967 -0.09967 2.08810 R13 2.17551 -0.03005 0.00000 -0.09982 -0.09982 2.07569 R14 2.19026 -0.02996 0.00000 -0.10182 -0.10182 2.08844 A1 2.09862 0.00150 0.00000 0.00751 0.00752 2.10614 A2 2.03835 0.00136 0.00000 0.00655 0.00655 2.04490 A3 2.14363 -0.00285 0.00000 -0.01384 -0.01385 2.12978 A4 2.09852 0.00082 0.00000 0.00379 0.00386 2.10238 A5 2.11501 -0.00083 0.00000 -0.00311 -0.00326 2.11175 A6 2.06956 0.00001 0.00000 -0.00075 -0.00068 2.06888 A7 2.06952 0.00001 0.00000 -0.00077 -0.00070 2.06882 A8 2.11505 -0.00082 0.00000 -0.00302 -0.00317 2.11188 A9 2.09852 0.00080 0.00000 0.00370 0.00377 2.10229 A10 2.09860 0.00149 0.00000 0.00746 0.00747 2.10607 A11 2.14362 -0.00279 0.00000 -0.01357 -0.01359 2.13003 A12 2.03839 0.00132 0.00000 0.00630 0.00630 2.04470 A13 1.97705 0.00365 0.00000 0.01228 0.01230 1.98935 A14 1.92309 -0.00113 0.00000 -0.00222 -0.00225 1.92085 A15 1.87434 0.00061 0.00000 0.01272 0.01286 1.88720 A16 1.92714 -0.00183 0.00000 -0.01312 -0.01311 1.91403 A17 1.93079 -0.00257 0.00000 -0.01420 -0.01437 1.91643 A18 1.82467 0.00108 0.00000 0.00445 0.00431 1.82898 A19 1.97700 0.00356 0.00000 0.01186 0.01189 1.98889 A20 1.92547 -0.00139 0.00000 -0.00388 -0.00392 1.92155 A21 1.87265 0.00087 0.00000 0.01388 0.01403 1.88668 A22 1.92320 -0.00146 0.00000 -0.01017 -0.01015 1.91305 A23 1.93535 -0.00289 0.00000 -0.01712 -0.01728 1.91807 A24 1.82345 0.00113 0.00000 0.00530 0.00517 1.82862 D1 0.01067 0.00037 0.00000 0.00341 0.00341 0.01408 D2 -3.11527 0.00041 0.00000 0.00864 0.00859 -3.10668 D3 3.07265 0.00068 0.00000 0.00710 0.00719 3.07984 D4 -0.05330 0.00072 0.00000 0.01233 0.01237 -0.04092 D5 -2.87217 0.00036 0.00000 0.01537 0.01539 -2.85678 D6 -0.70365 -0.00021 0.00000 0.00546 0.00545 -0.69820 D7 1.27382 0.00082 0.00000 0.01639 0.01633 1.29015 D8 0.34647 0.00005 0.00000 0.01172 0.01166 0.35813 D9 2.51499 -0.00052 0.00000 0.00181 0.00171 2.51670 D10 -1.79072 0.00051 0.00000 0.01274 0.01259 -1.77813 D11 3.04143 -0.00003 0.00000 -0.01574 -0.01566 3.02577 D12 -0.11556 -0.00014 0.00000 -0.02183 -0.02168 -0.13724 D13 -0.08476 0.00000 0.00000 -0.01063 -0.01062 -0.09538 D14 3.04143 -0.00011 0.00000 -0.01672 -0.01664 3.02480 D15 -3.11527 0.00053 0.00000 0.00985 0.00979 -3.10548 D16 -0.05329 0.00082 0.00000 0.01304 0.01308 -0.04021 D17 0.01067 0.00041 0.00000 0.00362 0.00362 0.01429 D18 3.07265 0.00070 0.00000 0.00682 0.00691 3.07956 D19 0.34645 -0.00006 0.00000 0.01096 0.01090 0.35735 D20 2.51158 -0.00042 0.00000 0.00335 0.00325 2.51483 D21 -1.79528 0.00068 0.00000 0.01510 0.01495 -1.78033 D22 -2.87219 0.00024 0.00000 0.01414 0.01417 -2.85802 D23 -0.70705 -0.00012 0.00000 0.00653 0.00652 -0.70054 D24 1.26927 0.00098 0.00000 0.01829 0.01822 1.28749 D25 -0.46299 -0.00155 0.00000 -0.02718 -0.02731 -0.49030 D26 -2.62936 -0.00122 0.00000 -0.02299 -0.02302 -2.65238 D27 1.64360 -0.00003 0.00000 -0.01338 -0.01353 1.63007 D28 -2.62930 -0.00136 0.00000 -0.02324 -0.02325 -2.65255 D29 1.48752 -0.00103 0.00000 -0.01905 -0.01896 1.46856 D30 -0.52270 0.00016 0.00000 -0.00944 -0.00947 -0.53218 D31 1.64252 -0.00009 0.00000 -0.01254 -0.01267 1.62984 D32 -0.52385 0.00024 0.00000 -0.00834 -0.00839 -0.53224 D33 -2.53407 0.00143 0.00000 0.00127 0.00110 -2.53297 Item Value Threshold Converged? Maximum Force 0.031468 0.000450 NO RMS Force 0.007835 0.000300 NO Maximum Displacement 0.112814 0.001800 NO RMS Displacement 0.037524 0.001200 NO Predicted change in Energy=-7.962982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014971 1.429338 0.073383 2 1 0 -0.111431 2.510344 0.157232 3 6 0 1.192914 0.848209 0.077867 4 1 0 2.093511 1.449395 0.178663 5 6 0 1.333285 -0.603495 -0.078350 6 1 0 2.332427 -1.020969 -0.178783 7 6 0 0.259255 -1.405498 -0.073208 8 1 0 0.371997 -2.485017 -0.155955 9 6 0 -1.282113 0.639421 -0.142551 10 6 0 -1.135948 -0.873479 0.142573 11 1 0 -2.093825 1.054413 0.470385 12 1 0 -1.609735 0.793680 -1.186503 13 1 0 -1.853177 -1.435228 -0.471039 14 1 0 -1.428147 -1.089474 1.186284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 C 1.340417 2.114310 0.000000 4 H 2.111204 2.447007 1.087501 0.000000 5 C 2.444019 3.440741 1.466818 2.204168 0.000000 6 H 3.402627 4.307612 2.204130 2.507498 1.087500 7 C 2.851839 3.940092 2.444123 3.402697 1.340438 8 H 3.940116 5.028460 3.440781 4.307572 2.114289 9 C 1.508722 2.227267 2.493579 3.486269 2.896423 10 C 2.562097 3.535549 2.896894 3.978247 2.493754 11 H 2.149374 2.479452 3.316511 4.216028 3.846407 12 H 2.129471 2.645274 3.075134 4.000959 3.441144 13 H 3.446902 4.358433 3.846304 4.931482 3.316553 14 H 3.095162 3.968801 3.442843 4.456818 3.075870 6 7 8 9 10 6 H 0.000000 7 C 2.111173 0.000000 8 H 2.446884 1.088540 0.000000 9 C 3.977827 2.561702 3.535303 0.000000 10 C 3.486352 1.508707 2.227122 1.546456 0.000000 11 H 4.931565 3.447266 4.358915 1.098538 2.177557 12 H 4.455232 3.093369 3.967259 1.104975 2.184110 13 H 4.216196 2.149773 2.480470 2.176738 1.098408 14 H 4.001252 2.129205 2.643797 2.185453 1.105154 11 12 13 14 11 H 0.000000 12 H 1.745738 0.000000 13 H 2.672546 2.353547 0.000000 14 H 2.356245 3.034693 1.745541 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 -0.133857 1.424382 -0.052558 2 1 0 -0.147221 2.510713 -0.120504 3 6 0 -1.276777 0.724214 -0.067278 4 1 0 -2.233559 1.232656 -0.160621 5 6 0 -1.269606 -0.736375 0.067562 6 1 0 -2.221402 -1.254173 0.160438 7 6 0 -0.119972 -1.425494 0.052306 8 1 0 -0.122957 -2.511975 0.119149 9 6 0 1.206680 0.763577 0.153697 10 6 0 1.214267 -0.752009 -0.153656 11 1 0 1.972249 1.267458 -0.451937 12 1 0 1.517040 0.934870 1.200265 13 1 0 1.984642 -1.247276 0.452754 14 1 0 1.526795 -0.922040 -1.199975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0433928 4.9973196 2.6177339 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 217.8947831064 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= 1.21D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002051 -0.000015 -0.003201 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417902220 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0101 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 -0.001022162 0.002058852 0.000153335 2 1 0.000556113 -0.000049151 0.000405827 3 6 0.000742637 -0.000354183 -0.000038119 4 1 0.000113437 -0.000145296 0.000501164 5 6 0.000659961 0.000483718 0.000060056 6 1 0.000081487 0.000158839 -0.000508816 7 6 -0.000620169 -0.002263686 -0.000188413 8 1 0.000546751 0.000153048 -0.000426391 9 6 -0.002443853 0.000460347 -0.002434813 10 6 -0.002267304 -0.000879499 0.002602843 11 1 0.000544987 -0.000432700 -0.000397371 12 1 0.001360114 -0.000228492 0.000820075 13 1 0.000463527 0.000410450 0.000345959 14 1 0.001284474 0.000627752 -0.000895338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602843 RMS 0.001036553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307203 RMS 0.000510537 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= -8.07D-03 DEPred=-7.96D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1913D-01 Trust test= 1.01D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.01039 0.01258 0.01468 0.01924 Eigenvalues --- 0.01950 0.02318 0.03545 0.03612 0.05313 Eigenvalues --- 0.05671 0.09585 0.09591 0.09714 0.12303 Eigenvalues --- 0.15943 0.15956 0.15996 0.15998 0.21227 Eigenvalues --- 0.21260 0.22000 0.24846 0.27747 0.27992 Eigenvalues --- 0.28361 0.28626 0.28969 0.30303 0.34522 Eigenvalues --- 0.34626 0.34627 0.34666 0.34688 0.54370 Eigenvalues --- 0.56229 RFO step: Lambda=-5.43499938D-04 EMin= 3.97807368D-03 Quartic linear search produced a step of 0.02367. Iteration 1 RMS(Cart)= 0.03869906 RMS(Int)= 0.00075013 Iteration 2 RMS(Cart)= 0.00091188 RMS(Int)= 0.00022630 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00022630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 -0.00007 -0.00014 -0.00014 -0.00028 2.05676 R2 2.53302 0.00115 0.00004 0.00244 0.00257 2.53559 R3 2.85107 0.00110 -0.00075 0.00337 0.00256 2.85364 R4 2.05508 0.00006 -0.00017 0.00025 0.00008 2.05516 R5 2.77188 0.00032 -0.00032 0.00238 0.00222 2.77410 R6 2.05508 0.00006 -0.00017 0.00025 0.00008 2.05516 R7 2.53306 0.00113 0.00004 0.00239 0.00252 2.53559 R8 2.05704 -0.00006 -0.00014 -0.00013 -0.00027 2.05678 R9 2.85104 0.00112 -0.00075 0.00339 0.00258 2.85362 R10 2.92238 0.00123 -0.00174 0.00427 0.00233 2.92471 R11 2.07594 -0.00079 -0.00250 -0.00171 -0.00421 2.07173 R12 2.08810 -0.00121 -0.00236 -0.00333 -0.00569 2.08241 R13 2.07569 -0.00071 -0.00236 -0.00145 -0.00382 2.07187 R14 2.08844 -0.00131 -0.00241 -0.00368 -0.00609 2.08235 A1 2.10614 -0.00029 0.00018 0.00010 0.00054 2.10668 A2 2.04490 0.00093 0.00016 0.00800 0.00840 2.05331 A3 2.12978 -0.00063 -0.00033 -0.00803 -0.00887 2.12091 A4 2.10238 -0.00004 0.00009 0.00106 0.00130 2.10367 A5 2.11175 0.00039 -0.00008 -0.00030 -0.00068 2.11107 A6 2.06888 -0.00035 -0.00002 -0.00083 -0.00069 2.06818 A7 2.06882 -0.00034 -0.00002 -0.00075 -0.00062 2.06820 A8 2.11188 0.00038 -0.00007 -0.00037 -0.00075 2.11112 A9 2.10229 -0.00004 0.00009 0.00106 0.00130 2.10359 A10 2.10607 -0.00030 0.00018 0.00009 0.00053 2.10660 A11 2.13003 -0.00065 -0.00032 -0.00818 -0.00901 2.12102 A12 2.04470 0.00096 0.00015 0.00817 0.00857 2.05326 A13 1.98935 0.00009 0.00029 -0.00980 -0.01041 1.97894 A14 1.92085 -0.00021 -0.00005 0.00040 0.00056 1.92141 A15 1.88720 -0.00011 0.00030 -0.00070 -0.00007 1.88713 A16 1.91403 -0.00024 -0.00031 -0.00062 -0.00061 1.91342 A17 1.91643 0.00018 -0.00034 0.00501 0.00481 1.92124 A18 1.82898 0.00031 0.00010 0.00719 0.00717 1.83615 A19 1.98889 0.00015 0.00028 -0.00948 -0.01010 1.97878 A20 1.92155 -0.00031 -0.00009 -0.00025 -0.00012 1.92143 A21 1.88668 -0.00004 0.00033 -0.00021 0.00044 1.88712 A22 1.91305 -0.00017 -0.00024 0.00011 0.00019 1.91324 A23 1.91807 0.00006 -0.00041 0.00387 0.00360 1.92167 A24 1.82862 0.00034 0.00012 0.00743 0.00743 1.83605 D1 0.01408 -0.00001 0.00008 0.00070 0.00073 0.01481 D2 -3.10668 0.00003 0.00020 0.00470 0.00479 -3.10188 D3 3.07984 0.00012 0.00017 0.00208 0.00226 3.08209 D4 -0.04092 0.00015 0.00029 0.00607 0.00632 -0.03460 D5 -2.85678 0.00043 0.00036 0.05546 0.05571 -2.80106 D6 -0.69820 0.00002 0.00013 0.04775 0.04777 -0.65043 D7 1.29015 0.00022 0.00039 0.05611 0.05653 1.34669 D8 0.35813 0.00036 0.00028 0.05443 0.05453 0.41266 D9 2.51670 -0.00006 0.00004 0.04673 0.04659 2.56329 D10 -1.77813 0.00014 0.00030 0.05508 0.05535 -1.72278 D11 3.02577 -0.00041 -0.00037 -0.03663 -0.03699 2.98878 D12 -0.13724 -0.00045 -0.00051 -0.03994 -0.04039 -0.17763 D13 -0.09538 -0.00038 -0.00025 -0.03273 -0.03303 -0.12841 D14 3.02480 -0.00042 -0.00039 -0.03605 -0.03643 2.98836 D15 -3.10548 0.00005 0.00023 0.00410 0.00423 -3.10125 D16 -0.04021 0.00018 0.00031 0.00576 0.00604 -0.03417 D17 0.01429 0.00001 0.00009 0.00070 0.00073 0.01502 D18 3.07956 0.00013 0.00016 0.00236 0.00254 3.08210 D19 0.35735 0.00034 0.00026 0.05478 0.05486 0.41221 D20 2.51483 -0.00002 0.00008 0.04777 0.04767 2.56250 D21 -1.78033 0.00019 0.00035 0.05632 0.05666 -1.72367 D22 -2.85802 0.00042 0.00034 0.05608 0.05631 -2.80171 D23 -0.70054 0.00005 0.00015 0.04907 0.04912 -0.65142 D24 1.28749 0.00027 0.00043 0.05763 0.05811 1.34560 D25 -0.49030 -0.00074 -0.00065 -0.08196 -0.08258 -0.57288 D26 -2.65238 -0.00030 -0.00054 -0.07482 -0.07530 -2.72767 D27 1.63007 -0.00064 -0.00032 -0.08596 -0.08637 1.54370 D28 -2.65255 -0.00034 -0.00055 -0.07486 -0.07535 -2.72790 D29 1.46856 0.00010 -0.00045 -0.06771 -0.06806 1.40049 D30 -0.53218 -0.00024 -0.00022 -0.07886 -0.07914 -0.61131 D31 1.62984 -0.00068 -0.00030 -0.08595 -0.08634 1.54351 D32 -0.53224 -0.00024 -0.00020 -0.07881 -0.07905 -0.61129 D33 -2.53297 -0.00059 0.00003 -0.08995 -0.09013 -2.62310 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.126535 0.001800 NO RMS Displacement 0.038812 0.001200 NO Predicted change in Energy=-3.148551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021729 1.429814 0.086772 2 1 0 -0.118370 2.508591 0.193957 3 6 0 1.186254 0.845822 0.096736 4 1 0 2.086876 1.441568 0.226028 5 6 0 1.326355 -0.602584 -0.096901 6 1 0 2.324464 -1.014703 -0.226078 7 6 0 0.252776 -1.407371 -0.086612 8 1 0 0.364888 -2.484718 -0.193222 9 6 0 -1.280633 0.635292 -0.166680 10 6 0 -1.135167 -0.869055 0.166664 11 1 0 -2.115115 1.059902 0.403622 12 1 0 -1.559349 0.763021 -1.225135 13 1 0 -1.872672 -1.445601 -0.404079 14 1 0 -1.384536 -1.048340 1.224929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088388 0.000000 3 C 1.341779 2.115727 0.000000 4 H 2.113231 2.450036 1.087543 0.000000 5 C 2.445753 3.442563 1.467993 2.204821 0.000000 6 H 3.402669 4.307838 2.204831 2.508808 1.087543 7 C 2.855701 3.943504 2.445787 3.402663 1.341774 8 H 3.943530 5.031559 3.442560 4.307754 2.115686 9 C 1.510080 2.233867 2.489828 3.484884 2.886796 10 C 2.555568 3.527480 2.886986 3.965358 2.489892 11 H 2.149301 2.475813 3.322507 4.223025 3.854621 12 H 2.128377 2.671565 3.048366 3.982619 3.386011 13 H 3.454697 4.367020 3.854668 4.940729 3.322471 14 H 3.048588 3.913801 3.386684 4.387270 3.048747 6 7 8 9 10 6 H 0.000000 7 C 2.113180 0.000000 8 H 2.449891 1.088399 0.000000 9 C 3.965190 2.555431 3.527451 0.000000 10 C 3.484897 1.510073 2.233842 1.547688 0.000000 11 H 4.940686 3.454660 4.367033 1.096312 2.176540 12 H 4.386618 3.048053 3.913482 1.101963 2.186482 13 H 4.222951 2.149367 2.476066 2.176462 1.096388 14 H 3.982867 2.128340 2.671108 2.186776 1.101931 11 12 13 14 11 H 0.000000 12 H 1.746386 0.000000 13 H 2.643616 2.377038 0.000000 14 H 2.377599 3.051950 1.746356 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 -0.126177 1.426475 -0.056871 2 1 0 -0.136239 2.511535 -0.141322 3 6 0 -1.270783 0.726731 -0.081472 4 1 0 -2.225696 1.233495 -0.200128 5 6 0 -1.267568 -0.732172 0.081611 6 1 0 -2.220239 -1.243171 0.200134 7 6 0 -0.119959 -1.426960 0.056705 8 1 0 -0.125432 -2.512109 0.140580 9 6 0 1.204856 0.754615 0.182497 10 6 0 1.208221 -0.749424 -0.182465 11 1 0 1.993450 1.271182 -0.377126 12 1 0 1.469678 0.886940 1.243950 13 1 0 1.998936 -1.262400 0.377616 14 1 0 1.473993 -0.881057 -1.243733 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0348306 5.0109066 2.6307101 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 217.9984052892 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= 1.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002045 -0.000012 0.001336 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418386618 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000063805 0.000740629 0.000365135 2 1 0.000346548 -0.000091441 0.000368368 3 6 0.000091026 -0.000542691 -0.000579321 4 1 0.000099374 -0.000100485 0.000350085 5 6 -0.000004900 0.000551884 0.000586332 6 1 0.000079652 0.000120782 -0.000351021 7 6 0.000073506 -0.000765565 -0.000361555 8 1 0.000319506 0.000161541 -0.000380261 9 6 -0.000159898 -0.000928787 0.000212367 10 6 -0.000346672 0.000861148 -0.000256941 11 1 -0.000596735 -0.000113579 0.000109474 12 1 0.000437575 -0.000667906 -0.000860959 13 1 -0.000570113 0.000012198 -0.000086525 14 1 0.000294936 0.000762273 0.000884821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928787 RMS 0.000460927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104742 RMS 0.000336764 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.84D-04 DEPred=-3.15D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4365D-01 Trust test= 1.54D+00 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00110 0.01043 0.01240 0.01466 0.01908 Eigenvalues --- 0.01993 0.02321 0.03606 0.03717 0.05327 Eigenvalues --- 0.05699 0.09492 0.09561 0.10126 0.12215 Eigenvalues --- 0.15747 0.15956 0.15996 0.15997 0.21007 Eigenvalues --- 0.21040 0.22000 0.25884 0.27973 0.28285 Eigenvalues --- 0.28542 0.28940 0.29438 0.33689 0.34621 Eigenvalues --- 0.34626 0.34666 0.34682 0.37587 0.54314 Eigenvalues --- 0.56946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.35124677D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.10305 -2.10305 Iteration 1 RMS(Cart)= 0.11787009 RMS(Int)= 0.03550001 Iteration 2 RMS(Cart)= 0.03414495 RMS(Int)= 0.00354106 Iteration 3 RMS(Cart)= 0.00077871 RMS(Int)= 0.00346614 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00346614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 -0.00009 -0.00058 -0.00075 -0.00133 2.05542 R2 2.53559 0.00015 0.00541 -0.00013 0.00685 2.54245 R3 2.85364 0.00074 0.00539 0.00245 0.00674 2.86038 R4 2.05516 0.00007 0.00017 0.00024 0.00041 2.05557 R5 2.77410 -0.00057 0.00467 -0.00406 0.00331 2.77742 R6 2.05516 0.00007 0.00017 0.00024 0.00041 2.05557 R7 2.53559 0.00016 0.00531 -0.00005 0.00684 2.54243 R8 2.05678 -0.00009 -0.00056 -0.00080 -0.00136 2.05542 R9 2.85362 0.00075 0.00543 0.00247 0.00680 2.86042 R10 2.92471 -0.00110 0.00490 -0.02340 -0.02169 2.90302 R11 2.07173 0.00047 -0.00885 0.00437 -0.00448 2.06725 R12 2.08241 0.00064 -0.01197 0.00781 -0.00416 2.07825 R13 2.07187 0.00042 -0.00803 0.00373 -0.00430 2.06758 R14 2.08235 0.00066 -0.01281 0.00832 -0.00449 2.07785 A1 2.10668 -0.00026 0.00113 0.00092 0.00596 2.11264 A2 2.05331 0.00055 0.01767 0.00924 0.03063 2.08394 A3 2.12091 -0.00028 -0.01865 -0.01053 -0.03672 2.08419 A4 2.10367 0.00005 0.00273 0.00341 0.00816 2.11183 A5 2.11107 0.00014 -0.00143 -0.00391 -0.00936 2.10171 A6 2.06818 -0.00018 -0.00146 0.00070 0.00125 2.06943 A7 2.06820 -0.00018 -0.00130 0.00062 0.00134 2.06954 A8 2.11112 0.00013 -0.00158 -0.00395 -0.00957 2.10155 A9 2.10359 0.00005 0.00273 0.00354 0.00830 2.11189 A10 2.10660 -0.00025 0.00112 0.00104 0.00607 2.11267 A11 2.12102 -0.00030 -0.01895 -0.01057 -0.03707 2.08395 A12 2.05326 0.00055 0.01801 0.00918 0.03092 2.08418 A13 1.97894 0.00006 -0.02189 -0.01605 -0.05185 1.92709 A14 1.92141 0.00010 0.00119 0.01343 0.01854 1.93995 A15 1.88713 0.00028 -0.00014 0.00962 0.01321 1.90034 A16 1.91342 -0.00029 -0.00128 -0.00004 0.00410 1.91752 A17 1.92124 -0.00041 0.01012 -0.01468 -0.00247 1.91877 A18 1.83615 0.00028 0.01508 0.00969 0.02277 1.85891 A19 1.97878 0.00008 -0.02125 -0.01605 -0.05127 1.92751 A20 1.92143 0.00009 -0.00025 0.01383 0.01756 1.93899 A21 1.88712 0.00029 0.00093 0.00935 0.01396 1.90109 A22 1.91324 -0.00029 0.00040 -0.00033 0.00548 1.91872 A23 1.92167 -0.00043 0.00758 -0.01450 -0.00479 1.91689 A24 1.83605 0.00029 0.01562 0.00968 0.02330 1.85935 D1 0.01481 0.00009 0.00154 0.00440 0.00549 0.02030 D2 -3.10188 0.00004 0.01008 -0.00513 0.00338 -3.09851 D3 3.08209 0.00012 0.00475 -0.00109 0.00461 3.08670 D4 -0.03460 0.00008 0.01329 -0.01062 0.00250 -0.03211 D5 -2.80106 0.00024 0.11717 0.08097 0.19624 -2.60482 D6 -0.65043 -0.00002 0.10047 0.07952 0.17828 -0.47215 D7 1.34669 0.00052 0.11890 0.10338 0.22357 1.57026 D8 0.41266 0.00024 0.11468 0.08661 0.19806 0.61072 D9 2.56329 -0.00002 0.09798 0.08515 0.18010 2.74339 D10 -1.72278 0.00052 0.11641 0.10902 0.22539 -1.49739 D11 2.98878 -0.00018 -0.07779 -0.04003 -0.11697 2.87181 D12 -0.17763 -0.00014 -0.08495 -0.03030 -0.11335 -0.29098 D13 -0.12841 -0.00023 -0.06947 -0.04941 -0.11913 -0.24754 D14 2.98836 -0.00019 -0.07662 -0.03968 -0.11551 2.87285 D15 -3.10125 0.00004 0.00889 -0.00576 0.00162 -3.09963 D16 -0.03417 0.00008 0.01269 -0.01099 0.00159 -0.03258 D17 0.01502 0.00009 0.00154 0.00412 0.00522 0.02025 D18 3.08210 0.00013 0.00534 -0.00111 0.00519 3.08729 D19 0.41221 0.00024 0.11537 0.08696 0.19912 0.61133 D20 2.56250 -0.00001 0.10025 0.08542 0.18265 2.74516 D21 -1.72367 0.00053 0.11916 0.10933 0.22848 -1.49519 D22 -2.80171 0.00025 0.11842 0.08158 0.19813 -2.60358 D23 -0.65142 -0.00001 0.10330 0.08004 0.18166 -0.46975 D24 1.34560 0.00054 0.12220 0.10395 0.22749 1.57308 D25 -0.57288 -0.00036 -0.17368 -0.11880 -0.29111 -0.86399 D26 -2.72767 -0.00031 -0.15835 -0.12510 -0.28201 -3.00969 D27 1.54370 -0.00025 -0.18164 -0.12837 -0.31064 1.23306 D28 -2.72790 -0.00032 -0.15846 -0.12480 -0.28190 -3.00980 D29 1.40049 -0.00027 -0.14314 -0.13111 -0.27280 1.12769 D30 -0.61131 -0.00020 -0.16643 -0.13438 -0.30143 -0.91274 D31 1.54351 -0.00025 -0.18158 -0.12815 -0.31043 1.23308 D32 -0.61129 -0.00021 -0.16625 -0.13446 -0.30133 -0.91262 D33 -2.62310 -0.00014 -0.18954 -0.13773 -0.32996 -2.95305 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.478053 0.001800 NO RMS Displacement 0.144994 0.001200 NO Predicted change in Energy=-6.399483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049042 1.420548 0.142613 2 1 0 -0.158551 2.484991 0.337602 3 6 0 1.161145 0.832946 0.159597 4 1 0 2.058244 1.404428 0.387284 5 6 0 1.299492 -0.595196 -0.158871 6 1 0 2.289509 -0.983899 -0.386905 7 6 0 0.224352 -1.403833 -0.142600 8 1 0 0.320819 -2.469353 -0.338583 9 6 0 -1.264624 0.607849 -0.248555 10 6 0 -1.124456 -0.838992 0.248387 11 1 0 -2.181237 1.051147 0.151470 12 1 0 -1.363644 0.620260 -1.343781 13 1 0 -1.938557 -1.451147 -0.151105 14 1 0 -1.219409 -0.868109 1.343445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087682 0.000000 3 C 1.345406 2.121918 0.000000 4 H 2.121503 2.466630 1.087759 0.000000 5 C 2.443902 3.443825 1.469745 2.207371 0.000000 6 H 3.395670 4.307100 2.207441 2.521301 1.087761 7 C 2.851880 3.937025 2.443785 3.395624 1.345393 8 H 3.936962 5.023201 3.443764 4.307169 2.121924 9 C 1.513649 2.256245 2.470145 3.475670 2.833734 10 C 2.504640 3.462628 2.833237 3.896383 2.469984 11 H 2.163976 2.486325 3.349507 4.260705 3.862930 12 H 2.139627 2.785053 2.946174 3.914182 3.158106 13 H 3.450097 4.347464 3.862871 4.941516 3.349279 14 H 2.837200 3.657925 3.156283 4.101423 2.945556 6 7 8 9 10 6 H 0.000000 7 C 2.121533 0.000000 8 H 2.466708 1.087680 0.000000 9 C 3.896751 2.505023 3.462788 0.000000 10 C 3.475594 1.513671 2.256420 1.536212 0.000000 11 H 4.941542 3.449676 4.346764 1.093944 2.167673 12 H 4.102982 2.839281 3.659719 1.099763 2.172930 13 H 4.260337 2.163444 2.485291 2.168674 1.094115 14 H 3.914081 2.140042 2.786666 2.171396 1.099553 11 12 13 14 11 H 0.000000 12 H 1.757810 0.000000 13 H 2.532177 2.458399 0.000000 14 H 2.455496 3.075260 1.758063 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 -0.093869 1.424902 -0.069531 2 1 0 -0.079535 2.503466 -0.209347 3 6 0 -1.246921 0.733670 -0.122325 4 1 0 -2.191292 1.234051 -0.324814 5 6 0 -1.257620 -0.715571 0.122084 6 1 0 -2.209144 -1.201953 0.325205 7 6 0 -0.114742 -1.423502 0.069672 8 1 0 -0.115989 -2.502027 0.210487 9 6 0 1.189163 0.704508 0.285426 10 6 0 1.178501 -0.721646 -0.285466 11 1 0 2.062752 1.247497 -0.087022 12 1 0 1.286433 0.669447 1.380317 13 1 0 2.043786 -1.278682 0.086125 14 1 0 1.275921 -0.685965 -1.380113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0713610 5.0621140 2.7124795 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 219.0281337167 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= 1.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010176 0.000000 0.004734 Ang= -1.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418451846 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0101 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 0.001708081 -0.000795753 -0.001917686 2 1 -0.000040829 -0.000041439 0.000035823 3 6 -0.000750968 -0.000687282 -0.000499852 4 1 -0.000039509 0.000137041 -0.000054655 5 6 -0.000890267 0.000530555 0.000468661 6 1 -0.000007546 -0.000132212 0.000070374 7 6 0.001556261 0.001166326 0.001974253 8 1 -0.000063122 0.000033894 -0.000019693 9 6 0.000602226 0.000768713 0.006219219 10 6 0.000711650 -0.000737951 -0.006452423 11 1 -0.001125124 0.001190509 0.000429532 12 1 -0.000357640 -0.000584903 -0.002033436 13 1 -0.000871216 -0.001220774 -0.000373315 14 1 -0.000431997 0.000373275 0.002153197 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452423 RMS 0.001652449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171120 RMS 0.000665478 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.52D-05 DEPred=-6.40D-04 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.17D+00 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00249 0.01059 0.01244 0.01468 0.01911 Eigenvalues --- 0.02004 0.02329 0.03889 0.04338 0.05448 Eigenvalues --- 0.05996 0.08973 0.09067 0.09589 0.11780 Eigenvalues --- 0.15754 0.15949 0.15997 0.15998 0.20031 Eigenvalues --- 0.20288 0.21998 0.25648 0.27973 0.28271 Eigenvalues --- 0.28531 0.28853 0.29187 0.33558 0.34621 Eigenvalues --- 0.34626 0.34666 0.34680 0.37293 0.54039 Eigenvalues --- 0.56897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.28794253D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46341 0.12688 0.40971 Iteration 1 RMS(Cart)= 0.09210410 RMS(Int)= 0.00405870 Iteration 2 RMS(Cart)= 0.00500115 RMS(Int)= 0.00107019 Iteration 3 RMS(Cart)= 0.00000720 RMS(Int)= 0.00107015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05542 -0.00003 0.00083 -0.00018 0.00065 2.05607 R2 2.54245 -0.00096 -0.00473 0.00016 -0.00504 2.53741 R3 2.86038 -0.00011 -0.00467 0.00206 -0.00229 2.85809 R4 2.05557 0.00003 -0.00025 0.00012 -0.00013 2.05544 R5 2.77742 -0.00102 -0.00269 -0.00147 -0.00496 2.77245 R6 2.05557 0.00003 -0.00025 0.00012 -0.00013 2.05544 R7 2.54243 -0.00095 -0.00470 0.00014 -0.00502 2.53740 R8 2.05542 -0.00004 0.00084 -0.00018 0.00065 2.05607 R9 2.86042 -0.00013 -0.00471 0.00204 -0.00235 2.85807 R10 2.90302 -0.00004 0.01068 0.00178 0.01341 2.91643 R11 2.06725 0.00158 0.00412 0.00114 0.00527 2.07252 R12 2.07825 0.00205 0.00456 0.00131 0.00587 2.08412 R13 2.06758 0.00147 0.00387 0.00108 0.00494 2.07252 R14 2.07785 0.00217 0.00491 0.00135 0.00625 2.08411 A1 2.11264 -0.00008 -0.00342 -0.00136 -0.00603 2.10661 A2 2.08394 -0.00017 -0.01988 0.00258 -0.01851 2.06543 A3 2.08419 0.00027 0.02334 -0.00046 0.02525 2.10944 A4 2.11183 -0.00023 -0.00491 -0.00024 -0.00581 2.10601 A5 2.10171 0.00022 0.00530 0.00094 0.00757 2.10927 A6 2.06943 0.00002 -0.00039 -0.00061 -0.00167 2.06776 A7 2.06954 0.00000 -0.00047 -0.00064 -0.00177 2.06777 A8 2.10155 0.00023 0.00544 0.00093 0.00770 2.10926 A9 2.11189 -0.00023 -0.00499 -0.00021 -0.00587 2.10602 A10 2.11267 -0.00007 -0.00347 -0.00133 -0.00605 2.10662 A11 2.08395 0.00028 0.02358 -0.00050 0.02546 2.10941 A12 2.08418 -0.00020 -0.02010 0.00259 -0.01872 2.06546 A13 1.92709 0.00019 0.03208 0.00103 0.03744 1.96453 A14 1.93995 0.00018 -0.01018 0.00180 -0.00966 1.93029 A15 1.90034 -0.00029 -0.00706 -0.00368 -0.01180 1.88854 A16 1.91752 0.00081 -0.00195 0.00398 0.00032 1.91784 A17 1.91877 -0.00095 -0.00065 -0.00586 -0.00709 1.91168 A18 1.85891 0.00002 -0.01515 0.00256 -0.01196 1.84696 A19 1.92751 0.00016 0.03165 0.00112 0.03711 1.96462 A20 1.93899 0.00030 -0.00938 0.00190 -0.00878 1.93022 A21 1.90109 -0.00038 -0.00767 -0.00377 -0.01248 1.88860 A22 1.91872 0.00071 -0.00302 0.00395 -0.00078 1.91794 A23 1.91689 -0.00082 0.00109 -0.00593 -0.00544 1.91145 A24 1.85935 0.00000 -0.01554 0.00256 -0.01236 1.84699 D1 0.02030 0.00000 -0.00324 -0.00250 -0.00561 0.01468 D2 -3.09851 -0.00020 -0.00378 -0.00703 -0.01038 -3.10889 D3 3.08670 0.00026 -0.00340 0.00942 0.00584 3.09254 D4 -0.03211 0.00005 -0.00393 0.00489 0.00107 -0.03104 D5 -2.60482 -0.00087 -0.12813 0.00664 -0.12104 -2.72586 D6 -0.47215 0.00041 -0.11524 0.01364 -0.10105 -0.57320 D7 1.57026 0.00036 -0.14313 0.01557 -0.12791 1.44235 D8 0.61072 -0.00113 -0.12862 -0.00491 -0.13271 0.47800 D9 2.74339 0.00015 -0.11573 0.00209 -0.11273 2.63066 D10 -1.49739 0.00011 -0.14362 0.00402 -0.13959 -1.63698 D11 2.87181 0.00029 0.07792 -0.00942 0.06832 2.94013 D12 -0.29098 0.00051 0.07737 -0.00499 0.07194 -0.21904 D13 -0.24754 0.00010 0.07746 -0.01385 0.06371 -0.18383 D14 2.87285 0.00031 0.07691 -0.00942 0.06733 2.94018 D15 -3.09963 -0.00024 -0.00260 -0.00714 -0.00935 -3.10898 D16 -0.03258 0.00001 -0.00333 0.00481 0.00157 -0.03101 D17 0.02025 -0.00001 -0.00310 -0.00261 -0.00559 0.01465 D18 3.08729 0.00024 -0.00383 0.00935 0.00533 3.09262 D19 0.61133 -0.00110 -0.12932 -0.00481 -0.13332 0.47800 D20 2.74516 0.00012 -0.11754 0.00228 -0.11436 2.63080 D21 -1.49519 0.00006 -0.14581 0.00421 -0.14160 -1.63680 D22 -2.60358 -0.00085 -0.12939 0.00678 -0.12216 -2.72575 D23 -0.46975 0.00037 -0.11760 0.01387 -0.10320 -0.57295 D24 1.57308 0.00031 -0.14588 0.01581 -0.13044 1.44264 D25 -0.86399 0.00177 0.19004 0.00441 0.19438 -0.66961 D26 -3.00969 0.00080 0.18218 -0.00142 0.18045 -2.82923 D27 1.23306 0.00087 0.20207 -0.00336 0.19903 1.43209 D28 -3.00980 0.00087 0.18214 -0.00125 0.18061 -2.82919 D29 1.12769 -0.00010 0.17427 -0.00708 0.16668 1.29437 D30 -0.91274 -0.00003 0.19417 -0.00902 0.18525 -0.72749 D31 1.23308 0.00093 0.20195 -0.00326 0.19903 1.43211 D32 -0.91262 -0.00004 0.19408 -0.00909 0.18510 -0.72752 D33 -2.95305 0.00002 0.21398 -0.01103 0.20368 -2.74938 Item Value Threshold Converged? Maximum Force 0.002171 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.308430 0.001800 NO RMS Displacement 0.091653 0.001200 NO Predicted change in Energy=-6.427661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029731 1.427635 0.104527 2 1 0 -0.127663 2.501458 0.249824 3 6 0 1.178183 0.841365 0.118132 4 1 0 2.077889 1.428451 0.288226 5 6 0 1.317673 -0.599898 -0.117964 6 1 0 2.313271 -1.003564 -0.287999 7 6 0 0.244585 -1.406891 -0.104484 8 1 0 0.354361 -2.479559 -0.249855 9 6 0 -1.277519 0.626763 -0.193958 10 6 0 -1.133619 -0.860083 0.193823 11 1 0 -2.146332 1.062389 0.314185 12 1 0 -1.488766 0.707505 -1.273390 13 1 0 -1.902698 -1.454332 -0.314319 14 1 0 -1.325591 -0.979601 1.273252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088025 0.000000 3 C 1.342741 2.116243 0.000000 4 H 2.115610 2.453014 1.087692 0.000000 5 C 2.444563 3.441319 1.467119 2.203887 0.000000 6 H 3.399185 4.304950 2.203890 2.510406 1.087692 7 C 2.855428 3.941991 2.444549 3.399175 1.342736 8 H 3.941989 5.029170 3.441313 4.304953 2.116245 9 C 1.512436 2.243567 2.484738 3.483384 2.871497 10 C 2.541692 3.509280 2.871426 3.944628 2.484702 11 H 2.158092 2.479936 3.337617 4.240132 3.866430 12 H 2.132141 2.718649 3.011124 3.959727 3.304605 13 H 3.462538 4.372331 3.866402 4.951623 3.337575 14 H 2.973206 3.821022 3.304407 4.284001 3.011064 6 7 8 9 10 6 H 0.000000 7 C 2.115612 0.000000 8 H 2.453028 1.088025 0.000000 9 C 3.944690 2.541762 3.509329 0.000000 10 C 3.483359 1.512426 2.243577 1.543306 0.000000 11 H 4.951651 3.462530 4.372300 1.096730 2.176230 12 H 4.284185 2.973469 3.821272 1.102868 2.176276 13 H 4.240080 2.158032 2.479831 2.176303 1.096732 14 H 3.959722 2.132179 2.718818 2.176102 1.102862 11 12 13 14 11 H 0.000000 12 H 1.754631 0.000000 13 H 2.605429 2.400978 0.000000 14 H 2.400656 3.059140 1.754652 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 -0.116824 1.426560 -0.059799 2 1 0 -0.121775 2.508855 -0.171203 3 6 0 -1.263305 0.728510 -0.095284 4 1 0 -2.214915 1.232184 -0.249629 5 6 0 -1.264669 -0.726180 0.095278 6 1 0 -2.217216 -1.228066 0.249674 7 6 0 -0.119495 -1.426362 0.059786 8 1 0 -0.126444 -2.508639 0.171265 9 6 0 1.201678 0.739340 0.217230 10 6 0 1.200256 -0.741554 -0.217215 11 1 0 2.024961 1.271542 -0.274485 12 1 0 1.404291 0.805958 1.299278 13 1 0 2.022527 -1.275413 0.274400 14 1 0 1.402723 -0.808307 -1.299276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0445261 5.0252750 2.6542944 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 218.2773914789 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006660 -0.000013 -0.003185 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418818455 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.000293662 -0.000156021 0.000899162 2 1 -0.000022894 -0.000009804 -0.000042711 3 6 -0.000073685 -0.000056983 0.000034119 4 1 0.000008634 0.000068844 -0.000082983 5 6 -0.000079108 0.000043445 -0.000034690 6 1 0.000022230 -0.000065498 0.000084231 7 6 -0.000315078 0.000103445 -0.000901509 8 1 -0.000026093 0.000006065 0.000044761 9 6 0.000584426 -0.000548118 -0.000813752 10 6 0.000455733 0.000647928 0.000809213 11 1 0.000007984 -0.000251328 -0.000204303 12 1 -0.000120246 0.000062823 -0.000366464 13 1 -0.000045965 0.000255815 0.000206090 14 1 -0.000102278 -0.000100613 0.000368837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901509 RMS 0.000345051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606279 RMS 0.000184616 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.67D-04 DEPred=-6.43D-04 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 1.4270D+00 2.1832D+00 Trust test= 5.70D-01 RLast= 7.28D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Eigenvalues --- 0.00290 0.01048 0.01302 0.01462 0.01917 Eigenvalues --- 0.01998 0.02323 0.03686 0.04293 0.05382 Eigenvalues --- 0.05915 0.09331 0.09540 0.09965 0.12091 Eigenvalues --- 0.15849 0.15966 0.15996 0.15998 0.20721 Eigenvalues --- 0.20828 0.21999 0.25876 0.27972 0.28239 Eigenvalues --- 0.28518 0.28906 0.29679 0.33367 0.34621 Eigenvalues --- 0.34626 0.34666 0.34681 0.35615 0.54232 Eigenvalues --- 0.56589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.27318518D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71170 0.29176 -0.29269 0.28923 Iteration 1 RMS(Cart)= 0.01565721 RMS(Int)= 0.00059670 Iteration 2 RMS(Cart)= 0.00015328 RMS(Int)= 0.00058421 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00058421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05607 -0.00001 -0.00011 -0.00004 -0.00015 2.05592 R2 2.53741 -0.00011 0.00073 -0.00012 0.00036 2.53777 R3 2.85809 -0.00023 -0.00006 -0.00033 -0.00022 2.85787 R4 2.05544 0.00003 0.00001 0.00008 0.00009 2.05553 R5 2.77245 -0.00006 0.00080 -0.00022 0.00014 2.77259 R6 2.05544 0.00003 0.00002 0.00008 0.00009 2.05553 R7 2.53740 -0.00010 0.00074 -0.00012 0.00036 2.53777 R8 2.05607 -0.00001 -0.00012 -0.00004 -0.00016 2.05591 R9 2.85807 -0.00023 -0.00004 -0.00035 -0.00022 2.85785 R10 2.91643 -0.00061 -0.00461 0.00087 -0.00322 2.91321 R11 2.07252 -0.00020 -0.00032 -0.00017 -0.00049 2.07203 R12 2.08412 0.00039 -0.00006 0.00121 0.00115 2.08527 R13 2.07252 -0.00020 -0.00034 -0.00016 -0.00050 2.07202 R14 2.08411 0.00039 -0.00006 0.00123 0.00117 2.08528 A1 2.10661 0.00004 0.00160 -0.00001 0.00095 2.10756 A2 2.06543 -0.00001 0.00301 0.00037 0.00276 2.06819 A3 2.10944 -0.00003 -0.00484 -0.00039 -0.00396 2.10549 A4 2.10601 0.00000 0.00133 -0.00050 0.00048 2.10650 A5 2.10927 -0.00009 -0.00202 0.00023 -0.00110 2.10818 A6 2.06776 0.00009 0.00069 0.00025 0.00058 2.06835 A7 2.06777 0.00009 0.00069 0.00023 0.00057 2.06834 A8 2.10926 -0.00009 -0.00204 0.00024 -0.00110 2.10816 A9 2.10602 0.00000 0.00134 -0.00050 0.00050 2.10652 A10 2.10662 0.00004 0.00161 0.00000 0.00096 2.10758 A11 2.10941 -0.00003 -0.00486 -0.00038 -0.00396 2.10545 A12 2.06546 -0.00002 0.00303 0.00034 0.00274 2.06820 A13 1.96453 -0.00004 -0.00796 -0.00001 -0.00561 1.95892 A14 1.93029 -0.00002 0.00269 -0.00009 0.00200 1.93229 A15 1.88854 0.00019 0.00347 -0.00077 0.00197 1.89051 A16 1.91784 -0.00025 0.00010 0.00109 0.00030 1.91814 A17 1.91168 0.00017 0.00064 0.00004 0.00030 1.91198 A18 1.84696 -0.00005 0.00145 -0.00031 0.00149 1.84844 A19 1.96462 -0.00005 -0.00795 -0.00004 -0.00563 1.95899 A20 1.93022 0.00000 0.00263 0.00005 0.00207 1.93228 A21 1.88860 0.00019 0.00352 -0.00089 0.00191 1.89052 A22 1.91794 -0.00025 0.00019 0.00096 0.00027 1.91821 A23 1.91145 0.00018 0.00051 0.00023 0.00035 1.91180 A24 1.84699 -0.00006 0.00150 -0.00037 0.00148 1.84847 D1 0.01468 0.00002 0.00143 -0.00055 0.00097 0.01565 D2 -3.10889 0.00012 0.00162 0.00092 0.00280 -3.10609 D3 3.09254 -0.00013 -0.00232 -0.00103 -0.00347 3.08907 D4 -0.03104 -0.00004 -0.00213 0.00044 -0.00164 -0.03268 D5 -2.72586 0.00025 0.01946 -0.00037 0.01938 -2.70647 D6 -0.57320 -0.00011 0.01593 0.00098 0.01721 -0.55599 D7 1.44235 -0.00007 0.02130 0.00011 0.02122 1.46357 D8 0.47800 0.00040 0.02318 0.00011 0.02378 0.50179 D9 2.63066 0.00004 0.01965 0.00146 0.02161 2.65227 D10 -1.63698 0.00008 0.02501 0.00059 0.02562 -1.61136 D11 2.94013 -0.00003 -0.00940 0.00072 -0.00879 2.93134 D12 -0.21904 -0.00012 -0.00945 -0.00085 -0.01057 -0.22961 D13 -0.18383 0.00007 -0.00923 0.00216 -0.00700 -0.19083 D14 2.94018 -0.00002 -0.00927 0.00059 -0.00878 2.93140 D15 -3.10898 0.00011 0.00148 0.00103 0.00276 -3.10622 D16 -0.03101 -0.00004 -0.00219 0.00042 -0.00174 -0.03275 D17 0.01465 0.00002 0.00142 -0.00057 0.00094 0.01559 D18 3.09262 -0.00014 -0.00225 -0.00118 -0.00356 3.08906 D19 0.47800 0.00040 0.02326 0.00012 0.02388 0.50188 D20 2.63080 0.00004 0.01981 0.00138 0.02170 2.65250 D21 -1.63680 0.00007 0.02523 0.00046 0.02570 -1.61109 D22 -2.72575 0.00025 0.01962 -0.00048 0.01942 -2.70632 D23 -0.57295 -0.00011 0.01617 0.00078 0.01725 -0.55570 D24 1.44264 -0.00008 0.02159 -0.00014 0.02125 1.46389 D25 -0.66961 -0.00056 -0.03316 -0.00056 -0.03385 -0.70346 D26 -2.82923 -0.00033 -0.03122 -0.00132 -0.03273 -2.86196 D27 1.43209 -0.00023 -0.03348 -0.00156 -0.03486 1.39723 D28 -2.82919 -0.00033 -0.03125 -0.00125 -0.03267 -2.86186 D29 1.29437 -0.00010 -0.02931 -0.00200 -0.03155 1.26281 D30 -0.72749 0.00000 -0.03156 -0.00224 -0.03369 -0.76118 D31 1.43211 -0.00022 -0.03348 -0.00151 -0.03481 1.39729 D32 -0.72752 0.00000 -0.03154 -0.00227 -0.03369 -0.76121 D33 -2.74938 0.00011 -0.03380 -0.00251 -0.03583 -2.78521 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.052671 0.001800 NO RMS Displacement 0.015701 0.001200 NO Predicted change in Energy=-5.917114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032737 1.426184 0.112191 2 1 0 -0.132349 2.498692 0.265258 3 6 0 1.175402 0.839934 0.125241 4 1 0 2.074697 1.425291 0.303589 5 6 0 1.314677 -0.599027 -0.125048 6 1 0 2.309554 -1.001063 -0.303286 7 6 0 0.241355 -1.406040 -0.112198 8 1 0 0.349213 -2.477731 -0.265377 9 6 0 -1.275334 0.623749 -0.202706 10 6 0 -1.132054 -0.856715 0.202559 11 1 0 -2.153769 1.061267 0.286350 12 1 0 -1.467188 0.692790 -1.287180 13 1 0 -1.910272 -1.454619 -0.286446 14 1 0 -1.307151 -0.961074 1.287052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087945 0.000000 3 C 1.342929 2.116907 0.000000 4 H 2.116107 2.454528 1.087741 0.000000 5 C 2.444032 3.441234 1.467192 2.204365 0.000000 6 H 3.398599 4.305162 2.204361 2.512101 1.087741 7 C 2.854290 3.940692 2.444017 3.398596 1.342928 8 H 3.940685 5.027749 3.441232 4.305183 2.116918 9 C 1.512319 2.245175 2.482014 3.481596 2.865200 10 C 2.535407 3.501727 2.865126 3.937132 2.481979 11 H 2.159230 2.480478 3.340408 4.244141 3.867292 12 H 2.133954 2.730044 2.999978 3.951209 3.279957 13 H 3.461658 4.369674 3.867279 4.951969 3.340417 14 H 2.950158 3.793969 3.279711 4.254272 2.999848 6 7 8 9 10 6 H 0.000000 7 C 2.116121 0.000000 8 H 2.454571 1.087943 0.000000 9 C 3.937201 2.535465 3.501751 0.000000 10 C 3.481577 1.512310 2.245175 1.541604 0.000000 11 H 4.951982 3.461656 4.369649 1.096470 2.174759 12 H 4.254523 2.950388 3.794153 1.103476 2.175454 13 H 4.244164 2.159218 2.480419 2.174804 1.096467 14 H 3.951117 2.133956 2.730170 2.175328 1.103482 11 12 13 14 11 H 0.000000 12 H 1.755895 0.000000 13 H 2.591731 2.410219 0.000000 14 H 2.409985 3.063910 1.755915 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 -0.114722 1.425874 -0.062330 2 1 0 -0.117942 2.507689 -0.177615 3 6 0 -1.261388 0.727867 -0.099786 4 1 0 -2.212455 1.230648 -0.260607 5 6 0 -1.262669 -0.725691 0.099766 6 1 0 -2.214622 -1.226787 0.260603 7 6 0 -0.117218 -1.425690 0.062361 8 1 0 -0.122285 -2.507483 0.177759 9 6 0 1.198805 0.735109 0.228529 10 6 0 1.197476 -0.737180 -0.228530 11 1 0 2.031451 1.271271 -0.242084 12 1 0 1.383231 0.784149 1.315378 13 1 0 2.029228 -1.274863 0.241921 14 1 0 1.381697 -0.786351 -1.315415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0492283 5.0335479 2.6639699 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 218.4175921535 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= 1.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001070 -0.000001 -0.000030 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418887813 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000227672 -0.000044027 0.000382326 2 1 -0.000013174 0.000000769 0.000007782 3 6 0.000079683 -0.000068382 -0.000010642 4 1 -0.000001379 0.000021626 -0.000022387 5 6 0.000065805 0.000083584 0.000010223 6 1 0.000002457 -0.000022416 0.000022004 7 6 -0.000229158 0.000005407 -0.000385303 8 1 -0.000012138 -0.000004258 -0.000005461 9 6 0.000313929 -0.000329590 -0.000444063 10 6 0.000234581 0.000385642 0.000450440 11 1 -0.000059397 -0.000117614 -0.000116416 12 1 -0.000036101 0.000001028 -0.000048811 13 1 -0.000083578 0.000106247 0.000115739 14 1 -0.000033858 -0.000018016 0.000044570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450440 RMS 0.000176382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375443 RMS 0.000088308 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 DE= -6.94D-05 DEPred=-5.92D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.4000D+00 3.8435D-01 Trust test= 1.17D+00 RLast= 1.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00207 0.01050 0.01305 0.01463 0.01918 Eigenvalues --- 0.01999 0.02324 0.03714 0.04356 0.05393 Eigenvalues --- 0.05919 0.09277 0.09435 0.09975 0.12044 Eigenvalues --- 0.15873 0.15961 0.15994 0.15998 0.20605 Eigenvalues --- 0.20752 0.21999 0.25762 0.27972 0.28281 Eigenvalues --- 0.28529 0.28896 0.29589 0.33419 0.34622 Eigenvalues --- 0.34626 0.34666 0.34682 0.35487 0.54200 Eigenvalues --- 0.56609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.75128851D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18045 -0.25325 0.11934 -0.15608 0.10955 Iteration 1 RMS(Cart)= 0.01204921 RMS(Int)= 0.00017572 Iteration 2 RMS(Cart)= 0.00008910 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05592 0.00000 -0.00011 0.00003 -0.00008 2.05584 R2 2.53777 0.00006 0.00047 0.00015 0.00055 2.53832 R3 2.85787 -0.00009 0.00016 -0.00020 0.00000 2.85787 R4 2.05553 0.00001 0.00004 0.00000 0.00004 2.05557 R5 2.77259 -0.00006 0.00030 -0.00010 0.00008 2.77267 R6 2.05553 0.00001 0.00004 0.00000 0.00004 2.05557 R7 2.53777 0.00006 0.00047 0.00015 0.00055 2.53832 R8 2.05591 0.00000 -0.00011 0.00003 -0.00008 2.05584 R9 2.85785 -0.00009 0.00017 -0.00020 0.00001 2.85786 R10 2.91321 -0.00038 -0.00282 -0.00002 -0.00269 2.91052 R11 2.07203 -0.00005 -0.00022 0.00008 -0.00014 2.07189 R12 2.08527 0.00005 0.00021 -0.00006 0.00015 2.08542 R13 2.07202 -0.00005 -0.00023 0.00009 -0.00014 2.07188 R14 2.08528 0.00005 0.00021 -0.00007 0.00014 2.08542 A1 2.10756 0.00001 0.00083 0.00006 0.00071 2.10827 A2 2.06819 -0.00001 0.00235 -0.00001 0.00217 2.07036 A3 2.10549 -0.00001 -0.00329 -0.00004 -0.00298 2.10251 A4 2.10650 0.00002 0.00075 -0.00015 0.00050 2.10700 A5 2.10818 -0.00007 -0.00111 -0.00003 -0.00094 2.10724 A6 2.06835 0.00005 0.00036 0.00017 0.00043 2.06877 A7 2.06834 0.00005 0.00036 0.00016 0.00043 2.06877 A8 2.10816 -0.00006 -0.00112 -0.00001 -0.00093 2.10723 A9 2.10652 0.00001 0.00076 -0.00016 0.00050 2.10702 A10 2.10758 0.00001 0.00084 0.00005 0.00071 2.10829 A11 2.10545 0.00000 -0.00331 -0.00001 -0.00297 2.10248 A12 2.06820 -0.00001 0.00236 -0.00002 0.00217 2.07037 A13 1.95892 -0.00001 -0.00501 0.00007 -0.00430 1.95462 A14 1.93229 0.00001 0.00187 0.00026 0.00198 1.93426 A15 1.89051 0.00010 0.00184 -0.00022 0.00140 1.89191 A16 1.91814 -0.00013 0.00029 0.00045 0.00050 1.91865 A17 1.91198 0.00007 -0.00007 -0.00001 -0.00018 1.91180 A18 1.84844 -0.00003 0.00141 -0.00060 0.00091 1.84935 A19 1.95899 -0.00002 -0.00500 0.00002 -0.00433 1.95467 A20 1.93228 0.00002 0.00184 0.00030 0.00199 1.93427 A21 1.89052 0.00010 0.00186 -0.00026 0.00139 1.89190 A22 1.91821 -0.00013 0.00034 0.00038 0.00048 1.91869 A23 1.91180 0.00008 -0.00016 0.00013 -0.00013 1.91168 A24 1.84847 -0.00004 0.00144 -0.00063 0.00090 1.84936 D1 0.01565 0.00001 0.00076 -0.00047 0.00032 0.01597 D2 -3.10609 0.00005 0.00089 -0.00020 0.00078 -3.10532 D3 3.08907 -0.00005 -0.00108 -0.00018 -0.00130 3.08777 D4 -0.03268 -0.00001 -0.00095 0.00009 -0.00084 -0.03352 D5 -2.70647 0.00013 0.01534 0.00025 0.01568 -2.69079 D6 -0.55599 -0.00004 0.01353 0.00108 0.01469 -0.54130 D7 1.46357 -0.00001 0.01735 0.00038 0.01769 1.48126 D8 0.50179 0.00019 0.01720 -0.00003 0.01731 0.51910 D9 2.65227 0.00002 0.01538 0.00080 0.01632 2.66859 D10 -1.61136 0.00005 0.01921 0.00009 0.01932 -1.59204 D11 2.93134 -0.00002 -0.00795 0.00021 -0.00777 2.92357 D12 -0.22961 -0.00005 -0.00799 -0.00015 -0.00822 -0.23783 D13 -0.19083 0.00002 -0.00783 0.00048 -0.00733 -0.19816 D14 2.93140 -0.00001 -0.00787 0.00012 -0.00777 2.92363 D15 -3.10622 0.00005 0.00079 -0.00008 0.00078 -3.10544 D16 -0.03275 -0.00001 -0.00102 0.00016 -0.00084 -0.03359 D17 0.01559 0.00001 0.00074 -0.00045 0.00032 0.01592 D18 3.08906 -0.00005 -0.00107 -0.00021 -0.00130 3.08776 D19 0.50188 0.00019 0.01727 -0.00011 0.01731 0.51919 D20 2.65250 0.00002 0.01552 0.00063 0.01628 2.66878 D21 -1.61109 0.00004 0.01937 -0.00012 0.01927 -1.59183 D22 -2.70632 0.00013 0.01545 0.00013 0.01567 -2.69066 D23 -0.55570 -0.00004 0.01370 0.00086 0.01464 -0.54106 D24 1.46389 -0.00002 0.01755 0.00012 0.01762 1.48151 D25 -0.70346 -0.00026 -0.02476 0.00000 -0.02480 -0.72825 D26 -2.86196 -0.00018 -0.02392 -0.00069 -0.02466 -2.88662 D27 1.39723 -0.00010 -0.02578 -0.00022 -0.02594 1.37129 D28 -2.86186 -0.00018 -0.02391 -0.00072 -0.02467 -2.88654 D29 1.26281 -0.00009 -0.02307 -0.00141 -0.02454 1.23828 D30 -0.76118 -0.00001 -0.02492 -0.00093 -0.02582 -0.78700 D31 1.39729 -0.00010 -0.02576 -0.00024 -0.02595 1.37134 D32 -0.76121 -0.00001 -0.02492 -0.00093 -0.02581 -0.78702 D33 -2.78521 0.00007 -0.02678 -0.00046 -0.02710 -2.81230 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.040708 0.001800 NO RMS Displacement 0.012072 0.001200 NO Predicted change in Energy=-2.380358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035007 1.425089 0.117474 2 1 0 -0.136083 2.496423 0.277350 3 6 0 1.173465 0.838854 0.130414 4 1 0 2.072363 1.422668 0.315791 5 6 0 1.312565 -0.598329 -0.130226 6 1 0 2.306756 -0.998931 -0.315494 7 6 0 0.238912 -1.405391 -0.117481 8 1 0 0.345114 -2.476211 -0.277462 9 6 0 -1.273670 0.621325 -0.209310 10 6 0 -1.130898 -0.854018 0.209177 11 1 0 -2.159471 1.060250 0.264808 12 1 0 -1.450688 0.680963 -1.296942 13 1 0 -1.916081 -1.454687 -0.264914 14 1 0 -1.293234 -0.946365 1.296815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087903 0.000000 3 C 1.343221 2.117555 0.000000 4 H 2.116683 2.455944 1.087760 0.000000 5 C 2.443670 3.441248 1.467235 2.204689 0.000000 6 H 3.398115 4.305394 2.204685 2.513484 1.087760 7 C 2.853392 3.939627 2.443660 3.398115 1.343220 8 H 3.939620 5.026575 3.441247 4.305415 2.117564 9 C 1.512319 2.246538 2.480161 3.480492 2.860493 10 C 2.530556 3.495677 2.860438 3.931355 2.480137 11 H 2.160593 2.481300 3.342983 4.247631 3.868070 12 H 2.135052 2.739065 2.991396 3.944987 3.260886 13 H 3.460891 4.367347 3.868063 4.952180 3.342999 14 H 2.932196 3.772413 3.260690 4.231072 2.991281 6 7 8 9 10 6 H 0.000000 7 C 2.116694 0.000000 8 H 2.455981 1.087901 0.000000 9 C 3.931406 2.530596 3.495688 0.000000 10 C 3.480480 1.512315 2.246539 1.540180 0.000000 11 H 4.952187 3.460891 4.367328 1.096396 2.173817 12 H 4.231272 2.932362 3.772531 1.103556 2.174127 13 H 4.247661 2.160593 2.481264 2.173847 1.096394 14 H 3.944899 2.135043 2.739153 2.174039 1.103556 11 12 13 14 11 H 0.000000 12 H 1.756501 0.000000 13 H 2.581618 2.417163 0.000000 14 H 2.417004 3.066034 1.756510 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 -0.113378 1.425333 -0.063813 2 1 0 -0.115288 2.506682 -0.183036 3 6 0 -1.260209 0.727133 -0.103040 4 1 0 -2.210854 1.228884 -0.269595 5 6 0 -1.261137 -0.725560 0.103020 6 1 0 -2.212426 -1.226087 0.269587 7 6 0 -0.115185 -1.425202 0.063845 8 1 0 -0.118428 -2.506534 0.183174 9 6 0 1.196525 0.731959 0.237012 10 6 0 1.195566 -0.733458 -0.237018 11 1 0 2.036242 1.271124 -0.217149 12 1 0 1.367066 0.767234 1.326740 13 1 0 2.034642 -1.273725 0.217009 14 1 0 1.365951 -0.768818 -1.326768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0531947 5.0390784 2.6713048 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 218.5215562219 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000855 0.000001 -0.000120 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418910268 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000071349 -0.000017888 0.000099659 2 1 -0.000001750 -0.000000332 0.000000097 3 6 0.000025435 -0.000034329 0.000003527 4 1 -0.000006838 0.000010825 -0.000008887 5 6 0.000018310 0.000039604 -0.000004012 6 1 -0.000004918 -0.000012878 0.000008422 7 6 -0.000072340 0.000007802 -0.000102250 8 1 -0.000000946 -0.000000832 0.000002091 9 6 0.000106038 -0.000096395 -0.000089667 10 6 0.000080406 0.000116748 0.000092841 11 1 -0.000010837 -0.000027921 -0.000038335 12 1 -0.000022125 0.000001702 -0.000035497 13 1 -0.000017639 0.000026188 0.000037117 14 1 -0.000021448 -0.000012291 0.000034893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116748 RMS 0.000049032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106767 RMS 0.000025968 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.25D-05 DEPred=-2.38D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 2.4000D+00 2.9402D-01 Trust test= 9.43D-01 RLast= 9.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00236 0.01051 0.01303 0.01464 0.01907 Eigenvalues --- 0.01997 0.02324 0.03736 0.04262 0.05402 Eigenvalues --- 0.05941 0.09234 0.09426 0.09890 0.12004 Eigenvalues --- 0.15869 0.15957 0.15961 0.15998 0.20518 Eigenvalues --- 0.20682 0.21999 0.25749 0.27971 0.28244 Eigenvalues --- 0.28517 0.28888 0.29124 0.33058 0.34426 Eigenvalues --- 0.34623 0.34626 0.34666 0.34684 0.54175 Eigenvalues --- 0.56508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.64804986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35961 -0.30945 -0.04855 -0.00538 0.00377 Iteration 1 RMS(Cart)= 0.00447167 RMS(Int)= 0.00001901 Iteration 2 RMS(Cart)= 0.00001221 RMS(Int)= 0.00001640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05584 0.00000 -0.00003 0.00000 -0.00003 2.05581 R2 2.53832 0.00001 0.00018 0.00001 0.00020 2.53852 R3 2.85787 -0.00004 -0.00004 -0.00002 -0.00007 2.85780 R4 2.05557 0.00000 0.00002 -0.00002 0.00000 2.05557 R5 2.77267 -0.00003 0.00002 -0.00004 -0.00001 2.77266 R6 2.05557 0.00000 0.00002 -0.00001 0.00000 2.05557 R7 2.53832 0.00001 0.00018 0.00001 0.00020 2.53852 R8 2.05584 0.00000 -0.00003 0.00000 -0.00003 2.05581 R9 2.85786 -0.00004 -0.00004 -0.00002 -0.00006 2.85780 R10 2.91052 -0.00011 -0.00103 -0.00002 -0.00106 2.90946 R11 2.07189 -0.00002 -0.00005 -0.00002 -0.00007 2.07182 R12 2.08542 0.00004 0.00014 0.00003 0.00017 2.08559 R13 2.07188 -0.00002 -0.00005 -0.00001 -0.00007 2.07182 R14 2.08542 0.00004 0.00014 0.00003 0.00017 2.08559 A1 2.10827 0.00000 0.00027 -0.00003 0.00026 2.10853 A2 2.07036 0.00000 0.00077 0.00004 0.00083 2.07118 A3 2.10251 0.00000 -0.00109 0.00000 -0.00112 2.10138 A4 2.10700 0.00000 0.00016 -0.00004 0.00013 2.10713 A5 2.10724 -0.00002 -0.00034 -0.00002 -0.00038 2.10686 A6 2.06877 0.00002 0.00018 0.00006 0.00024 2.06902 A7 2.06877 0.00002 0.00017 0.00006 0.00024 2.06901 A8 2.10723 -0.00002 -0.00034 -0.00001 -0.00037 2.10685 A9 2.10702 0.00000 0.00016 -0.00005 0.00012 2.10714 A10 2.10829 0.00000 0.00027 -0.00004 0.00025 2.10854 A11 2.10248 0.00000 -0.00109 0.00001 -0.00111 2.10137 A12 2.07037 0.00000 0.00077 0.00003 0.00082 2.07119 A13 1.95462 0.00000 -0.00157 0.00000 -0.00163 1.95298 A14 1.93426 0.00000 0.00073 -0.00004 0.00070 1.93497 A15 1.89191 0.00003 0.00053 0.00005 0.00060 1.89251 A16 1.91865 -0.00003 0.00018 0.00005 0.00025 1.91890 A17 1.91180 0.00002 -0.00005 0.00000 -0.00004 1.91175 A18 1.84935 -0.00001 0.00030 -0.00007 0.00022 1.84957 A19 1.95467 -0.00001 -0.00158 -0.00002 -0.00167 1.95300 A20 1.93427 0.00000 0.00074 -0.00006 0.00070 1.93497 A21 1.89190 0.00003 0.00052 0.00006 0.00060 1.89251 A22 1.91869 -0.00003 0.00016 0.00003 0.00022 1.91891 A23 1.91168 0.00002 -0.00002 0.00005 0.00004 1.91172 A24 1.84936 -0.00002 0.00029 -0.00007 0.00021 1.84957 D1 0.01597 0.00000 0.00013 -0.00009 0.00005 0.01602 D2 -3.10532 0.00002 0.00039 -0.00003 0.00035 -3.10497 D3 3.08777 -0.00001 -0.00065 0.00009 -0.00055 3.08722 D4 -0.03352 0.00000 -0.00039 0.00015 -0.00024 -0.03376 D5 -2.69079 0.00004 0.00568 0.00015 0.00582 -2.68497 D6 -0.54130 -0.00001 0.00531 0.00019 0.00549 -0.53580 D7 1.48126 -0.00001 0.00638 0.00012 0.00650 1.48776 D8 0.51910 0.00005 0.00646 -0.00002 0.00643 0.52553 D9 2.66859 0.00001 0.00609 0.00002 0.00609 2.67469 D10 -1.59204 0.00001 0.00716 -0.00006 0.00710 -1.58494 D11 2.92357 -0.00001 -0.00269 -0.00015 -0.00283 2.92074 D12 -0.23783 -0.00002 -0.00294 -0.00023 -0.00317 -0.24100 D13 -0.19816 0.00001 -0.00243 -0.00010 -0.00253 -0.20069 D14 2.92363 0.00000 -0.00269 -0.00018 -0.00287 2.92076 D15 -3.10544 0.00001 0.00040 0.00003 0.00042 -3.10502 D16 -0.03359 0.00000 -0.00039 0.00019 -0.00021 -0.03380 D17 0.01592 0.00000 0.00014 -0.00006 0.00008 0.01599 D18 3.08776 -0.00001 -0.00066 0.00010 -0.00055 3.08721 D19 0.51919 0.00005 0.00646 -0.00007 0.00638 0.52557 D20 2.66878 0.00001 0.00607 -0.00008 0.00598 2.67476 D21 -1.59183 0.00001 0.00713 -0.00016 0.00697 -1.58485 D22 -2.69066 0.00004 0.00567 0.00009 0.00574 -2.68491 D23 -0.54106 -0.00001 0.00528 0.00008 0.00535 -0.53572 D24 1.48151 -0.00001 0.00634 0.00000 0.00634 1.48785 D25 -0.72825 -0.00007 -0.00921 -0.00002 -0.00922 -0.73747 D26 -2.88662 -0.00005 -0.00916 0.00004 -0.00911 -2.89573 D27 1.37129 -0.00003 -0.00959 0.00008 -0.00951 1.36177 D28 -2.88654 -0.00005 -0.00916 0.00000 -0.00916 -2.89570 D29 1.23828 -0.00002 -0.00911 0.00006 -0.00905 1.22923 D30 -0.78700 0.00000 -0.00954 0.00010 -0.00945 -0.79645 D31 1.37134 -0.00002 -0.00959 0.00005 -0.00954 1.36180 D32 -0.78702 0.00000 -0.00954 0.00011 -0.00943 -0.79646 D33 -2.81230 0.00002 -0.00997 0.00015 -0.00984 -2.82214 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.015222 0.001800 NO RMS Displacement 0.004475 0.001200 NO Predicted change in Energy=-1.660976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035862 1.424645 0.119451 2 1 0 -0.137500 2.495529 0.281856 3 6 0 1.172740 0.838432 0.132360 4 1 0 2.071446 1.421726 0.320292 5 6 0 1.311761 -0.598034 -0.132206 6 1 0 2.305656 -0.998178 -0.320037 7 6 0 0.237979 -1.405103 -0.119444 8 1 0 0.343561 -2.475598 -0.281893 9 6 0 -1.272992 0.620398 -0.211755 10 6 0 -1.130428 -0.852978 0.211644 11 1 0 -2.161459 1.059863 0.256753 12 1 0 -1.444594 0.676556 -1.300529 13 1 0 -1.918117 -1.454655 -0.256902 14 1 0 -1.288150 -0.940964 1.300411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087886 0.000000 3 C 1.343329 2.117793 0.000000 4 H 2.116860 2.456414 1.087761 0.000000 5 C 2.443492 3.441211 1.467228 2.204838 0.000000 6 H 3.397930 4.305493 2.204835 2.514122 1.087761 7 C 2.852988 3.939157 2.443489 3.397931 1.343328 8 H 3.939154 5.026065 3.441212 4.305502 2.117796 9 C 1.512283 2.247023 2.479427 3.480010 2.858645 10 C 2.528664 3.493327 2.858625 3.929133 2.479418 11 H 2.161037 2.481568 3.343858 4.248820 3.868226 12 H 2.135534 2.742463 2.988279 3.942699 3.253775 13 H 3.460476 4.366327 3.868226 4.952104 3.343869 14 H 2.925577 3.764430 3.253702 4.222538 2.988231 6 7 8 9 10 6 H 0.000000 7 C 2.116864 0.000000 8 H 2.456429 1.087886 0.000000 9 C 3.929151 2.528677 3.493329 0.000000 10 C 3.480006 1.512283 2.247024 1.539619 0.000000 11 H 4.952104 3.460475 4.366320 1.096360 2.173481 12 H 4.222614 2.925631 3.764464 1.103644 2.173670 13 H 4.248837 2.161041 2.481559 2.173492 1.096359 14 H 3.942660 2.135529 2.742493 2.173644 1.103645 11 12 13 14 11 H 0.000000 12 H 1.756687 0.000000 13 H 2.577956 2.419802 0.000000 14 H 2.419753 3.066878 1.756690 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 -0.113334 1.425062 -0.064358 2 1 0 -0.115098 2.506234 -0.185027 3 6 0 -1.260001 0.726425 -0.104273 4 1 0 -2.210616 1.227543 -0.272902 5 6 0 -1.260307 -0.725908 0.104264 6 1 0 -2.211134 -1.226621 0.272893 7 6 0 -0.113928 -1.425019 0.064375 8 1 0 -0.116129 -2.506185 0.185088 9 6 0 1.195380 0.731138 0.240171 10 6 0 1.195064 -0.731631 -0.240176 11 1 0 2.037476 1.271695 -0.207798 12 1 0 1.360839 0.761355 1.330924 13 1 0 2.036955 -1.272550 0.207741 14 1 0 1.360463 -0.761876 -1.330937 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548221 5.0412741 2.6741710 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 218.5630320676 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000323 0.000002 -0.000212 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911858 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000000955 0.000002022 -0.000013805 2 1 0.000001646 -0.000000261 -0.000001812 3 6 0.000005103 -0.000006294 -0.000003952 4 1 -0.000001619 0.000002111 0.000000396 5 6 0.000003795 0.000007567 0.000003829 6 1 -0.000001365 -0.000002829 -0.000000794 7 6 -0.000000469 -0.000000903 0.000013118 8 1 0.000001970 0.000000229 0.000002697 9 6 -0.000004164 0.000008290 0.000014613 10 6 -0.000003901 -0.000008565 -0.000013404 11 1 0.000000466 0.000005357 0.000000869 12 1 -0.000000576 -0.000002891 0.000002812 13 1 0.000001419 -0.000004794 -0.000001245 14 1 -0.000001350 0.000000959 -0.000003321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014613 RMS 0.000005402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008756 RMS 0.000002873 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.59D-06 DEPred=-1.66D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 2.4000D+00 1.0813D-01 Trust test= 9.57D-01 RLast= 3.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00253 0.01051 0.01301 0.01464 0.01900 Eigenvalues --- 0.01997 0.02324 0.03743 0.04240 0.05405 Eigenvalues --- 0.05924 0.09218 0.09417 0.09856 0.11986 Eigenvalues --- 0.15866 0.15914 0.15958 0.15998 0.20485 Eigenvalues --- 0.20653 0.21999 0.25672 0.27966 0.28097 Eigenvalues --- 0.28480 0.28793 0.28887 0.32657 0.34121 Eigenvalues --- 0.34623 0.34626 0.34666 0.34684 0.54166 Eigenvalues --- 0.56455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12067 -0.18760 0.04817 0.01907 -0.00030 Iteration 1 RMS(Cart)= 0.00060428 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53852 0.00000 -0.00002 0.00001 -0.00002 2.53851 R3 2.85780 0.00000 0.00000 0.00000 -0.00001 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77266 0.00000 -0.00001 -0.00001 -0.00002 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53852 0.00000 -0.00002 0.00001 -0.00002 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85780 0.00000 0.00000 0.00000 -0.00001 2.85779 R10 2.90946 0.00001 0.00012 0.00000 0.00012 2.90958 R11 2.07182 0.00000 0.00001 0.00000 0.00001 2.07183 R12 2.08559 0.00000 -0.00001 -0.00001 -0.00002 2.08557 R13 2.07182 0.00000 0.00001 0.00000 0.00001 2.07183 R14 2.08559 0.00000 -0.00001 -0.00001 -0.00002 2.08557 A1 2.10853 0.00000 -0.00004 -0.00001 -0.00005 2.10848 A2 2.07118 0.00000 -0.00010 0.00000 -0.00010 2.07108 A3 2.10138 0.00000 0.00015 0.00000 0.00016 2.10154 A4 2.10713 0.00000 -0.00003 -0.00001 -0.00004 2.10709 A5 2.10686 0.00000 0.00004 0.00000 0.00004 2.10690 A6 2.06902 0.00000 -0.00001 0.00002 0.00000 2.06902 A7 2.06901 0.00000 -0.00001 0.00002 0.00000 2.06902 A8 2.10685 0.00000 0.00004 0.00000 0.00004 2.10690 A9 2.10714 0.00000 -0.00003 -0.00002 -0.00005 2.10709 A10 2.10854 0.00000 -0.00004 -0.00001 -0.00005 2.10848 A11 2.10137 0.00000 0.00015 0.00001 0.00017 2.10154 A12 2.07119 0.00000 -0.00010 0.00000 -0.00011 2.07108 A13 1.95298 0.00000 0.00021 0.00000 0.00023 1.95321 A14 1.93497 0.00000 -0.00009 0.00000 -0.00010 1.93487 A15 1.89251 0.00000 -0.00006 0.00001 -0.00006 1.89245 A16 1.91890 0.00000 -0.00001 0.00000 -0.00001 1.91889 A17 1.91175 0.00000 0.00000 -0.00001 -0.00001 1.91174 A18 1.84957 0.00000 -0.00007 0.00000 -0.00006 1.84950 A19 1.95300 0.00000 0.00020 -0.00001 0.00022 1.95322 A20 1.93497 0.00000 -0.00009 -0.00001 -0.00010 1.93487 A21 1.89251 0.00000 -0.00006 0.00001 -0.00005 1.89245 A22 1.91891 0.00000 -0.00001 -0.00001 -0.00002 1.91889 A23 1.91172 0.00000 0.00001 0.00001 0.00001 1.91173 A24 1.84957 0.00000 -0.00007 0.00000 -0.00007 1.84950 D1 0.01602 0.00000 -0.00004 0.00003 -0.00001 0.01601 D2 -3.10497 0.00000 -0.00007 -0.00002 -0.00008 -3.10505 D3 3.08722 0.00000 0.00009 -0.00001 0.00008 3.08730 D4 -0.03376 0.00000 0.00006 -0.00005 0.00000 -0.03376 D5 -2.68497 0.00000 -0.00075 -0.00001 -0.00075 -2.68572 D6 -0.53580 0.00000 -0.00067 -0.00001 -0.00068 -0.53648 D7 1.48776 0.00000 -0.00084 0.00000 -0.00084 1.48691 D8 0.52553 -0.00001 -0.00087 0.00003 -0.00084 0.52469 D9 2.67469 0.00000 -0.00080 0.00003 -0.00077 2.67392 D10 -1.58494 0.00000 -0.00096 0.00003 -0.00093 -1.58587 D11 2.92074 0.00000 0.00036 0.00003 0.00039 2.92112 D12 -0.24100 0.00000 0.00039 0.00006 0.00045 -0.24055 D13 -0.20069 0.00000 0.00034 -0.00002 0.00032 -0.20038 D14 2.92076 0.00000 0.00036 0.00002 0.00037 2.92113 D15 -3.10502 0.00000 -0.00006 0.00000 -0.00005 -3.10507 D16 -0.03380 0.00000 0.00006 -0.00003 0.00003 -0.03377 D17 0.01599 0.00000 -0.00003 0.00004 0.00001 0.01600 D18 3.08721 0.00000 0.00009 0.00000 0.00009 3.08730 D19 0.52557 -0.00001 -0.00088 0.00001 -0.00087 0.52470 D20 2.67476 0.00000 -0.00081 -0.00001 -0.00082 2.67395 D21 -1.58485 0.00000 -0.00097 -0.00001 -0.00099 -1.58584 D22 -2.68491 0.00000 -0.00076 -0.00003 -0.00078 -2.68570 D23 -0.53572 0.00000 -0.00069 -0.00005 -0.00073 -0.53645 D24 1.48785 0.00000 -0.00085 -0.00005 -0.00090 1.48695 D25 -0.73747 0.00001 0.00124 0.00000 0.00124 -0.73623 D26 -2.89573 0.00001 0.00122 0.00002 0.00124 -2.89449 D27 1.36177 0.00000 0.00130 0.00002 0.00132 1.36310 D28 -2.89570 0.00001 0.00121 0.00000 0.00122 -2.89448 D29 1.22923 0.00000 0.00119 0.00002 0.00121 1.23044 D30 -0.79645 0.00000 0.00128 0.00002 0.00130 -0.79515 D31 1.36180 0.00000 0.00130 0.00001 0.00131 1.36311 D32 -0.79646 0.00000 0.00128 0.00002 0.00130 -0.79515 D33 -2.82214 0.00000 0.00136 0.00002 0.00139 -2.82075 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002047 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-2.147988D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035743 1.424697 0.119190 2 1 0 -0.137300 2.495636 0.281282 3 6 0 1.172853 0.838491 0.132082 4 1 0 2.071565 1.421884 0.319677 5 6 0 1.311878 -0.598064 -0.131943 6 1 0 2.305794 -0.998309 -0.319446 7 6 0 0.238103 -1.405126 -0.119171 8 1 0 0.343782 -2.475664 -0.281280 9 6 0 -1.273073 0.620518 -0.211420 10 6 0 -1.130491 -0.853112 0.211316 11 1 0 -2.161188 1.059931 0.257817 12 1 0 -1.445422 0.677127 -1.300044 13 1 0 -1.917836 -1.454660 -0.257985 14 1 0 -1.288880 -0.941711 1.299928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343319 2.117756 0.000000 4 H 2.116825 2.456319 1.087760 0.000000 5 C 2.443504 3.441199 1.467217 2.204829 0.000000 6 H 3.397963 4.305489 2.204828 2.514095 1.087760 7 C 2.853017 3.939193 2.443503 3.397964 1.343319 8 H 3.939192 5.026106 3.441199 4.305492 2.117757 9 C 1.512280 2.246954 2.479528 3.480065 2.858886 10 C 2.528908 3.493629 2.858879 3.929441 2.479525 11 H 2.160969 2.481517 3.343752 4.248651 3.868210 12 H 2.135481 2.742035 2.988710 3.943014 3.254731 13 H 3.460524 4.366458 3.868210 4.952122 3.343755 14 H 2.926496 3.765519 3.254706 4.223749 2.988693 6 7 8 9 10 6 H 0.000000 7 C 2.116827 0.000000 8 H 2.456324 1.087887 0.000000 9 C 3.929447 2.528912 3.493629 0.000000 10 C 3.480064 1.512280 2.246955 1.539682 0.000000 11 H 4.952122 3.460524 4.366456 1.096365 2.173530 12 H 4.223775 2.926516 3.765531 1.103636 2.173712 13 H 4.248657 2.160971 2.481513 2.173534 1.096365 14 H 3.943001 2.135479 2.742046 2.173702 1.103636 11 12 13 14 11 H 0.000000 12 H 1.756642 0.000000 13 H 2.578457 2.419416 0.000000 14 H 2.419398 3.066756 1.756643 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 -0.113612 1.425066 -0.064291 2 1 0 -0.115607 2.506258 -0.184793 3 6 0 -1.260179 0.726276 -0.104098 4 1 0 -2.210876 1.227326 -0.272459 5 6 0 -1.260285 -0.726096 0.104094 6 1 0 -2.211056 -1.227005 0.272457 7 6 0 -0.113819 -1.425051 0.064296 8 1 0 -0.115966 -2.506240 0.184815 9 6 0 1.195387 0.731472 0.239747 10 6 0 1.195277 -0.731644 -0.239748 11 1 0 2.037066 1.272023 -0.209025 12 1 0 1.361538 0.762386 1.330366 13 1 0 2.036885 -1.272321 0.209005 14 1 0 1.361407 -0.762567 -1.330370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546681 5.0409593 2.6737948 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 218.5578433485 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000001 -0.000068 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911871 A.U. after 7 cycles NFock= 7 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 -0.000003118 0.000000020 0.000000956 2 1 0.000000288 0.000000363 -0.000002299 3 6 0.000001404 -0.000001801 0.000000072 4 1 -0.000000538 0.000001016 -0.000001288 5 6 0.000001073 0.000002159 -0.000000142 6 1 -0.000000409 -0.000001271 0.000001213 7 6 -0.000003071 -0.000000053 -0.000001390 8 1 0.000000478 -0.000000441 0.000002666 9 6 0.000003086 -0.000002196 -0.000003962 10 6 0.000002317 0.000002913 0.000004381 11 1 -0.000000652 -0.000000440 -0.000002070 12 1 0.000000168 -0.000001183 -0.000001618 13 1 -0.000000837 0.000000363 0.000001860 14 1 -0.000000190 0.000000552 0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004381 RMS 0.000001770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002185 RMS 0.000000754 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 4 5 6 7 8 9 DE= -1.35D-08 DEPred=-2.15D-08 R= 6.28D-01 Trust test= 6.28D-01 RLast= 4.89D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00257 0.01049 0.01299 0.01464 0.01896 Eigenvalues --- 0.02000 0.02324 0.03740 0.04190 0.05405 Eigenvalues --- 0.05928 0.09219 0.09389 0.09847 0.11981 Eigenvalues --- 0.15777 0.15860 0.15958 0.15998 0.20482 Eigenvalues --- 0.20643 0.21998 0.25588 0.27926 0.27993 Eigenvalues --- 0.28449 0.28673 0.28887 0.32464 0.33992 Eigenvalues --- 0.34623 0.34626 0.34666 0.34685 0.54167 Eigenvalues --- 0.56428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95145 0.09069 -0.04829 0.00423 0.00192 Iteration 1 RMS(Cart)= 0.00011468 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53851 0.00000 0.00001 0.00000 0.00001 2.53851 R3 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77264 0.00000 0.00000 0.00000 0.00000 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53851 0.00000 0.00001 0.00000 0.00001 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R10 2.90958 0.00000 -0.00003 0.00000 -0.00002 2.90956 R11 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.08557 0.00000 0.00000 0.00000 0.00000 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.08557 0.00000 0.00000 0.00000 0.00000 2.08557 A1 2.10848 0.00000 0.00001 0.00000 0.00000 2.10848 A2 2.07108 0.00000 0.00002 0.00000 0.00002 2.07110 A3 2.10154 0.00000 -0.00003 0.00000 -0.00003 2.10151 A4 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A5 2.10690 0.00000 -0.00001 0.00000 -0.00001 2.10689 A6 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A7 2.06902 0.00000 0.00001 0.00001 0.00001 2.06903 A8 2.10690 0.00000 -0.00001 0.00000 -0.00001 2.10689 A9 2.10709 0.00000 0.00000 -0.00001 0.00000 2.10709 A10 2.10848 0.00000 0.00001 0.00000 0.00000 2.10848 A11 2.10154 0.00000 -0.00003 0.00000 -0.00003 2.10151 A12 2.07108 0.00000 0.00002 0.00000 0.00002 2.07111 A13 1.95321 0.00000 -0.00004 0.00000 -0.00004 1.95317 A14 1.93487 0.00000 0.00002 0.00000 0.00002 1.93489 A15 1.89245 0.00000 0.00002 0.00000 0.00001 1.89246 A16 1.91889 0.00000 0.00001 0.00000 0.00001 1.91889 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.84950 0.00000 0.00000 0.00000 0.00001 1.84951 A19 1.95322 0.00000 -0.00004 0.00000 -0.00004 1.95317 A20 1.93487 0.00000 0.00002 0.00000 0.00002 1.93489 A21 1.89245 0.00000 0.00002 0.00000 0.00001 1.89246 A22 1.91889 0.00000 0.00001 0.00000 0.00001 1.91890 A23 1.91173 0.00000 0.00000 0.00000 0.00000 1.91174 A24 1.84950 0.00000 0.00000 0.00000 0.00001 1.84951 D1 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D2 -3.10505 0.00000 0.00001 0.00000 0.00001 -3.10504 D3 3.08730 0.00000 -0.00001 0.00000 -0.00001 3.08729 D4 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D5 -2.68572 0.00000 0.00015 0.00000 0.00015 -2.68557 D6 -0.53648 0.00000 0.00014 0.00001 0.00015 -0.53634 D7 1.48691 0.00000 0.00017 0.00001 0.00017 1.48709 D8 0.52469 0.00000 0.00016 0.00000 0.00016 0.52485 D9 2.67392 0.00000 0.00015 0.00001 0.00016 2.67408 D10 -1.58587 0.00000 0.00018 0.00001 0.00018 -1.58568 D11 2.92112 0.00000 -0.00007 0.00000 -0.00008 2.92105 D12 -0.24055 0.00000 -0.00008 -0.00001 -0.00009 -0.24065 D13 -0.20038 0.00000 -0.00006 0.00000 -0.00006 -0.20044 D14 2.92113 0.00000 -0.00007 -0.00001 -0.00008 2.92105 D15 -3.10507 0.00000 0.00001 0.00001 0.00002 -3.10505 D16 -0.03377 0.00000 0.00000 0.00001 0.00001 -0.03376 D17 0.01600 0.00000 0.00000 0.00001 0.00001 0.01600 D18 3.08730 0.00000 -0.00001 0.00000 -0.00001 3.08729 D19 0.52470 0.00000 0.00016 0.00000 0.00015 0.52485 D20 2.67395 0.00000 0.00015 -0.00001 0.00014 2.67409 D21 -1.58584 0.00000 0.00017 -0.00001 0.00017 -1.58567 D22 -2.68570 0.00000 0.00015 -0.00001 0.00014 -2.68556 D23 -0.53645 0.00000 0.00014 -0.00001 0.00013 -0.53632 D24 1.48695 0.00000 0.00016 -0.00001 0.00015 1.48710 D25 -0.73623 0.00000 -0.00023 0.00000 -0.00023 -0.73646 D26 -2.89449 0.00000 -0.00023 0.00000 -0.00023 -2.89472 D27 1.36310 0.00000 -0.00024 0.00000 -0.00024 1.36286 D28 -2.89448 0.00000 -0.00023 -0.00001 -0.00024 -2.89472 D29 1.23044 0.00000 -0.00023 0.00000 -0.00023 1.23021 D30 -0.79515 0.00000 -0.00024 -0.00001 -0.00025 -0.79540 D31 1.36311 0.00000 -0.00024 -0.00001 -0.00025 1.36286 D32 -0.79515 0.00000 -0.00024 -0.00001 -0.00024 -0.79540 D33 -2.82075 0.00000 -0.00025 -0.00001 -0.00026 -2.82101 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.482534D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.1036 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(10,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.807 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6642 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.4093 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7274 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7165 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.546 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.5459 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7164 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7275 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8071 -DE/DX = 0.0 ! ! A11 A(5,7,10) 120.4091 -DE/DX = 0.0 ! ! A12 A(8,7,10) 118.6643 -DE/DX = 0.0 ! ! A13 A(1,9,10) 111.9107 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.8599 -DE/DX = 0.0 ! ! A15 A(1,9,12) 108.4296 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.944 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5348 -DE/DX = 0.0 ! ! A18 A(11,9,12) 105.9687 -DE/DX = 0.0 ! ! A19 A(7,10,9) 111.911 -DE/DX = 0.0 ! ! A20 A(7,10,13) 110.86 -DE/DX = 0.0 ! ! A21 A(7,10,14) 108.4295 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.9443 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.5341 -DE/DX = 0.0 ! ! A24 A(13,10,14) 105.9688 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.9172 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -177.9064 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 176.8893 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -1.9342 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -153.8803 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -30.7382 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) 85.1939 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 30.0623 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) 153.2043 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) -90.8636 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 167.3681 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -13.7826 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -11.4807 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 167.3687 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) -177.9075 -DE/DX = 0.0 ! ! D16 D(3,5,7,10) -1.9349 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.9166 -DE/DX = 0.0 ! ! D18 D(6,5,7,10) 176.8892 -DE/DX = 0.0 ! ! D19 D(5,7,10,9) 30.063 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) 153.2058 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) -90.8619 -DE/DX = 0.0 ! ! D22 D(8,7,10,9) -153.8791 -DE/DX = 0.0 ! ! D23 D(8,7,10,13) -30.7364 -DE/DX = 0.0 ! ! D24 D(8,7,10,14) 85.1959 -DE/DX = 0.0 ! ! D25 D(1,9,10,7) -42.1828 -DE/DX = 0.0 ! ! D26 D(1,9,10,13) -165.8421 -DE/DX = 0.0 ! ! D27 D(1,9,10,14) 78.0998 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) -165.8415 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 70.4992 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -45.5589 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) 78.1003 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) -45.559 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) -161.6171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035743 1.424697 0.119190 2 1 0 -0.137300 2.495636 0.281282 3 6 0 1.172853 0.838491 0.132082 4 1 0 2.071565 1.421884 0.319677 5 6 0 1.311878 -0.598064 -0.131943 6 1 0 2.305794 -0.998309 -0.319446 7 6 0 0.238103 -1.405126 -0.119171 8 1 0 0.343782 -2.475664 -0.281280 9 6 0 -1.273073 0.620518 -0.211420 10 6 0 -1.130491 -0.853112 0.211316 11 1 0 -2.161188 1.059931 0.257817 12 1 0 -1.445422 0.677127 -1.300044 13 1 0 -1.917836 -1.454660 -0.257985 14 1 0 -1.288880 -0.941711 1.299928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343319 2.117756 0.000000 4 H 2.116825 2.456319 1.087760 0.000000 5 C 2.443504 3.441199 1.467217 2.204829 0.000000 6 H 3.397963 4.305489 2.204828 2.514095 1.087760 7 C 2.853017 3.939193 2.443503 3.397964 1.343319 8 H 3.939192 5.026106 3.441199 4.305492 2.117757 9 C 1.512280 2.246954 2.479528 3.480065 2.858886 10 C 2.528908 3.493629 2.858879 3.929441 2.479525 11 H 2.160969 2.481517 3.343752 4.248651 3.868210 12 H 2.135481 2.742035 2.988710 3.943014 3.254731 13 H 3.460524 4.366458 3.868210 4.952122 3.343755 14 H 2.926496 3.765519 3.254706 4.223749 2.988693 6 7 8 9 10 6 H 0.000000 7 C 2.116827 0.000000 8 H 2.456324 1.087887 0.000000 9 C 3.929447 2.528912 3.493629 0.000000 10 C 3.480064 1.512280 2.246955 1.539682 0.000000 11 H 4.952122 3.460524 4.366456 1.096365 2.173530 12 H 4.223775 2.926516 3.765531 1.103636 2.173712 13 H 4.248657 2.160971 2.481513 2.173534 1.096365 14 H 3.943001 2.135479 2.742046 2.173702 1.103636 11 12 13 14 11 H 0.000000 12 H 1.756642 0.000000 13 H 2.578457 2.419416 0.000000 14 H 2.419398 3.066756 1.756643 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 -0.113612 1.425066 -0.064291 2 1 0 -0.115607 2.506258 -0.184793 3 6 0 -1.260179 0.726276 -0.104098 4 1 0 -2.210876 1.227326 -0.272459 5 6 0 -1.260285 -0.726096 0.104094 6 1 0 -2.211056 -1.227005 0.272457 7 6 0 -0.113819 -1.425051 0.064296 8 1 0 -0.115966 -2.506240 0.184815 9 6 0 1.195387 0.731472 0.239747 10 6 0 1.195277 -0.731644 -0.239748 11 1 0 2.037066 1.272023 -0.209025 12 1 0 1.361538 0.762386 1.330366 13 1 0 2.036885 -1.272321 0.209005 14 1 0 1.361407 -0.762567 -1.330370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546681 5.0409593 2.6737948 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73433 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48283 -0.43744 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08743 0.09760 0.13979 0.14120 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17388 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23455 0.25639 0.26984 0.34214 0.40894 Alpha virt. eigenvalues -- 0.48244 0.48783 0.53095 0.55215 0.58236 Alpha virt. eigenvalues -- 0.58618 0.60161 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64836 0.66196 0.72450 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83399 0.85025 0.85170 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94334 0.95276 0.96500 Alpha virt. eigenvalues -- 1.06340 1.06651 1.08622 1.16670 1.25070 Alpha virt. eigenvalues -- 1.34545 1.38587 1.41092 1.50858 1.51742 Alpha virt. eigenvalues -- 1.57911 1.59836 1.70384 1.72752 1.85286 Alpha virt. eigenvalues -- 1.86105 1.90199 1.93362 1.94354 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05497 2.18136 2.18776 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32798 2.38326 2.38955 2.52024 Alpha virt. eigenvalues -- 2.53032 2.55998 2.60916 2.67930 2.69183 Alpha virt. eigenvalues -- 2.74443 2.94600 3.17496 4.09918 4.16098 Alpha virt. eigenvalues -- 4.17205 4.37326 4.38663 4.60246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934207 0.361435 0.665134 -0.050022 -0.032210 0.005828 2 H 0.361435 0.600703 -0.035830 -0.008026 0.005069 -0.000167 3 C 0.665134 -0.035830 4.826534 0.361584 0.435954 -0.047884 4 H -0.050022 -0.008026 0.361584 0.614988 -0.047883 -0.005103 5 C -0.032210 0.005069 0.435954 -0.047883 4.826535 0.361584 6 H 0.005828 -0.000167 -0.047884 -0.005103 0.361584 0.614988 7 C -0.039836 0.000277 -0.032210 0.005828 0.665133 -0.050022 8 H 0.000277 0.000013 0.005069 -0.000167 -0.035830 -0.008026 9 C 0.371959 -0.051532 -0.035419 0.006481 -0.027374 -0.000093 10 C -0.028046 0.003778 -0.027374 -0.000093 -0.035419 0.006481 11 H -0.029606 -0.004159 0.003139 -0.000148 0.000777 0.000009 12 H -0.041259 0.002541 -0.007365 -0.000178 0.003806 0.000007 13 H 0.003797 -0.000140 0.000777 0.000009 0.003139 -0.000148 14 H 0.001468 0.000035 0.003806 0.000007 -0.007365 -0.000178 7 8 9 10 11 12 1 C -0.039836 0.000277 0.371959 -0.028046 -0.029606 -0.041259 2 H 0.000277 0.000013 -0.051532 0.003778 -0.004159 0.002541 3 C -0.032210 0.005069 -0.035419 -0.027374 0.003139 -0.007365 4 H 0.005828 -0.000167 0.006481 -0.000093 -0.000148 -0.000178 5 C 0.665133 -0.035830 -0.027374 -0.035419 0.000777 0.003806 6 H -0.050022 -0.008026 -0.000093 0.006481 0.000009 0.000007 7 C 4.934207 0.361435 -0.028046 0.371959 0.003797 0.001468 8 H 0.361435 0.600702 0.003777 -0.051532 -0.000140 0.000035 9 C -0.028046 0.003777 5.031064 0.372914 0.364910 0.359885 10 C 0.371959 -0.051532 0.372914 5.031062 -0.032905 -0.036887 11 H 0.003797 -0.000140 0.364910 -0.032905 0.599601 -0.037748 12 H 0.001468 0.000035 0.359885 -0.036887 -0.037748 0.606477 13 H -0.029606 -0.004159 -0.032904 0.364910 -0.000076 -0.006985 14 H -0.041260 0.002541 -0.036888 0.359886 -0.006986 0.006696 13 14 1 C 0.003797 0.001468 2 H -0.000140 0.000035 3 C 0.000777 0.003806 4 H 0.000009 0.000007 5 C 0.003139 -0.007365 6 H -0.000148 -0.000178 7 C -0.029606 -0.041260 8 H -0.004159 0.002541 9 C -0.032904 -0.036888 10 C 0.364910 0.359886 11 H -0.000076 -0.006986 12 H -0.006985 0.006696 13 H 0.599601 -0.037748 14 H -0.037748 0.606477 Mulliken charges: 1 1 C -0.123126 2 H 0.126005 3 C -0.115915 4 H 0.122725 5 C -0.115915 6 H 0.122726 7 C -0.123125 8 H 0.126006 9 C -0.298733 10 C -0.298734 11 H 0.139535 12 H 0.149508 13 H 0.139534 14 H 0.149509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002880 3 C 0.006810 5 C 0.006810 7 C 0.002880 9 C -0.009690 10 C -0.009691 Electronic spatial extent (au): = 508.2641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3777 Y= 0.0000 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2385 YY= -34.5691 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2193 ZZ= -2.7693 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8060 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0003 XXZ= 0.0001 XZZ= 2.6608 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.6665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9147 YYYY= -295.4659 ZZZZ= -60.8180 XXXY= -0.0002 XXXZ= -0.0007 YYYX= 0.0005 YYYZ= -4.1340 ZZZX= 0.0001 ZZZY= 1.8240 XXYY= -102.1074 XXZZ= -65.2246 YYZZ= -67.0436 XXYZ= -2.9990 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.185578433485D+02 E-N=-9.769051412817D+02 KE= 2.310702811476D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H8|SR2815|20-Feb -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.0357431403,1.4246967036,0.119189 5837|H,-0.1372998814,2.4956364399,0.2812816882|C,1.1728527076,0.838491 2974,0.1320820868|H,2.0715646127,1.4218840256,0.3196774553|C,1.3118782 167,-0.5980635691,-0.1319429116|H,2.3057938588,-0.9983088175,-0.319446 4878|C,0.238102859,-1.4051262099,-0.119171425|H,0.3437821208,-2.475664 1934,-0.2812802827|C,-1.2730727205,0.6205180836,-0.2114200575|C,-1.130 4908441,-0.8531122066,0.2113160086|H,-2.1611883182,1.059931226,0.25781 66482|H,-1.4454219107,0.6771266914,-1.3000444507|H,-1.9178359128,-1.45 46597201,-0.2579853641|H,-1.2888796476,-0.9417107509,1.2999275086||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.103e-009|RMSF=1 .770e-006|Dipole=-0.1479082,-0.0143105,-0.0000091|Quadrupole=1.1498124 ,0.8817105,-2.0315229,0.0261686,-0.0394591,0.4093789|PG=C01 [X(C6H8)]| |@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:47:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0357431403,1.4246967036,0.1191895837 H,0,-0.1372998814,2.4956364399,0.2812816882 C,0,1.1728527076,0.8384912974,0.1320820868 H,0,2.0715646127,1.4218840256,0.3196774553 C,0,1.3118782167,-0.5980635691,-0.1319429116 H,0,2.3057938588,-0.9983088175,-0.3194464878 C,0,0.238102859,-1.4051262099,-0.119171425 H,0,0.3437821208,-2.4756641934,-0.2812802827 C,0,-1.2730727205,0.6205180836,-0.2114200575 C,0,-1.1304908441,-0.8531122066,0.2113160086 H,0,-2.1611883182,1.059931226,0.2578166482 H,0,-1.4454219107,0.6771266914,-1.3000444507 H,0,-1.9178359128,-1.4546597201,-0.2579853641 H,0,-1.2888796476,-0.9417107509,1.2999275086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4672 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3433 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.807 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.6642 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 120.4093 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7274 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7165 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.546 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.5459 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.7164 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7275 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.8071 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 120.4091 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 118.6643 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 111.9107 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 110.8599 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 108.4296 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.944 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5348 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 105.9687 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 111.911 calculate D2E/DX2 analytically ! ! A20 A(7,10,13) 110.86 calculate D2E/DX2 analytically ! ! A21 A(7,10,14) 108.4295 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 109.9443 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.5341 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 105.9688 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.9172 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -177.9064 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 176.8893 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -1.9342 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -153.8803 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) -30.7382 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) 85.1939 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) 30.0623 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) 153.2043 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) -90.8636 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 167.3681 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -13.7826 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) -11.4807 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) 167.3687 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) -177.9075 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,10) -1.9349 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.9166 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,10) 176.8892 calculate D2E/DX2 analytically ! ! D19 D(5,7,10,9) 30.063 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,13) 153.2058 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,14) -90.8619 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,9) -153.8791 calculate D2E/DX2 analytically ! ! D23 D(8,7,10,13) -30.7364 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,14) 85.1959 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,7) -42.1828 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,13) -165.8421 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,14) 78.0998 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,7) -165.8415 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 70.4992 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -45.5589 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) 78.1003 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,13) -45.559 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,14) -161.6171 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035743 1.424697 0.119190 2 1 0 -0.137300 2.495636 0.281282 3 6 0 1.172853 0.838491 0.132082 4 1 0 2.071565 1.421884 0.319677 5 6 0 1.311878 -0.598064 -0.131943 6 1 0 2.305794 -0.998309 -0.319446 7 6 0 0.238103 -1.405126 -0.119171 8 1 0 0.343782 -2.475664 -0.281280 9 6 0 -1.273073 0.620518 -0.211420 10 6 0 -1.130491 -0.853112 0.211316 11 1 0 -2.161188 1.059931 0.257817 12 1 0 -1.445422 0.677127 -1.300044 13 1 0 -1.917836 -1.454660 -0.257985 14 1 0 -1.288880 -0.941711 1.299928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343319 2.117756 0.000000 4 H 2.116825 2.456319 1.087760 0.000000 5 C 2.443504 3.441199 1.467217 2.204829 0.000000 6 H 3.397963 4.305489 2.204828 2.514095 1.087760 7 C 2.853017 3.939193 2.443503 3.397964 1.343319 8 H 3.939192 5.026106 3.441199 4.305492 2.117757 9 C 1.512280 2.246954 2.479528 3.480065 2.858886 10 C 2.528908 3.493629 2.858879 3.929441 2.479525 11 H 2.160969 2.481517 3.343752 4.248651 3.868210 12 H 2.135481 2.742035 2.988710 3.943014 3.254731 13 H 3.460524 4.366458 3.868210 4.952122 3.343755 14 H 2.926496 3.765519 3.254706 4.223749 2.988693 6 7 8 9 10 6 H 0.000000 7 C 2.116827 0.000000 8 H 2.456324 1.087887 0.000000 9 C 3.929447 2.528912 3.493629 0.000000 10 C 3.480064 1.512280 2.246955 1.539682 0.000000 11 H 4.952122 3.460524 4.366456 1.096365 2.173530 12 H 4.223775 2.926516 3.765531 1.103636 2.173712 13 H 4.248657 2.160971 2.481513 2.173534 1.096365 14 H 3.943001 2.135479 2.742046 2.173702 1.103636 11 12 13 14 11 H 0.000000 12 H 1.756642 0.000000 13 H 2.578457 2.419416 0.000000 14 H 2.419398 3.066756 1.756643 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 -0.113612 1.425066 -0.064291 2 1 0 -0.115607 2.506258 -0.184793 3 6 0 -1.260179 0.726276 -0.104098 4 1 0 -2.210876 1.227326 -0.272459 5 6 0 -1.260285 -0.726096 0.104094 6 1 0 -2.211056 -1.227005 0.272457 7 6 0 -0.113819 -1.425051 0.064296 8 1 0 -0.115966 -2.506240 0.184815 9 6 0 1.195387 0.731472 0.239747 10 6 0 1.195277 -0.731644 -0.239748 11 1 0 2.037066 1.272023 -0.209025 12 1 0 1.361538 0.762386 1.330366 13 1 0 2.036885 -1.272321 0.209005 14 1 0 1.361407 -0.762567 -1.330370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546681 5.0409593 2.6737948 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 218.5578433485 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Cyclohexadiene_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911871 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 18 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= 4.31D-14 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.58D-15 Solved reduced A of dimension 231 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73433 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48283 -0.43744 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08743 0.09760 0.13979 0.14120 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17388 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23455 0.25639 0.26984 0.34214 0.40894 Alpha virt. eigenvalues -- 0.48244 0.48783 0.53095 0.55215 0.58236 Alpha virt. eigenvalues -- 0.58618 0.60161 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64836 0.66196 0.72450 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83399 0.85025 0.85170 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94334 0.95276 0.96500 Alpha virt. eigenvalues -- 1.06340 1.06651 1.08622 1.16670 1.25070 Alpha virt. eigenvalues -- 1.34545 1.38587 1.41092 1.50858 1.51742 Alpha virt. eigenvalues -- 1.57911 1.59836 1.70384 1.72752 1.85286 Alpha virt. eigenvalues -- 1.86105 1.90199 1.93362 1.94354 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05497 2.18136 2.18776 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32798 2.38326 2.38955 2.52024 Alpha virt. eigenvalues -- 2.53032 2.55998 2.60916 2.67930 2.69183 Alpha virt. eigenvalues -- 2.74443 2.94600 3.17496 4.09918 4.16098 Alpha virt. eigenvalues -- 4.17205 4.37326 4.38663 4.60246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934207 0.361435 0.665134 -0.050022 -0.032210 0.005828 2 H 0.361435 0.600702 -0.035830 -0.008026 0.005069 -0.000167 3 C 0.665134 -0.035830 4.826534 0.361584 0.435954 -0.047884 4 H -0.050022 -0.008026 0.361584 0.614988 -0.047883 -0.005103 5 C -0.032210 0.005069 0.435954 -0.047883 4.826535 0.361584 6 H 0.005828 -0.000167 -0.047884 -0.005103 0.361584 0.614988 7 C -0.039836 0.000277 -0.032210 0.005828 0.665133 -0.050022 8 H 0.000277 0.000013 0.005069 -0.000167 -0.035830 -0.008026 9 C 0.371959 -0.051532 -0.035419 0.006481 -0.027374 -0.000093 10 C -0.028046 0.003778 -0.027374 -0.000093 -0.035419 0.006481 11 H -0.029606 -0.004159 0.003139 -0.000148 0.000777 0.000009 12 H -0.041259 0.002541 -0.007365 -0.000178 0.003806 0.000007 13 H 0.003797 -0.000140 0.000777 0.000009 0.003139 -0.000148 14 H 0.001468 0.000035 0.003806 0.000007 -0.007365 -0.000178 7 8 9 10 11 12 1 C -0.039836 0.000277 0.371959 -0.028046 -0.029606 -0.041259 2 H 0.000277 0.000013 -0.051532 0.003778 -0.004159 0.002541 3 C -0.032210 0.005069 -0.035419 -0.027374 0.003139 -0.007365 4 H 0.005828 -0.000167 0.006481 -0.000093 -0.000148 -0.000178 5 C 0.665133 -0.035830 -0.027374 -0.035419 0.000777 0.003806 6 H -0.050022 -0.008026 -0.000093 0.006481 0.000009 0.000007 7 C 4.934207 0.361435 -0.028046 0.371959 0.003797 0.001468 8 H 0.361435 0.600702 0.003777 -0.051532 -0.000140 0.000035 9 C -0.028046 0.003777 5.031064 0.372914 0.364910 0.359885 10 C 0.371959 -0.051532 0.372914 5.031062 -0.032905 -0.036887 11 H 0.003797 -0.000140 0.364910 -0.032905 0.599601 -0.037748 12 H 0.001468 0.000035 0.359885 -0.036887 -0.037748 0.606477 13 H -0.029606 -0.004159 -0.032904 0.364910 -0.000076 -0.006985 14 H -0.041260 0.002541 -0.036888 0.359886 -0.006986 0.006696 13 14 1 C 0.003797 0.001468 2 H -0.000140 0.000035 3 C 0.000777 0.003806 4 H 0.000009 0.000007 5 C 0.003139 -0.007365 6 H -0.000148 -0.000178 7 C -0.029606 -0.041260 8 H -0.004159 0.002541 9 C -0.032904 -0.036888 10 C 0.364910 0.359886 11 H -0.000076 -0.006986 12 H -0.006985 0.006696 13 H 0.599601 -0.037748 14 H -0.037748 0.606477 Mulliken charges: 1 1 C -0.123126 2 H 0.126005 3 C -0.115915 4 H 0.122726 5 C -0.115915 6 H 0.122726 7 C -0.123125 8 H 0.126006 9 C -0.298733 10 C -0.298734 11 H 0.139535 12 H 0.149508 13 H 0.139534 14 H 0.149509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002880 3 C 0.006810 5 C 0.006810 7 C 0.002880 9 C -0.009690 10 C -0.009691 APT charges: 1 1 C -0.029394 2 H -0.002484 3 C 0.000939 4 H 0.001352 5 C 0.000940 6 H 0.001352 7 C -0.029395 8 H -0.002483 9 C 0.103911 10 C 0.103911 11 H -0.031002 12 H -0.043322 13 H -0.031002 14 H -0.043322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031878 3 C 0.002291 5 C 0.002292 7 C -0.031878 9 C 0.029587 10 C 0.029587 Electronic spatial extent (au): = 508.2641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3777 Y= 0.0000 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2385 YY= -34.5691 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2193 ZZ= -2.7693 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8060 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0003 XXZ= 0.0001 XZZ= 2.6608 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.6665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9147 YYYY= -295.4659 ZZZZ= -60.8180 XXXY= -0.0002 XXXZ= -0.0007 YYYX= 0.0005 YYYZ= -4.1340 ZZZX= 0.0001 ZZZY= 1.8240 XXYY= -102.1074 XXZZ= -65.2246 YYZZ= -67.0436 XXYZ= -2.9990 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.185578433485D+02 E-N=-9.769051423295D+02 KE= 2.310702814591D+02 Exact polarizability: 69.201 0.000 69.203 0.000 -1.585 34.739 Approx polarizability: 104.991 0.000 105.299 0.000 -2.447 51.098 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 --- -12.5727 -7.8918 -4.9513 0.0006 0.0007 0.0009 Low frequencies --- 188.9680 300.9461 480.9676 Diagonal vibrational polarizability: 0.9958973 1.1419650 3.9887201 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 -- 188.9680 300.9456 480.9676 Red. masses -- 1.7770 2.2137 2.7311 Frc consts -- 0.0374 0.1181 0.3722 IR Inten -- 0.5322 0.7614 5.2765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 0.00 0.00 0.18 -0.09 0.05 0.05 2 1 -0.06 0.03 0.17 -0.05 0.03 0.45 0.04 0.08 0.34 3 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 4 1 -0.04 0.04 0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 5 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 6 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 7 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 0.05 0.05 8 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 -0.04 0.08 0.34 9 6 0.04 0.05 -0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 10 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 11 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 12 1 0.29 0.28 -0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 13 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 14 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 4 5 6 A A A Frequencies -- 519.3078 572.5947 674.7126 Red. masses -- 2.1597 5.4075 1.2803 Frc consts -- 0.3432 1.0446 0.3434 IR Inten -- 0.2280 0.1700 51.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 0.01 0.04 -0.01 -0.06 2 1 0.01 0.01 0.02 -0.07 0.36 0.19 -0.10 0.05 0.45 3 6 0.00 0.02 0.17 0.21 0.03 -0.03 0.05 -0.04 -0.02 4 1 -0.04 0.08 0.52 0.06 -0.22 0.05 0.03 0.07 0.43 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 -0.05 -0.04 -0.02 6 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 -0.03 0.07 0.43 7 6 0.03 0.00 0.15 0.00 -0.34 -0.01 -0.04 -0.01 -0.06 8 1 0.01 -0.01 -0.02 -0.07 -0.36 -0.19 0.10 0.05 0.45 9 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 0.02 0.04 -0.01 10 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 -0.02 0.04 -0.01 11 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 0.13 0.01 0.16 12 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 -0.19 0.02 0.03 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 -- 765.2869 781.6909 858.7178 Red. masses -- 1.6607 1.4977 3.3439 Frc consts -- 0.5730 0.5392 1.4528 IR Inten -- 8.0492 0.7915 0.5496 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 2 1 -0.07 0.02 -0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 3 6 0.09 -0.06 0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 4 1 0.13 -0.06 -0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 5 6 -0.09 -0.06 0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 6 1 -0.13 -0.06 -0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 7 6 -0.02 0.05 0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 8 1 0.07 0.02 -0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 9 6 0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 10 6 -0.01 0.03 -0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 11 1 0.13 0.16 0.31 0.03 -0.01 0.04 0.25 0.29 0.30 12 1 -0.22 -0.42 -0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 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 -0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 10 11 12 A A A Frequencies -- 938.1595 971.1889 972.5923 Red. masses -- 2.2690 2.7573 1.3135 Frc consts -- 1.1766 1.5323 0.7320 IR Inten -- 5.3766 0.6530 2.1758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 2 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 3 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 4 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 5 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 6 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 7 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 8 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 9 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 10 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 11 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 12 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 13 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -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 -- 989.2932 1012.5727 1053.4121 Red. masses -- 1.2516 3.2657 1.9997 Frc consts -- 0.7217 1.9728 1.3074 IR Inten -- 0.0431 2.6501 1.0983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 2 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 0.04 0.14 3 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 4 1 -0.07 0.05 0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 5 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 6 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 7 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 8 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 9 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 10 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 11 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 12 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 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 -- 1078.0557 1182.5936 1201.2115 Red. masses -- 1.7039 1.0321 1.1379 Frc consts -- 1.1667 0.8505 0.9674 IR Inten -- 2.0312 0.0084 4.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 3 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 5 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 7 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 8 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 9 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 10 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 11 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 12 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 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 0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4874 1280.9327 1369.8374 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9545 1.1733 1.4232 IR Inten -- 0.9356 5.0280 0.5171 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.03 0.02 -0.03 0.05 0.01 0.01 2 1 0.53 0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 3 6 -0.02 -0.03 -0.01 0.04 0.01 0.00 0.02 0.04 -0.01 4 1 -0.21 -0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 5 6 0.02 -0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 6 1 0.21 -0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 7 6 -0.04 0.03 -0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 8 1 -0.53 0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 9 6 0.00 0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 10 6 0.00 0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 11 1 -0.05 0.12 0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 12 1 0.06 -0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 13 1 0.05 0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 14 1 -0.06 -0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 22 23 24 A A A Frequencies -- 1379.3867 1418.5072 1456.0509 Red. masses -- 1.5659 1.5850 1.6793 Frc consts -- 1.7554 1.8790 2.0977 IR Inten -- 2.7501 1.4565 0.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.09 0.04 -0.02 0.10 -0.04 0.02 2 1 0.13 -0.02 0.02 0.30 0.06 0.03 -0.49 -0.05 -0.06 3 6 -0.02 -0.01 0.00 -0.01 -0.06 0.01 -0.01 0.14 -0.02 4 1 -0.06 -0.08 0.02 0.22 0.38 -0.03 -0.28 -0.35 0.03 5 6 -0.02 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.14 0.02 6 1 -0.06 0.08 -0.02 -0.22 0.38 -0.03 -0.28 0.35 -0.03 7 6 0.03 0.03 0.01 0.09 0.04 -0.02 0.10 0.04 -0.02 8 1 0.13 0.02 -0.02 -0.30 0.06 0.03 -0.49 0.05 0.06 9 6 -0.05 0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 10 6 -0.05 -0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 11 1 0.12 -0.10 0.00 -0.16 0.36 0.03 -0.08 0.04 -0.06 12 1 0.26 -0.59 -0.05 -0.12 0.13 0.03 -0.10 -0.01 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 -- 1499.0469 1510.5939 1659.5438 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4305 1.4879 11.4643 IR Inten -- 1.7426 2.1620 1.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 2 1 0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 3 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 4 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 6 1 0.01 -0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 8 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 9 6 0.04 0.03 0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 10 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 11 1 -0.16 -0.10 -0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 12 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 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 -- 1724.3627 2979.9878 2991.1330 Red. masses -- 5.3624 1.0749 1.0699 Frc consts -- 9.3943 5.6239 5.6399 IR Inten -- 0.5252 14.8775 63.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 0.02 0.01 0.05 10 6 0.04 -0.01 0.00 -0.01 0.00 0.05 -0.02 0.01 0.05 11 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 -0.13 -0.08 0.09 12 1 -0.07 -0.01 0.01 0.10 0.02 0.69 -0.09 -0.01 -0.68 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 -0.02 -0.69 0.09 -0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6881 3075.9977 3166.1170 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0542 6.4003 IR Inten -- 25.3793 41.9716 0.2030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 9 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 10 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 11 1 0.53 0.34 -0.29 0.53 0.34 -0.29 -0.02 -0.01 0.01 12 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.04 0.00 0.00 0.00 13 1 -0.52 0.33 -0.28 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 -- 3173.2002 3187.6868 3197.0570 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3285 58.2658 23.5420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 2 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 3 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 4 1 0.35 -0.19 0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 1 0.35 0.19 -0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 7 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 8 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04445 358.01543 674.97371 X 1.00000 -0.00043 0.00000 Y 0.00043 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24193 0.12832 Rotational constants (GHZ): 5.05467 5.04096 2.67379 Zero-point vibrational energy 322398.9 (Joules/Mol) 77.05519 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.88 432.99 692.00 747.17 823.83 (Kelvin) 970.76 1101.08 1124.68 1235.50 1349.80 1397.32 1399.34 1423.37 1456.86 1515.62 1551.08 1701.49 1728.27 1745.94 1842.97 1970.89 1984.63 2040.91 2094.93 2156.79 2173.40 2387.71 2480.97 4287.53 4303.57 4425.22 4425.67 4555.33 4565.52 4586.36 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094536 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.004 7.348 Vibration 1 0.633 1.855 2.238 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328346D-43 -43.483668 -100.124846 Total V=0 0.995657D+13 12.998110 29.929253 Vib (Bot) 0.110900D-55 -55.955070 -128.841310 Vib (Bot) 1 0.105952D+01 0.025109 0.057816 Vib (Bot) 2 0.631594D+00 -0.199562 -0.459508 Vib (Bot) 3 0.347441D+00 -0.459119 -1.057161 Vib (Bot) 4 0.311022D+00 -0.507208 -1.167891 Vib (Bot) 5 0.268097D+00 -0.571709 -1.316407 Vib (V=0) 0.336285D+01 0.526708 1.212790 Vib (V=0) 1 0.167157D+01 0.223125 0.513765 Vib (V=0) 2 0.130555D+01 0.115794 0.266624 Vib (V=0) 3 0.110886D+01 0.044878 0.103336 Vib (V=0) 4 0.108884D+01 0.036965 0.085115 Vib (V=0) 5 0.106734D+01 0.028303 0.065171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105148D+06 5.021802 11.563126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003150 0.000000031 0.000000955 2 1 0.000000292 0.000000364 -0.000002299 3 6 0.000001434 -0.000001793 0.000000077 4 1 -0.000000539 0.000001015 -0.000001289 5 6 0.000001103 0.000002155 -0.000000148 6 1 -0.000000410 -0.000001270 0.000001215 7 6 -0.000003101 -0.000000070 -0.000001388 8 1 0.000000482 -0.000000441 0.000002667 9 6 0.000003076 -0.000002214 -0.000003960 10 6 0.000002305 0.000002929 0.000004378 11 1 -0.000000647 -0.000000439 -0.000002071 12 1 0.000000172 -0.000001179 -0.000001617 13 1 -0.000000831 0.000000364 0.000001862 14 1 -0.000000186 0.000000549 0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004378 RMS 0.000001774 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002186 RMS 0.000000755 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 --- 0.00256 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03805 0.04123 0.04525 Eigenvalues --- 0.05232 0.07533 0.08054 0.09379 0.10158 Eigenvalues --- 0.11041 0.11483 0.12466 0.12502 0.18102 Eigenvalues --- 0.18335 0.20185 0.25969 0.27276 0.28424 Eigenvalues --- 0.31775 0.31912 0.32924 0.33642 0.33922 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56517 Eigenvalues --- 0.57610 Angle between quadratic step and forces= 61.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012549 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53851 0.00000 0.00000 0.00001 0.00001 2.53851 R3 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77264 0.00000 0.00000 0.00000 0.00000 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53851 0.00000 0.00000 0.00001 0.00001 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R10 2.90958 0.00000 0.00000 -0.00002 -0.00002 2.90955 R11 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.08557 0.00000 0.00000 0.00000 0.00000 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.08557 0.00000 0.00000 0.00000 0.00000 2.08557 A1 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A2 2.07108 0.00000 0.00000 0.00003 0.00003 2.07111 A3 2.10154 0.00000 0.00000 -0.00003 -0.00003 2.10151 A4 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A5 2.10690 0.00000 0.00000 -0.00001 -0.00001 2.10689 A6 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A7 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A8 2.10690 0.00000 0.00000 -0.00001 -0.00001 2.10689 A9 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A10 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A11 2.10154 0.00000 0.00000 -0.00003 -0.00003 2.10151 A12 2.07108 0.00000 0.00000 0.00003 0.00003 2.07111 A13 1.95321 0.00000 0.00000 -0.00004 -0.00004 1.95317 A14 1.93487 0.00000 0.00000 0.00002 0.00002 1.93489 A15 1.89245 0.00000 0.00000 0.00001 0.00001 1.89247 A16 1.91889 0.00000 0.00000 0.00001 0.00001 1.91889 A17 1.91174 0.00000 0.00000 -0.00001 -0.00001 1.91174 A18 1.84950 0.00000 0.00000 0.00001 0.00001 1.84951 A19 1.95322 0.00000 0.00000 -0.00005 -0.00005 1.95317 A20 1.93487 0.00000 0.00000 0.00002 0.00002 1.93489 A21 1.89245 0.00000 0.00000 0.00001 0.00001 1.89247 A22 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A23 1.91173 0.00000 0.00000 0.00001 0.00001 1.91174 A24 1.84950 0.00000 0.00000 0.00001 0.00001 1.84951 D1 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D2 -3.10505 0.00000 0.00000 0.00001 0.00001 -3.10504 D3 3.08730 0.00000 0.00000 -0.00001 -0.00001 3.08729 D4 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D5 -2.68572 0.00000 0.00000 0.00017 0.00017 -2.68555 D6 -0.53648 0.00000 0.00000 0.00017 0.00017 -0.53632 D7 1.48691 0.00000 0.00000 0.00020 0.00020 1.48711 D8 0.52469 0.00000 0.00000 0.00018 0.00018 0.52487 D9 2.67392 0.00000 0.00000 0.00018 0.00018 2.67410 D10 -1.58587 0.00000 0.00000 0.00021 0.00021 -1.58566 D11 2.92112 0.00000 0.00000 -0.00008 -0.00008 2.92104 D12 -0.24055 0.00000 0.00000 -0.00010 -0.00010 -0.24065 D13 -0.20038 0.00000 0.00000 -0.00007 -0.00007 -0.20045 D14 2.92113 0.00000 0.00000 -0.00009 -0.00009 2.92104 D15 -3.10507 0.00000 0.00000 0.00003 0.00003 -3.10504 D16 -0.03377 0.00000 0.00000 0.00001 0.00001 -0.03376 D17 0.01600 0.00000 0.00000 0.00001 0.00001 0.01601 D18 3.08730 0.00000 0.00000 -0.00001 -0.00001 3.08729 D19 0.52470 0.00000 0.00000 0.00017 0.00017 0.52487 D20 2.67395 0.00000 0.00000 0.00015 0.00015 2.67410 D21 -1.58584 0.00000 0.00000 0.00018 0.00018 -1.58566 D22 -2.68570 0.00000 0.00000 0.00015 0.00015 -2.68555 D23 -0.53645 0.00000 0.00000 0.00013 0.00013 -0.53632 D24 1.48695 0.00000 0.00000 0.00016 0.00016 1.48711 D25 -0.73623 0.00000 0.00000 -0.00026 -0.00026 -0.73648 D26 -2.89449 0.00000 0.00000 -0.00025 -0.00025 -2.89474 D27 1.36310 0.00000 0.00000 -0.00026 -0.00026 1.36283 D28 -2.89448 0.00000 0.00000 -0.00026 -0.00026 -2.89474 D29 1.23044 0.00000 0.00000 -0.00025 -0.00025 1.23019 D30 -0.79515 0.00000 0.00000 -0.00027 -0.00027 -0.79542 D31 1.36311 0.00000 0.00000 -0.00027 -0.00027 1.36283 D32 -0.79515 0.00000 0.00000 -0.00027 -0.00027 -0.79542 D33 -2.82075 0.00000 0.00000 -0.00028 -0.00028 -2.82103 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.530821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.1036 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(10,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.807 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6642 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.4093 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7274 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7165 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.546 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.5459 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7164 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7275 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8071 -DE/DX = 0.0 ! ! A11 A(5,7,10) 120.4091 -DE/DX = 0.0 ! ! A12 A(8,7,10) 118.6643 -DE/DX = 0.0 ! ! A13 A(1,9,10) 111.9107 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.8599 -DE/DX = 0.0 ! ! A15 A(1,9,12) 108.4296 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.944 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5348 -DE/DX = 0.0 ! ! A18 A(11,9,12) 105.9687 -DE/DX = 0.0 ! ! A19 A(7,10,9) 111.911 -DE/DX = 0.0 ! ! A20 A(7,10,13) 110.86 -DE/DX = 0.0 ! ! A21 A(7,10,14) 108.4295 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.9443 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.5341 -DE/DX = 0.0 ! ! A24 A(13,10,14) 105.9688 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.9172 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -177.9064 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 176.8893 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -1.9342 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -153.8803 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -30.7382 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) 85.1939 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 30.0623 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) 153.2043 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) -90.8636 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 167.3681 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -13.7826 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -11.4807 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 167.3687 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) -177.9075 -DE/DX = 0.0 ! ! D16 D(3,5,7,10) -1.9349 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.9166 -DE/DX = 0.0 ! ! D18 D(6,5,7,10) 176.8892 -DE/DX = 0.0 ! ! D19 D(5,7,10,9) 30.063 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) 153.2058 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) -90.8619 -DE/DX = 0.0 ! ! D22 D(8,7,10,9) -153.8791 -DE/DX = 0.0 ! ! D23 D(8,7,10,13) -30.7364 -DE/DX = 0.0 ! ! D24 D(8,7,10,14) 85.1959 -DE/DX = 0.0 ! ! D25 D(1,9,10,7) -42.1828 -DE/DX = 0.0 ! ! D26 D(1,9,10,13) -165.8421 -DE/DX = 0.0 ! ! D27 D(1,9,10,14) 78.0998 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) -165.8415 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 70.4992 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -45.5589 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) 78.1003 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) -45.559 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) -161.6171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H8|SR2815|20-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.0357431403,1.4246967036,0.11918 95837|H,-0.1372998814,2.4956364399,0.2812816882|C,1.1728527076,0.83849 12974,0.1320820868|H,2.0715646127,1.4218840256,0.3196774553|C,1.311878 2167,-0.5980635691,-0.1319429116|H,2.3057938588,-0.9983088175,-0.31944 64878|C,0.238102859,-1.4051262099,-0.119171425|H,0.3437821208,-2.47566 41934,-0.2812802827|C,-1.2730727205,0.6205180836,-0.2114200575|C,-1.13 04908441,-0.8531122066,0.2113160086|H,-2.1611883182,1.059931226,0.2578 166482|H,-1.4454219107,0.6771266914,-1.3000444507|H,-1.9178359128,-1.4 546597201,-0.2579853641|H,-1.2888796476,-0.9417107509,1.2999275086||Ve 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SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:48:57 2018.