Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5688. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2 _cyclohexadiene_reactant_symmetry broken.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------ WLT_exercise 2_cyclohexadiene_reactant_symmetry broken ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2176 -0.77147 0.13982 C -1.21766 0.77137 -0.13979 C 0.13352 1.42107 0.0599 C 1.28344 0.73091 0.06993 C 1.2835 -0.7308 -0.06988 C 0.13365 -1.42105 -0.05999 H -1.55348 -0.98601 1.23349 H -1.55371 0.9859 -1.23336 H 0.1165 2.50973 0.16969 H 2.25338 1.22346 0.18978 H 2.25348 -1.22328 -0.18971 H 0.11672 -2.50972 -0.16997 H -2.01303 -1.28561 -0.53431 H -2.013 1.28543 0.53444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.568 estimate D2E/DX2 ! ! R2 R(1,6) 1.5125 estimate D2E/DX2 ! ! R3 R(1,7) 1.164 estimate D2E/DX2 ! ! R4 R(1,13) 1.1625 estimate D2E/DX2 ! ! R5 R(2,3) 1.5125 estimate D2E/DX2 ! ! R6 R(2,8) 1.164 estimate D2E/DX2 ! ! R7 R(2,14) 1.1625 estimate D2E/DX2 ! ! R8 R(3,4) 1.3412 estimate D2E/DX2 ! ! R9 R(3,9) 1.0943 estimate D2E/DX2 ! ! R10 R(4,5) 1.4684 estimate D2E/DX2 ! ! R11 R(4,10) 1.0944 estimate D2E/DX2 ! ! R12 R(5,6) 1.3412 estimate D2E/DX2 ! ! R13 R(5,11) 1.0944 estimate D2E/DX2 ! ! R14 R(6,12) 1.0943 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.5199 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.4194 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.374 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.6223 estimate D2E/DX2 ! ! A5 A(6,1,13) 110.1648 estimate D2E/DX2 ! ! A6 A(7,1,13) 105.4193 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.5209 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.4201 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.3733 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.6249 estimate D2E/DX2 ! ! A11 A(3,2,14) 110.1614 estimate D2E/DX2 ! ! A12 A(8,2,14) 105.4192 estimate D2E/DX2 ! ! A13 A(2,3,4) 123.0859 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.2569 estimate D2E/DX2 ! ! A15 A(4,3,9) 121.6361 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.7691 estimate D2E/DX2 ! ! A17 A(3,4,10) 121.9447 estimate D2E/DX2 ! ! A18 A(5,4,10) 117.2843 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.7698 estimate D2E/DX2 ! ! A20 A(4,5,11) 117.2843 estimate D2E/DX2 ! ! A21 A(6,5,11) 121.9439 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.0847 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.2582 estimate D2E/DX2 ! ! A24 A(5,6,12) 121.636 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -26.0353 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 94.9223 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -149.5056 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 94.9177 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -144.1247 estimate D2E/DX2 ! ! D6 D(7,1,2,14) -28.5526 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -149.51 estimate D2E/DX2 ! ! D8 D(13,1,2,8) -28.5524 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 87.0197 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 19.1964 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -162.4517 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -103.3161 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 75.0358 estimate D2E/DX2 ! ! D14 D(13,1,6,5) 142.2376 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -39.4105 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 19.1849 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -162.4627 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -103.3309 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 75.0214 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 142.2234 estimate D2E/DX2 ! ! D21 D(14,2,3,9) -39.4242 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -2.1643 estimate D2E/DX2 ! ! D23 D(2,3,4,10) 178.3617 estimate D2E/DX2 ! ! D24 D(9,3,4,5) 179.586 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 0.1119 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -7.5271 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 171.9652 estimate D2E/DX2 ! ! D28 D(10,4,5,6) 171.9708 estimate D2E/DX2 ! ! D29 D(10,4,5,11) -8.537 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -2.1765 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.5742 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 178.3553 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.106 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217597 -0.771469 0.139816 2 6 0 -1.217663 0.771368 -0.139789 3 6 0 0.133524 1.421065 0.059901 4 6 0 1.283444 0.730907 0.069934 5 6 0 1.283504 -0.730803 -0.069884 6 6 0 0.133646 -1.421053 -0.059987 7 1 0 -1.553481 -0.986013 1.233494 8 1 0 -1.553712 0.985896 -1.233360 9 1 0 0.116501 2.509728 0.169691 10 1 0 2.253381 1.223460 0.189780 11 1 0 2.253480 -1.223277 -0.189710 12 1 0 0.116715 -2.509715 -0.169971 13 1 0 -2.013029 -1.285610 -0.534313 14 1 0 -2.012999 1.285432 0.534443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567968 0.000000 3 C 2.576649 1.512511 0.000000 4 C 2.918428 2.510211 1.341169 0.000000 5 C 2.510206 2.918431 2.443324 1.468382 0.000000 6 C 1.512527 2.576648 2.844645 2.443327 1.341162 7 H 1.164036 2.255453 3.165017 3.514232 3.132477 8 H 2.255420 1.163980 2.169945 3.132579 3.514332 9 H 3.542169 2.213067 1.094317 2.129768 3.452584 10 H 4.003739 3.515843 2.133005 1.094417 2.197096 11 H 3.515835 4.003740 3.398391 2.197094 1.094414 12 H 2.213110 3.542172 3.937532 3.452599 2.129775 13 H 1.162542 2.240405 3.505263 3.911290 3.375001 14 H 2.240365 1.162502 2.202532 3.374878 3.911182 6 7 8 9 10 6 C 0.000000 7 H 2.169966 0.000000 8 H 3.165025 3.158131 0.000000 9 H 3.937523 4.017552 2.660870 0.000000 10 H 3.398398 4.523639 4.071329 2.494222 0.000000 11 H 2.132988 4.071211 4.523755 4.316384 2.475992 12 H 1.094335 2.661003 4.017514 5.030922 4.316406 13 H 2.202622 1.850968 2.420615 4.408527 5.002199 14 H 3.505209 2.420597 1.850890 2.483287 4.280728 11 12 13 14 11 H 0.000000 12 H 2.494209 0.000000 13 H 4.280857 2.483342 0.000000 14 H 5.002086 4.408517 2.784331 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217613 -0.769861 0.148287 2 6 0 -1.217647 0.769810 -0.148258 3 6 0 0.133553 1.421635 0.044279 4 6 0 1.283459 0.731605 0.061896 5 6 0 1.283489 -0.731553 -0.061848 6 6 0 0.133617 -1.421629 -0.044365 7 1 0 -1.553501 -0.972364 1.244257 8 1 0 -1.553692 0.972313 -1.244121 9 1 0 0.116552 2.511439 0.142097 10 1 0 2.253406 1.225426 0.176322 11 1 0 2.253455 -1.225334 -0.176254 12 1 0 0.116663 -2.511434 -0.142377 13 1 0 -2.013056 -1.291363 -0.520151 14 1 0 -2.012973 1.291270 0.520283 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0029631 4.8967213 2.5870164 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8617356482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.380691932739E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0019 ********************************************************************** 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) Virtual (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 -- -1.05573 -0.93949 -0.93063 -0.78331 -0.75083 Alpha occ. eigenvalues -- -0.62598 -0.59277 -0.54744 -0.52760 -0.50862 Alpha occ. eigenvalues -- -0.47988 -0.45611 -0.42584 -0.41019 -0.40959 Alpha occ. eigenvalues -- -0.32207 Alpha virt. eigenvalues -- 0.02314 0.08157 0.14700 0.15511 0.17021 Alpha virt. eigenvalues -- 0.18141 0.19033 0.20444 0.21225 0.21403 Alpha virt. eigenvalues -- 0.21419 0.22473 0.22676 0.23338 0.23977 Alpha virt. eigenvalues -- 0.24198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.252273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.252279 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.133306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167465 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133305 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857144 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858466 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867092 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.864255 0.000000 14 H 0.000000 0.864254 Mulliken charges: 1 1 C -0.252273 2 C -0.252279 3 C -0.133306 4 C -0.167459 5 C -0.167465 6 C -0.133305 7 H 0.142859 8 H 0.142856 9 H 0.132906 10 H 0.141534 11 H 0.141534 12 H 0.132908 13 H 0.135745 14 H 0.135746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026331 2 C 0.026323 3 C -0.000400 4 C -0.025925 5 C -0.025932 6 C -0.000397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8467 Y= 0.0000 Z= 0.0000 Tot= 0.8467 N-N= 1.318617356482D+02 E-N=-2.245804048810D+02 KE=-1.953473501315D+01 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 -0.012929618 0.001189666 0.001083516 2 6 -0.012925812 -0.001206294 -0.001070750 3 6 -0.011329038 -0.000551716 -0.001161927 4 6 0.001373454 -0.003053856 0.000815640 5 6 0.001378752 0.003057218 -0.000817828 6 6 -0.011349511 0.000543376 0.001163092 7 1 0.007621464 0.006765791 -0.024958296 8 1 0.007620561 -0.006762012 0.024934432 9 1 -0.000860486 -0.003541334 -0.000639700 10 1 -0.003006793 -0.002408458 -0.000464495 11 1 -0.003004314 0.002408138 0.000463874 12 1 -0.000862325 0.003550383 0.000644363 13 1 0.019145859 0.012843949 0.015707568 14 1 0.019127807 -0.012834850 -0.015699488 ------------------------------------------------------------------- Cartesian Forces: Max 0.024958296 RMS 0.009371806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027888685 RMS 0.007715942 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 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413198 trying DSYEV. Eigenvalues --- 0.00453 0.01165 0.01368 0.01583 0.01981 Eigenvalues --- 0.01991 0.02351 0.03640 0.03698 0.05353 Eigenvalues --- 0.05698 0.09546 0.09567 0.09676 0.12250 Eigenvalues --- 0.15993 0.15993 0.15999 0.16000 0.21343 Eigenvalues --- 0.21432 0.21999 0.25755 0.27488 0.27493 Eigenvalues --- 0.27615 0.27618 0.30092 0.30718 0.34307 Eigenvalues --- 0.34307 0.34316 0.34318 0.35087 0.54075 Eigenvalues --- 0.55909 RFO step: Lambda=-1.46220065D-02 EMin= 4.53345336D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03815706 RMS(Int)= 0.00023613 Iteration 2 RMS(Cart)= 0.00030463 RMS(Int)= 0.00005882 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96303 -0.02510 0.00000 -0.09216 -0.09208 2.87095 R2 2.85826 -0.01415 0.00000 -0.04386 -0.04382 2.81445 R3 2.19971 -0.02690 0.00000 -0.09290 -0.09290 2.10681 R4 2.19689 -0.02789 0.00000 -0.09591 -0.09591 2.10097 R5 2.85823 -0.01414 0.00000 -0.04381 -0.04377 2.81446 R6 2.19960 -0.02687 0.00000 -0.09281 -0.09281 2.10680 R7 2.19681 -0.02787 0.00000 -0.09583 -0.09583 2.10098 R8 2.53444 -0.00167 0.00000 -0.00255 -0.00259 2.53185 R9 2.06796 -0.00357 0.00000 -0.00999 -0.00999 2.05797 R10 2.77484 -0.00591 0.00000 -0.01491 -0.01501 2.75983 R11 2.06815 -0.00380 0.00000 -0.01062 -0.01062 2.05753 R12 2.53443 -0.00166 0.00000 -0.00253 -0.00258 2.53185 R13 2.06814 -0.00380 0.00000 -0.01062 -0.01062 2.05753 R14 2.06799 -0.00358 0.00000 -0.01002 -0.01002 2.05798 A1 1.98130 0.00419 0.00000 0.01600 0.01615 1.99745 A2 1.92718 -0.00274 0.00000 -0.01655 -0.01666 1.91052 A3 1.90894 -0.00137 0.00000 -0.00726 -0.00732 1.90162 A4 1.87836 0.00008 0.00000 0.00556 0.00564 1.88400 A5 1.92274 -0.00152 0.00000 -0.00314 -0.00319 1.91955 A6 1.83991 0.00114 0.00000 0.00465 0.00457 1.84449 A7 1.98131 0.00419 0.00000 0.01598 0.01613 1.99744 A8 1.92719 -0.00274 0.00000 -0.01655 -0.01666 1.91053 A9 1.90892 -0.00137 0.00000 -0.00727 -0.00732 1.90160 A10 1.87841 0.00008 0.00000 0.00555 0.00563 1.88404 A11 1.92268 -0.00152 0.00000 -0.00311 -0.00315 1.91953 A12 1.83991 0.00114 0.00000 0.00465 0.00458 1.84449 A13 2.14825 -0.00231 0.00000 -0.01063 -0.01063 2.13763 A14 2.01161 0.00020 0.00000 -0.00022 -0.00021 2.01140 A15 2.12295 0.00212 0.00000 0.01082 0.01082 2.13377 A16 2.10782 -0.00176 0.00000 -0.00610 -0.00625 2.10157 A17 2.12834 0.00169 0.00000 0.00774 0.00780 2.13614 A18 2.04700 0.00007 0.00000 -0.00158 -0.00152 2.04548 A19 2.10783 -0.00176 0.00000 -0.00611 -0.00626 2.10157 A20 2.04700 0.00007 0.00000 -0.00159 -0.00152 2.04548 A21 2.12832 0.00169 0.00000 0.00775 0.00781 2.13613 A22 2.14823 -0.00231 0.00000 -0.01062 -0.01062 2.13761 A23 2.01163 0.00020 0.00000 -0.00023 -0.00023 2.01140 A24 2.12295 0.00212 0.00000 0.01083 0.01083 2.13378 D1 -0.45440 -0.00095 0.00000 -0.00887 -0.00890 -0.46330 D2 1.65671 0.00006 0.00000 -0.00268 -0.00275 1.65396 D3 -2.60937 -0.00091 0.00000 -0.01068 -0.01067 -2.62003 D4 1.65663 0.00006 0.00000 -0.00265 -0.00272 1.65390 D5 -2.51545 0.00107 0.00000 0.00354 0.00343 -2.51202 D6 -0.49834 0.00010 0.00000 -0.00446 -0.00449 -0.50282 D7 -2.60944 -0.00091 0.00000 -0.01065 -0.01064 -2.62009 D8 -0.49833 0.00010 0.00000 -0.00446 -0.00449 -0.50282 D9 1.51878 -0.00087 0.00000 -0.01246 -0.01241 1.50637 D10 0.33504 -0.00041 0.00000 0.00002 0.00000 0.33504 D11 -2.83532 -0.00012 0.00000 -0.00054 -0.00052 -2.83584 D12 -1.80321 0.00028 0.00000 0.00661 0.00652 -1.79669 D13 1.30962 0.00056 0.00000 0.00605 0.00599 1.31561 D14 2.48252 -0.00033 0.00000 -0.00032 -0.00034 2.48217 D15 -0.68784 -0.00004 0.00000 -0.00088 -0.00087 -0.68871 D16 0.33484 -0.00040 0.00000 0.00006 0.00005 0.33489 D17 -2.83551 -0.00012 0.00000 -0.00050 -0.00049 -2.83599 D18 -1.80347 0.00028 0.00000 0.00667 0.00658 -1.79689 D19 1.30937 0.00057 0.00000 0.00610 0.00605 1.31542 D20 2.48227 -0.00033 0.00000 -0.00028 -0.00030 2.48197 D21 -0.68808 -0.00004 0.00000 -0.00084 -0.00083 -0.68891 D22 -0.03777 0.00069 0.00000 0.00827 0.00828 -0.02949 D23 3.11300 0.00061 0.00000 0.00105 0.00107 3.11406 D24 3.13437 0.00042 0.00000 0.00908 0.00906 -3.13976 D25 0.00195 0.00035 0.00000 0.00185 0.00185 0.00380 D26 -0.13137 0.00039 0.00000 -0.00785 -0.00778 -0.13915 D27 3.00136 0.00047 0.00000 -0.00087 -0.00085 3.00051 D28 3.00146 0.00047 0.00000 -0.00091 -0.00088 3.00058 D29 -0.14900 0.00054 0.00000 0.00607 0.00605 -0.14294 D30 -0.03799 0.00069 0.00000 0.00832 0.00834 -0.02965 D31 3.13416 0.00042 0.00000 0.00912 0.00911 -3.13991 D32 3.11289 0.00062 0.00000 0.00107 0.00109 3.11397 D33 0.00185 0.00035 0.00000 0.00187 0.00186 0.00371 Item Value Threshold Converged? Maximum Force 0.027889 0.000450 NO RMS Force 0.007716 0.000300 NO Maximum Displacement 0.104203 0.001800 NO RMS Displacement 0.038138 0.001200 NO Predicted change in Energy=-7.688744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202748 -0.747671 0.134517 2 6 0 -1.202823 0.747568 -0.134487 3 6 0 0.116782 1.409326 0.062699 4 6 0 1.269475 0.726516 0.073971 5 6 0 1.269532 -0.726416 -0.073943 6 6 0 0.116890 -1.409314 -0.062762 7 1 0 -1.528126 -0.936341 1.184029 8 1 0 -1.528346 0.936228 -1.183950 9 1 0 0.081873 2.492612 0.168833 10 1 0 2.235399 1.214631 0.193179 11 1 0 2.235497 -1.214454 -0.193137 12 1 0 0.082056 -2.492591 -0.169043 13 1 0 -1.969854 -1.230470 -0.509317 14 1 0 -1.969893 1.230290 0.509454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519244 0.000000 3 C 2.529615 1.489350 0.000000 4 C 2.879023 2.481159 1.339797 0.000000 5 C 2.481143 2.879032 2.430822 1.460441 0.000000 6 C 1.489340 2.529610 2.821431 2.430827 1.339798 7 H 1.114873 2.163297 3.076566 3.438589 3.074647 8 H 2.163304 1.114868 2.117641 3.074760 3.438695 9 H 3.485808 2.188064 1.089032 2.130373 3.439711 10 H 3.959157 3.485238 2.131542 1.088796 2.184472 11 H 3.485222 3.959168 3.382104 2.184470 1.088797 12 H 2.188062 3.485790 3.908947 3.439719 2.130380 13 H 1.111786 2.154407 3.413177 3.829265 3.307150 14 H 2.154396 1.111791 2.141462 3.307104 3.829220 6 7 8 9 10 6 C 0.000000 7 H 2.117610 0.000000 8 H 3.076595 3.018914 0.000000 9 H 3.908950 3.921790 2.616326 0.000000 10 H 3.382111 4.446638 4.017434 2.504296 0.000000 11 H 2.131541 4.017312 4.446759 4.302494 2.459613 12 H 1.089035 2.616372 3.921763 4.996639 4.302509 13 H 2.141470 1.774558 2.311847 4.304743 4.914893 14 H 3.413152 2.311817 1.774558 2.432946 4.217198 11 12 13 14 11 H 0.000000 12 H 2.504301 0.000000 13 H 4.217251 2.432913 0.000000 14 H 4.914847 4.304729 2.663313 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199178 -0.745377 0.146380 2 6 0 -1.199176 0.745397 -0.146357 3 6 0 0.120461 1.410140 0.040289 4 6 0 1.273119 0.727536 0.062417 5 6 0 1.273103 -0.727563 -0.062383 6 6 0 0.120426 -1.410139 -0.040353 7 1 0 -1.524569 -0.917324 1.198757 8 1 0 -1.524688 0.917369 -1.198687 9 1 0 0.085607 2.494977 0.129191 10 1 0 2.239068 1.217436 0.173855 11 1 0 2.239044 -1.217483 -0.173802 12 1 0 0.085538 -2.494966 -0.129402 13 1 0 -1.966307 -1.238310 -0.489701 14 1 0 -1.966224 1.238333 0.489828 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1461562 5.0330225 2.6546399 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1653855791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001748 0.000000 0.000015 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.317130142700E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0016 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 -0.008312398 -0.009750567 0.003178938 2 6 -0.008309640 0.009752251 -0.003174872 3 6 0.003997230 0.007245517 0.001130764 4 6 0.004139503 0.001324850 0.000580054 5 6 0.004140772 -0.001326073 -0.000581194 6 6 0.004003269 -0.007247939 -0.001133374 7 1 -0.000054900 -0.000752110 -0.000156152 8 1 -0.000053110 0.000752297 0.000155464 9 1 0.000601117 -0.000059013 -0.000000188 10 1 -0.000536159 -0.000376080 0.000041011 11 1 -0.000536258 0.000376216 -0.000041599 12 1 0.000601969 0.000060174 0.000002693 13 1 0.000159277 -0.000813734 0.000935735 14 1 0.000159330 0.000814209 -0.000937280 ------------------------------------------------------------------- Cartesian Forces: Max 0.009752251 RMS 0.003560653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015568677 RMS 0.002647251 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.36D-03 DEPred=-7.69D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8198D-01 Trust test= 8.27D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.01155 0.01373 0.01590 0.01982 Eigenvalues --- 0.01997 0.02353 0.03584 0.03658 0.05375 Eigenvalues --- 0.05709 0.09666 0.09674 0.09787 0.12361 Eigenvalues --- 0.15990 0.15993 0.16000 0.16011 0.21303 Eigenvalues --- 0.21331 0.21999 0.23291 0.27491 0.27551 Eigenvalues --- 0.27616 0.28559 0.30085 0.34062 0.34239 Eigenvalues --- 0.34307 0.34317 0.34327 0.40763 0.53995 Eigenvalues --- 0.56994 RFO step: Lambda=-1.00908411D-03 EMin= 4.51099997D-03 Quartic linear search produced a step of -0.13115. Iteration 1 RMS(Cart)= 0.01249971 RMS(Int)= 0.00005978 Iteration 2 RMS(Cart)= 0.00005129 RMS(Int)= 0.00001386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87095 0.01557 0.01208 0.03142 0.04349 2.91444 R2 2.81445 0.00923 0.00575 0.01623 0.02197 2.83642 R3 2.10681 0.00000 0.01218 -0.02011 -0.00792 2.09888 R4 2.10097 -0.00030 0.01258 -0.02167 -0.00910 2.09188 R5 2.81446 0.00922 0.00574 0.01621 0.02195 2.83642 R6 2.10680 0.00000 0.01217 -0.02009 -0.00791 2.09888 R7 2.10098 -0.00030 0.01257 -0.02166 -0.00909 2.09189 R8 2.53185 0.00472 0.00034 0.00667 0.00701 2.53886 R9 2.05797 -0.00008 0.00131 -0.00232 -0.00101 2.05696 R10 2.75983 0.00414 0.00197 0.00691 0.00888 2.76872 R11 2.05753 -0.00064 0.00139 -0.00387 -0.00248 2.05505 R12 2.53185 0.00472 0.00034 0.00667 0.00701 2.53887 R13 2.05753 -0.00064 0.00139 -0.00387 -0.00248 2.05505 R14 2.05798 -0.00008 0.00131 -0.00233 -0.00102 2.05696 A1 1.99745 -0.00145 -0.00212 -0.00286 -0.00498 1.99246 A2 1.91052 0.00085 0.00219 0.00082 0.00301 1.91352 A3 1.90162 0.00122 0.00096 0.00793 0.00889 1.91051 A4 1.88400 0.00002 -0.00074 -0.00144 -0.00220 1.88181 A5 1.91955 0.00009 0.00042 -0.00062 -0.00018 1.91937 A6 1.84449 -0.00069 -0.00060 -0.00409 -0.00469 1.83979 A7 1.99744 -0.00145 -0.00212 -0.00286 -0.00498 1.99246 A8 1.91053 0.00085 0.00219 0.00082 0.00300 1.91353 A9 1.90160 0.00122 0.00096 0.00794 0.00890 1.91050 A10 1.88404 0.00002 -0.00074 -0.00147 -0.00222 1.88182 A11 1.91953 0.00009 0.00041 -0.00060 -0.00017 1.91935 A12 1.84449 -0.00069 -0.00060 -0.00408 -0.00469 1.83980 A13 2.13763 -0.00027 0.00139 -0.00408 -0.00270 2.13493 A14 2.01140 0.00075 0.00003 0.00409 0.00413 2.01552 A15 2.13377 -0.00048 -0.00142 -0.00004 -0.00145 2.13233 A16 2.10157 0.00167 0.00082 0.00478 0.00559 2.10716 A17 2.13614 -0.00075 -0.00102 -0.00084 -0.00186 2.13428 A18 2.04548 -0.00093 0.00020 -0.00394 -0.00373 2.04174 A19 2.10157 0.00167 0.00082 0.00478 0.00558 2.10716 A20 2.04548 -0.00093 0.00020 -0.00393 -0.00373 2.04174 A21 2.13613 -0.00075 -0.00102 -0.00083 -0.00185 2.13428 A22 2.13761 -0.00027 0.00139 -0.00407 -0.00269 2.13492 A23 2.01140 0.00075 0.00003 0.00409 0.00413 2.01553 A24 2.13378 -0.00048 -0.00142 -0.00004 -0.00145 2.13233 D1 -0.46330 0.00027 0.00117 -0.00902 -0.00784 -0.47114 D2 1.65396 -0.00008 0.00036 -0.01229 -0.01192 1.64204 D3 -2.62003 0.00024 0.00140 -0.01233 -0.01092 -2.63096 D4 1.65390 -0.00008 0.00036 -0.01225 -0.01189 1.64202 D5 -2.51202 -0.00042 -0.00045 -0.01552 -0.01596 -2.52798 D6 -0.50282 -0.00011 0.00059 -0.01556 -0.01497 -0.51780 D7 -2.62009 0.00024 0.00140 -0.01231 -0.01090 -2.63099 D8 -0.50282 -0.00011 0.00059 -0.01557 -0.01498 -0.51780 D9 1.50637 0.00021 0.00163 -0.01562 -0.01398 1.49239 D10 0.33504 -0.00005 0.00000 0.00332 0.00333 0.33837 D11 -2.83584 -0.00019 0.00007 0.00247 0.00253 -2.83332 D12 -1.79669 -0.00018 -0.00086 0.00524 0.00440 -1.79229 D13 1.31561 -0.00033 -0.00079 0.00439 0.00360 1.31921 D14 2.48217 0.00058 0.00004 0.01121 0.01126 2.49344 D15 -0.68871 0.00043 0.00011 0.01036 0.01046 -0.67825 D16 0.33489 -0.00005 -0.00001 0.00341 0.00341 0.33830 D17 -2.83599 -0.00019 0.00006 0.00255 0.00260 -2.83339 D18 -1.79689 -0.00018 -0.00086 0.00536 0.00451 -1.79238 D19 1.31542 -0.00033 -0.00079 0.00449 0.00370 1.31911 D20 2.48197 0.00058 0.00004 0.01132 0.01137 2.49335 D21 -0.68891 0.00044 0.00011 0.01046 0.01056 -0.67835 D22 -0.02949 -0.00006 -0.00109 0.00707 0.00596 -0.02353 D23 3.11406 -0.00022 -0.00014 0.00050 0.00033 3.11439 D24 -3.13976 0.00008 -0.00119 0.00793 0.00674 -3.13302 D25 0.00380 -0.00008 -0.00024 0.00136 0.00110 0.00490 D26 -0.13915 -0.00049 0.00102 -0.01414 -0.01316 -0.15232 D27 3.00051 -0.00034 0.00011 -0.00784 -0.00777 2.99275 D28 3.00058 -0.00034 0.00012 -0.00790 -0.00782 2.99276 D29 -0.14294 -0.00019 -0.00079 -0.00160 -0.00242 -0.14536 D30 -0.02965 -0.00006 -0.00109 0.00717 0.00605 -0.02360 D31 -3.13991 0.00008 -0.00119 0.00802 0.00681 -3.13310 D32 3.11397 -0.00022 -0.00014 0.00054 0.00036 3.11433 D33 0.00371 -0.00008 -0.00024 0.00139 0.00113 0.00484 Item Value Threshold Converged? Maximum Force 0.015569 0.000450 NO RMS Force 0.002647 0.000300 NO Maximum Displacement 0.034937 0.001800 NO RMS Displacement 0.012484 0.001200 NO Predicted change in Energy=-6.619287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212011 -0.758596 0.138757 2 6 0 -1.212083 0.758495 -0.138720 3 6 0 0.119569 1.420346 0.065143 4 6 0 1.271095 0.728379 0.078724 5 6 0 1.271155 -0.728278 -0.078738 6 6 0 0.119683 -1.420339 -0.065175 7 1 0 -1.527897 -0.946352 1.186887 8 1 0 -1.528063 0.946237 -1.186823 9 1 0 0.092794 2.503236 0.172181 10 1 0 2.237615 1.211422 0.201722 11 1 0 2.237716 -1.211242 -0.201732 12 1 0 0.092991 -2.503224 -0.172287 13 1 0 -1.978391 -1.248945 -0.491806 14 1 0 -1.978458 1.248778 0.491913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542258 0.000000 3 C 2.554665 1.500967 0.000000 4 C 2.894912 2.492863 1.343509 0.000000 5 C 2.492857 2.894920 2.442015 1.465143 0.000000 6 C 1.500967 2.554668 2.843673 2.442016 1.343510 7 H 1.110681 2.182538 3.094142 3.444866 3.079619 8 H 2.182546 1.110680 2.122943 3.079668 3.444920 9 H 3.513287 2.200792 1.088497 2.132428 3.448794 10 H 3.973016 3.495921 2.132703 1.087483 2.185209 11 H 3.495917 3.973027 3.388661 2.185209 1.087484 12 H 2.200796 3.513282 3.930837 3.448795 2.132429 13 H 1.106973 2.177547 3.440457 3.846359 3.316816 14 H 2.177547 1.106980 2.147856 3.316796 3.846346 6 7 8 9 10 6 C 0.000000 7 H 2.122932 0.000000 8 H 3.094163 3.035851 0.000000 9 H 3.930840 3.944100 2.626464 0.000000 10 H 3.388663 4.450350 4.022276 2.503980 0.000000 11 H 2.132705 4.022222 4.450416 4.305560 2.456028 12 H 1.088496 2.626495 3.944094 5.018296 4.305565 13 H 2.147861 1.764233 2.346203 4.336998 4.930426 14 H 3.440455 2.346186 1.764240 2.442535 4.226213 11 12 13 14 11 H 0.000000 12 H 2.503983 0.000000 13 H 4.226242 2.442526 0.000000 14 H 4.930412 4.337001 2.684460 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207299 -0.756274 0.150917 2 6 0 -1.207375 0.756162 -0.150906 3 6 0 0.124270 1.421211 0.042309 4 6 0 1.275801 0.729558 0.067023 5 6 0 1.275870 -0.729441 -0.067009 6 6 0 0.124402 -1.421201 -0.042339 7 1 0 -1.523195 -0.927163 1.201925 8 1 0 -1.523344 0.927034 -1.201895 9 1 0 0.097489 2.505682 0.131930 10 1 0 2.242316 1.214521 0.182253 11 1 0 2.242435 -1.214314 -0.182214 12 1 0 0.097716 -2.505667 -0.132034 13 1 0 -1.973669 -1.256697 -0.471693 14 1 0 -1.973760 1.256513 0.471757 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0702436 4.9939438 2.6246024 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7749451209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 0.000002 -0.000028 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.311391098350E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 1.0016 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 0.000414306 0.000542060 0.000158383 2 6 0.000413382 -0.000540856 -0.000156812 3 6 0.001833334 -0.000963361 0.000351146 4 6 -0.001683655 -0.000021258 -0.000588379 5 6 -0.001683674 0.000020286 0.000589048 6 6 0.001834206 0.000964520 -0.000352426 7 1 -0.000024377 0.000371885 0.000889085 8 1 -0.000023816 -0.000372267 -0.000888433 9 1 -0.000046511 -0.000643913 0.000036030 10 1 -0.000170705 -0.000148073 0.000170350 11 1 -0.000171182 0.000148272 -0.000171332 12 1 -0.000046621 0.000643866 -0.000034453 13 1 -0.000323080 0.000158338 -0.000663988 14 1 -0.000321605 -0.000159499 0.000661782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834206 RMS 0.000692907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184271 RMS 0.000506896 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.74D-04 DEPred=-6.62D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 8.4853D-01 2.3806D-01 Trust test= 8.67D-01 RLast= 7.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01159 0.01370 0.01587 0.01977 Eigenvalues --- 0.02005 0.02354 0.03592 0.03683 0.05360 Eigenvalues --- 0.05723 0.09635 0.09648 0.09928 0.12333 Eigenvalues --- 0.15976 0.15992 0.16000 0.16018 0.21314 Eigenvalues --- 0.21404 0.21999 0.24067 0.27491 0.27561 Eigenvalues --- 0.27616 0.28646 0.30089 0.33509 0.34214 Eigenvalues --- 0.34307 0.34317 0.34340 0.41497 0.54044 Eigenvalues --- 0.62197 RFO step: Lambda=-4.82344378D-05 EMin= 4.44121496D-03 Quartic linear search produced a step of -0.10209. Iteration 1 RMS(Cart)= 0.00641326 RMS(Int)= 0.00002085 Iteration 2 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91444 -0.00147 -0.00444 0.00187 -0.00257 2.91187 R2 2.83642 -0.00023 -0.00224 0.00277 0.00053 2.83694 R3 2.09888 0.00078 0.00081 0.00208 0.00288 2.10177 R4 2.09188 0.00053 0.00093 0.00113 0.00205 2.09393 R5 2.83642 -0.00023 -0.00224 0.00277 0.00052 2.83694 R6 2.09888 0.00078 0.00081 0.00207 0.00288 2.10176 R7 2.09189 0.00053 0.00093 0.00112 0.00204 2.09393 R8 2.53886 -0.00218 -0.00072 -0.00244 -0.00315 2.53572 R9 2.05696 -0.00064 0.00010 -0.00170 -0.00159 2.05537 R10 2.76872 -0.00134 -0.00091 -0.00213 -0.00303 2.76569 R11 2.05505 -0.00020 0.00025 -0.00078 -0.00052 2.05452 R12 2.53887 -0.00218 -0.00072 -0.00244 -0.00315 2.53572 R13 2.05505 -0.00020 0.00025 -0.00078 -0.00052 2.05452 R14 2.05696 -0.00064 0.00010 -0.00170 -0.00159 2.05537 A1 1.99246 -0.00030 0.00051 -0.00315 -0.00267 1.98979 A2 1.91352 -0.00014 -0.00031 -0.00069 -0.00098 1.91254 A3 1.91051 -0.00031 -0.00091 -0.00226 -0.00316 1.90735 A4 1.88181 0.00026 0.00022 0.00244 0.00267 1.88447 A5 1.91937 0.00026 0.00002 0.00043 0.00045 1.91982 A6 1.83979 0.00027 0.00048 0.00385 0.00433 1.84412 A7 1.99246 -0.00030 0.00051 -0.00315 -0.00267 1.98979 A8 1.91353 -0.00014 -0.00031 -0.00069 -0.00098 1.91255 A9 1.91050 -0.00031 -0.00091 -0.00225 -0.00316 1.90734 A10 1.88182 0.00026 0.00023 0.00243 0.00266 1.88448 A11 1.91935 0.00026 0.00002 0.00044 0.00046 1.91981 A12 1.83980 0.00027 0.00048 0.00385 0.00433 1.84412 A13 2.13493 0.00013 0.00028 -0.00029 -0.00003 2.13490 A14 2.01552 -0.00012 -0.00042 0.00027 -0.00015 2.01538 A15 2.13233 -0.00001 0.00015 0.00001 0.00016 2.13249 A16 2.10716 0.00012 -0.00057 0.00028 -0.00029 2.10686 A17 2.13428 -0.00001 0.00019 0.00020 0.00039 2.13467 A18 2.04174 -0.00010 0.00038 -0.00047 -0.00009 2.04165 A19 2.10716 0.00012 -0.00057 0.00028 -0.00029 2.10686 A20 2.04174 -0.00010 0.00038 -0.00047 -0.00009 2.04165 A21 2.13428 -0.00001 0.00019 0.00020 0.00039 2.13467 A22 2.13492 0.00013 0.00028 -0.00029 -0.00002 2.13490 A23 2.01553 -0.00012 -0.00042 0.00026 -0.00015 2.01538 A24 2.13233 -0.00001 0.00015 0.00001 0.00016 2.13249 D1 -0.47114 -0.00011 0.00080 -0.01460 -0.01378 -0.48492 D2 1.64204 -0.00007 0.00122 -0.01412 -0.01290 1.62915 D3 -2.63096 0.00001 0.00112 -0.01115 -0.01003 -2.64098 D4 1.64202 -0.00007 0.00121 -0.01411 -0.01289 1.62913 D5 -2.52798 -0.00004 0.00163 -0.01363 -0.01200 -2.53998 D6 -0.51780 0.00004 0.00153 -0.01066 -0.00913 -0.52693 D7 -2.63099 0.00001 0.00111 -0.01113 -0.01002 -2.64100 D8 -0.51780 0.00004 0.00153 -0.01066 -0.00913 -0.52693 D9 1.49239 0.00012 0.00143 -0.00768 -0.00626 1.48613 D10 0.33837 0.00020 -0.00034 0.01125 0.01091 0.34929 D11 -2.83332 0.00016 -0.00026 0.01079 0.01053 -2.82278 D12 -1.79229 0.00038 -0.00045 0.01243 0.01198 -1.78030 D13 1.31921 0.00035 -0.00037 0.01196 0.01160 1.33082 D14 2.49344 -0.00022 -0.00115 0.00631 0.00516 2.49860 D15 -0.67825 -0.00026 -0.00107 0.00585 0.00478 -0.67347 D16 0.33830 0.00020 -0.00035 0.01128 0.01093 0.34924 D17 -2.83339 0.00017 -0.00027 0.01082 0.01056 -2.82284 D18 -1.79238 0.00039 -0.00046 0.01247 0.01201 -1.78036 D19 1.31911 0.00035 -0.00038 0.01201 0.01164 1.33075 D20 2.49335 -0.00022 -0.00116 0.00635 0.00519 2.49853 D21 -0.67835 -0.00026 -0.00108 0.00589 0.00481 -0.67354 D22 -0.02353 -0.00005 -0.00061 -0.00192 -0.00252 -0.02605 D23 3.11439 0.00002 -0.00003 0.00177 0.00174 3.11613 D24 -3.13302 -0.00001 -0.00069 -0.00143 -0.00211 -3.13513 D25 0.00490 0.00006 -0.00011 0.00226 0.00215 0.00705 D26 -0.15232 -0.00004 0.00134 -0.00357 -0.00223 -0.15454 D27 2.99275 -0.00010 0.00079 -0.00707 -0.00628 2.98647 D28 2.99276 -0.00010 0.00080 -0.00707 -0.00627 2.98649 D29 -0.14536 -0.00017 0.00025 -0.01057 -0.01032 -0.15568 D30 -0.02360 -0.00005 -0.00062 -0.00189 -0.00250 -0.02610 D31 -3.13310 -0.00001 -0.00070 -0.00140 -0.00209 -3.13519 D32 3.11433 0.00002 -0.00004 0.00180 0.00177 3.11610 D33 0.00484 0.00006 -0.00011 0.00229 0.00218 0.00701 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.016538 0.001800 NO RMS Displacement 0.006420 0.001200 NO Predicted change in Energy=-3.299609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211468 -0.757115 0.143002 2 6 0 -1.211538 0.757013 -0.142963 3 6 0 0.119710 1.418336 0.067198 4 6 0 1.269911 0.727389 0.080401 5 6 0 1.269970 -0.727287 -0.080421 6 6 0 0.119825 -1.418327 -0.067220 7 1 0 -1.521906 -0.937652 1.195637 8 1 0 -1.522053 0.937533 -1.195575 9 1 0 0.092330 2.499918 0.178643 10 1 0 2.235856 1.209372 0.209480 11 1 0 2.235953 -1.209190 -0.209514 12 1 0 0.092528 -2.499906 -0.178715 13 1 0 -1.981667 -1.248027 -0.484371 14 1 0 -1.981739 1.247860 0.484462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540896 0.000000 3 C 2.551542 1.501245 0.000000 4 C 2.892216 2.491657 1.341843 0.000000 5 C 2.491655 2.892220 2.438972 1.463539 0.000000 6 C 1.501245 2.551543 2.839846 2.438973 1.341843 7 H 1.112207 2.181758 3.085280 3.436619 3.076873 8 H 2.181761 1.112205 2.126300 3.076904 3.436653 9 H 3.508478 2.200277 1.087653 2.130307 3.445113 10 H 3.969324 3.494763 2.131193 1.087207 2.183490 11 H 3.494761 3.969330 3.385106 2.183490 1.087207 12 H 2.200280 3.508474 3.926045 3.445113 2.130307 13 H 1.108060 2.174821 3.439404 3.846296 3.317753 14 H 2.174818 1.108062 2.149247 3.317738 3.846285 6 7 8 9 10 6 C 0.000000 7 H 2.126296 0.000000 8 H 3.085292 3.038784 0.000000 9 H 3.926048 3.931529 2.633582 0.000000 10 H 3.385108 4.438805 4.021188 2.502232 0.000000 11 H 2.131193 4.021155 4.438845 4.301543 2.454587 12 H 1.087653 2.633606 3.931521 5.012579 4.301546 13 H 2.149252 1.769220 2.343870 4.334529 4.930288 14 H 3.439401 2.343859 1.769220 2.441913 4.226725 11 12 13 14 11 H 0.000000 12 H 2.502233 0.000000 13 H 4.226745 2.441908 0.000000 14 H 4.930276 4.334528 2.677328 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206660 -0.754555 0.155819 2 6 0 -1.206699 0.754499 -0.155811 3 6 0 0.124558 1.419271 0.043109 4 6 0 1.274747 0.728627 0.068057 5 6 0 1.274781 -0.728569 -0.068046 6 6 0 0.124624 -1.419266 -0.043130 7 1 0 -1.517115 -0.917190 1.211363 8 1 0 -1.517197 0.917127 -1.211341 9 1 0 0.097196 2.502590 0.136176 10 1 0 2.240698 1.212716 0.188947 11 1 0 2.240758 -1.212612 -0.188926 12 1 0 0.097309 -2.502581 -0.136247 13 1 0 -1.976860 -1.256034 -0.463140 14 1 0 -1.976900 1.255941 0.463180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0817976 4.9964713 2.6305328 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8290141393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000379 0.000001 0.000012 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.311001611972E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0016 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 -0.000052585 -0.000191665 0.000131839 2 6 -0.000052999 0.000191633 -0.000130739 3 6 -0.000258760 0.000239816 0.000005432 4 6 0.000076969 0.000097394 -0.000031769 5 6 0.000077063 -0.000097555 0.000031808 6 6 -0.000259054 -0.000239214 -0.000005847 7 1 0.000250041 0.000173474 -0.000013128 8 1 0.000250134 -0.000173610 0.000012443 9 1 -0.000116345 -0.000122181 0.000045675 10 1 0.000096743 0.000025253 0.000098238 11 1 0.000096624 -0.000025181 -0.000098653 12 1 -0.000116437 0.000121973 -0.000044702 13 1 0.000004289 0.000040656 -0.000030969 14 1 0.000004318 -0.000040792 0.000030372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259054 RMS 0.000127846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287573 RMS 0.000092352 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.89D-05 DEPred=-3.30D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 8.4853D-01 1.5222D-01 Trust test= 1.18D+00 RLast= 5.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00297 0.01161 0.01340 0.01588 0.01962 Eigenvalues --- 0.02021 0.02355 0.03614 0.03667 0.05376 Eigenvalues --- 0.05522 0.09539 0.09609 0.09798 0.12306 Eigenvalues --- 0.15970 0.15992 0.16000 0.16004 0.21284 Eigenvalues --- 0.21508 0.21999 0.23595 0.27491 0.27616 Eigenvalues --- 0.27666 0.28708 0.30082 0.33937 0.34232 Eigenvalues --- 0.34307 0.34317 0.37529 0.41813 0.54030 Eigenvalues --- 0.70590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.49154596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25645 -0.25645 Iteration 1 RMS(Cart)= 0.01154843 RMS(Int)= 0.00006806 Iteration 2 RMS(Cart)= 0.00008034 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91187 -0.00006 -0.00066 0.00062 -0.00006 2.91181 R2 2.83694 -0.00019 0.00013 -0.00005 0.00008 2.83702 R3 2.10177 -0.00011 0.00074 -0.00067 0.00007 2.10184 R4 2.09393 0.00000 0.00053 -0.00034 0.00019 2.09412 R5 2.83694 -0.00019 0.00013 -0.00005 0.00008 2.83702 R6 2.10176 -0.00011 0.00074 -0.00066 0.00008 2.10184 R7 2.09393 0.00000 0.00052 -0.00034 0.00018 2.09412 R8 2.53572 0.00023 -0.00081 0.00047 -0.00033 2.53539 R9 2.05537 -0.00011 -0.00041 -0.00073 -0.00114 2.05423 R10 2.76569 0.00029 -0.00078 0.00128 0.00052 2.76621 R11 2.05452 0.00011 -0.00013 0.00020 0.00007 2.05459 R12 2.53572 0.00023 -0.00081 0.00047 -0.00033 2.53539 R13 2.05452 0.00011 -0.00013 0.00020 0.00007 2.05459 R14 2.05537 -0.00011 -0.00041 -0.00073 -0.00114 2.05423 A1 1.98979 0.00010 -0.00068 -0.00233 -0.00310 1.98669 A2 1.91254 -0.00009 -0.00025 -0.00062 -0.00086 1.91169 A3 1.90735 -0.00006 -0.00081 -0.00014 -0.00093 1.90642 A4 1.88447 0.00000 0.00068 -0.00005 0.00065 1.88512 A5 1.91982 -0.00006 0.00012 0.00060 0.00074 1.92056 A6 1.84412 0.00012 0.00111 0.00295 0.00405 1.84817 A7 1.98979 0.00010 -0.00068 -0.00233 -0.00310 1.98669 A8 1.91255 -0.00009 -0.00025 -0.00063 -0.00086 1.91169 A9 1.90734 -0.00006 -0.00081 -0.00014 -0.00093 1.90642 A10 1.88448 0.00000 0.00068 -0.00006 0.00064 1.88513 A11 1.91981 -0.00006 0.00012 0.00061 0.00075 1.92056 A12 1.84412 0.00012 0.00111 0.00295 0.00405 1.84817 A13 2.13490 -0.00006 -0.00001 -0.00167 -0.00172 2.13318 A14 2.01538 -0.00008 -0.00004 -0.00002 -0.00004 2.01534 A15 2.13249 0.00015 0.00004 0.00168 0.00174 2.13423 A16 2.10686 -0.00005 -0.00008 -0.00046 -0.00056 2.10631 A17 2.13467 0.00004 0.00010 0.00044 0.00055 2.13522 A18 2.04165 0.00001 -0.00002 0.00002 0.00000 2.04165 A19 2.10686 -0.00005 -0.00008 -0.00046 -0.00056 2.10631 A20 2.04165 0.00001 -0.00002 0.00002 0.00000 2.04165 A21 2.13467 0.00004 0.00010 0.00044 0.00055 2.13522 A22 2.13490 -0.00006 -0.00001 -0.00167 -0.00172 2.13318 A23 2.01538 -0.00008 -0.00004 -0.00003 -0.00004 2.01534 A24 2.13249 0.00015 0.00004 0.00168 0.00174 2.13423 D1 -0.48492 -0.00011 -0.00353 -0.02038 -0.02391 -0.50883 D2 1.62915 -0.00011 -0.00331 -0.02251 -0.02582 1.60332 D3 -2.64098 -0.00005 -0.00257 -0.01940 -0.02197 -2.66295 D4 1.62913 -0.00011 -0.00331 -0.02250 -0.02581 1.60332 D5 -2.53998 -0.00011 -0.00308 -0.02463 -0.02772 -2.56771 D6 -0.52693 -0.00006 -0.00234 -0.02152 -0.02387 -0.55080 D7 -2.64100 -0.00005 -0.00257 -0.01939 -0.02195 -2.66295 D8 -0.52693 -0.00006 -0.00234 -0.02152 -0.02387 -0.55080 D9 1.48613 0.00000 -0.00161 -0.01842 -0.02001 1.46611 D10 0.34929 0.00003 0.00280 0.01387 0.01666 0.36594 D11 -2.82278 0.00005 0.00270 0.01337 0.01606 -2.80672 D12 -1.78030 0.00008 0.00307 0.01624 0.01932 -1.76098 D13 1.33082 0.00010 0.00298 0.01575 0.01873 1.34955 D14 2.49860 -0.00002 0.00132 0.01245 0.01376 2.51235 D15 -0.67347 0.00000 0.00122 0.01195 0.01317 -0.66031 D16 0.34924 0.00003 0.00280 0.01390 0.01669 0.36593 D17 -2.82284 0.00005 0.00271 0.01341 0.01611 -2.80673 D18 -1.78036 0.00008 0.00308 0.01628 0.01937 -1.76099 D19 1.33075 0.00010 0.00298 0.01579 0.01878 1.34953 D20 2.49853 -0.00002 0.00133 0.01249 0.01381 2.51234 D21 -0.67354 0.00000 0.00123 0.01200 0.01322 -0.66032 D22 -0.02605 0.00003 -0.00065 0.00064 -0.00001 -0.02606 D23 3.11613 0.00003 0.00045 0.00056 0.00101 3.11714 D24 -3.13513 0.00001 -0.00054 0.00120 0.00066 -3.13448 D25 0.00705 0.00001 0.00055 0.00112 0.00167 0.00873 D26 -0.15454 -0.00004 -0.00057 -0.00883 -0.00940 -0.16394 D27 2.98647 -0.00005 -0.00161 -0.00874 -0.01035 2.97612 D28 2.98649 -0.00005 -0.00161 -0.00876 -0.01036 2.97612 D29 -0.15568 -0.00006 -0.00265 -0.00867 -0.01132 -0.16700 D30 -0.02610 0.00003 -0.00064 0.00068 0.00003 -0.02607 D31 -3.13519 0.00001 -0.00054 0.00124 0.00070 -3.13449 D32 3.11610 0.00003 0.00045 0.00059 0.00104 3.11714 D33 0.00701 0.00002 0.00056 0.00115 0.00171 0.00872 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.034205 0.001800 NO RMS Displacement 0.011561 0.001200 NO Predicted change in Energy=-1.450859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210693 -0.755815 0.149635 2 6 0 -1.210760 0.755714 -0.149593 3 6 0 0.118319 1.417877 0.071652 4 6 0 1.268321 0.726947 0.085486 5 6 0 1.268378 -0.726843 -0.085521 6 6 0 0.118433 -1.417867 -0.071658 7 1 0 -1.507341 -0.925361 1.208099 8 1 0 -1.507462 0.925238 -1.208045 9 1 0 0.088548 2.498093 0.189650 10 1 0 2.233856 1.207398 0.223350 11 1 0 2.233949 -1.207214 -0.223416 12 1 0 0.088747 -2.498085 -0.189665 13 1 0 -1.988248 -1.249843 -0.466290 14 1 0 -1.988332 1.249677 0.466361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540863 0.000000 3 C 2.548977 1.501285 0.000000 4 C 2.889326 2.490367 1.341671 0.000000 5 C 2.490367 2.889326 2.438680 1.463813 0.000000 6 C 1.501286 2.548977 2.839363 2.438681 1.341671 7 H 1.112247 2.181124 3.070024 3.419748 3.068791 8 H 2.181125 1.112245 2.126847 3.068796 3.419754 9 H 3.503933 2.199812 1.087050 2.130651 3.444986 10 H 3.965420 3.494064 2.131388 1.087244 2.183767 11 H 3.494064 3.965420 3.384384 2.183767 1.087244 12 H 2.199812 3.503931 3.924782 3.444986 2.130650 13 H 1.108161 2.174177 3.441472 3.849336 3.320260 14 H 2.174175 1.108160 2.149899 3.320256 3.849333 6 7 8 9 10 6 C 0.000000 7 H 2.126847 0.000000 8 H 3.070025 3.043430 0.000000 9 H 3.924783 3.912051 2.640961 0.000000 10 H 3.384385 4.417573 4.015715 2.503872 0.000000 11 H 2.131387 4.015709 4.417579 4.301473 2.455596 12 H 1.087049 2.640966 3.912048 5.010556 4.301474 13 H 2.149900 1.772044 2.347835 4.334785 4.933538 14 H 3.441470 2.347833 1.772042 2.438964 4.229388 11 12 13 14 11 H 0.000000 12 H 2.503872 0.000000 13 H 4.229391 2.438963 0.000000 14 H 4.933535 4.334783 2.667852 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205402 -0.752766 0.164030 2 6 0 -1.205400 0.752769 -0.164028 3 6 0 0.123703 1.418982 0.044544 4 6 0 1.273675 0.728394 0.071598 5 6 0 1.273673 -0.728398 -0.071596 6 6 0 0.123699 -1.418982 -0.044549 7 1 0 -1.502074 -0.902042 1.225536 8 1 0 -1.502079 0.902047 -1.225531 9 1 0 0.093976 2.501258 0.141877 10 1 0 2.239229 1.211352 0.200272 11 1 0 2.239226 -1.211357 -0.200269 12 1 0 0.093969 -2.501256 -0.141892 13 1 0 -1.982969 -1.258441 -0.442355 14 1 0 -1.982962 1.258444 0.442361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833963 5.0005163 2.6354223 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8597678872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000670 0.000001 0.000012 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310766356234E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0016 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 -0.000137247 -0.000051495 -0.000065261 2 6 -0.000137167 0.000051189 0.000065387 3 6 -0.000460864 0.000283089 -0.000100450 4 6 0.000381669 -0.000022341 0.000020047 5 6 0.000381749 0.000022492 -0.000020175 6 6 -0.000461125 -0.000282861 0.000100609 7 1 0.000146977 -0.000001349 -0.000155978 8 1 0.000146916 0.000001337 0.000155422 9 1 -0.000010727 0.000135948 0.000088101 10 1 0.000068219 0.000017974 0.000047029 11 1 0.000068316 -0.000018033 -0.000047059 12 1 -0.000010716 -0.000136267 -0.000087976 13 1 0.000012186 -0.000012392 0.000238200 14 1 0.000011814 0.000012710 -0.000237897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461125 RMS 0.000170633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535520 RMS 0.000117876 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 1 2 3 4 5 DE= -2.35D-05 DEPred=-1.45D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 9.46D-02 DXNew= 8.4853D-01 2.8373D-01 Trust test= 1.62D+00 RLast= 9.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00094 0.01162 0.01334 0.01590 0.01972 Eigenvalues --- 0.02027 0.02355 0.03636 0.03895 0.05388 Eigenvalues --- 0.06050 0.09571 0.09623 0.10317 0.12276 Eigenvalues --- 0.15967 0.15992 0.16000 0.16253 0.21226 Eigenvalues --- 0.21393 0.21999 0.24390 0.27491 0.27616 Eigenvalues --- 0.27650 0.28714 0.30073 0.34228 0.34307 Eigenvalues --- 0.34317 0.34958 0.38172 0.42235 0.54013 Eigenvalues --- 0.77780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.49801097D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.88217 -2.20365 0.32148 Iteration 1 RMS(Cart)= 0.02728208 RMS(Int)= 0.00038825 Iteration 2 RMS(Cart)= 0.00045100 RMS(Int)= 0.00012339 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91181 0.00019 0.00071 -0.00015 0.00045 2.91225 R2 2.83702 0.00004 -0.00003 0.00139 0.00132 2.83834 R3 2.10184 -0.00019 -0.00079 -0.00008 -0.00087 2.10097 R4 2.09412 -0.00014 -0.00030 -0.00081 -0.00111 2.09301 R5 2.83702 0.00004 -0.00002 0.00139 0.00132 2.83834 R6 2.10184 -0.00019 -0.00078 -0.00008 -0.00087 2.10097 R7 2.09412 -0.00013 -0.00031 -0.00080 -0.00111 2.09300 R8 2.53539 0.00054 0.00040 -0.00002 0.00043 2.53582 R9 2.05423 0.00014 -0.00163 0.00057 -0.00106 2.05316 R10 2.76621 0.00029 0.00195 -0.00079 0.00126 2.76746 R11 2.05459 0.00007 0.00030 -0.00039 -0.00009 2.05450 R12 2.53539 0.00054 0.00040 -0.00002 0.00043 2.53582 R13 2.05459 0.00007 0.00030 -0.00039 -0.00009 2.05450 R14 2.05423 0.00015 -0.00163 0.00057 -0.00106 2.05316 A1 1.98669 0.00009 -0.00498 -0.00200 -0.00749 1.97920 A2 1.91169 0.00000 -0.00130 0.00050 -0.00071 1.91097 A3 1.90642 0.00004 -0.00073 0.00132 0.00077 1.90719 A4 1.88512 -0.00006 0.00037 -0.00036 0.00014 1.88527 A5 1.92056 -0.00006 0.00125 0.00220 0.00360 1.92416 A6 1.84817 -0.00003 0.00623 -0.00168 0.00449 1.85266 A7 1.98669 0.00009 -0.00498 -0.00200 -0.00749 1.97921 A8 1.91169 0.00000 -0.00131 0.00050 -0.00072 1.91097 A9 1.90642 0.00004 -0.00073 0.00132 0.00078 1.90720 A10 1.88513 -0.00006 0.00036 -0.00036 0.00013 1.88526 A11 1.92056 -0.00006 0.00126 0.00220 0.00361 1.92417 A12 1.84817 -0.00003 0.00623 -0.00168 0.00449 1.85266 A13 2.13318 -0.00006 -0.00323 -0.00121 -0.00473 2.12845 A14 2.01534 0.00003 -0.00003 0.00172 0.00184 2.01718 A15 2.13423 0.00003 0.00323 -0.00049 0.00288 2.13711 A16 2.10631 -0.00003 -0.00095 0.00001 -0.00109 2.10522 A17 2.13522 0.00003 0.00091 0.00026 0.00124 2.13647 A18 2.04165 0.00000 0.00004 -0.00027 -0.00016 2.04149 A19 2.10631 -0.00003 -0.00095 0.00001 -0.00109 2.10522 A20 2.04165 0.00000 0.00004 -0.00027 -0.00016 2.04149 A21 2.13522 0.00003 0.00091 0.00026 0.00124 2.13647 A22 2.13318 -0.00006 -0.00323 -0.00122 -0.00472 2.12845 A23 2.01534 0.00003 -0.00003 0.00173 0.00183 2.01717 A24 2.13423 0.00003 0.00323 -0.00049 0.00288 2.13711 D1 -0.50883 -0.00005 -0.04057 -0.01397 -0.05452 -0.56335 D2 1.60332 -0.00005 -0.04445 -0.01543 -0.05992 1.54341 D3 -2.66295 -0.00007 -0.03812 -0.01642 -0.05450 -2.71746 D4 1.60332 -0.00005 -0.04443 -0.01543 -0.05990 1.54342 D5 -2.56771 -0.00006 -0.04832 -0.01689 -0.06530 -2.63301 D6 -0.55080 -0.00008 -0.04199 -0.01788 -0.05989 -0.61068 D7 -2.66295 -0.00007 -0.03810 -0.01642 -0.05448 -2.71744 D8 -0.55080 -0.00008 -0.04199 -0.01788 -0.05988 -0.61068 D9 1.46611 -0.00009 -0.03566 -0.01887 -0.05447 1.41164 D10 0.36594 -0.00001 0.02784 0.01017 0.03794 0.40388 D11 -2.80672 0.00002 0.02685 0.01081 0.03761 -2.76910 D12 -1.76098 -0.00003 0.03251 0.01111 0.04363 -1.71735 D13 1.34955 0.00000 0.03152 0.01175 0.04330 1.39285 D14 2.51235 0.00007 0.02424 0.01214 0.03629 2.54864 D15 -0.66031 0.00010 0.02325 0.01278 0.03596 -0.62434 D16 0.36593 -0.00001 0.02791 0.01017 0.03800 0.40393 D17 -2.80673 0.00002 0.02692 0.01080 0.03768 -2.76905 D18 -1.76099 -0.00003 0.03260 0.01111 0.04371 -1.71728 D19 1.34953 0.00000 0.03161 0.01174 0.04339 1.39292 D20 2.51234 0.00007 0.02432 0.01213 0.03637 2.54871 D21 -0.66032 0.00010 0.02334 0.01277 0.03604 -0.62427 D22 -0.02606 0.00002 0.00080 -0.00097 -0.00019 -0.02625 D23 3.11714 0.00003 0.00134 0.00042 0.00177 3.11892 D24 -3.13448 -0.00001 0.00192 -0.00168 0.00019 -3.13429 D25 0.00873 -0.00001 0.00246 -0.00029 0.00215 0.01088 D26 -0.16394 -0.00002 -0.01697 -0.00417 -0.02112 -0.18506 D27 2.97612 -0.00002 -0.01747 -0.00550 -0.02296 2.95316 D28 2.97612 -0.00002 -0.01749 -0.00549 -0.02297 2.95315 D29 -0.16700 -0.00003 -0.01798 -0.00682 -0.02482 -0.19182 D30 -0.02607 0.00002 0.00087 -0.00098 -0.00013 -0.02620 D31 -3.13449 -0.00001 0.00199 -0.00169 0.00025 -3.13423 D32 3.11714 0.00003 0.00139 0.00042 0.00182 3.11896 D33 0.00872 -0.00001 0.00251 -0.00029 0.00220 0.01092 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.088160 0.001800 NO RMS Displacement 0.027350 0.001200 NO Predicted change in Energy=-2.106102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209199 -0.752796 0.164699 2 6 0 -1.209263 0.752698 -0.164654 3 6 0 0.114841 1.417369 0.082159 4 6 0 1.264717 0.725814 0.097157 5 6 0 1.264772 -0.725707 -0.097217 6 6 0 0.114955 -1.417359 -0.082139 7 1 0 -1.472848 -0.898404 1.234911 8 1 0 -1.472927 0.898276 -1.234869 9 1 0 0.080909 2.494984 0.216505 10 1 0 2.229215 1.202228 0.254539 11 1 0 2.229301 -1.202041 -0.254654 12 1 0 0.081111 -2.494983 -0.216433 13 1 0 -2.004883 -1.254912 -0.419669 14 1 0 -2.004986 1.254750 0.419709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541098 0.000000 3 C 2.543524 1.501984 0.000000 4 C 2.882900 2.487940 1.341898 0.000000 5 C 2.487944 2.882894 2.438707 1.464477 0.000000 6 C 1.501985 2.543523 2.839486 2.438707 1.341898 7 H 1.111785 2.180458 3.035194 3.380359 3.049418 8 H 2.180454 1.111787 2.127211 3.049382 3.380321 9 H 3.495016 2.201224 1.086486 2.132043 3.445693 10 H 3.956373 3.492984 2.132271 1.087197 2.184220 11 H 3.492987 3.956365 3.383149 2.184220 1.087197 12 H 2.201222 3.495022 3.923875 3.445692 2.132042 13 H 1.107573 2.174521 3.447629 3.857547 3.327864 14 H 2.174522 1.107570 2.152685 3.327878 3.857556 6 7 8 9 10 6 C 0.000000 7 H 2.127218 0.000000 8 H 3.035181 3.054157 0.000000 9 H 3.923873 3.868642 2.659016 0.000000 10 H 3.383148 4.367958 4.002072 2.507565 0.000000 11 H 2.132271 4.002112 4.367911 4.301810 2.457598 12 H 1.086487 2.658994 3.868650 5.008713 4.301806 13 H 2.152680 1.774203 2.362996 4.337852 4.941628 14 H 3.447633 2.363006 1.774201 2.435248 4.237748 11 12 13 14 11 H 0.000000 12 H 2.507564 0.000000 13 H 4.237728 2.435252 0.000000 14 H 4.941637 4.337854 2.646310 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202658 -0.748528 0.182767 2 6 0 -1.202615 0.748590 -0.182775 3 6 0 0.121529 1.418930 0.047975 4 6 0 1.271359 0.727860 0.079661 5 6 0 1.271320 -0.727924 -0.079671 6 6 0 0.121457 -1.418936 -0.047953 7 1 0 -1.466338 -0.868282 1.256172 8 1 0 -1.466248 0.868350 -1.256193 9 1 0 0.087667 2.499471 0.156309 10 1 0 2.235886 1.207865 0.225536 11 1 0 2.235820 -1.207979 -0.225562 12 1 0 0.087543 -2.499481 -0.156236 13 1 0 -1.998364 -1.264530 -0.389346 14 1 0 -1.998316 1.264634 0.389301 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0838487 5.0079547 2.6455493 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9120139264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001547 0.000001 0.000012 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310507465011E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0016 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 0.000190609 0.000267999 -0.000361271 2 6 0.000190954 -0.000268514 0.000359988 3 6 -0.000515917 0.000056967 -0.000148937 4 6 0.000338520 -0.000031245 0.000088566 5 6 0.000338370 0.000031608 -0.000088846 6 6 -0.000516222 -0.000057183 0.000149585 7 1 -0.000103834 -0.000201668 -0.000044311 8 1 -0.000104144 0.000201759 0.000044623 9 1 0.000090230 0.000227979 0.000079845 10 1 0.000021378 0.000044089 -0.000047987 11 1 0.000021590 -0.000044236 0.000048591 12 1 0.000090261 -0.000227966 -0.000080839 13 1 -0.000020689 -0.000094524 0.000326890 14 1 -0.000021105 0.000094937 -0.000325899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516222 RMS 0.000206377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395044 RMS 0.000108228 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 1 2 3 4 5 6 DE= -2.59D-05 DEPred=-2.11D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8023D-01 Trust test= 1.23D+00 RLast= 2.27D-01 DXMaxT set to 6.80D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.01165 0.01343 0.01594 0.01991 Eigenvalues --- 0.02029 0.02357 0.03678 0.03977 0.05406 Eigenvalues --- 0.06388 0.09495 0.09551 0.10627 0.12212 Eigenvalues --- 0.15991 0.15996 0.16000 0.16461 0.21078 Eigenvalues --- 0.21247 0.21999 0.24410 0.27491 0.27616 Eigenvalues --- 0.27697 0.28747 0.30053 0.34223 0.34307 Eigenvalues --- 0.34317 0.35215 0.37924 0.42785 0.53973 Eigenvalues --- 0.71745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.55620769D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40060 -1.36081 0.95685 0.00336 Iteration 1 RMS(Cart)= 0.00127424 RMS(Int)= 0.00006043 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00006041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91225 0.00014 0.00025 -0.00047 -0.00017 2.91209 R2 2.83834 -0.00001 0.00045 -0.00071 -0.00023 2.83811 R3 2.10097 0.00001 -0.00043 0.00073 0.00030 2.10127 R4 2.09301 -0.00011 -0.00063 0.00019 -0.00044 2.09257 R5 2.83834 -0.00001 0.00045 -0.00071 -0.00023 2.83811 R6 2.10097 0.00001 -0.00043 0.00072 0.00029 2.10127 R7 2.09300 -0.00011 -0.00063 0.00019 -0.00044 2.09257 R8 2.53582 0.00039 0.00050 -0.00004 0.00043 2.53625 R9 2.05316 0.00023 0.00067 -0.00008 0.00060 2.05376 R10 2.76746 0.00018 0.00002 0.00038 0.00035 2.76781 R11 2.05450 0.00003 -0.00010 0.00010 0.00000 2.05451 R12 2.53582 0.00040 0.00050 -0.00004 0.00043 2.53625 R13 2.05450 0.00003 -0.00010 0.00010 0.00000 2.05451 R14 2.05316 0.00023 0.00067 -0.00008 0.00060 2.05376 A1 1.97920 0.00006 -0.00001 -0.00016 0.00007 1.97928 A2 1.91097 0.00009 0.00054 0.00041 0.00090 1.91188 A3 1.90719 0.00011 0.00121 0.00049 0.00162 1.90881 A4 1.88527 -0.00007 -0.00058 0.00002 -0.00062 1.88465 A5 1.92416 -0.00005 0.00073 0.00004 0.00070 1.92486 A6 1.85266 -0.00016 -0.00211 -0.00085 -0.00292 1.84974 A7 1.97921 0.00006 -0.00001 -0.00016 0.00007 1.97928 A8 1.91097 0.00009 0.00054 0.00041 0.00091 1.91187 A9 1.90720 0.00011 0.00121 0.00049 0.00162 1.90881 A10 1.88526 -0.00007 -0.00058 0.00002 -0.00061 1.88464 A11 1.92417 -0.00005 0.00073 0.00003 0.00070 1.92486 A12 1.85266 -0.00016 -0.00210 -0.00085 -0.00292 1.84974 A13 2.12845 -0.00001 -0.00024 -0.00018 -0.00028 2.12817 A14 2.01718 0.00011 0.00077 0.00026 0.00097 2.01814 A15 2.13711 -0.00010 -0.00052 -0.00009 -0.00068 2.13643 A16 2.10522 -0.00004 0.00010 -0.00019 -0.00002 2.10520 A17 2.13647 -0.00001 -0.00003 -0.00012 -0.00019 2.13628 A18 2.04149 0.00005 -0.00007 0.00031 0.00021 2.04170 A19 2.10522 -0.00004 0.00010 -0.00019 -0.00002 2.10520 A20 2.04149 0.00005 -0.00007 0.00031 0.00021 2.04170 A21 2.13647 -0.00001 -0.00003 -0.00012 -0.00019 2.13628 A22 2.12845 -0.00001 -0.00024 -0.00018 -0.00028 2.12817 A23 2.01717 0.00011 0.00078 0.00026 0.00097 2.01814 A24 2.13711 -0.00010 -0.00052 -0.00009 -0.00068 2.13643 D1 -0.56335 0.00001 0.00116 -0.00219 -0.00104 -0.56439 D2 1.54341 0.00003 0.00083 -0.00197 -0.00113 1.54228 D3 -2.71746 -0.00006 -0.00071 -0.00248 -0.00321 -2.72067 D4 1.54342 0.00003 0.00083 -0.00198 -0.00114 1.54229 D5 -2.63301 0.00004 0.00050 -0.00176 -0.00122 -2.63423 D6 -0.61068 -0.00004 -0.00104 -0.00227 -0.00330 -0.61399 D7 -2.71744 -0.00006 -0.00071 -0.00249 -0.00322 -2.72066 D8 -0.61068 -0.00004 -0.00104 -0.00227 -0.00331 -0.61399 D9 1.41164 -0.00012 -0.00258 -0.00278 -0.00539 1.40625 D10 0.40388 -0.00003 -0.00083 0.00158 0.00079 0.40467 D11 -2.76910 -0.00001 -0.00039 0.00138 0.00101 -2.76810 D12 -1.71735 -0.00013 -0.00111 0.00115 0.00003 -1.71732 D13 1.39285 -0.00011 -0.00068 0.00095 0.00025 1.39310 D14 2.54864 0.00012 0.00131 0.00213 0.00348 2.55213 D15 -0.62434 0.00014 0.00175 0.00193 0.00370 -0.62064 D16 0.40393 -0.00003 -0.00084 0.00157 0.00076 0.40469 D17 -2.76905 -0.00001 -0.00041 0.00137 0.00098 -2.76807 D18 -1.71728 -0.00013 -0.00113 0.00113 -0.00001 -1.71729 D19 1.39292 -0.00011 -0.00069 0.00093 0.00021 1.39313 D20 2.54871 0.00012 0.00129 0.00211 0.00345 2.55215 D21 -0.62427 0.00014 0.00173 0.00191 0.00367 -0.62061 D22 -0.02625 0.00000 -0.00006 -0.00031 -0.00036 -0.02661 D23 3.11892 -0.00001 -0.00027 -0.00089 -0.00116 3.11775 D24 -3.13429 -0.00002 -0.00055 -0.00010 -0.00063 -3.13492 D25 0.01088 -0.00003 -0.00075 -0.00068 -0.00143 0.00945 D26 -0.18506 0.00002 0.00057 -0.00038 0.00018 -0.18488 D27 2.95316 0.00003 0.00076 0.00017 0.00093 2.95409 D28 2.95315 0.00003 0.00077 0.00017 0.00094 2.95409 D29 -0.19182 0.00004 0.00096 0.00072 0.00169 -0.19013 D30 -0.02620 0.00000 -0.00007 -0.00033 -0.00039 -0.02659 D31 -3.13423 -0.00002 -0.00056 -0.00011 -0.00066 -3.13489 D32 3.11896 -0.00001 -0.00028 -0.00091 -0.00119 3.11777 D33 0.01092 -0.00003 -0.00077 -0.00069 -0.00145 0.00947 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.005846 0.001800 NO RMS Displacement 0.001274 0.001200 NO Predicted change in Energy=-1.340919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209073 -0.752735 0.164773 2 6 0 -1.209140 0.752636 -0.164731 3 6 0 0.114615 1.417526 0.082620 4 6 0 1.264707 0.725879 0.097358 5 6 0 1.264763 -0.725774 -0.097408 6 6 0 0.114729 -1.417516 -0.082614 7 1 0 -1.472044 -0.899204 1.235197 8 1 0 -1.472145 0.899080 -1.235151 9 1 0 0.081341 2.495360 0.217919 10 1 0 2.229181 1.202564 0.254078 11 1 0 2.229269 -1.202380 -0.254168 12 1 0 0.081541 -2.495356 -0.217886 13 1 0 -2.005967 -1.255922 -0.416575 14 1 0 -2.006063 1.255758 0.416631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541011 0.000000 3 C 2.543410 1.501861 0.000000 4 C 2.882783 2.487835 1.342127 0.000000 5 C 2.487837 2.882780 2.439054 1.464661 0.000000 6 C 1.501861 2.543409 2.839852 2.439053 1.342126 7 H 1.111942 2.181168 3.035319 3.380146 3.048939 8 H 2.181166 1.111943 2.126761 3.048924 3.380129 9 H 3.495442 2.202010 1.086802 2.132124 3.446102 10 H 3.956357 3.492833 2.132368 1.087198 2.184521 11 H 3.492834 3.956354 3.383651 2.184521 1.087197 12 H 2.202008 3.495445 3.924543 3.446102 2.132123 13 H 1.107340 2.175469 3.448679 3.858624 3.328754 14 H 2.175470 1.107339 2.152906 3.328760 3.858628 6 7 8 9 10 6 C 0.000000 7 H 2.126764 0.000000 8 H 3.035313 3.055560 0.000000 9 H 3.924542 3.869228 2.659482 0.000000 10 H 3.383650 4.367962 4.001214 2.507158 0.000000 11 H 2.132368 4.001231 4.367943 4.302295 2.458063 12 H 1.086802 2.659470 3.869233 5.009707 4.302292 13 H 2.152904 1.772195 2.366235 4.339534 4.942713 14 H 3.448680 2.366240 1.772194 2.435848 4.238695 11 12 13 14 11 H 0.000000 12 H 2.507157 0.000000 13 H 4.238687 2.435850 0.000000 14 H 4.942717 4.339534 2.646275 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202496 -0.748462 0.182925 2 6 0 -1.202477 0.748490 -0.182929 3 6 0 0.121308 1.419104 0.048278 4 6 0 1.271364 0.727957 0.079779 5 6 0 1.271347 -0.727986 -0.079784 6 6 0 0.121276 -1.419107 -0.048269 7 1 0 -1.465494 -0.868959 1.256577 8 1 0 -1.465455 0.868989 -1.256586 9 1 0 0.088089 2.499900 0.157441 10 1 0 2.235859 1.208246 0.224931 11 1 0 2.235830 -1.208298 -0.224941 12 1 0 0.088033 -2.499904 -0.157406 13 1 0 -1.999406 -1.265535 -0.386086 14 1 0 -1.999384 1.265582 0.386066 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0825964 5.0082243 2.6452757 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9064511418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000001 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310469070031E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-08 -V/T= 1.0016 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 0.000105969 0.000194039 -0.000127552 2 6 0.000106191 -0.000194109 0.000126932 3 6 -0.000186525 0.000006463 -0.000035247 4 6 0.000126386 -0.000048214 0.000009488 5 6 0.000126402 0.000048462 -0.000009619 6 6 -0.000186586 -0.000006916 0.000035747 7 1 -0.000039801 -0.000044832 -0.000010285 8 1 -0.000039888 0.000044907 0.000010507 9 1 0.000026844 0.000053173 0.000028986 10 1 0.000007627 0.000009724 -0.000017083 11 1 0.000007705 -0.000009747 0.000017305 12 1 0.000026866 -0.000053109 -0.000029563 13 1 -0.000040531 -0.000024086 0.000093826 14 1 -0.000040658 0.000024244 -0.000093442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194109 RMS 0.000081410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134981 RMS 0.000034593 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 1 2 3 4 5 6 7 DE= -3.84D-06 DEPred=-1.34D-06 R= 2.86D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.1440D+00 3.9627D-02 Trust test= 2.86D+00 RLast= 1.32D-02 DXMaxT set to 6.80D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.01165 0.01324 0.01593 0.01831 Eigenvalues --- 0.02029 0.02356 0.03483 0.03671 0.04651 Eigenvalues --- 0.05400 0.09383 0.09504 0.09627 0.12217 Eigenvalues --- 0.15652 0.15992 0.16000 0.16019 0.21070 Eigenvalues --- 0.21300 0.21999 0.25074 0.27476 0.27491 Eigenvalues --- 0.27616 0.29008 0.30053 0.34206 0.34298 Eigenvalues --- 0.34307 0.34317 0.37695 0.42687 0.53972 Eigenvalues --- 0.68609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.46472910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60355 -0.49975 -0.14106 0.09587 -0.05862 Iteration 1 RMS(Cart)= 0.00336668 RMS(Int)= 0.00001398 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91209 -0.00011 -0.00020 -0.00060 -0.00081 2.91127 R2 2.83811 -0.00002 0.00002 -0.00002 0.00000 2.83810 R3 2.10127 0.00001 0.00025 -0.00003 0.00022 2.10149 R4 2.09257 -0.00001 -0.00027 0.00013 -0.00013 2.09244 R5 2.83811 -0.00002 0.00002 -0.00002 -0.00001 2.83810 R6 2.10127 0.00001 0.00025 -0.00004 0.00022 2.10149 R7 2.09257 -0.00001 -0.00027 0.00013 -0.00013 2.09244 R8 2.53625 0.00013 0.00013 0.00020 0.00034 2.53660 R9 2.05376 0.00006 0.00020 -0.00004 0.00016 2.05392 R10 2.76781 0.00000 0.00014 -0.00001 0.00015 2.76796 R11 2.05451 0.00001 -0.00004 0.00003 -0.00001 2.05449 R12 2.53625 0.00013 0.00013 0.00020 0.00034 2.53660 R13 2.05451 0.00001 -0.00004 0.00003 -0.00001 2.05449 R14 2.05376 0.00006 0.00020 -0.00004 0.00016 2.05392 A1 1.97928 0.00002 -0.00077 0.00002 -0.00081 1.97847 A2 1.91188 0.00002 0.00045 -0.00012 0.00034 1.91222 A3 1.90881 0.00001 0.00091 -0.00007 0.00085 1.90966 A4 1.88465 -0.00001 -0.00023 0.00014 -0.00007 1.88457 A5 1.92486 0.00000 0.00080 0.00021 0.00102 1.92587 A6 1.84974 -0.00005 -0.00119 -0.00019 -0.00139 1.84835 A7 1.97928 0.00002 -0.00077 0.00002 -0.00081 1.97847 A8 1.91187 0.00002 0.00045 -0.00012 0.00034 1.91222 A9 1.90881 0.00001 0.00091 -0.00007 0.00085 1.90966 A10 1.88464 -0.00001 -0.00022 0.00014 -0.00007 1.88457 A11 1.92486 0.00000 0.00079 0.00021 0.00101 1.92588 A12 1.84974 -0.00005 -0.00119 -0.00019 -0.00139 1.84835 A13 2.12817 0.00001 -0.00060 0.00005 -0.00058 2.12759 A14 2.01814 0.00003 0.00077 -0.00004 0.00074 2.01888 A15 2.13643 -0.00004 -0.00017 -0.00001 -0.00017 2.13627 A16 2.10520 -0.00003 -0.00012 -0.00012 -0.00025 2.10496 A17 2.13628 0.00001 0.00002 0.00007 0.00010 2.13637 A18 2.04170 0.00002 0.00010 0.00004 0.00015 2.04185 A19 2.10520 -0.00003 -0.00012 -0.00012 -0.00025 2.10496 A20 2.04170 0.00002 0.00010 0.00004 0.00015 2.04185 A21 2.13628 0.00001 0.00002 0.00007 0.00010 2.13637 A22 2.12817 0.00001 -0.00060 0.00005 -0.00058 2.12759 A23 2.01814 0.00003 0.00077 -0.00004 0.00074 2.01888 A24 2.13643 -0.00004 -0.00017 -0.00001 -0.00017 2.13626 D1 -0.56439 0.00000 -0.00620 -0.00024 -0.00644 -0.57083 D2 1.54228 0.00001 -0.00669 -0.00013 -0.00683 1.53545 D3 -2.72067 -0.00003 -0.00736 -0.00047 -0.00783 -2.72849 D4 1.54229 0.00001 -0.00670 -0.00013 -0.00683 1.53545 D5 -2.63423 0.00003 -0.00719 -0.00002 -0.00722 -2.64145 D6 -0.61399 -0.00001 -0.00786 -0.00036 -0.00822 -0.62221 D7 -2.72066 -0.00003 -0.00737 -0.00047 -0.00783 -2.72849 D8 -0.61399 -0.00001 -0.00786 -0.00036 -0.00822 -0.62221 D9 1.40625 -0.00006 -0.00853 -0.00069 -0.00921 1.39704 D10 0.40467 0.00000 0.00443 0.00029 0.00471 0.40938 D11 -2.76810 0.00000 0.00453 0.00006 0.00459 -2.76351 D12 -1.71732 -0.00003 0.00453 0.00032 0.00485 -1.71246 D13 1.39310 -0.00002 0.00463 0.00010 0.00473 1.39783 D14 2.55213 0.00004 0.00566 0.00036 0.00601 2.55814 D15 -0.62064 0.00004 0.00576 0.00013 0.00589 -0.61476 D16 0.40469 0.00000 0.00442 0.00028 0.00470 0.40939 D17 -2.76807 0.00000 0.00452 0.00005 0.00457 -2.76351 D18 -1.71729 -0.00003 0.00452 0.00032 0.00483 -1.71246 D19 1.39313 -0.00002 0.00462 0.00008 0.00470 1.39784 D20 2.55215 0.00004 0.00564 0.00035 0.00599 2.55814 D21 -0.62061 0.00004 0.00574 0.00012 0.00586 -0.61475 D22 -0.02661 0.00000 -0.00039 -0.00027 -0.00066 -0.02727 D23 3.11775 0.00000 -0.00045 -0.00035 -0.00081 3.11695 D24 -3.13492 -0.00001 -0.00051 -0.00002 -0.00053 -3.13545 D25 0.00945 -0.00001 -0.00058 -0.00010 -0.00068 0.00877 D26 -0.18488 0.00001 -0.00186 0.00032 -0.00154 -0.18642 D27 2.95409 0.00001 -0.00180 0.00039 -0.00141 2.95269 D28 2.95409 0.00001 -0.00180 0.00040 -0.00140 2.95269 D29 -0.19013 0.00001 -0.00174 0.00047 -0.00127 -0.19139 D30 -0.02659 0.00000 -0.00040 -0.00027 -0.00067 -0.02726 D31 -3.13489 -0.00001 -0.00052 -0.00003 -0.00056 -3.13545 D32 3.11777 0.00000 -0.00046 -0.00035 -0.00081 3.11696 D33 0.00947 -0.00001 -0.00058 -0.00011 -0.00070 0.00877 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012674 0.001800 NO RMS Displacement 0.003368 0.001200 NO Predicted change in Energy=-7.867889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208778 -0.752165 0.166364 2 6 0 -1.208845 0.752065 -0.166321 3 6 0 0.114126 1.417353 0.084114 4 6 0 1.264460 0.725750 0.098609 5 6 0 1.264516 -0.725645 -0.098651 6 6 0 0.114240 -1.417344 -0.084113 7 1 0 -1.468077 -0.896491 1.238095 8 1 0 -1.468187 0.896369 -1.238046 9 1 0 0.080725 2.494979 0.221716 10 1 0 2.228793 1.202228 0.256763 11 1 0 2.228883 -1.202044 -0.256841 12 1 0 0.080924 -2.494973 -0.221708 13 1 0 -2.008488 -1.256612 -0.409868 14 1 0 -2.008579 1.256447 0.409933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540580 0.000000 3 C 2.542370 1.501858 0.000000 4 C 2.881966 2.487593 1.342308 0.000000 5 C 2.487593 2.881965 2.439107 1.464739 0.000000 6 C 1.501858 2.542370 2.839684 2.439107 1.342309 7 H 1.112058 2.181129 3.031322 3.375922 3.046825 8 H 2.181128 1.112059 2.126792 3.046820 3.375917 9 H 3.494256 2.202569 1.086889 2.132265 3.446218 10 H 3.955340 3.492707 2.132581 1.087190 2.184684 11 H 3.492708 3.955339 3.383738 2.184684 1.087190 12 H 2.202569 3.494256 3.924401 3.446218 2.132265 13 H 1.107270 2.175667 3.449579 3.860116 3.330366 14 H 2.175667 1.107269 2.153585 3.330367 3.860117 6 7 8 9 10 6 C 0.000000 7 H 2.126793 0.000000 8 H 3.031320 3.057060 0.000000 9 H 3.924400 3.864438 2.661876 0.000000 10 H 3.383738 4.362852 3.999458 2.507315 0.000000 11 H 2.132581 3.999464 4.362846 4.302508 2.458518 12 H 1.086889 2.661874 3.864438 5.009615 4.302507 13 H 2.153585 1.771303 2.369204 4.340293 4.944172 14 H 3.449580 2.369206 1.771303 2.436100 4.240487 11 12 13 14 11 H 0.000000 12 H 2.507315 0.000000 13 H 4.240484 2.436100 0.000000 14 H 4.944173 4.340293 2.643395 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202094 -0.747744 0.184985 2 6 0 -1.202089 0.747752 -0.184986 3 6 0 0.120908 1.419001 0.048860 4 6 0 1.271210 0.727921 0.080561 5 6 0 1.271206 -0.727929 -0.080563 6 6 0 0.120899 -1.419001 -0.048857 7 1 0 -1.461417 -0.865376 1.259968 8 1 0 -1.461406 0.865384 -1.259970 9 1 0 0.087552 2.499715 0.159634 10 1 0 2.235562 1.208141 0.226841 11 1 0 2.235554 -1.208154 -0.226845 12 1 0 0.087538 -2.499716 -0.159626 13 1 0 -2.001816 -1.266323 -0.378545 14 1 0 -2.001811 1.266336 0.378539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833502 5.0087162 2.6464833 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9117545250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 0.000000 -0.000004 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310461757445E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 1.0016 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 0.000030171 -0.000016957 0.000004636 2 6 0.000030127 0.000016919 -0.000004664 3 6 0.000009917 -0.000012277 -0.000008902 4 6 -0.000028091 0.000000230 -0.000003261 5 6 -0.000028240 -0.000000216 0.000003221 6 6 0.000009866 0.000012167 0.000008773 7 1 0.000001679 -0.000004993 -0.000001777 8 1 0.000001646 0.000005034 0.000001820 9 1 -0.000001951 -0.000016850 0.000002016 10 1 -0.000009602 -0.000000349 -0.000004335 11 1 -0.000009597 0.000000347 0.000004460 12 1 -0.000001945 0.000016958 -0.000002058 13 1 -0.000001963 -0.000009412 -0.000005501 14 1 -0.000002019 0.000009399 0.000005572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030171 RMS 0.000011764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039834 RMS 0.000010217 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 1 2 3 4 5 6 7 8 DE= -7.31D-07 DEPred=-7.87D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 2.95D-02 DXMaxT set to 6.80D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.01165 0.01321 0.01593 0.01759 Eigenvalues --- 0.02027 0.02356 0.03448 0.03671 0.04569 Eigenvalues --- 0.05399 0.09282 0.09500 0.09591 0.12213 Eigenvalues --- 0.15638 0.15992 0.16000 0.16048 0.21048 Eigenvalues --- 0.21223 0.21999 0.24406 0.27491 0.27520 Eigenvalues --- 0.27616 0.29275 0.30051 0.34189 0.34307 Eigenvalues --- 0.34317 0.34476 0.37859 0.41969 0.53966 Eigenvalues --- 0.68933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.18179935D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88697 0.22252 -0.14437 0.11163 -0.07675 Iteration 1 RMS(Cart)= 0.00034908 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91127 0.00002 0.00005 0.00001 0.00006 2.91133 R2 2.83810 -0.00003 -0.00007 -0.00003 -0.00010 2.83800 R3 2.10149 0.00000 0.00004 -0.00005 0.00000 2.10148 R4 2.09244 0.00001 0.00002 0.00003 0.00005 2.09248 R5 2.83810 -0.00003 -0.00007 -0.00003 -0.00010 2.83800 R6 2.10149 0.00000 0.00004 -0.00005 0.00000 2.10148 R7 2.09244 0.00001 0.00002 0.00003 0.00005 2.09248 R8 2.53660 -0.00004 -0.00003 -0.00003 -0.00005 2.53654 R9 2.05392 -0.00002 0.00000 -0.00003 -0.00003 2.05389 R10 2.76796 -0.00002 0.00002 -0.00007 -0.00005 2.76790 R11 2.05449 -0.00001 0.00001 -0.00003 -0.00002 2.05447 R12 2.53660 -0.00004 -0.00003 -0.00003 -0.00005 2.53654 R13 2.05449 -0.00001 0.00001 -0.00003 -0.00002 2.05447 R14 2.05392 -0.00002 0.00000 -0.00003 -0.00003 2.05389 A1 1.97847 0.00000 0.00012 0.00000 0.00010 1.97857 A2 1.91222 0.00000 0.00002 0.00001 0.00003 1.91225 A3 1.90966 0.00001 -0.00002 0.00003 0.00002 1.90968 A4 1.88457 0.00000 -0.00001 -0.00003 -0.00004 1.88453 A5 1.92587 0.00000 -0.00011 0.00002 -0.00008 1.92579 A6 1.84835 0.00000 -0.00001 -0.00002 -0.00003 1.84832 A7 1.97847 0.00000 0.00012 0.00000 0.00010 1.97857 A8 1.91222 0.00000 0.00002 0.00001 0.00003 1.91225 A9 1.90966 0.00001 -0.00002 0.00003 0.00002 1.90968 A10 1.88457 0.00000 -0.00001 -0.00003 -0.00004 1.88453 A11 1.92588 0.00000 -0.00011 0.00002 -0.00008 1.92579 A12 1.84835 0.00000 -0.00001 -0.00002 -0.00003 1.84832 A13 2.12759 0.00000 0.00007 0.00000 0.00006 2.12765 A14 2.01888 0.00000 -0.00004 0.00000 -0.00004 2.01884 A15 2.13627 0.00000 -0.00002 0.00001 -0.00001 2.13625 A16 2.10496 0.00001 0.00002 0.00001 0.00003 2.10499 A17 2.13637 -0.00001 -0.00003 -0.00001 -0.00004 2.13633 A18 2.04185 0.00000 0.00001 0.00000 0.00001 2.04186 A19 2.10496 0.00001 0.00002 0.00001 0.00003 2.10499 A20 2.04185 0.00000 0.00001 0.00000 0.00001 2.04187 A21 2.13637 -0.00001 -0.00003 -0.00001 -0.00004 2.13633 A22 2.12759 0.00000 0.00007 0.00000 0.00006 2.12765 A23 2.01888 0.00000 -0.00004 0.00000 -0.00004 2.01884 A24 2.13626 0.00000 -0.00002 0.00001 -0.00001 2.13625 D1 -0.57083 0.00000 0.00068 0.00003 0.00071 -0.57012 D2 1.53545 0.00000 0.00076 -0.00001 0.00074 1.53620 D3 -2.72849 0.00000 0.00075 -0.00002 0.00073 -2.72776 D4 1.53545 0.00000 0.00076 -0.00001 0.00074 1.53620 D5 -2.64145 0.00000 0.00083 -0.00005 0.00078 -2.64067 D6 -0.62221 0.00000 0.00082 -0.00006 0.00077 -0.62144 D7 -2.72849 0.00000 0.00075 -0.00002 0.00073 -2.72776 D8 -0.62221 0.00000 0.00082 -0.00006 0.00077 -0.62144 D9 1.39704 0.00001 0.00082 -0.00006 0.00075 1.39779 D10 0.40938 0.00000 -0.00049 0.00001 -0.00048 0.40890 D11 -2.76351 0.00000 -0.00049 0.00010 -0.00039 -2.76390 D12 -1.71246 0.00000 -0.00058 0.00003 -0.00056 -1.71302 D13 1.39783 0.00000 -0.00058 0.00012 -0.00046 1.39737 D14 2.55814 0.00000 -0.00051 0.00006 -0.00045 2.55769 D15 -0.61476 0.00000 -0.00050 0.00015 -0.00035 -0.61511 D16 0.40939 0.00000 -0.00049 0.00001 -0.00049 0.40890 D17 -2.76351 0.00000 -0.00049 0.00010 -0.00039 -2.76389 D18 -1.71246 0.00000 -0.00059 0.00002 -0.00056 -1.71302 D19 1.39784 0.00000 -0.00058 0.00012 -0.00046 1.39738 D20 2.55814 0.00000 -0.00051 0.00006 -0.00046 2.55769 D21 -0.61475 0.00000 -0.00050 0.00015 -0.00036 -0.61510 D22 -0.02727 0.00000 0.00004 -0.00007 -0.00003 -0.02730 D23 3.11695 0.00000 -0.00002 0.00000 -0.00002 3.11693 D24 -3.13545 0.00000 0.00004 -0.00017 -0.00013 -3.13559 D25 0.00877 0.00000 -0.00003 -0.00010 -0.00013 0.00864 D26 -0.18642 0.00000 0.00021 0.00010 0.00031 -0.18611 D27 2.95269 0.00000 0.00027 0.00004 0.00030 2.95299 D28 2.95269 0.00000 0.00027 0.00004 0.00030 2.95299 D29 -0.19139 0.00000 0.00033 -0.00003 0.00030 -0.19110 D30 -0.02726 0.00000 0.00004 -0.00007 -0.00003 -0.02730 D31 -3.13545 0.00000 0.00004 -0.00017 -0.00014 -3.13558 D32 3.11696 0.00000 -0.00002 -0.00001 -0.00003 3.11693 D33 0.00877 0.00000 -0.00003 -0.00010 -0.00013 0.00864 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.806878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5019 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1121 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5019 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1121 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1073 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4647 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3581 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.562 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.4155 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9781 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.3445 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9028 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3581 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.562 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.4155 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.978 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.3445 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.9028 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.9021 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.6735 -DE/DX = 0.0 ! ! A15 A(4,3,9) 122.399 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.6052 -DE/DX = 0.0 ! ! A17 A(3,4,10) 122.405 -DE/DX = 0.0 ! ! A18 A(5,4,10) 116.9896 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6051 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.9897 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.405 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9022 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.6734 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.7062 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 87.9749 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -156.331 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 87.975 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -151.3438 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -35.6498 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -156.3309 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -35.6498 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 80.0443 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 23.4557 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -158.3375 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -98.117 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 80.0898 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 146.5704 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -35.2229 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 23.4561 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -158.3372 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -98.1164 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 80.0902 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 146.5709 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -35.2225 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.5624 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 178.588 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -179.6481 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.5023 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -10.681 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 169.1765 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 169.1764 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -10.9661 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.562 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.6478 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 178.5884 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.5026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208778 -0.752165 0.166364 2 6 0 -1.208845 0.752065 -0.166321 3 6 0 0.114126 1.417353 0.084114 4 6 0 1.264460 0.725750 0.098609 5 6 0 1.264516 -0.725645 -0.098651 6 6 0 0.114240 -1.417344 -0.084113 7 1 0 -1.468077 -0.896491 1.238095 8 1 0 -1.468187 0.896369 -1.238046 9 1 0 0.080725 2.494979 0.221716 10 1 0 2.228793 1.202228 0.256763 11 1 0 2.228883 -1.202044 -0.256841 12 1 0 0.080924 -2.494973 -0.221708 13 1 0 -2.008488 -1.256612 -0.409868 14 1 0 -2.008579 1.256447 0.409933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540580 0.000000 3 C 2.542370 1.501858 0.000000 4 C 2.881966 2.487593 1.342308 0.000000 5 C 2.487593 2.881965 2.439107 1.464739 0.000000 6 C 1.501858 2.542370 2.839684 2.439107 1.342309 7 H 1.112058 2.181129 3.031322 3.375922 3.046825 8 H 2.181128 1.112059 2.126792 3.046820 3.375917 9 H 3.494256 2.202569 1.086889 2.132265 3.446218 10 H 3.955340 3.492707 2.132581 1.087190 2.184684 11 H 3.492708 3.955339 3.383738 2.184684 1.087190 12 H 2.202569 3.494256 3.924401 3.446218 2.132265 13 H 1.107270 2.175667 3.449579 3.860116 3.330366 14 H 2.175667 1.107269 2.153585 3.330367 3.860117 6 7 8 9 10 6 C 0.000000 7 H 2.126793 0.000000 8 H 3.031320 3.057060 0.000000 9 H 3.924400 3.864438 2.661876 0.000000 10 H 3.383738 4.362852 3.999458 2.507315 0.000000 11 H 2.132581 3.999464 4.362846 4.302508 2.458518 12 H 1.086889 2.661874 3.864438 5.009615 4.302507 13 H 2.153585 1.771303 2.369204 4.340293 4.944172 14 H 3.449580 2.369206 1.771303 2.436100 4.240487 11 12 13 14 11 H 0.000000 12 H 2.507315 0.000000 13 H 4.240484 2.436100 0.000000 14 H 4.944173 4.340293 2.643395 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202094 -0.747744 0.184985 2 6 0 -1.202089 0.747752 -0.184986 3 6 0 0.120908 1.419001 0.048860 4 6 0 1.271210 0.727921 0.080561 5 6 0 1.271206 -0.727929 -0.080563 6 6 0 0.120899 -1.419001 -0.048857 7 1 0 -1.461417 -0.865376 1.259968 8 1 0 -1.461406 0.865384 -1.259970 9 1 0 0.087552 2.499715 0.159634 10 1 0 2.235562 1.208141 0.226841 11 1 0 2.235554 -1.208154 -0.226845 12 1 0 0.087538 -2.499716 -0.159626 13 1 0 -2.001816 -1.266323 -0.378545 14 1 0 -2.001811 1.266336 0.378539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833502 5.0087162 2.6464833 ********************************************************************** 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) Virtual (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 -- -1.07516 -0.95090 -0.94712 -0.79632 -0.75833 Alpha occ. eigenvalues -- -0.63243 -0.60672 -0.55672 -0.53172 -0.51211 Alpha occ. eigenvalues -- -0.48650 -0.46497 -0.42933 -0.41361 -0.41195 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07993 0.14675 0.15498 0.17005 Alpha virt. eigenvalues -- 0.18073 0.20116 0.21096 0.21258 0.22116 Alpha virt. eigenvalues -- 0.22423 0.22949 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257083 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257083 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166909 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130152 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856203 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856203 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866049 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858552 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858552 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866049 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865051 0.000000 14 H 0.000000 0.865051 Mulliken charges: 1 1 C -0.257083 2 C -0.257083 3 C -0.130152 4 C -0.166909 5 C -0.166909 6 C -0.130152 7 H 0.143797 8 H 0.143797 9 H 0.133951 10 H 0.141448 11 H 0.141448 12 H 0.133951 13 H 0.134949 14 H 0.134949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021663 2 C 0.021663 3 C 0.003799 4 C -0.025462 5 C -0.025462 6 C 0.003799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7499 Y= 0.0000 Z= 0.0000 Tot= 0.7499 N-N= 1.329117545250D+02 E-N=-2.262882626376D+02 KE=-1.967720365062D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RPM6|ZDO|C6H8|WLT113|15-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_exerci se 2_cyclohexadiene_reactant_symmetry broken||0,1|C,-1.208777919,-0.75 21647503,0.1663635391|C,-1.20884488,0.7520649659,-0.1663214998|C,0.114 1262415,1.4173527807,0.0841140515|C,1.2644598044,0.7257498042,0.098609 1443|C,1.2645163461,-0.7256454604,-0.0986511704|C,0.1142404682,-1.4173 435175,-0.0841126696|H,-1.4680769562,-0.8964909019,1.238094724|H,-1.46 81869125,0.8963685693,-1.238045523|H,0.0807251716,2.4949785827,0.22171 60216|H,2.2287930182,1.2022275332,0.2567634079|H,2.228883035,-1.202043 5367,-0.2568412063|H,0.080923998,-2.4949729812,-0.2217084466|H,-2.0084 87942,-1.2566117034,-0.4098682373|H,-2.0085794731,1.2564466155,0.40993 28647||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=6.935e-009 |RMSF=1.176e-005|Dipole=-0.295019,-0.0000127,0.0000037|PG=C01 [X(C6H8) ]||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 16:49:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" ------------------------------------------------------ WLT_exercise 2_cyclohexadiene_reactant_symmetry broken ------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.208777919,-0.7521647503,0.1663635391 C,0,-1.20884488,0.7520649659,-0.1663214998 C,0,0.1141262415,1.4173527807,0.0841140515 C,0,1.2644598044,0.7257498042,0.0986091443 C,0,1.2645163461,-0.7256454604,-0.0986511704 C,0,0.1142404682,-1.4173435175,-0.0841126696 H,0,-1.4680769562,-0.8964909019,1.238094724 H,0,-1.4681869125,0.8963685693,-1.238045523 H,0,0.0807251716,2.4949785827,0.2217160216 H,0,2.2287930182,1.2022275332,0.2567634079 H,0,2.228883035,-1.2020435367,-0.2568412063 H,0,0.080923998,-2.4949729812,-0.2217084466 H,0,-2.008487942,-1.2566117034,-0.4098682373 H,0,-2.0085794731,1.2564466155,0.4099328647 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5019 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1121 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1073 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5019 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1121 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1073 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3423 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4647 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3423 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3581 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.562 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.4155 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.9781 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 110.3445 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.9028 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3581 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.562 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.4155 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.978 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.3445 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.9028 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.9021 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.6735 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 122.399 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.6052 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 122.405 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 116.9896 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6051 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 116.9897 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 122.405 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9022 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.6734 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 122.399 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.7062 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 87.9749 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -156.331 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 87.975 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -151.3438 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -35.6498 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -156.3309 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -35.6498 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 80.0443 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 23.4557 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -158.3375 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -98.117 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 80.0898 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 146.5704 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -35.2229 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 23.4561 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -158.3372 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -98.1164 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 80.0902 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 146.5709 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,9) -35.2225 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.5624 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) 178.588 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -179.6481 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) 0.5023 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -10.681 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 169.1765 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 169.1764 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -10.9661 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.562 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -179.6478 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 178.5884 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.5026 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208778 -0.752165 0.166364 2 6 0 -1.208845 0.752065 -0.166321 3 6 0 0.114126 1.417353 0.084114 4 6 0 1.264460 0.725750 0.098609 5 6 0 1.264516 -0.725645 -0.098651 6 6 0 0.114240 -1.417344 -0.084113 7 1 0 -1.468077 -0.896491 1.238095 8 1 0 -1.468187 0.896369 -1.238046 9 1 0 0.080725 2.494979 0.221716 10 1 0 2.228793 1.202228 0.256763 11 1 0 2.228883 -1.202044 -0.256841 12 1 0 0.080924 -2.494973 -0.221708 13 1 0 -2.008488 -1.256612 -0.409868 14 1 0 -2.008579 1.256447 0.409933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540580 0.000000 3 C 2.542370 1.501858 0.000000 4 C 2.881966 2.487593 1.342308 0.000000 5 C 2.487593 2.881965 2.439107 1.464739 0.000000 6 C 1.501858 2.542370 2.839684 2.439107 1.342309 7 H 1.112058 2.181129 3.031322 3.375922 3.046825 8 H 2.181128 1.112059 2.126792 3.046820 3.375917 9 H 3.494256 2.202569 1.086889 2.132265 3.446218 10 H 3.955340 3.492707 2.132581 1.087190 2.184684 11 H 3.492708 3.955339 3.383738 2.184684 1.087190 12 H 2.202569 3.494256 3.924401 3.446218 2.132265 13 H 1.107270 2.175667 3.449579 3.860116 3.330366 14 H 2.175667 1.107269 2.153585 3.330367 3.860117 6 7 8 9 10 6 C 0.000000 7 H 2.126793 0.000000 8 H 3.031320 3.057060 0.000000 9 H 3.924400 3.864438 2.661876 0.000000 10 H 3.383738 4.362852 3.999458 2.507315 0.000000 11 H 2.132581 3.999464 4.362846 4.302508 2.458518 12 H 1.086889 2.661874 3.864438 5.009615 4.302507 13 H 2.153585 1.771303 2.369204 4.340293 4.944172 14 H 3.449580 2.369206 1.771303 2.436100 4.240487 11 12 13 14 11 H 0.000000 12 H 2.507315 0.000000 13 H 4.240484 2.436100 0.000000 14 H 4.944173 4.340293 2.643395 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202094 -0.747744 0.184985 2 6 0 -1.202089 0.747752 -0.184986 3 6 0 0.120908 1.419001 0.048860 4 6 0 1.271210 0.727921 0.080561 5 6 0 1.271206 -0.727929 -0.080563 6 6 0 0.120899 -1.419001 -0.048857 7 1 0 -1.461417 -0.865376 1.259968 8 1 0 -1.461406 0.865384 -1.259970 9 1 0 0.087552 2.499715 0.159634 10 1 0 2.235562 1.208141 0.226841 11 1 0 2.235554 -1.208154 -0.226845 12 1 0 0.087538 -2.499716 -0.159626 13 1 0 -2.001816 -1.266323 -0.378545 14 1 0 -2.001811 1.266336 0.378539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833502 5.0087162 2.6464833 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9117545250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310461757436E-01 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07516 -0.95090 -0.94712 -0.79632 -0.75833 Alpha occ. eigenvalues -- -0.63243 -0.60672 -0.55672 -0.53172 -0.51211 Alpha occ. eigenvalues -- -0.48650 -0.46497 -0.42933 -0.41361 -0.41195 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07993 0.14675 0.15498 0.17005 Alpha virt. eigenvalues -- 0.18073 0.20116 0.21096 0.21258 0.22116 Alpha virt. eigenvalues -- 0.22423 0.22949 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257083 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257083 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166909 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130152 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856203 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856203 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866049 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858552 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858552 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866049 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865051 0.000000 14 H 0.000000 0.865051 Mulliken charges: 1 1 C -0.257083 2 C -0.257083 3 C -0.130152 4 C -0.166909 5 C -0.166909 6 C -0.130152 7 H 0.143797 8 H 0.143797 9 H 0.133951 10 H 0.141448 11 H 0.141448 12 H 0.133951 13 H 0.134949 14 H 0.134949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021663 2 C 0.021663 3 C 0.003799 4 C -0.025462 5 C -0.025462 6 C 0.003799 APT charges: 1 1 C -0.292173 2 C -0.292173 3 C -0.114447 4 C -0.193164 5 C -0.193164 6 C -0.114447 7 H 0.141413 8 H 0.141413 9 H 0.156630 10 H 0.161463 11 H 0.161464 12 H 0.156630 13 H 0.140278 14 H 0.140278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010482 2 C -0.010482 3 C 0.042183 4 C -0.031701 5 C -0.031700 6 C 0.042183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7499 Y= 0.0000 Z= 0.0000 Tot= 0.7499 N-N= 1.329117545250D+02 E-N=-2.262882626381D+02 KE=-1.967720365085D+01 Exact polarizability: 58.333 0.000 57.139 0.000 0.107 20.319 Approx polarizability: 45.762 0.000 38.545 0.000 0.677 13.668 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 --- -0.1668 -0.0423 -0.0075 2.9747 3.7572 4.8545 Low frequencies --- 120.5669 268.4033 437.8954 Diagonal vibrational polarizability: 2.9405095 2.0006334 7.3806985 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 -- 120.5667 268.4033 437.8954 Red. masses -- 1.7161 2.1102 1.9536 Frc consts -- 0.0147 0.0896 0.2207 IR Inten -- 0.4892 0.3600 0.1425 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.14 -0.03 0.00 -0.05 0.00 0.01 0.00 2 6 0.03 -0.04 -0.14 0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.02 0.00 0.06 -0.01 0.00 0.18 -0.02 -0.01 0.12 4 6 -0.02 -0.01 0.08 0.01 0.01 -0.12 0.01 0.02 -0.17 5 6 -0.02 0.01 -0.08 -0.01 0.01 -0.12 0.01 -0.02 0.17 6 6 -0.02 0.00 -0.06 0.01 0.00 0.18 -0.02 0.01 -0.12 7 1 0.28 0.25 0.22 -0.29 -0.03 -0.12 0.21 0.04 0.06 8 1 0.28 -0.25 -0.22 0.29 -0.03 -0.12 0.21 -0.04 -0.06 9 1 -0.05 -0.02 0.17 -0.04 -0.04 0.49 -0.03 -0.02 0.21 10 1 -0.03 -0.03 0.23 0.03 0.00 -0.18 0.04 0.08 -0.55 11 1 -0.03 0.03 -0.23 -0.03 0.00 -0.18 0.04 -0.08 0.55 12 1 -0.05 0.02 -0.17 0.04 -0.04 0.49 -0.03 0.02 -0.21 13 1 -0.12 -0.04 0.42 0.10 0.00 -0.26 -0.12 0.01 0.18 14 1 -0.12 0.04 -0.42 -0.10 0.00 -0.26 -0.12 -0.01 -0.18 4 5 6 A A A Frequencies -- 493.8708 550.5273 711.6764 Red. masses -- 3.7241 5.9348 1.3263 Frc consts -- 0.5352 1.0598 0.3958 IR Inten -- 7.3337 0.5006 88.3438 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 -0.06 0.19 -0.05 -0.04 0.01 0.03 0.06 2 6 -0.17 0.17 -0.06 0.19 0.05 0.04 -0.01 0.03 0.06 3 6 -0.11 -0.05 0.03 0.00 0.37 0.01 -0.03 0.03 0.01 4 6 -0.15 -0.14 -0.02 -0.22 0.03 -0.01 -0.07 -0.05 0.01 5 6 0.15 -0.14 -0.02 -0.22 -0.03 0.01 0.07 -0.05 0.01 6 6 0.11 -0.05 0.03 0.00 -0.37 -0.01 0.03 0.03 0.01 7 1 0.34 0.31 0.02 0.23 -0.01 -0.02 -0.30 -0.19 -0.07 8 1 -0.34 0.31 0.02 0.23 0.01 0.02 0.30 -0.19 -0.07 9 1 0.05 -0.06 0.26 0.06 0.36 -0.12 0.08 0.07 -0.36 10 1 -0.20 -0.06 0.10 -0.09 -0.19 -0.07 -0.06 0.01 -0.26 11 1 0.20 -0.06 0.10 -0.09 0.19 0.07 0.06 0.01 -0.26 12 1 -0.05 -0.06 0.26 0.06 -0.36 0.12 -0.08 0.07 -0.36 13 1 0.13 0.05 0.12 0.05 0.15 -0.02 0.19 0.10 -0.30 14 1 -0.13 0.05 0.12 0.05 -0.15 0.02 -0.19 0.10 -0.30 7 8 9 A A A Frequencies -- 794.8912 824.7205 897.6068 Red. masses -- 1.4090 1.2476 3.1148 Frc consts -- 0.5245 0.5000 1.4786 IR Inten -- 38.0848 1.2285 2.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.02 0.00 -0.06 0.13 0.09 0.06 2 6 -0.03 0.01 -0.06 -0.02 0.00 0.06 -0.13 0.09 0.06 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 -0.01 -0.18 -0.05 4 6 0.05 0.03 0.05 0.01 -0.01 0.06 0.15 0.09 0.00 5 6 -0.05 0.03 0.05 0.01 0.01 -0.06 -0.15 0.09 0.00 6 6 0.00 -0.06 0.06 0.00 0.02 -0.05 0.01 -0.18 -0.05 7 1 0.11 0.26 0.01 0.22 0.01 0.02 -0.09 -0.23 -0.06 8 1 -0.11 0.26 0.01 0.22 -0.01 -0.02 0.09 -0.23 -0.06 9 1 -0.01 -0.02 -0.27 0.07 0.05 -0.60 -0.04 -0.17 0.05 10 1 0.10 0.10 -0.54 0.02 0.02 -0.16 0.11 0.09 0.19 11 1 -0.10 0.10 -0.54 0.02 -0.02 0.16 -0.11 0.09 0.19 12 1 0.01 -0.02 -0.27 0.07 -0.05 0.60 0.04 -0.17 0.05 13 1 -0.01 -0.09 0.11 -0.14 -0.01 0.14 0.26 0.27 -0.34 14 1 0.01 -0.09 0.11 -0.14 0.01 -0.14 -0.26 0.27 -0.34 10 11 12 A A A Frequencies -- 949.3932 952.7229 977.6870 Red. masses -- 1.3629 1.6769 2.3231 Frc consts -- 0.7238 0.8968 1.3083 IR Inten -- 0.9266 1.0272 6.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.07 -0.06 -0.06 0.13 0.13 -0.01 2 6 0.00 0.00 0.01 -0.07 0.06 0.06 0.13 -0.13 0.01 3 6 0.01 0.02 -0.09 0.03 0.03 0.00 -0.07 -0.08 0.06 4 6 -0.02 -0.01 0.08 0.03 0.02 -0.12 -0.03 0.01 -0.10 5 6 0.02 -0.01 0.08 0.03 -0.02 0.12 -0.03 -0.01 0.10 6 6 -0.01 0.02 -0.09 0.03 -0.03 0.00 -0.07 0.08 -0.06 7 1 0.04 -0.17 0.00 0.21 0.00 0.03 0.00 0.00 -0.04 8 1 -0.04 -0.17 0.00 0.21 0.00 -0.03 0.00 0.00 0.04 9 1 -0.03 -0.04 0.50 0.12 0.04 -0.03 -0.26 -0.05 -0.30 10 1 0.03 0.06 -0.43 -0.02 -0.07 0.57 -0.13 0.05 0.39 11 1 -0.03 0.06 -0.43 -0.02 0.07 -0.57 -0.13 -0.05 -0.39 12 1 0.03 -0.04 0.50 0.12 -0.04 0.03 -0.26 0.05 0.30 13 1 -0.03 0.09 -0.04 -0.19 -0.09 0.19 0.12 0.24 -0.17 14 1 0.03 0.09 -0.04 -0.19 0.09 -0.19 0.12 -0.24 0.17 13 14 15 A A A Frequencies -- 1034.1940 1045.0105 1076.0441 Red. masses -- 2.1965 1.7770 2.4796 Frc consts -- 1.3841 1.1433 1.6916 IR Inten -- 1.4589 13.8274 1.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.16 0.13 -0.03 -0.01 -0.06 0.04 0.01 2 6 -0.04 0.06 -0.16 -0.13 -0.03 -0.01 -0.06 -0.04 -0.01 3 6 0.02 0.03 0.13 0.06 0.11 0.01 0.00 0.11 0.02 4 6 0.01 0.00 -0.05 0.05 -0.02 0.01 0.12 0.18 0.04 5 6 0.01 0.00 0.05 -0.05 -0.02 0.01 0.12 -0.18 -0.04 6 6 0.02 -0.03 -0.13 -0.06 0.11 0.01 0.00 -0.11 -0.02 7 1 -0.40 -0.09 0.01 0.10 -0.08 -0.01 -0.15 0.05 -0.02 8 1 -0.40 0.09 -0.01 -0.10 -0.08 -0.01 -0.15 -0.05 0.02 9 1 0.21 0.08 -0.34 0.10 0.08 0.03 -0.56 0.10 -0.08 10 1 0.05 -0.11 0.08 0.22 -0.35 -0.02 0.08 0.23 0.01 11 1 0.05 0.11 -0.08 -0.22 -0.35 -0.02 0.08 -0.23 -0.01 12 1 0.21 -0.08 0.34 -0.10 0.08 0.03 -0.56 -0.10 0.08 13 1 0.22 -0.14 -0.16 0.34 -0.37 -0.05 -0.09 0.08 0.01 14 1 0.22 0.14 0.16 -0.34 -0.37 -0.05 -0.09 -0.08 -0.01 16 17 18 A A A Frequencies -- 1132.0933 1146.9612 1174.0189 Red. masses -- 1.1555 1.1386 1.2088 Frc consts -- 0.8725 0.8825 0.9817 IR Inten -- 5.2849 2.0230 0.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.00 -0.04 0.06 0.04 -0.07 0.00 2 6 0.02 0.00 0.05 0.00 0.04 -0.06 0.04 0.07 0.00 3 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 -0.04 -0.01 0.00 4 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 6 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 -0.04 0.01 0.00 7 1 -0.34 0.48 0.01 0.11 -0.45 0.03 0.05 0.03 0.01 8 1 0.34 0.48 0.01 0.11 0.45 -0.03 0.05 -0.03 -0.01 9 1 -0.04 -0.03 0.11 0.09 0.00 0.01 0.09 0.01 0.00 10 1 -0.05 0.08 0.02 -0.05 0.13 0.01 -0.28 0.57 0.03 11 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 -0.28 -0.57 -0.03 12 1 0.04 -0.03 0.11 0.09 0.00 -0.01 0.09 -0.01 0.00 13 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 0.14 -0.22 -0.01 14 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 0.14 0.22 0.01 19 20 21 A A A Frequencies -- 1202.5689 1210.6145 1262.4444 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1123 3.4050 16.8747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.06 -0.03 0.02 2 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.06 -0.03 0.02 3 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 7 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 0.43 0.21 0.16 8 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 -0.43 0.21 0.16 9 1 0.57 0.01 0.05 0.32 0.02 0.02 0.04 0.01 0.00 10 1 -0.16 0.33 0.03 -0.06 0.14 0.01 -0.01 0.02 0.00 11 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 0.01 0.02 0.00 12 1 -0.57 0.01 0.05 0.32 -0.02 -0.02 -0.04 0.01 0.00 13 1 0.05 -0.14 0.04 -0.21 0.30 0.02 0.20 0.10 -0.43 14 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 -0.20 0.10 -0.43 22 23 24 A A A Frequencies -- 1266.2936 1301.5967 1311.5258 Red. masses -- 1.1003 2.5176 1.2958 Frc consts -- 1.0395 2.5130 1.3133 IR Inten -- 35.8598 11.1279 0.8684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.10 0.23 0.00 0.01 -0.04 0.01 2 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 -0.01 -0.04 0.01 3 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 -0.01 4 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 0.01 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.06 0.01 6 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 -0.01 7 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 -0.11 0.18 -0.01 8 1 -0.36 0.30 0.14 0.21 0.27 -0.03 0.11 0.18 -0.01 9 1 0.00 0.00 0.00 0.41 0.06 0.06 0.40 0.00 0.05 10 1 -0.02 0.03 0.00 -0.12 0.24 0.03 0.20 -0.41 -0.03 11 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 -0.20 -0.41 -0.03 12 1 0.00 0.00 0.00 0.41 -0.06 -0.06 -0.40 0.00 0.05 13 1 -0.16 -0.19 0.44 0.19 -0.17 -0.08 -0.14 0.21 -0.01 14 1 -0.16 0.19 -0.44 0.19 0.17 0.08 0.14 0.21 -0.01 25 26 27 A A A Frequencies -- 1353.3398 1376.2904 1755.0808 Red. masses -- 1.9344 2.4271 9.2169 Frc consts -- 2.0874 2.7087 16.7274 IR Inten -- 16.8156 1.5773 4.7966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 2 6 0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 3 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 4 6 -0.02 0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 5 6 0.02 0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 6 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 7 1 0.14 -0.31 0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 8 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 9 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 10 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 11 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 -0.22 -0.04 0.02 12 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 13 1 0.20 -0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 14 1 -0.20 -0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 28 29 30 A A A Frequencies -- 1776.6204 2657.4989 2675.9549 Red. masses -- 9.0362 1.0776 1.0881 Frc consts -- 16.8045 4.4837 4.5906 IR Inten -- 3.3339 1.7838 78.8837 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 2 6 -0.05 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.06 3 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.05 0.03 -0.15 -0.06 0.53 0.15 0.07 -0.49 8 1 -0.05 -0.05 0.03 -0.15 0.06 -0.53 -0.15 0.07 -0.49 9 1 -0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 10 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.08 -0.09 -0.07 0.32 0.21 0.20 -0.36 -0.23 -0.22 14 1 -0.08 -0.09 -0.07 0.32 -0.21 -0.20 0.36 -0.23 -0.22 31 32 33 A A A Frequencies -- 2737.1309 2738.1316 2748.3457 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6439 4.6196 4.7583 IR Inten -- 16.5536 55.0137 80.3018 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 0.04 -0.02 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 7 1 -0.11 -0.04 0.46 -0.10 -0.04 0.42 0.00 0.00 -0.02 8 1 0.11 -0.04 0.46 -0.10 0.04 -0.42 0.00 0.00 -0.02 9 1 0.00 0.06 0.01 0.00 -0.08 -0.01 -0.02 0.57 0.06 10 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 -0.06 11 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 -0.06 12 1 0.00 0.06 0.01 0.00 0.08 0.01 0.02 0.57 0.06 13 1 -0.37 -0.24 -0.27 -0.39 -0.25 -0.28 0.04 0.03 0.03 14 1 0.37 -0.24 -0.27 -0.39 0.25 0.28 -0.04 0.03 0.03 34 35 36 A A A Frequencies -- 2751.9067 2759.9305 2769.1388 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7691 4.8202 4.8854 IR Inten -- 69.9804 92.8166 68.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 4 6 0.03 0.00 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 5 6 0.03 0.00 0.00 0.04 -0.02 -0.01 -0.05 0.02 0.01 6 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.04 8 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.04 9 1 -0.02 0.61 0.06 -0.02 0.41 0.04 -0.01 0.34 0.04 10 1 -0.31 -0.15 -0.05 0.51 0.25 0.08 0.54 0.27 0.08 11 1 -0.31 0.15 0.05 -0.51 0.25 0.08 0.54 -0.27 -0.08 12 1 -0.02 -0.61 -0.06 0.02 0.41 0.04 -0.01 -0.34 -0.04 13 1 -0.04 -0.02 -0.03 0.03 0.02 0.02 -0.04 -0.03 -0.03 14 1 -0.04 0.02 0.03 -0.03 0.02 0.02 -0.04 0.03 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02988 360.32012 681.93939 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00137 Z 0.00000 -0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12701 Rotational constants (GHZ): 5.08335 5.00872 2.64648 Zero-point vibrational energy 300518.1 (Joules/Mol) 71.82554 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.47 386.17 630.03 710.57 792.08 (Kelvin) 1023.94 1143.67 1186.59 1291.45 1365.96 1370.75 1406.67 1487.97 1503.54 1548.19 1628.83 1650.22 1689.15 1730.23 1741.80 1816.37 1821.91 1872.70 1886.99 1947.15 1980.17 2525.17 2556.16 3823.54 3850.10 3938.12 3939.56 3954.25 3959.38 3970.92 3984.17 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119839 Thermal correction to Enthalpy= 0.120783 Thermal correction to Gibbs Free Energy= 0.085831 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150885 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.200 20.282 73.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.320 8.538 Vibration 1 0.609 1.932 3.091 Vibration 2 0.673 1.731 1.606 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331539D-39 -39.479465 -90.904828 Total V=0 0.147557D+14 13.168959 30.322649 Vib (Bot) 0.111363D-51 -51.953261 -119.626804 Vib (Bot) 1 0.169475D+01 0.229106 0.527536 Vib (Bot) 2 0.720626D+00 -0.142290 -0.327635 Vib (Bot) 3 0.395438D+00 -0.402922 -0.927762 Vib (Bot) 4 0.334592D+00 -0.475485 -1.094845 Vib (Bot) 5 0.284914D+00 -0.545286 -1.255567 Vib (V=0) 0.495637D+01 0.695163 1.600673 Vib (V=0) 1 0.226697D+01 0.355446 0.818444 Vib (V=0) 2 0.137710D+01 0.138965 0.319979 Vib (V=0) 3 0.113747D+01 0.055941 0.128809 Vib (V=0) 4 0.110162D+01 0.042033 0.096786 Vib (V=0) 5 0.107548D+01 0.031602 0.072766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105729D+06 5.024196 11.568639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030172 -0.000016958 0.000004636 2 6 0.000030127 0.000016919 -0.000004664 3 6 0.000009918 -0.000012277 -0.000008902 4 6 -0.000028091 0.000000229 -0.000003261 5 6 -0.000028240 -0.000000216 0.000003223 6 6 0.000009866 0.000012167 0.000008772 7 1 0.000001678 -0.000004993 -0.000001777 8 1 0.000001647 0.000005034 0.000001820 9 1 -0.000001951 -0.000016849 0.000002015 10 1 -0.000009602 -0.000000349 -0.000004335 11 1 -0.000009597 0.000000347 0.000004460 12 1 -0.000001945 0.000016958 -0.000002058 13 1 -0.000001963 -0.000009412 -0.000005501 14 1 -0.000002019 0.000009399 0.000005572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030172 RMS 0.000011764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039834 RMS 0.000010217 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 --- 0.00097 0.00605 0.00997 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03563 Eigenvalues --- 0.03942 0.07337 0.07925 0.07927 0.09531 Eigenvalues --- 0.10344 0.10563 0.10712 0.10907 0.14473 Eigenvalues --- 0.14635 0.15895 0.24754 0.25234 0.25331 Eigenvalues --- 0.25400 0.26478 0.27524 0.27748 0.28134 Eigenvalues --- 0.34109 0.37311 0.39311 0.42059 0.67499 Eigenvalues --- 0.72965 Angle between quadratic step and forces= 84.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051264 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91127 0.00002 0.00000 0.00006 0.00006 2.91133 R2 2.83810 -0.00003 0.00000 -0.00009 -0.00009 2.83801 R3 2.10149 0.00000 0.00000 -0.00001 -0.00001 2.10148 R4 2.09244 0.00001 0.00000 0.00005 0.00005 2.09249 R5 2.83810 -0.00003 0.00000 -0.00009 -0.00009 2.83801 R6 2.10149 0.00000 0.00000 -0.00001 -0.00001 2.10148 R7 2.09244 0.00001 0.00000 0.00005 0.00005 2.09249 R8 2.53660 -0.00004 0.00000 -0.00005 -0.00005 2.53654 R9 2.05392 -0.00002 0.00000 -0.00004 -0.00004 2.05388 R10 2.76796 -0.00002 0.00000 -0.00006 -0.00006 2.76790 R11 2.05449 -0.00001 0.00000 -0.00002 -0.00002 2.05447 R12 2.53660 -0.00004 0.00000 -0.00005 -0.00005 2.53654 R13 2.05449 -0.00001 0.00000 -0.00002 -0.00002 2.05447 R14 2.05392 -0.00002 0.00000 -0.00004 -0.00004 2.05388 A1 1.97847 0.00000 0.00000 0.00014 0.00014 1.97862 A2 1.91222 0.00000 0.00000 0.00002 0.00002 1.91224 A3 1.90966 0.00001 0.00000 -0.00001 -0.00001 1.90965 A4 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88455 A5 1.92587 0.00000 0.00000 -0.00011 -0.00011 1.92577 A6 1.84835 0.00000 0.00000 -0.00003 -0.00003 1.84832 A7 1.97847 0.00000 0.00000 0.00014 0.00014 1.97862 A8 1.91222 0.00000 0.00000 0.00002 0.00002 1.91224 A9 1.90966 0.00001 0.00000 -0.00001 -0.00001 1.90965 A10 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88455 A11 1.92588 0.00000 0.00000 -0.00011 -0.00011 1.92577 A12 1.84835 0.00000 0.00000 -0.00003 -0.00003 1.84832 A13 2.12759 0.00000 0.00000 0.00008 0.00008 2.12768 A14 2.01888 0.00000 0.00000 -0.00006 -0.00006 2.01882 A15 2.13627 0.00000 0.00000 -0.00002 -0.00002 2.13625 A16 2.10496 0.00001 0.00000 0.00004 0.00004 2.10500 A17 2.13637 -0.00001 0.00000 -0.00006 -0.00006 2.13631 A18 2.04185 0.00000 0.00000 0.00002 0.00002 2.04187 A19 2.10496 0.00001 0.00000 0.00004 0.00004 2.10500 A20 2.04185 0.00000 0.00000 0.00002 0.00002 2.04187 A21 2.13637 -0.00001 0.00000 -0.00006 -0.00006 2.13631 A22 2.12759 0.00000 0.00000 0.00008 0.00008 2.12768 A23 2.01888 0.00000 0.00000 -0.00006 -0.00006 2.01882 A24 2.13626 0.00000 0.00000 -0.00002 -0.00002 2.13625 D1 -0.57083 0.00000 0.00000 0.00100 0.00100 -0.56983 D2 1.53545 0.00000 0.00000 0.00108 0.00108 1.53653 D3 -2.72849 0.00000 0.00000 0.00105 0.00105 -2.72744 D4 1.53545 0.00000 0.00000 0.00108 0.00108 1.53653 D5 -2.64145 0.00000 0.00000 0.00116 0.00116 -2.64029 D6 -0.62221 0.00000 0.00000 0.00113 0.00113 -0.62108 D7 -2.72849 0.00000 0.00000 0.00105 0.00105 -2.72744 D8 -0.62221 0.00000 0.00000 0.00113 0.00113 -0.62108 D9 1.39704 0.00001 0.00000 0.00110 0.00110 1.39813 D10 0.40938 0.00000 0.00000 -0.00068 -0.00068 0.40870 D11 -2.76351 0.00000 0.00000 -0.00059 -0.00059 -2.76410 D12 -1.71246 0.00000 0.00000 -0.00078 -0.00078 -1.71324 D13 1.39783 0.00000 0.00000 -0.00069 -0.00069 1.39714 D14 2.55814 0.00000 0.00000 -0.00067 -0.00067 2.55746 D15 -0.61476 0.00000 0.00000 -0.00059 -0.00059 -0.61534 D16 0.40939 0.00000 0.00000 -0.00069 -0.00069 0.40870 D17 -2.76351 0.00000 0.00000 -0.00060 -0.00060 -2.76410 D18 -1.71246 0.00000 0.00000 -0.00079 -0.00079 -1.71324 D19 1.39784 0.00000 0.00000 -0.00070 -0.00070 1.39714 D20 2.55814 0.00000 0.00000 -0.00068 -0.00068 2.55746 D21 -0.61475 0.00000 0.00000 -0.00059 -0.00059 -0.61534 D22 -0.02727 0.00000 0.00000 -0.00005 -0.00005 -0.02732 D23 3.11695 0.00000 0.00000 -0.00009 -0.00009 3.11686 D24 -3.13545 0.00000 0.00000 -0.00014 -0.00014 -3.13560 D25 0.00877 0.00000 0.00000 -0.00019 -0.00019 0.00858 D26 -0.18642 0.00000 0.00000 0.00046 0.00046 -0.18596 D27 2.95269 0.00000 0.00000 0.00050 0.00050 2.95318 D28 2.95269 0.00000 0.00000 0.00050 0.00050 2.95318 D29 -0.19139 0.00000 0.00000 0.00053 0.00053 -0.19086 D30 -0.02726 0.00000 0.00000 -0.00006 -0.00006 -0.02732 D31 -3.13545 0.00000 0.00000 -0.00015 -0.00015 -3.13560 D32 3.11696 0.00000 0.00000 -0.00010 -0.00010 3.11686 D33 0.00877 0.00000 0.00000 -0.00019 -0.00019 0.00858 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.779716D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5019 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1121 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5019 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1121 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1073 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4647 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3581 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.562 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.4155 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.9781 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.3445 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9028 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3581 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.562 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.4155 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.978 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.3445 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.9028 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.9021 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.6735 -DE/DX = 0.0 ! ! A15 A(4,3,9) 122.399 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.6052 -DE/DX = 0.0 ! ! A17 A(3,4,10) 122.405 -DE/DX = 0.0 ! ! A18 A(5,4,10) 116.9896 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6051 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.9897 -DE/DX = 0.0 ! ! A21 A(6,5,11) 122.405 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9022 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.6734 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.7062 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 87.9749 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -156.331 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 87.975 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -151.3438 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -35.6498 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -156.3309 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -35.6498 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 80.0443 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 23.4557 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -158.3375 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -98.117 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 80.0898 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 146.5704 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -35.2229 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 23.4561 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -158.3372 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -98.1164 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 80.0902 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 146.5709 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -35.2225 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.5624 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 178.588 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -179.6481 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.5023 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -10.681 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 169.1765 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 169.1764 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -10.9661 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.562 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.6478 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 178.5884 -DE/DX = 0.0 ! ! 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SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 16:49:06 2017.