Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1540. 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 27-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder \pn\13chd.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 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=700000,71=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=700000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95975 0.5418 0. C 0.43541 0.5418 0. C 1.13295 1.74955 0. C -1.65713 1.74977 -0.00068 H -1.50951 -0.41052 0.00045 H 0.98492 -0.41072 0.00132 H 2.23263 1.74963 0.00063 H -2.75674 1.74995 -0.00086 C -0.95953 2.95798 -0.00168 H -1.26793 3.49219 -0.87598 H -1.26871 3.49387 0.87132 C 0.43529 2.95806 -0.0012 H 0.7436 3.49391 0.87213 H 0.74435 3.49244 -0.87517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,7) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,8) 1.0996 estimate D2E/DX2 ! ! R9 R(4,9) 1.3951 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3948 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(7,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A11 A(1,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,9) 119.992 estimate D2E/DX2 ! ! A13 A(4,9,10) 106.7884 estimate D2E/DX2 ! ! A14 A(4,9,11) 106.7781 estimate D2E/DX2 ! ! A15 A(4,9,12) 120.0047 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7665 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7768 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.994 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.7955 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.7873 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.765 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7731 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0149 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.041 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,9) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 121.508 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -121.4438 estimate D2E/DX2 ! ! D16 D(7,3,12,9) -179.9846 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -58.5107 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 58.5375 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 121.4398 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -121.52 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -0.0376 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -58.5345 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 58.5057 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.9881 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0131 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -121.4758 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 121.498 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -121.475 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 117.0361 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 0.0098 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 121.4962 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 0.0073 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -117.0189 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 -0.959752 0.541796 0.000000 2 6 0 0.435408 0.541796 0.000000 3 6 0 1.132946 1.749547 0.000000 4 6 0 -1.657134 1.749772 -0.000682 5 1 0 -1.509511 -0.410521 0.000450 6 1 0 0.984916 -0.410717 0.001315 7 1 0 2.232626 1.749627 0.000634 8 1 0 -2.756738 1.749955 -0.000862 9 6 0 -0.959533 2.957978 -0.001678 10 1 0 -1.267927 3.492192 -0.875982 11 1 0 -1.268712 3.493873 0.871320 12 6 0 0.435292 2.958056 -0.001199 13 1 0 0.743600 3.493908 0.872133 14 1 0 0.744346 3.492436 -0.875169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 1.394829 2.416183 2.790080 0.000000 5 H 1.099610 2.165553 3.412986 2.165331 0.000000 6 H 2.165414 1.099655 2.165330 3.412938 2.494427 7 H 3.413229 2.165375 1.099680 3.889760 4.320860 8 H 2.165365 3.413128 3.889684 1.099604 2.494641 9 C 2.416183 2.789946 2.416356 1.395138 3.413102 10 H 3.093082 3.517604 3.093275 1.988382 4.007202 11 H 3.093447 3.518236 3.093514 1.988253 4.007579 12 C 2.790065 2.416260 1.395427 2.416236 3.889675 13 H 3.518094 3.093633 1.988719 3.093112 4.591395 14 H 3.517975 3.093161 1.988616 3.093334 4.591259 6 7 8 9 10 6 H 0.000000 7 H 2.494768 0.000000 8 H 4.320704 4.989364 0.000000 9 C 3.889601 3.413209 2.165471 0.000000 10 H 4.591041 4.007351 2.453117 1.070000 0.000000 11 H 4.591467 4.007475 2.452789 1.070000 1.747303 12 C 3.413316 2.165806 3.412999 1.394825 1.987839 13 H 4.007824 2.453411 4.006976 1.987820 2.664986 14 H 4.007581 2.453445 4.007274 1.987922 2.012273 11 12 13 14 11 H 0.000000 12 C 1.987968 0.000000 13 H 2.012312 1.070000 0.000000 14 H 2.665075 1.070000 1.747303 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 1.267834 0.698469 0.000002 2 6 0 1.268774 -0.696690 0.000349 3 6 0 0.061494 -1.395042 -0.000240 4 6 0 0.059389 1.395037 -0.000252 5 1 0 2.219781 1.248870 0.000017 6 1 0 2.221658 -1.245557 -0.000227 7 1 0 0.062155 -2.494722 -0.000601 8 1 0 0.058465 2.494641 -0.000345 9 6 0 -1.148348 0.696622 0.000154 10 1 0 -1.683322 1.004873 0.874044 11 1 0 -1.683899 1.005223 -0.873259 12 6 0 -1.147485 -0.698203 0.000022 13 1 0 -1.682577 -1.007088 -0.873572 14 1 0 -1.682210 -1.007400 0.873731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4402081 5.3363763 2.7852613 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 134.0108117318 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(RAM1) = 0.824500060166E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.48861 -1.19539 -1.16990 -0.87487 -0.85065 Alpha occ. eigenvalues -- -0.65032 -0.61756 -0.60046 -0.56322 -0.51258 Alpha occ. eigenvalues -- -0.50167 -0.46514 -0.43044 -0.42464 -0.41681 Alpha occ. eigenvalues -- -0.30369 Alpha virt. eigenvalues -- 0.00408 0.07993 0.14277 0.14329 0.14913 Alpha virt. eigenvalues -- 0.16020 0.16105 0.17618 0.17927 0.18819 Alpha virt. eigenvalues -- 0.18854 0.18907 0.20054 0.21503 0.21656 Alpha virt. eigenvalues -- 0.22487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144657 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144615 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159415 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873347 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873368 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872086 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872111 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.120857 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914808 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.914822 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120841 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 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.914829 0.000000 14 H 0.000000 0.914820 Mulliken charges: 1 1 C -0.144657 2 C -0.144615 3 C -0.159424 4 C -0.159415 5 H 0.126653 6 H 0.126632 7 H 0.127914 8 H 0.127889 9 C -0.120857 10 H 0.085192 11 H 0.085178 12 C -0.120841 13 H 0.085171 14 H 0.085180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018004 2 C -0.017983 3 C -0.031510 4 C -0.031526 9 C 0.049513 12 C 0.049510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5057 Y= -0.0001 Z= -0.0003 Tot= 0.5057 N-N= 1.340108117318D+02 E-N=-2.253274705192D+02 KE=-2.039734259005D+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 -0.071954080 0.035874177 -0.000059872 2 6 0.071913656 0.035723955 0.000125196 3 6 0.015887523 -0.132187481 0.000038966 4 6 -0.015972774 -0.132589240 0.000051283 5 1 0.000546998 -0.000146921 0.000006842 6 1 -0.000540022 -0.000121538 -0.000038175 7 1 0.000124110 0.000352472 0.000000252 8 1 -0.000189109 0.000340411 0.000014217 9 6 -0.075748863 0.036731645 -0.000050727 10 1 -0.023130490 0.029855357 -0.037054236 11 1 -0.023140060 0.029941898 0.036975244 12 6 0.075915622 0.036476939 0.000023310 13 1 0.023136255 0.029901642 0.036986336 14 1 0.023151233 0.029846683 -0.037018634 ------------------------------------------------------------------- Cartesian Forces: Max 0.132589240 RMS 0.041931916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153717801 RMS 0.030264655 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04425 0.04676 0.06620 Eigenvalues --- 0.06829 0.10959 0.10964 0.11004 0.13219 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22188 0.33718 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42159 0.42249 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.19413153D-01 EMin= 2.15195106D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.05704199 RMS(Int)= 0.00070035 Iteration 2 RMS(Cart)= 0.00091481 RMS(Int)= 0.00024032 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00024032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05587 0.00000 0.05458 0.05418 2.69065 R2 2.63584 -0.03870 0.00000 -0.04545 -0.04566 2.59019 R3 2.07796 -0.00015 0.00000 -0.00020 -0.00020 2.07776 R4 2.63562 -0.03859 0.00000 -0.04533 -0.04553 2.59009 R5 2.07805 -0.00016 0.00000 -0.00023 -0.00023 2.07782 R6 2.07809 0.00012 0.00000 0.00017 0.00017 2.07827 R7 2.63697 0.09909 0.00000 0.11154 0.11173 2.74870 R8 2.07795 0.00019 0.00000 0.00026 0.00026 2.07821 R9 2.63643 0.09944 0.00000 0.11185 0.11204 2.74846 R10 2.02201 0.05185 0.00000 0.06723 0.06723 2.08924 R11 2.02201 0.05185 0.00000 0.06724 0.06724 2.08924 R12 2.63584 0.15372 0.00000 0.17419 0.17459 2.81042 R13 2.02201 0.05183 0.00000 0.06721 0.06721 2.08922 R14 2.02201 0.05183 0.00000 0.06721 0.06721 2.08922 A1 2.09437 0.01983 0.00000 0.01950 0.01881 2.11317 A2 2.09435 -0.01048 0.00000 -0.01105 -0.01070 2.08365 A3 2.09447 -0.00935 0.00000 -0.00845 -0.00811 2.08636 A4 2.09455 0.01983 0.00000 0.01948 0.01878 2.11333 A5 2.09406 -0.01046 0.00000 -0.01099 -0.01064 2.08342 A6 2.09458 -0.00937 0.00000 -0.00849 -0.00814 2.08644 A7 2.09462 -0.00564 0.00000 -0.00998 -0.00993 2.08469 A8 2.09429 0.01200 0.00000 0.02164 0.02153 2.11583 A9 2.09427 -0.00637 0.00000 -0.01165 -0.01160 2.08267 A10 2.09453 -0.00562 0.00000 -0.00999 -0.00993 2.08460 A11 2.09440 0.01195 0.00000 0.02159 0.02148 2.11588 A12 2.09426 -0.00633 0.00000 -0.01160 -0.01155 2.08271 A13 1.86381 0.00672 0.00000 0.00478 0.00488 1.86869 A14 1.86363 0.00675 0.00000 0.00486 0.00496 1.86859 A15 2.09448 -0.03182 0.00000 -0.04113 -0.04033 2.05415 A16 1.91063 -0.00954 0.00000 -0.02097 -0.02125 1.88938 A17 1.86343 0.01396 0.00000 0.02562 0.02536 1.88879 A18 1.86361 0.01395 0.00000 0.02558 0.02532 1.88893 A19 2.09429 -0.03178 0.00000 -0.04108 -0.04028 2.05401 A20 1.86393 0.00669 0.00000 0.00474 0.00483 1.86877 A21 1.86379 0.00671 0.00000 0.00478 0.00488 1.86867 A22 1.86340 0.01398 0.00000 0.02567 0.02541 1.88881 A23 1.86354 0.01394 0.00000 0.02560 0.02534 1.88888 A24 1.91063 -0.00953 0.00000 -0.02096 -0.02124 1.88939 D1 0.00056 -0.00001 0.00000 -0.00008 -0.00008 0.00049 D2 3.14078 0.00002 0.00000 0.00007 0.00007 3.14085 D3 -3.14112 0.00000 0.00000 -0.00003 -0.00004 -3.14116 D4 -0.00091 0.00003 0.00000 0.00012 0.00011 -0.00079 D5 3.14140 0.00003 0.00000 0.00008 0.00008 3.14148 D6 0.00026 0.00002 0.00000 0.00003 0.00003 0.00029 D7 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00006 D8 -3.14124 0.00000 0.00000 -0.00001 -0.00001 -3.14125 D9 3.14093 0.00001 0.00000 0.00006 0.00006 3.14099 D10 -0.00099 0.00002 0.00000 0.00009 0.00009 -0.00090 D11 0.00072 -0.00002 0.00000 -0.00009 -0.00009 0.00063 D12 -3.14120 -0.00001 0.00000 -0.00006 -0.00006 -3.14126 D13 0.00060 -0.00002 0.00000 -0.00006 -0.00005 0.00054 D14 2.12071 0.00219 0.00000 0.00974 0.00985 2.13057 D15 -2.11959 -0.00221 0.00000 -0.00979 -0.00991 -2.12950 D16 -3.14132 -0.00001 0.00000 -0.00003 -0.00003 -3.14135 D17 -1.02120 0.00220 0.00000 0.00977 0.00988 -1.01132 D18 1.02167 -0.00220 0.00000 -0.00976 -0.00988 1.01180 D19 2.11952 0.00220 0.00000 0.00977 0.00989 2.12941 D20 -2.12092 -0.00218 0.00000 -0.00970 -0.00982 -2.13074 D21 -0.00066 0.00002 0.00000 0.00004 0.00004 -0.00061 D22 -1.02162 0.00219 0.00000 0.00973 0.00984 -1.01178 D23 1.02112 -0.00219 0.00000 -0.00974 -0.00986 1.01125 D24 3.14138 0.00001 0.00000 0.00000 0.00000 3.14138 D25 0.00023 -0.00001 0.00000 -0.00003 -0.00003 0.00020 D26 -2.12015 0.00136 0.00000 0.00048 0.00063 -2.11952 D27 2.12054 -0.00138 0.00000 -0.00054 -0.00069 2.11985 D28 -2.12014 0.00137 0.00000 0.00050 0.00065 -2.11949 D29 2.04266 0.00273 0.00000 0.00101 0.00131 2.04397 D30 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D31 2.12051 -0.00136 0.00000 -0.00048 -0.00063 2.11988 D32 0.00013 0.00001 0.00000 0.00003 0.00003 0.00016 D33 -2.04237 -0.00273 0.00000 -0.00100 -0.00130 -2.04366 Item Value Threshold Converged? Maximum Force 0.153718 0.000450 NO RMS Force 0.030265 0.000300 NO Maximum Displacement 0.157352 0.001800 NO RMS Displacement 0.056983 0.001200 NO Predicted change in Energy=-5.725655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974110 0.533640 0.000000 2 6 0 0.449720 0.533653 0.000075 3 6 0 1.157366 1.707463 0.000035 4 6 0 -1.681624 1.707589 -0.000685 5 1 0 -1.513586 -0.424415 0.000452 6 1 0 0.989008 -0.424544 0.001345 7 1 0 2.256687 1.675981 0.000674 8 1 0 -2.780919 1.676160 -0.000835 9 6 0 -1.005712 2.995414 -0.001722 10 1 0 -1.351085 3.542435 -0.898266 11 1 0 -1.351851 3.544160 0.893471 12 6 0 0.481501 2.995456 -0.001208 13 1 0 0.826867 3.544094 0.894333 14 1 0 0.827562 3.542608 -0.897389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423830 0.000000 3 C 2.433320 1.370617 0.000000 4 C 1.370669 2.433261 2.838990 0.000000 5 H 1.099502 2.184597 3.417439 2.138617 0.000000 6 H 2.184480 1.099534 2.138644 3.417349 2.502594 7 H 3.426804 2.137766 1.099772 3.938438 4.315857 8 H 2.137735 3.426712 3.938409 1.099744 2.453274 9 C 2.461978 2.859817 2.517484 1.454425 3.457337 10 H 3.162568 3.619763 3.235180 2.069194 4.070627 11 H 3.162944 3.620355 3.235406 2.069120 4.071024 12 C 2.859954 2.462008 1.454551 2.517481 3.959279 13 H 3.620246 3.163019 2.069350 3.235171 4.693166 14 H 3.620113 3.162597 2.069275 3.235334 4.693013 6 7 8 9 10 6 H 0.000000 7 H 2.453409 0.000000 8 H 4.315705 5.037606 0.000000 9 C 3.959171 3.519113 2.211740 0.000000 10 H 4.692788 4.160259 2.516504 1.105579 0.000000 11 H 4.693200 4.160376 2.516236 1.105579 1.791738 12 C 3.457451 2.211855 3.519080 1.487213 2.112409 13 H 4.071093 2.516516 4.160123 2.112418 2.820796 14 H 4.070883 2.516587 4.160357 2.112471 2.178647 11 12 13 14 11 H 0.000000 12 C 2.112512 0.000000 13 H 2.178718 1.105565 0.000000 14 H 2.820819 1.105565 1.791722 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 1.273996 0.711139 0.000018 2 6 0 1.273063 -0.712690 0.000317 3 6 0 0.098797 -1.419577 -0.000217 4 6 0 0.100505 1.419413 -0.000242 5 1 0 2.232401 1.249996 0.000043 6 1 0 2.230912 -1.252598 -0.000192 7 1 0 0.129568 -2.518918 -0.000546 8 1 0 0.132645 2.518687 -0.000362 9 6 0 -1.187757 0.744333 0.000139 10 1 0 -1.735134 1.090295 0.896238 11 1 0 -1.735701 1.090591 -0.895500 12 6 0 -1.188759 -0.742880 0.000015 13 1 0 -1.737041 -1.088127 -0.895789 14 1 0 -1.736715 -1.088351 0.895933 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1697481 5.1333745 2.6635931 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 132.1916514939 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\13chd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000005 0.000661 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(RAM1) = 0.350327467970E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0017 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 -0.034191949 0.023430120 -0.000046820 2 6 0.034177315 0.023332474 0.000106402 3 6 -0.012336605 -0.053187801 -0.000017875 4 6 0.012323269 -0.053337185 -0.000000003 5 1 0.001971087 -0.001551738 0.000006931 6 1 -0.001963484 -0.001531740 -0.000033091 7 1 -0.000551593 0.003771196 -0.000002392 8 1 0.000527233 0.003772347 0.000009467 9 6 -0.016068575 0.006598080 -0.000000519 10 1 -0.006956957 0.010540606 -0.011062060 11 1 -0.006950369 0.010571185 0.011034736 12 6 0.016099578 0.006494183 0.000018411 13 1 0.006960388 0.010555477 0.011044437 14 1 0.006960662 0.010542797 -0.011057624 ------------------------------------------------------------------- Cartesian Forces: Max 0.053337185 RMS 0.016315686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032532405 RMS 0.009042465 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= -4.74D-02 DEPred=-5.73D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0371D-01 Trust test= 8.28D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04539 0.04771 0.06606 Eigenvalues --- 0.06846 0.10719 0.10750 0.10830 0.13001 Eigenvalues --- 0.15936 0.16000 0.16000 0.16000 0.21860 Eigenvalues --- 0.22000 0.22103 0.33716 0.33720 0.33724 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37826 Eigenvalues --- 0.42290 0.42951 0.45100 0.46432 0.46465 Eigenvalues --- 0.67366 RFO step: Lambda=-5.33089922D-03 EMin= 2.15198207D-02 Quartic linear search produced a step of 0.49230. Iteration 1 RMS(Cart)= 0.02893172 RMS(Int)= 0.00047121 Iteration 2 RMS(Cart)= 0.00052410 RMS(Int)= 0.00025377 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69065 0.01681 0.02667 0.00591 0.03213 2.72277 R2 2.59019 -0.02668 -0.02248 -0.05227 -0.07498 2.51521 R3 2.07776 0.00038 -0.00010 0.00184 0.00174 2.07950 R4 2.59009 -0.02663 -0.02242 -0.05221 -0.07486 2.51523 R5 2.07782 0.00037 -0.00011 0.00180 0.00169 2.07951 R6 2.07827 -0.00066 0.00009 -0.00301 -0.00292 2.07534 R7 2.74870 0.02561 0.05500 -0.00187 0.05333 2.80204 R8 2.07821 -0.00063 0.00013 -0.00297 -0.00284 2.07537 R9 2.74846 0.02572 0.05516 -0.00182 0.05353 2.80200 R10 2.08924 0.01636 0.03310 0.01185 0.04495 2.13419 R11 2.08924 0.01636 0.03310 0.01185 0.04495 2.13419 R12 2.81042 0.03253 0.08595 -0.02567 0.06073 2.87115 R13 2.08922 0.01636 0.03309 0.01187 0.04496 2.13417 R14 2.08922 0.01636 0.03309 0.01188 0.04496 2.13418 A1 2.11317 0.00330 0.00926 -0.01334 -0.00488 2.10830 A2 2.08365 -0.00423 -0.00527 -0.01543 -0.02030 2.06335 A3 2.08636 0.00093 -0.00399 0.02877 0.02518 2.11154 A4 2.11333 0.00328 0.00925 -0.01346 -0.00502 2.10831 A5 2.08342 -0.00420 -0.00524 -0.01525 -0.02009 2.06333 A6 2.08644 0.00092 -0.00401 0.02871 0.02511 2.11155 A7 2.08469 0.00015 -0.00489 0.01953 0.01472 2.09941 A8 2.11583 0.00750 0.01060 0.02985 0.04030 2.15613 A9 2.08267 -0.00765 -0.00571 -0.04939 -0.05502 2.02765 A10 2.08460 0.00016 -0.00489 0.01958 0.01476 2.09936 A11 2.11588 0.00748 0.01058 0.02985 0.04028 2.15615 A12 2.08271 -0.00764 -0.00569 -0.04943 -0.05504 2.02767 A13 1.86869 0.00344 0.00240 0.01576 0.01821 1.88690 A14 1.86859 0.00346 0.00244 0.01597 0.01846 1.88705 A15 2.05415 -0.01080 -0.01985 -0.01650 -0.03541 2.01875 A16 1.88938 -0.00364 -0.01046 -0.02128 -0.03193 1.85746 A17 1.88879 0.00383 0.01248 0.00233 0.01473 1.90351 A18 1.88893 0.00382 0.01246 0.00226 0.01464 1.90357 A19 2.05401 -0.01077 -0.01983 -0.01640 -0.03528 2.01874 A20 1.86877 0.00343 0.00238 0.01575 0.01817 1.88694 A21 1.86867 0.00344 0.00240 0.01583 0.01827 1.88694 A22 1.88881 0.00383 0.01251 0.00238 0.01481 1.90362 A23 1.88888 0.00382 0.01248 0.00224 0.01463 1.90351 A24 1.88939 -0.00363 -0.01046 -0.02127 -0.03191 1.85748 D1 0.00049 -0.00002 -0.00004 -0.00071 -0.00075 -0.00026 D2 3.14085 0.00002 0.00004 0.00062 0.00064 3.14149 D3 -3.14116 -0.00001 -0.00002 -0.00040 -0.00042 -3.14158 D4 -0.00079 0.00002 0.00006 0.00093 0.00097 0.00018 D5 3.14148 0.00001 0.00004 0.00049 0.00053 -3.14117 D6 0.00029 0.00001 0.00002 0.00015 0.00016 0.00045 D7 -0.00006 0.00001 0.00002 0.00018 0.00020 0.00014 D8 -3.14125 0.00000 -0.00001 -0.00016 -0.00018 -3.14143 D9 3.14099 0.00001 0.00003 0.00055 0.00058 3.14157 D10 -0.00090 0.00002 0.00004 0.00082 0.00087 -0.00003 D11 0.00063 -0.00001 -0.00004 -0.00075 -0.00081 -0.00019 D12 -3.14126 -0.00001 -0.00003 -0.00049 -0.00053 3.14140 D13 0.00054 -0.00001 -0.00003 -0.00038 -0.00041 0.00013 D14 2.13057 0.00041 0.00485 0.00422 0.00909 2.13966 D15 -2.12950 -0.00042 -0.00488 -0.00486 -0.00975 -2.13925 D16 -3.14135 0.00000 -0.00001 -0.00011 -0.00013 -3.14147 D17 -1.01132 0.00042 0.00487 0.00450 0.00937 -1.00195 D18 1.01180 -0.00041 -0.00486 -0.00458 -0.00946 1.00233 D19 2.12941 0.00042 0.00487 0.00473 0.00961 2.13903 D20 -2.13074 -0.00040 -0.00483 -0.00429 -0.00913 -2.13987 D21 -0.00061 0.00001 0.00002 0.00027 0.00028 -0.00033 D22 -1.01178 0.00041 0.00485 0.00437 0.00924 -1.00254 D23 1.01125 -0.00041 -0.00485 -0.00464 -0.00951 1.00174 D24 3.14138 0.00000 0.00000 -0.00009 -0.00009 3.14129 D25 0.00020 0.00000 -0.00001 -0.00015 -0.00017 0.00004 D26 -2.11952 -0.00009 0.00031 -0.01149 -0.01110 -2.13062 D27 2.11985 0.00008 -0.00034 0.01117 0.01076 2.13061 D28 -2.11949 -0.00009 0.00032 -0.01138 -0.01100 -2.13049 D29 2.04397 -0.00018 0.00064 -0.02272 -0.02194 2.02204 D30 0.00015 0.00000 -0.00001 -0.00006 -0.00007 0.00008 D31 2.11988 0.00009 -0.00031 0.01130 0.01093 2.13080 D32 0.00016 0.00000 0.00001 -0.00003 -0.00001 0.00014 D33 -2.04366 0.00018 -0.00064 0.02263 0.02185 -2.02181 Item Value Threshold Converged? Maximum Force 0.032532 0.000450 NO RMS Force 0.009042 0.000300 NO Maximum Displacement 0.074392 0.001800 NO RMS Displacement 0.028879 0.001200 NO Predicted change in Energy=-6.123716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982615 0.527821 -0.000052 2 6 0 0.458216 0.527780 0.000559 3 6 0 1.139724 1.671072 0.000046 4 6 0 -1.664035 1.671151 -0.000843 5 1 0 -1.503007 -0.441777 0.000424 6 1 0 0.978532 -0.441864 0.001304 7 1 0 2.237906 1.661264 0.000539 8 1 0 -2.762231 1.661371 -0.000905 9 6 0 -1.021801 3.007598 -0.001713 10 1 0 -1.390352 3.573629 -0.906837 11 1 0 -1.391016 3.575304 0.902087 12 6 0 0.497547 3.007569 -0.001203 13 1 0 0.866234 3.575118 0.902901 14 1 0 0.866721 3.573658 -0.906027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440830 0.000000 3 C 2.410673 1.331004 0.000000 4 C 1.330991 2.410653 2.803760 0.000000 5 H 1.100422 2.187792 3.383513 2.119055 0.000000 6 H 2.187781 1.100427 2.119076 3.383489 2.481538 7 H 3.414153 2.109995 1.098225 3.901953 4.291527 8 H 2.109970 3.414134 3.901967 1.098239 2.451302 9 C 2.480087 2.887898 2.541358 1.482753 3.482779 10 H 3.203975 3.676651 3.292939 2.124888 4.118167 11 H 3.204341 3.676930 3.293087 2.124999 4.118553 12 C 2.887911 2.480102 1.482774 2.541348 3.987506 13 H 3.676898 3.204211 2.124931 3.293038 4.750074 14 H 3.676677 3.204083 2.124931 3.292964 4.749839 6 7 8 9 10 6 H 0.000000 7 H 2.451361 0.000000 8 H 4.291493 5.000137 0.000000 9 C 3.987497 3.526799 2.200323 0.000000 10 H 4.749791 4.200562 2.521804 1.129367 0.000000 11 H 4.750138 4.200644 2.521659 1.129364 1.808924 12 C 3.482807 2.200316 3.526812 1.519349 2.169045 13 H 4.118450 2.521622 4.200601 2.169120 2.892634 14 H 4.118272 2.521757 4.200640 2.169037 2.257072 11 12 13 14 11 H 0.000000 12 C 2.169084 0.000000 13 H 2.257250 1.129356 0.000000 14 H 2.892517 1.129359 1.808929 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 1.272596 0.720308 0.000113 2 6 0 1.272470 -0.720523 -0.000020 3 6 0 0.129099 -1.401898 -0.000077 4 6 0 0.129344 1.401861 -0.000117 5 1 0 2.242254 1.240587 0.000140 6 1 0 2.242054 -1.240951 0.000082 7 1 0 0.138780 -2.500081 -0.000199 8 1 0 0.139252 2.500056 -0.000412 9 6 0 -1.207177 0.759783 0.000036 10 1 0 -1.773795 1.128698 0.904643 11 1 0 -1.774211 1.128763 -0.904281 12 6 0 -1.207325 -0.759566 0.000030 13 1 0 -1.774286 -1.128486 -0.904347 14 1 0 -1.774085 -1.128374 0.904581 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1776944 5.0369183 2.6411750 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 131.7704627543 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\13chd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000006 -0.000265 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(RAM1) = 0.286213842759E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0014 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 0.000530003 -0.014478157 0.000034007 2 6 -0.000516385 -0.014470433 -0.000018407 3 6 0.007270688 0.013737404 -0.000004909 4 6 -0.007297762 0.013741708 -0.000010319 5 1 0.001309503 -0.001451824 -0.000001077 6 1 -0.001308964 -0.001447365 0.000007886 7 1 0.002652027 0.002594418 -0.000000548 8 1 -0.002644584 0.002598452 -0.000009273 9 6 -0.003494707 0.002119183 -0.000001521 10 1 0.000664659 -0.001255585 0.002182731 11 1 0.000668978 -0.001268357 -0.002180566 12 6 0.003502473 0.002095390 -0.000000661 13 1 -0.000671814 -0.001259169 -0.002177915 14 1 -0.000664114 -0.001255667 0.002180571 ------------------------------------------------------------------- Cartesian Forces: Max 0.014478157 RMS 0.004876767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018318337 RMS 0.003469223 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.41D-03 DEPred=-6.12D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7427D-01 Trust test= 1.05D+00 RLast= 2.25D-01 DXMaxT set to 6.74D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04623 0.04821 0.06604 Eigenvalues --- 0.06773 0.10503 0.10541 0.10594 0.12836 Eigenvalues --- 0.14763 0.16000 0.16000 0.16001 0.21634 Eigenvalues --- 0.22000 0.22008 0.33664 0.33721 0.33723 Eigenvalues --- 0.33735 0.37230 0.37230 0.37230 0.37618 Eigenvalues --- 0.42186 0.44008 0.46418 0.46463 0.52975 Eigenvalues --- 0.58101 RFO step: Lambda=-1.31278276D-03 EMin= 2.15205296D-02 Quartic linear search produced a step of -0.14295. Iteration 1 RMS(Cart)= 0.01235952 RMS(Int)= 0.00007941 Iteration 2 RMS(Cart)= 0.00008282 RMS(Int)= 0.00002570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72277 0.00721 -0.00459 0.02157 0.01702 2.73980 R2 2.51521 0.01832 0.01072 0.02019 0.03093 2.54614 R3 2.07950 0.00066 -0.00025 0.00202 0.00177 2.08127 R4 2.51523 0.01830 0.01070 0.02016 0.03088 2.54612 R5 2.07951 0.00066 -0.00024 0.00200 0.00176 2.08127 R6 2.07534 0.00263 0.00042 0.00619 0.00661 2.08195 R7 2.80204 0.00001 -0.00762 0.01064 0.00300 2.80503 R8 2.07537 0.00262 0.00041 0.00619 0.00659 2.08197 R9 2.80200 0.00002 -0.00765 0.01070 0.00303 2.80502 R10 2.13419 -0.00260 -0.00643 0.00316 -0.00326 2.13093 R11 2.13419 -0.00260 -0.00643 0.00315 -0.00328 2.13091 R12 2.87115 0.00305 -0.00868 0.01757 0.00884 2.88000 R13 2.13417 -0.00260 -0.00643 0.00316 -0.00326 2.13091 R14 2.13418 -0.00259 -0.00643 0.00317 -0.00326 2.13092 A1 2.10830 -0.00200 0.00070 -0.00418 -0.00340 2.10490 A2 2.06335 -0.00091 0.00290 -0.01260 -0.00974 2.05361 A3 2.11154 0.00291 -0.00360 0.01678 0.01314 2.12468 A4 2.10831 -0.00200 0.00072 -0.00421 -0.00341 2.10490 A5 2.06333 -0.00091 0.00287 -0.01254 -0.00971 2.05362 A6 2.11155 0.00291 -0.00359 0.01675 0.01312 2.12467 A7 2.09941 0.00312 -0.00210 0.01897 0.01686 2.11627 A8 2.15613 -0.00081 -0.00576 0.00475 -0.00100 2.15513 A9 2.02765 -0.00231 0.00787 -0.02372 -0.01586 2.01178 A10 2.09936 0.00313 -0.00211 0.01901 0.01690 2.11626 A11 2.15615 -0.00082 -0.00576 0.00472 -0.00102 2.15513 A12 2.02767 -0.00231 0.00787 -0.02374 -0.01588 2.01179 A13 1.88690 -0.00095 -0.00260 0.00151 -0.00109 1.88580 A14 1.88705 -0.00096 -0.00264 0.00149 -0.00115 1.88590 A15 2.01875 0.00282 0.00506 -0.00056 0.00440 2.02315 A16 1.85746 0.00023 0.00456 -0.00824 -0.00367 1.85378 A17 1.90351 -0.00066 -0.00211 0.00251 0.00040 1.90392 A18 1.90357 -0.00065 -0.00209 0.00249 0.00040 1.90396 A19 2.01874 0.00282 0.00504 -0.00052 0.00443 2.02316 A20 1.88694 -0.00095 -0.00260 0.00151 -0.00109 1.88585 A21 1.88694 -0.00096 -0.00261 0.00148 -0.00113 1.88581 A22 1.90362 -0.00066 -0.00212 0.00248 0.00036 1.90398 A23 1.90351 -0.00065 -0.00209 0.00250 0.00041 1.90392 A24 1.85748 0.00023 0.00456 -0.00825 -0.00368 1.85380 D1 -0.00026 0.00001 0.00011 0.00013 0.00024 -0.00002 D2 3.14149 0.00000 -0.00009 0.00014 0.00005 3.14154 D3 -3.14158 0.00000 0.00006 -0.00004 0.00002 -3.14155 D4 0.00018 -0.00001 -0.00014 -0.00003 -0.00016 0.00001 D5 -3.14117 -0.00001 -0.00008 -0.00013 -0.00021 -3.14138 D6 0.00045 -0.00001 -0.00002 -0.00023 -0.00025 0.00020 D7 0.00014 0.00000 -0.00003 0.00004 0.00001 0.00015 D8 -3.14143 0.00000 0.00003 -0.00006 -0.00003 -3.14146 D9 3.14157 -0.00001 -0.00008 -0.00005 -0.00013 3.14144 D10 -0.00003 0.00000 -0.00012 0.00005 -0.00008 -0.00011 D11 -0.00019 0.00000 0.00012 -0.00006 0.00006 -0.00012 D12 3.14140 0.00000 0.00008 0.00004 0.00011 3.14151 D13 0.00013 0.00000 0.00006 -0.00012 -0.00006 0.00007 D14 2.13966 0.00035 -0.00130 0.00394 0.00264 2.14230 D15 -2.13925 -0.00036 0.00139 -0.00419 -0.00280 -2.14204 D16 -3.14147 0.00000 0.00002 -0.00003 -0.00001 -3.14148 D17 -1.00195 0.00035 -0.00134 0.00403 0.00269 -0.99926 D18 1.00233 -0.00036 0.00135 -0.00409 -0.00274 0.99959 D19 2.13903 0.00036 -0.00137 0.00421 0.00284 2.14187 D20 -2.13987 -0.00035 0.00131 -0.00390 -0.00259 -2.14247 D21 -0.00033 0.00000 -0.00004 0.00014 0.00010 -0.00023 D22 -1.00254 0.00036 -0.00132 0.00412 0.00281 -0.99973 D23 1.00174 -0.00035 0.00136 -0.00399 -0.00263 0.99911 D24 3.14129 0.00000 0.00001 0.00005 0.00006 3.14135 D25 0.00004 0.00000 0.00002 0.00003 0.00006 0.00009 D26 -2.13062 -0.00023 0.00159 -0.00352 -0.00194 -2.13256 D27 2.13061 0.00023 -0.00154 0.00357 0.00204 2.13264 D28 -2.13049 -0.00023 0.00157 -0.00353 -0.00196 -2.13244 D29 2.02204 -0.00045 0.00314 -0.00708 -0.00395 2.01809 D30 0.00008 0.00000 0.00001 0.00001 0.00002 0.00011 D31 2.13080 0.00022 -0.00156 0.00355 0.00199 2.13279 D32 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00014 D33 -2.02181 0.00045 -0.00312 0.00709 0.00397 -2.01785 Item Value Threshold Converged? Maximum Force 0.018318 0.000450 NO RMS Force 0.003469 0.000300 NO Maximum Displacement 0.047299 0.001800 NO RMS Displacement 0.012349 0.001200 NO Predicted change in Energy=-8.427985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987114 0.514124 0.000054 2 6 0 0.462725 0.514083 0.000509 3 6 0 1.148645 1.673762 -0.000010 4 6 0 -1.672976 1.673853 -0.000870 5 1 0 -1.498474 -0.461327 0.000551 6 1 0 0.974034 -0.461393 0.001315 7 1 0 2.250297 1.686261 0.000473 8 1 0 -2.774633 1.686401 -0.001022 9 6 0 -1.024143 3.008890 -0.001730 10 1 0 -1.392540 3.575797 -0.904211 11 1 0 -1.393216 3.577394 0.899458 12 6 0 0.499886 3.008840 -0.001198 13 1 0 0.868386 3.577193 0.900318 14 1 0 0.868947 3.575816 -0.903357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449839 0.000000 3 C 2.430273 1.347346 0.000000 4 C 1.347359 2.430285 2.821621 0.000000 5 H 1.101360 2.190371 3.400860 2.142299 0.000000 6 H 2.190374 1.101359 2.142283 3.400874 2.472509 7 H 3.443071 2.137618 1.101723 3.923293 4.320349 8 H 2.137629 3.443083 3.923299 1.101729 2.498263 9 C 2.495041 2.904280 2.550211 1.484355 3.502485 10 H 3.218059 3.692508 3.300445 2.124162 4.138621 11 H 3.218302 3.692763 3.300593 2.124223 4.138886 12 C 2.904269 2.495034 1.484359 2.550200 4.004435 13 H 3.692661 3.218207 2.124190 3.300510 4.766681 14 H 3.692570 3.218105 2.124165 3.300503 4.766577 6 7 8 9 10 6 H 0.000000 7 H 2.498252 0.000000 8 H 4.320363 5.024930 0.000000 9 C 4.004445 3.531474 2.193899 0.000000 10 H 4.766503 4.202269 2.509133 1.127640 0.000000 11 H 4.766795 4.202350 2.508990 1.127631 1.803670 12 C 3.502476 2.193891 3.531475 1.524029 2.172130 13 H 4.138785 2.508989 4.202273 2.172170 2.892769 14 H 4.138663 2.509075 4.202354 2.172125 2.261487 11 12 13 14 11 H 0.000000 12 C 2.172158 0.000000 13 H 2.261602 1.127630 0.000000 14 H 2.892668 1.127635 1.803676 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 1.283951 0.725040 0.000033 2 6 0 1.284089 -0.724800 0.000034 3 6 0 0.124456 -1.410797 -0.000048 4 6 0 0.124177 1.410824 -0.000076 5 1 0 2.259368 1.236465 0.000062 6 1 0 2.259600 -1.236044 0.000075 7 1 0 0.112032 -2.512450 -0.000194 8 1 0 0.111554 2.512480 -0.000280 9 6 0 -1.210817 0.761901 0.000048 10 1 0 -1.778385 1.130544 0.902014 11 1 0 -1.778711 1.130653 -0.901656 12 6 0 -1.210665 -0.762127 -0.000005 13 1 0 -1.778359 -1.130949 -0.901805 14 1 0 -1.778252 -1.130943 0.901871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1278841 4.9841728 2.6132032 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 131.4069990158 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\13chd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000002 -0.000092 Ang= -0.01 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(RAM1) = 0.280922407051E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0014 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 -0.001278983 0.006087692 -0.000002081 2 6 0.001270218 0.006074471 -0.000007226 3 6 -0.004503598 -0.004069899 0.000005142 4 6 0.004506775 -0.004086504 0.000007846 5 1 0.000778964 0.001098642 0.000001027 6 1 -0.000779435 0.001097000 0.000000479 7 1 -0.000717740 0.000020055 -0.000003606 8 1 0.000722145 0.000020365 -0.000004323 9 6 0.000209428 -0.001263752 -0.000003277 10 1 0.000714988 -0.000926589 0.001098620 11 1 0.000717066 -0.000931338 -0.001093269 12 6 -0.000206662 -0.001267724 -0.000002421 13 1 -0.000717988 -0.000927887 -0.001093574 14 1 -0.000715179 -0.000924532 0.001096664 ------------------------------------------------------------------- Cartesian Forces: Max 0.006087692 RMS 0.002007803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008025540 RMS 0.001638912 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.29D-04 DEPred=-8.43D-04 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 1.1340D+00 1.9543D-01 Trust test= 6.28D-01 RLast= 6.51D-02 DXMaxT set to 6.74D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04601 0.04799 0.06593 Eigenvalues --- 0.06772 0.10545 0.10574 0.10637 0.12871 Eigenvalues --- 0.13959 0.16000 0.16000 0.16006 0.21792 Eigenvalues --- 0.22000 0.22005 0.33612 0.33722 0.33723 Eigenvalues --- 0.33897 0.37230 0.37230 0.37230 0.37894 Eigenvalues --- 0.42227 0.44191 0.46411 0.46461 0.56084 Eigenvalues --- 0.83356 RFO step: Lambda=-8.34319045D-05 EMin= 2.15207476D-02 Quartic linear search produced a step of -0.26869. Iteration 1 RMS(Cart)= 0.00368245 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73980 -0.00311 -0.00457 0.00009 -0.00448 2.73532 R2 2.54614 -0.00803 -0.00831 -0.00100 -0.00931 2.53683 R3 2.08127 -0.00133 -0.00048 -0.00225 -0.00273 2.07854 R4 2.54612 -0.00801 -0.00830 -0.00098 -0.00928 2.53683 R5 2.08127 -0.00133 -0.00047 -0.00225 -0.00273 2.07854 R6 2.08195 -0.00072 -0.00178 0.00063 -0.00114 2.08081 R7 2.80503 -0.00351 -0.00080 -0.00406 -0.00487 2.80016 R8 2.08197 -0.00072 -0.00177 0.00062 -0.00115 2.08081 R9 2.80502 -0.00351 -0.00081 -0.00405 -0.00486 2.80016 R10 2.13093 -0.00158 0.00088 -0.00416 -0.00328 2.12765 R11 2.13091 -0.00158 0.00088 -0.00416 -0.00328 2.12763 R12 2.88000 -0.00326 -0.00238 -0.00091 -0.00329 2.87671 R13 2.13091 -0.00158 0.00088 -0.00416 -0.00328 2.12763 R14 2.13092 -0.00158 0.00088 -0.00415 -0.00328 2.12764 A1 2.10490 0.00070 0.00091 0.00077 0.00168 2.10658 A2 2.05361 -0.00054 0.00262 -0.00386 -0.00124 2.05237 A3 2.12468 -0.00016 -0.00353 0.00309 -0.00044 2.12424 A4 2.10490 0.00070 0.00092 0.00077 0.00169 2.10658 A5 2.05362 -0.00054 0.00261 -0.00386 -0.00125 2.05236 A6 2.12467 -0.00016 -0.00353 0.00309 -0.00043 2.12424 A7 2.11627 0.00020 -0.00453 0.00491 0.00038 2.11665 A8 2.15513 -0.00033 0.00027 -0.00214 -0.00188 2.15326 A9 2.01178 0.00014 0.00426 -0.00277 0.00149 2.01328 A10 2.11626 0.00020 -0.00454 0.00492 0.00038 2.11664 A11 2.15513 -0.00033 0.00027 -0.00215 -0.00187 2.15326 A12 2.01179 0.00014 0.00427 -0.00277 0.00149 2.01329 A13 1.88580 0.00016 0.00029 -0.00076 -0.00046 1.88534 A14 1.88590 0.00016 0.00031 -0.00080 -0.00049 1.88540 A15 2.02315 -0.00037 -0.00118 0.00138 0.00019 2.02335 A16 1.85378 0.00014 0.00099 0.00101 0.00199 1.85578 A17 1.90392 -0.00002 -0.00011 -0.00041 -0.00052 1.90340 A18 1.90396 -0.00002 -0.00011 -0.00042 -0.00052 1.90344 A19 2.02316 -0.00037 -0.00119 0.00137 0.00018 2.02334 A20 1.88585 0.00016 0.00029 -0.00076 -0.00047 1.88538 A21 1.88581 0.00016 0.00030 -0.00077 -0.00046 1.88535 A22 1.90398 -0.00002 -0.00010 -0.00044 -0.00053 1.90345 A23 1.90392 -0.00002 -0.00011 -0.00040 -0.00051 1.90340 A24 1.85380 0.00014 0.00099 0.00100 0.00199 1.85579 D1 -0.00002 0.00000 -0.00006 0.00009 0.00003 0.00001 D2 3.14154 0.00000 -0.00001 0.00000 -0.00002 3.14153 D3 -3.14155 0.00000 -0.00001 0.00004 0.00003 -3.14152 D4 0.00001 0.00000 0.00004 -0.00006 -0.00002 0.00000 D5 -3.14138 0.00000 0.00006 -0.00011 -0.00006 -3.14143 D6 0.00020 0.00000 0.00007 -0.00009 -0.00002 0.00018 D7 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00009 D8 -3.14146 0.00000 0.00001 -0.00003 -0.00002 -3.14148 D9 3.14144 0.00000 0.00004 -0.00002 0.00001 3.14145 D10 -0.00011 0.00000 0.00002 -0.00004 -0.00002 -0.00013 D11 -0.00012 0.00000 -0.00002 0.00008 0.00006 -0.00007 D12 3.14151 0.00000 -0.00003 0.00006 0.00003 3.14154 D13 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00007 D14 2.14230 -0.00016 -0.00071 -0.00023 -0.00094 2.14135 D15 -2.14204 0.00016 0.00075 0.00016 0.00091 -2.14113 D16 -3.14148 0.00000 0.00000 -0.00003 -0.00003 -3.14151 D17 -0.99926 -0.00016 -0.00072 -0.00025 -0.00097 -1.00023 D18 0.99959 0.00016 0.00074 0.00014 0.00088 1.00047 D19 2.14187 -0.00016 -0.00076 -0.00014 -0.00090 2.14097 D20 -2.14247 0.00016 0.00070 0.00024 0.00094 -2.14153 D21 -0.00023 0.00000 -0.00003 0.00003 0.00000 -0.00023 D22 -0.99973 -0.00016 -0.00075 -0.00012 -0.00087 -1.00061 D23 0.99911 0.00016 0.00071 0.00026 0.00097 1.00008 D24 3.14135 0.00000 -0.00002 0.00005 0.00003 3.14138 D25 0.00009 0.00000 -0.00001 0.00002 0.00001 0.00010 D26 -2.13256 0.00007 0.00052 0.00040 0.00092 -2.13164 D27 2.13264 -0.00007 -0.00055 -0.00033 -0.00088 2.13177 D28 -2.13244 0.00007 0.00053 0.00037 0.00089 -2.13155 D29 2.01809 0.00014 0.00106 0.00074 0.00180 2.01989 D30 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00011 D31 2.13279 -0.00007 -0.00053 -0.00038 -0.00092 2.13187 D32 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D33 -2.01785 -0.00014 -0.00107 -0.00074 -0.00180 -2.01965 Item Value Threshold Converged? Maximum Force 0.008026 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.011538 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-1.213902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985933 0.519585 0.000061 2 6 0 0.461535 0.519544 0.000494 3 6 0 1.146904 1.673839 -0.000016 4 6 0 -1.671229 1.673920 -0.000868 5 1 0 -1.495410 -0.455221 0.000580 6 1 0 0.970952 -0.455295 0.001323 7 1 0 2.247967 1.684892 0.000441 8 1 0 -2.772292 1.685028 -0.001056 9 6 0 -1.023269 3.006520 -0.001733 10 1 0 -1.390551 3.571853 -0.903487 11 1 0 -1.391223 3.573421 0.898751 12 6 0 0.499021 3.006478 -0.001198 13 1 0 0.866380 3.573241 0.899615 14 1 0 0.866969 3.571888 -0.902628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447468 0.000000 3 C 2.425138 1.342434 0.000000 4 C 1.342431 2.425133 2.818133 0.000000 5 H 1.099916 2.186275 3.393334 2.136389 0.000000 6 H 2.186273 1.099916 2.136392 3.393329 2.466361 7 H 3.437447 2.132926 1.101118 3.919211 4.311954 8 H 2.132918 3.437440 3.919212 1.101119 2.492208 9 C 2.487216 2.896497 2.546702 1.481781 3.493791 10 H 3.208808 3.682933 3.295056 2.120294 4.128638 11 H 3.209021 3.683171 3.295191 2.120335 4.128865 12 C 2.896502 2.487217 1.481782 2.546703 3.995137 13 H 3.683080 3.208954 2.120320 3.295110 4.755505 14 H 3.683021 3.208864 2.120297 3.295133 4.755442 6 7 8 9 10 6 H 0.000000 7 H 2.492221 0.000000 8 H 4.311944 5.020259 0.000000 9 C 3.995133 3.528128 2.192128 0.000000 10 H 4.755343 4.197203 2.506730 1.125903 0.000000 11 H 4.755607 4.197286 2.506597 1.125894 1.802239 12 C 3.493793 2.192122 3.528133 1.522290 2.168930 13 H 4.128797 2.506623 4.197201 2.168957 2.888757 14 H 4.128697 2.506679 4.197296 2.168929 2.257520 11 12 13 14 11 H 0.000000 12 C 2.168953 0.000000 13 H 2.257604 1.125894 0.000000 14 H 2.888668 1.125900 1.802244 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 1.279306 0.723690 0.000026 2 6 0 1.279253 -0.723778 0.000044 3 6 0 0.124914 -1.409072 -0.000048 4 6 0 0.125015 1.409061 -0.000074 5 1 0 2.254145 1.233104 0.000036 6 1 0 2.254059 -1.233258 0.000063 7 1 0 0.113790 -2.510134 -0.000169 8 1 0 0.113978 2.510125 -0.000238 9 6 0 -1.207627 0.761187 0.000051 10 1 0 -1.773573 1.128787 0.901291 11 1 0 -1.773869 1.128898 -0.900947 12 6 0 -1.207683 -0.761103 -0.000009 13 1 0 -1.773834 -1.128706 -0.901108 14 1 0 -1.773754 -1.128733 0.901136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1410980 5.0131584 2.6244554 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 131.5691438259 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\13chd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000066 Ang= -0.01 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(RAM1) = 0.279620577845E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0014 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 -0.000554219 0.000430534 0.000001158 2 6 0.000557178 0.000431742 0.000001332 3 6 -0.000468535 -0.000379146 0.000000763 4 6 0.000465657 -0.000376832 0.000000557 5 1 0.000209764 -0.000173750 0.000001147 6 1 -0.000209532 -0.000173160 -0.000000167 7 1 -0.000031247 0.000200878 -0.000002429 8 1 0.000031325 0.000202146 -0.000002702 9 6 0.000089919 0.000174792 -0.000003307 10 1 0.000236237 -0.000127227 0.000204885 11 1 0.000237677 -0.000128436 -0.000201324 12 6 -0.000090221 0.000171484 -0.000002274 13 1 -0.000237732 -0.000127240 -0.000201735 14 1 -0.000236271 -0.000125786 0.000204095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557178 RMS 0.000242661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771561 RMS 0.000166170 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-04 DEPred=-1.21D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.1340D+00 5.6860D-02 Trust test= 1.07D+00 RLast= 1.90D-02 DXMaxT set to 6.74D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04604 0.04803 0.06596 Eigenvalues --- 0.06743 0.10543 0.10572 0.10651 0.12868 Eigenvalues --- 0.13243 0.15973 0.16000 0.16000 0.21958 Eigenvalues --- 0.22000 0.22009 0.33676 0.33722 0.33723 Eigenvalues --- 0.34034 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.42222 0.44125 0.46457 0.47233 0.55079 Eigenvalues --- 0.79482 RFO step: Lambda=-6.11906098D-06 EMin= 2.15206854D-02 Quartic linear search produced a step of 0.06111. Iteration 1 RMS(Cart)= 0.00102109 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73532 0.00006 -0.00027 0.00070 0.00043 2.73575 R2 2.53683 -0.00037 -0.00057 -0.00018 -0.00075 2.53608 R3 2.07854 0.00006 -0.00017 0.00028 0.00012 2.07866 R4 2.53683 -0.00037 -0.00057 -0.00019 -0.00076 2.53607 R5 2.07854 0.00006 -0.00017 0.00028 0.00012 2.07866 R6 2.08081 -0.00003 -0.00007 0.00003 -0.00004 2.08078 R7 2.80016 -0.00016 -0.00030 0.00026 -0.00003 2.80013 R8 2.08081 -0.00003 -0.00007 0.00003 -0.00004 2.08078 R9 2.80016 -0.00016 -0.00030 0.00026 -0.00003 2.80013 R10 2.12765 -0.00031 -0.00020 -0.00056 -0.00076 2.12689 R11 2.12763 -0.00030 -0.00020 -0.00055 -0.00075 2.12688 R12 2.87671 -0.00077 -0.00020 -0.00080 -0.00100 2.87571 R13 2.12763 -0.00030 -0.00020 -0.00055 -0.00075 2.12688 R14 2.12764 -0.00030 -0.00020 -0.00056 -0.00076 2.12689 A1 2.10658 -0.00010 0.00010 -0.00033 -0.00022 2.10636 A2 2.05237 -0.00023 -0.00008 -0.00177 -0.00185 2.05052 A3 2.12424 0.00032 -0.00003 0.00210 0.00207 2.12631 A4 2.10658 -0.00010 0.00010 -0.00033 -0.00023 2.10636 A5 2.05236 -0.00023 -0.00008 -0.00177 -0.00184 2.05052 A6 2.12424 0.00032 -0.00003 0.00210 0.00207 2.12631 A7 2.11665 0.00018 0.00002 0.00131 0.00134 2.11799 A8 2.15326 0.00006 -0.00011 0.00040 0.00028 2.15354 A9 2.01328 -0.00024 0.00009 -0.00171 -0.00162 2.01166 A10 2.11664 0.00018 0.00002 0.00132 0.00135 2.11799 A11 2.15326 0.00006 -0.00011 0.00040 0.00028 2.15354 A12 2.01329 -0.00024 0.00009 -0.00172 -0.00163 2.01166 A13 1.88534 0.00007 -0.00003 0.00076 0.00073 1.88607 A14 1.88540 0.00007 -0.00003 0.00075 0.00072 1.88612 A15 2.02335 0.00003 0.00001 -0.00007 -0.00006 2.02329 A16 1.85578 0.00006 0.00012 0.00042 0.00054 1.85631 A17 1.90340 -0.00012 -0.00003 -0.00088 -0.00092 1.90248 A18 1.90344 -0.00012 -0.00003 -0.00090 -0.00093 1.90251 A19 2.02334 0.00004 0.00001 -0.00007 -0.00006 2.02329 A20 1.88538 0.00007 -0.00003 0.00075 0.00073 1.88611 A21 1.88535 0.00007 -0.00003 0.00076 0.00074 1.88608 A22 1.90345 -0.00012 -0.00003 -0.00090 -0.00093 1.90251 A23 1.90340 -0.00012 -0.00003 -0.00089 -0.00092 1.90248 A24 1.85579 0.00006 0.00012 0.00041 0.00053 1.85632 D1 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 D2 3.14153 0.00000 0.00000 0.00004 0.00004 3.14156 D3 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -3.14143 0.00000 0.00000 -0.00005 -0.00005 -3.14149 D6 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00012 D7 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D8 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D9 3.14145 0.00000 0.00000 0.00004 0.00004 3.14149 D10 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D11 -0.00007 0.00000 0.00000 0.00001 0.00002 -0.00005 D12 3.14154 0.00000 0.00000 0.00001 0.00002 3.14155 D13 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00002 D14 2.14135 -0.00007 -0.00006 -0.00068 -0.00074 2.14062 D15 -2.14113 0.00007 0.00006 0.00057 0.00063 -2.14051 D16 -3.14151 0.00000 0.00000 -0.00004 -0.00005 -3.14156 D17 -1.00023 -0.00007 -0.00006 -0.00068 -0.00074 -1.00097 D18 1.00047 0.00007 0.00005 0.00057 0.00062 1.00109 D19 2.14097 -0.00007 -0.00006 -0.00057 -0.00062 2.14034 D20 -2.14153 0.00007 0.00006 0.00069 0.00074 -2.14079 D21 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D22 -1.00061 -0.00007 -0.00005 -0.00057 -0.00063 -1.00123 D23 1.00008 0.00007 0.00006 0.00068 0.00074 1.00082 D24 3.14138 0.00000 0.00000 0.00004 0.00004 3.14142 D25 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D26 -2.13164 -0.00003 0.00006 -0.00023 -0.00018 -2.13182 D27 2.13177 0.00003 -0.00005 0.00026 0.00021 2.13197 D28 -2.13155 -0.00003 0.00005 -0.00025 -0.00020 -2.13175 D29 2.01989 -0.00006 0.00011 -0.00049 -0.00038 2.01951 D30 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D31 2.13187 0.00003 -0.00006 0.00023 0.00017 2.13205 D32 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D33 -2.01965 0.00006 -0.00011 0.00049 0.00038 -2.01927 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.003137 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-3.502507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986045 0.519564 0.000084 2 6 0 0.461651 0.519522 0.000510 3 6 0 1.146553 1.673627 -0.000032 4 6 0 -1.670880 1.673711 -0.000887 5 1 0 -1.493749 -0.456237 0.000629 6 1 0 0.969298 -0.456309 0.001339 7 1 0 2.247578 1.686401 0.000381 8 1 0 -2.771905 1.686549 -0.001120 9 6 0 -1.023003 3.006333 -0.001737 10 1 0 -1.389175 3.571832 -0.903336 11 1 0 -1.389842 3.573359 0.898624 12 6 0 0.498755 3.006287 -0.001197 13 1 0 0.864991 3.573182 0.899492 14 1 0 0.865596 3.571871 -0.902470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447696 0.000000 3 C 2.424836 1.342032 0.000000 4 C 1.342034 2.424839 2.817433 0.000000 5 H 1.099978 2.185336 3.392273 2.137301 0.000000 6 H 2.185337 1.099978 2.137299 3.392275 2.463048 7 H 3.437706 2.133341 1.101100 3.918479 4.311430 8 H 2.133343 3.437708 3.918479 1.101100 2.495039 9 C 2.487044 2.896279 2.546190 1.481764 3.494423 10 H 3.208586 3.682268 3.293791 2.120527 4.129580 11 H 3.208752 3.682466 3.293913 2.120557 4.129750 12 C 2.896278 2.487043 1.481765 2.546189 3.994891 13 H 3.682370 3.208690 2.120550 3.293829 4.754769 14 H 3.682357 3.208642 2.120534 3.293869 4.754761 6 7 8 9 10 6 H 0.000000 7 H 2.495036 0.000000 8 H 4.311432 5.019483 0.000000 9 C 3.994892 3.526886 2.191001 0.000000 10 H 4.754656 4.194941 2.506038 1.125501 0.000000 11 H 4.754880 4.195030 2.505931 1.125495 1.801961 12 C 3.494423 2.191001 3.526886 1.521759 2.167482 13 H 4.129692 2.505971 4.194937 2.167500 2.886426 14 H 4.129632 2.505996 4.195031 2.167478 2.254771 11 12 13 14 11 H 0.000000 12 C 2.167498 0.000000 13 H 2.254833 1.125496 0.000000 14 H 2.886337 1.125500 1.801963 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 1.279192 0.723871 0.000012 2 6 0 1.279219 -0.723824 0.000037 3 6 0 0.125107 -1.408714 -0.000031 4 6 0 0.125052 1.408719 -0.000054 5 1 0 2.254998 1.231566 0.000005 6 1 0 2.255044 -1.231482 0.000062 7 1 0 0.112321 -2.509739 -0.000110 8 1 0 0.112225 2.509744 -0.000173 9 6 0 -1.207577 0.760857 0.000047 10 1 0 -1.773716 1.127316 0.901128 11 1 0 -1.773957 1.127421 -0.900832 12 6 0 -1.207548 -0.760902 -0.000018 13 1 0 -1.773803 -1.127412 -0.900998 14 1 0 -1.773778 -1.127456 0.900965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439842 5.0132551 2.6252062 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 131.5815760651 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\13chd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000027 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(RAM1) = 0.279581134051E-01 A.U. after 8 cycles NFock= 7 Conv=0.44D-08 -V/T= 1.0014 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 -0.000204171 0.000003205 0.000000901 2 6 0.000202295 0.000000772 0.000001363 3 6 -0.000030581 0.000046856 0.000000367 4 6 0.000031939 0.000043517 0.000000303 5 1 0.000047628 -0.000036990 0.000000558 6 1 -0.000047709 -0.000037197 -0.000000094 7 1 0.000012530 0.000044837 -0.000001676 8 1 -0.000012207 0.000044781 -0.000001725 9 6 0.000045263 0.000022560 -0.000002471 10 1 0.000005908 -0.000038360 0.000014957 11 1 0.000006914 -0.000039014 -0.000012675 12 6 -0.000045336 0.000021876 -0.000001813 13 1 -0.000006773 -0.000038838 -0.000012884 14 1 -0.000005699 -0.000038004 0.000014889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204171 RMS 0.000051702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153028 RMS 0.000032377 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= -3.94D-06 DEPred=-3.50D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-03 DXNew= 1.1340D+00 1.8855D-02 Trust test= 1.13D+00 RLast= 6.29D-03 DXMaxT set to 6.74D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04605 0.04804 0.06599 Eigenvalues --- 0.06693 0.10539 0.10569 0.11148 0.11331 Eigenvalues --- 0.12868 0.15915 0.16000 0.16000 0.22000 Eigenvalues --- 0.22010 0.22101 0.33721 0.33723 0.33739 Eigenvalues --- 0.34120 0.37172 0.37230 0.37230 0.37232 Eigenvalues --- 0.42221 0.43495 0.46457 0.48268 0.53310 Eigenvalues --- 0.80533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.52772048D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14665 -0.14665 Iteration 1 RMS(Cart)= 0.00025802 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73575 0.00015 0.00006 0.00038 0.00044 2.73619 R2 2.53608 0.00003 -0.00011 0.00005 -0.00006 2.53601 R3 2.07866 0.00001 0.00002 0.00000 0.00001 2.07867 R4 2.53607 0.00003 -0.00011 0.00006 -0.00006 2.53602 R5 2.07866 0.00001 0.00002 0.00000 0.00001 2.07867 R6 2.08078 0.00001 -0.00001 0.00005 0.00004 2.08082 R7 2.80013 -0.00006 0.00000 -0.00010 -0.00010 2.80003 R8 2.08078 0.00001 -0.00001 0.00004 0.00004 2.08082 R9 2.80013 -0.00006 0.00000 -0.00010 -0.00010 2.80003 R10 2.12689 -0.00003 -0.00011 0.00000 -0.00011 2.12678 R11 2.12688 -0.00003 -0.00011 0.00000 -0.00011 2.12677 R12 2.87571 -0.00007 -0.00015 0.00003 -0.00012 2.87559 R13 2.12688 -0.00003 -0.00011 0.00000 -0.00011 2.12677 R14 2.12689 -0.00003 -0.00011 0.00000 -0.00011 2.12678 A1 2.10636 -0.00003 -0.00003 -0.00003 -0.00007 2.10629 A2 2.05052 -0.00005 -0.00027 -0.00025 -0.00052 2.05000 A3 2.12631 0.00008 0.00030 0.00028 0.00059 2.12690 A4 2.10636 -0.00003 -0.00003 -0.00003 -0.00006 2.10629 A5 2.05052 -0.00005 -0.00027 -0.00025 -0.00052 2.04999 A6 2.12631 0.00008 0.00030 0.00029 0.00059 2.12690 A7 2.11799 0.00005 0.00020 0.00023 0.00042 2.11841 A8 2.15354 -0.00001 0.00004 -0.00004 0.00000 2.15355 A9 2.01166 -0.00004 -0.00024 -0.00019 -0.00043 2.01123 A10 2.11799 0.00005 0.00020 0.00023 0.00042 2.11841 A11 2.15354 -0.00001 0.00004 -0.00004 0.00001 2.15355 A12 2.01166 -0.00004 -0.00024 -0.00019 -0.00043 2.01123 A13 1.88607 -0.00002 0.00011 -0.00026 -0.00015 1.88592 A14 1.88612 -0.00002 0.00011 -0.00027 -0.00017 1.88595 A15 2.02329 0.00004 -0.00001 0.00007 0.00006 2.02335 A16 1.85631 0.00002 0.00008 0.00011 0.00019 1.85650 A17 1.90248 0.00000 -0.00013 0.00018 0.00005 1.90253 A18 1.90251 0.00000 -0.00014 0.00017 0.00004 1.90255 A19 2.02329 0.00003 -0.00001 0.00007 0.00006 2.02335 A20 1.88611 -0.00002 0.00011 -0.00027 -0.00016 1.88594 A21 1.88608 -0.00002 0.00011 -0.00026 -0.00015 1.88593 A22 1.90251 0.00000 -0.00014 0.00017 0.00004 1.90255 A23 1.90248 0.00000 -0.00014 0.00018 0.00005 1.90253 A24 1.85632 0.00002 0.00008 0.00011 0.00019 1.85651 D1 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D2 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D3 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D5 -3.14149 0.00000 -0.00001 -0.00003 -0.00004 -3.14152 D6 0.00012 0.00000 -0.00001 -0.00003 -0.00004 0.00008 D7 0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00004 D8 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14154 D9 3.14149 0.00000 0.00001 0.00003 0.00003 3.14152 D10 -0.00009 0.00000 0.00001 0.00003 0.00003 -0.00006 D11 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D12 3.14155 0.00000 0.00000 0.00001 0.00001 3.14157 D13 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D14 2.14062 0.00000 -0.00011 0.00003 -0.00007 2.14054 D15 -2.14051 0.00000 0.00009 -0.00011 -0.00002 -2.14053 D16 -3.14156 0.00000 -0.00001 -0.00003 -0.00004 3.14159 D17 -1.00097 0.00000 -0.00011 0.00003 -0.00007 -1.00104 D18 1.00109 0.00000 0.00009 -0.00011 -0.00002 1.00108 D19 2.14034 0.00000 -0.00009 0.00011 0.00002 2.14036 D20 -2.14079 0.00000 0.00011 -0.00003 0.00007 -2.14071 D21 -0.00018 0.00000 0.00001 0.00003 0.00003 -0.00015 D22 -1.00123 0.00000 -0.00009 0.00011 0.00001 -1.00122 D23 1.00082 0.00000 0.00011 -0.00004 0.00007 1.00090 D24 3.14142 0.00000 0.00001 0.00002 0.00003 3.14146 D25 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D26 -2.13182 0.00001 -0.00003 0.00017 0.00015 -2.13167 D27 2.13197 -0.00001 0.00003 -0.00015 -0.00012 2.13185 D28 -2.13175 0.00001 -0.00003 0.00015 0.00013 -2.13162 D29 2.01951 0.00002 -0.00006 0.00033 0.00027 2.01978 D30 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D31 2.13205 -0.00001 0.00003 -0.00017 -0.00014 2.13190 D32 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D33 -2.01927 -0.00002 0.00006 -0.00032 -0.00027 -2.01954 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.798741D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1 -DE/DX = 0.0 ! ! R4 R(2,3) 1.342 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4818 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.1011 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4818 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.1255 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5218 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1255 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1255 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6853 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.486 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.8287 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.6853 -DE/DX = 0.0 ! ! A5 A(1,2,6) 117.4861 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.8287 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 121.3517 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.389 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.2594 -DE/DX = 0.0 ! ! A10 A(1,4,8) 121.3516 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.3889 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.2594 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.0641 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.0667 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.9258 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.359 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0043 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.006 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.9258 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.0661 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.0646 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.006 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0042 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.3593 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.9983 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.9962 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.994 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.007 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0034 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9956 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9941 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0054 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0028 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 179.9978 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 0.0013 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 122.6483 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -122.642 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 180.0018 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -57.3512 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 57.3585 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 122.6326 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -122.658 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.0106 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -57.3665 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 57.343 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9904 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0062 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.1441 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.1531 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.1401 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 115.7095 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.0068 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.1573 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.007 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -115.6958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986045 0.519564 0.000084 2 6 0 0.461651 0.519522 0.000510 3 6 0 1.146553 1.673627 -0.000032 4 6 0 -1.670880 1.673711 -0.000887 5 1 0 -1.493749 -0.456237 0.000629 6 1 0 0.969298 -0.456309 0.001339 7 1 0 2.247578 1.686401 0.000381 8 1 0 -2.771905 1.686549 -0.001120 9 6 0 -1.023003 3.006333 -0.001737 10 1 0 -1.389175 3.571832 -0.903336 11 1 0 -1.389842 3.573359 0.898624 12 6 0 0.498755 3.006287 -0.001197 13 1 0 0.864991 3.573182 0.899492 14 1 0 0.865596 3.571871 -0.902470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447696 0.000000 3 C 2.424836 1.342032 0.000000 4 C 1.342034 2.424839 2.817433 0.000000 5 H 1.099978 2.185336 3.392273 2.137301 0.000000 6 H 2.185337 1.099978 2.137299 3.392275 2.463048 7 H 3.437706 2.133341 1.101100 3.918479 4.311430 8 H 2.133343 3.437708 3.918479 1.101100 2.495039 9 C 2.487044 2.896279 2.546190 1.481764 3.494423 10 H 3.208586 3.682268 3.293791 2.120527 4.129580 11 H 3.208752 3.682466 3.293913 2.120557 4.129750 12 C 2.896278 2.487043 1.481765 2.546189 3.994891 13 H 3.682370 3.208690 2.120550 3.293829 4.754769 14 H 3.682357 3.208642 2.120534 3.293869 4.754761 6 7 8 9 10 6 H 0.000000 7 H 2.495036 0.000000 8 H 4.311432 5.019483 0.000000 9 C 3.994892 3.526886 2.191001 0.000000 10 H 4.754656 4.194941 2.506038 1.125501 0.000000 11 H 4.754880 4.195030 2.505931 1.125495 1.801961 12 C 3.494423 2.191001 3.526886 1.521759 2.167482 13 H 4.129692 2.505971 4.194937 2.167500 2.886426 14 H 4.129632 2.505996 4.195031 2.167478 2.254771 11 12 13 14 11 H 0.000000 12 C 2.167498 0.000000 13 H 2.254833 1.125496 0.000000 14 H 2.886337 1.125500 1.801963 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 1.279192 0.723871 0.000012 2 6 0 1.279219 -0.723824 0.000037 3 6 0 0.125107 -1.408714 -0.000031 4 6 0 0.125052 1.408719 -0.000054 5 1 0 2.254998 1.231566 0.000005 6 1 0 2.255044 -1.231482 0.000062 7 1 0 0.112321 -2.509739 -0.000110 8 1 0 0.112225 2.509744 -0.000173 9 6 0 -1.207577 0.760857 0.000047 10 1 0 -1.773716 1.127316 0.901128 11 1 0 -1.773957 1.127421 -0.900832 12 6 0 -1.207548 -0.760902 -0.000018 13 1 0 -1.773803 -1.127412 -0.900998 14 1 0 -1.773778 -1.127456 0.900965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439842 5.0132551 2.6252062 ********************************************************************** 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 -- -1.41828 -1.15927 -1.15912 -0.87923 -0.83146 Alpha occ. eigenvalues -- -0.63818 -0.60793 -0.57504 -0.55090 -0.51306 Alpha occ. eigenvalues -- -0.49033 -0.45797 -0.43045 -0.42039 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14202 0.14624 Alpha virt. eigenvalues -- 0.15706 0.16135 0.16395 0.17317 0.17705 Alpha virt. eigenvalues -- 0.18064 0.19097 0.19315 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154028 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873053 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873053 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127737 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913860 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913860 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127737 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 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913859 0.000000 14 H 0.000000 0.913860 Mulliken charges: 1 1 C -0.139194 2 C -0.139194 3 C -0.154028 4 C -0.154028 5 H 0.126947 6 H 0.126947 7 H 0.121732 8 H 0.121732 9 C -0.127737 10 H 0.086140 11 H 0.086140 12 C -0.127737 13 H 0.086141 14 H 0.086140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012247 2 C -0.012247 3 C -0.032296 4 C -0.032296 9 C 0.044543 12 C 0.044543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= 0.0000 Z= 0.0000 Tot= 0.4558 N-N= 1.315815760651D+02 E-N=-2.211790524668D+02 KE=-2.018481709030D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RAM1|ZDO|C6H8|JP1713|27-Jan-2016|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.9860447232,0.5195643889,0.0000839949|C,0.461650834 4,0.5195218736,0.0005099656|C,1.1465526524,1.6736266836,-0.0000318331| C,-1.6708798745,1.6737113165,-0.0008869362|H,-1.4937494321,-0.45623674 97,0.0006285818|H,0.9692983698,-0.4563087422,0.0013393252|H,2.24757816 41,1.6864010502,0.0003814418|H,-2.7719050047,1.6865494968,-0.001120468 3|C,-1.023003378,3.0063327673,-0.0017366921|H,-1.3891751497,3.57183247 36,-0.9033361734|H,-1.3898419756,3.5733592389,0.8986236163|C,0.4987553 336,3.0062874036,-0.0011973529|H,0.8649908142,3.5731820787,0.899492463 |H,0.8655960894,3.5718714101,-0.9024700026||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0279581|RMSD=4.429e-009|RMSF=5.170e-005|Dipole=0.0000053 ,0.1793184,-0.0001242|PG=C01 [X(C6H8)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 16:18:59 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\13chd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9860447232,0.5195643889,0.0000839949 C,0,0.4616508344,0.5195218736,0.0005099656 C,0,1.1465526524,1.6736266836,-0.0000318331 C,0,-1.6708798745,1.6737113165,-0.0008869362 H,0,-1.4937494321,-0.4562367497,0.0006285818 H,0,0.9692983698,-0.4563087422,0.0013393252 H,0,2.2475781641,1.6864010502,0.0003814418 H,0,-2.7719050047,1.6865494968,-0.0011204683 C,0,-1.023003378,3.0063327673,-0.0017366921 H,0,-1.3891751497,3.5718324736,-0.9033361734 H,0,-1.3898419756,3.5733592389,0.8986236163 C,0,0.4987553336,3.0062874036,-0.0011973529 H,0,0.8649908142,3.5731820787,0.899492463 H,0,0.8655960894,3.5718714101,-0.9024700026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.342 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1011 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4818 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.1011 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4818 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1255 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1255 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5218 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1255 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1255 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6853 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.486 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.8287 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6853 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.4861 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.8287 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.3517 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.389 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 115.2594 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 121.3516 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 123.3889 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 115.2594 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.0641 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 108.0667 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 115.9258 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.359 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.0043 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.006 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 115.9258 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.0661 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 108.0646 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.006 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.0042 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.3593 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.9983 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.9962 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.994 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 0.007 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.0034 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -179.9956 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 179.9941 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -0.0054 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.0028 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) 179.9978 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) 0.0013 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 122.6483 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -122.642 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) -179.9982 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -57.3512 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 57.3585 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 122.6326 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -122.658 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -0.0106 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -57.3665 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 57.343 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 179.9904 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 0.0062 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -122.1441 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 122.1531 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -122.1401 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 115.7095 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 0.0068 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 122.1573 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 0.007 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -115.6958 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986045 0.519564 0.000084 2 6 0 0.461651 0.519522 0.000510 3 6 0 1.146553 1.673627 -0.000032 4 6 0 -1.670880 1.673711 -0.000887 5 1 0 -1.493749 -0.456237 0.000629 6 1 0 0.969298 -0.456309 0.001339 7 1 0 2.247578 1.686401 0.000381 8 1 0 -2.771905 1.686549 -0.001120 9 6 0 -1.023003 3.006333 -0.001737 10 1 0 -1.389175 3.571832 -0.903336 11 1 0 -1.389842 3.573359 0.898624 12 6 0 0.498755 3.006287 -0.001197 13 1 0 0.864991 3.573182 0.899492 14 1 0 0.865596 3.571871 -0.902470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447696 0.000000 3 C 2.424836 1.342032 0.000000 4 C 1.342034 2.424839 2.817433 0.000000 5 H 1.099978 2.185336 3.392273 2.137301 0.000000 6 H 2.185337 1.099978 2.137299 3.392275 2.463048 7 H 3.437706 2.133341 1.101100 3.918479 4.311430 8 H 2.133343 3.437708 3.918479 1.101100 2.495039 9 C 2.487044 2.896279 2.546190 1.481764 3.494423 10 H 3.208586 3.682268 3.293791 2.120527 4.129580 11 H 3.208752 3.682466 3.293913 2.120557 4.129750 12 C 2.896278 2.487043 1.481765 2.546189 3.994891 13 H 3.682370 3.208690 2.120550 3.293829 4.754769 14 H 3.682357 3.208642 2.120534 3.293869 4.754761 6 7 8 9 10 6 H 0.000000 7 H 2.495036 0.000000 8 H 4.311432 5.019483 0.000000 9 C 3.994892 3.526886 2.191001 0.000000 10 H 4.754656 4.194941 2.506038 1.125501 0.000000 11 H 4.754880 4.195030 2.505931 1.125495 1.801961 12 C 3.494423 2.191001 3.526886 1.521759 2.167482 13 H 4.129692 2.505971 4.194937 2.167500 2.886426 14 H 4.129632 2.505996 4.195031 2.167478 2.254771 11 12 13 14 11 H 0.000000 12 C 2.167498 0.000000 13 H 2.254833 1.125496 0.000000 14 H 2.886337 1.125500 1.801963 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 1.279192 0.723871 0.000012 2 6 0 1.279219 -0.723824 0.000037 3 6 0 0.125107 -1.408714 -0.000031 4 6 0 0.125052 1.408719 -0.000054 5 1 0 2.254998 1.231566 0.000005 6 1 0 2.255044 -1.231482 0.000062 7 1 0 0.112321 -2.509739 -0.000110 8 1 0 0.112225 2.509744 -0.000173 9 6 0 -1.207577 0.760857 0.000047 10 1 0 -1.773716 1.127316 0.901128 11 1 0 -1.773957 1.127421 -0.900832 12 6 0 -1.207548 -0.760902 -0.000018 13 1 0 -1.773803 -1.127412 -0.900998 14 1 0 -1.773778 -1.127456 0.900965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439842 5.0132551 2.6252062 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 131.5815760651 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\13chd.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(RAM1) = 0.279581134051E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 1.0014 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=3.11D-01 Max=3.48D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.61D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.94D-03 Max=2.43D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.57D-04 Max=3.20D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.02D-05 Max=3.44D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.61D-06 Max=3.97D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-07 Max=3.91D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 5 RMS=7.42D-08 Max=3.36D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-09 Max=3.53D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.54 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 -- -1.41828 -1.15927 -1.15912 -0.87923 -0.83146 Alpha occ. eigenvalues -- -0.63818 -0.60793 -0.57504 -0.55090 -0.51306 Alpha occ. eigenvalues -- -0.49033 -0.45797 -0.43045 -0.42039 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14202 0.14624 Alpha virt. eigenvalues -- 0.15706 0.16135 0.16395 0.17317 0.17705 Alpha virt. eigenvalues -- 0.18064 0.19097 0.19315 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154028 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873053 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873053 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127737 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913860 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913860 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127737 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 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913859 0.000000 14 H 0.000000 0.913860 Mulliken charges: 1 1 C -0.139194 2 C -0.139194 3 C -0.154028 4 C -0.154028 5 H 0.126947 6 H 0.126947 7 H 0.121732 8 H 0.121732 9 C -0.127737 10 H 0.086140 11 H 0.086140 12 C -0.127737 13 H 0.086141 14 H 0.086140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012247 2 C -0.012247 3 C -0.032296 4 C -0.032296 9 C 0.044543 12 C 0.044543 APT charges: 1 1 C -0.119588 2 C -0.119588 3 C -0.107594 4 C -0.107593 5 H 0.109690 6 H 0.109690 7 H 0.100378 8 H 0.100378 9 C -0.044745 10 H 0.030926 11 H 0.030930 12 C -0.044745 13 H 0.030929 14 H 0.030928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009898 2 C -0.009898 3 C -0.007216 4 C -0.007215 9 C 0.017111 12 C 0.017112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= 0.0000 Z= 0.0000 Tot= 0.4558 N-N= 1.315815760651D+02 E-N=-2.211790524687D+02 KE=-2.018481708989D+01 Exact polarizability: 64.828 0.000 63.703 0.001 0.000 23.078 Approx polarizability: 48.867 0.000 42.494 0.001 0.000 15.463 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 --- -72.9476 -0.1252 -0.0759 -0.0008 1.1797 1.3480 Low frequencies --- 4.7844 270.7454 449.1625 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2453002 0.3696679 4.4390637 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 -- -72.9449 270.7451 449.1625 Red. masses -- 1.6357 2.0821 1.9553 Frc consts -- 0.0051 0.0899 0.2324 IR Inten -- 0.0000 0.0537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.17 2 6 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.17 3 6 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.11 4 6 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 -0.11 5 1 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.58 6 1 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 -0.58 7 1 0.00 0.00 0.16 0.00 0.00 -0.49 0.00 0.00 0.17 8 1 0.00 0.00 -0.16 0.00 0.00 -0.49 0.00 0.00 -0.17 9 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.01 10 1 0.24 -0.16 0.35 0.22 -0.01 0.20 0.18 0.00 0.11 11 1 -0.24 0.16 0.35 -0.22 0.01 0.20 -0.18 0.00 0.11 12 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.01 13 1 0.24 0.16 -0.35 -0.22 -0.01 0.20 0.18 0.00 -0.11 14 1 -0.24 -0.16 -0.35 0.22 0.01 0.20 -0.18 0.00 -0.11 4 5 6 A A A Frequencies -- 559.8959 603.3172 710.1037 Red. masses -- 5.3912 6.4129 1.0819 Frc consts -- 0.9958 1.3753 0.3214 IR Inten -- 0.9903 0.1409 62.1602 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.19 0.00 0.23 -0.02 0.00 0.00 0.00 -0.03 2 6 -0.21 0.19 0.00 0.23 0.02 0.00 0.00 0.00 -0.03 3 6 -0.14 0.05 0.00 -0.01 0.39 0.00 0.00 0.00 -0.02 4 6 0.14 0.05 0.00 -0.01 -0.39 0.00 0.00 0.00 -0.02 5 1 0.26 0.05 0.00 0.09 0.24 0.00 0.00 0.00 0.34 6 1 -0.26 0.05 0.00 0.09 -0.24 0.00 0.00 0.00 0.34 7 1 0.13 0.05 0.00 -0.05 0.37 0.00 0.00 0.00 0.42 8 1 -0.13 0.05 0.00 -0.05 -0.37 0.00 0.00 0.00 0.42 9 6 0.23 -0.22 0.00 -0.20 -0.04 0.00 0.00 0.00 -0.05 10 1 0.27 -0.17 0.02 -0.13 0.09 -0.01 0.24 -0.13 0.17 11 1 0.27 -0.17 -0.02 -0.13 0.09 0.01 -0.24 0.13 0.17 12 6 -0.23 -0.22 0.00 -0.20 0.04 0.00 0.00 0.00 -0.05 13 1 -0.27 -0.17 0.02 -0.13 -0.09 0.01 -0.24 -0.13 0.17 14 1 -0.27 -0.17 -0.02 -0.13 -0.09 -0.01 0.24 0.13 0.17 7 8 9 A A A Frequencies -- 834.2432 845.8048 955.2490 Red. masses -- 1.2265 1.2825 5.5159 Frc consts -- 0.5029 0.5406 2.9655 IR Inten -- 0.0000 28.0568 1.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.05 -0.26 -0.16 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.26 -0.16 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.28 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.28 0.00 5 1 0.00 0.00 -0.15 0.00 0.00 -0.50 -0.23 -0.16 0.00 6 1 0.00 0.00 0.15 0.00 0.00 -0.50 0.23 -0.16 0.00 7 1 0.00 0.00 0.62 0.00 0.00 -0.11 -0.12 0.26 0.00 8 1 0.00 0.00 -0.62 0.00 0.00 -0.11 0.12 0.26 0.00 9 6 0.00 0.00 0.06 0.00 0.00 -0.08 0.17 -0.10 0.00 10 1 -0.18 -0.01 -0.07 0.18 -0.24 0.15 0.19 -0.17 0.04 11 1 0.18 0.01 -0.07 -0.18 0.24 0.15 0.19 -0.17 -0.04 12 6 0.00 0.00 -0.06 0.00 0.00 -0.08 -0.17 -0.10 0.00 13 1 -0.18 0.01 0.07 -0.18 -0.24 0.15 -0.19 -0.17 0.04 14 1 0.18 -0.01 0.07 0.18 0.24 0.15 -0.19 -0.17 -0.04 10 11 12 A A A Frequencies -- 972.8552 983.1290 1047.2360 Red. masses -- 1.4040 1.5263 2.5056 Frc consts -- 0.7829 0.8692 1.6190 IR Inten -- 0.3104 0.0000 0.4236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.14 0.04 -0.02 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.04 0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.02 0.08 -0.08 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.02 0.08 0.08 0.00 5 1 0.00 0.00 0.40 0.00 0.00 0.63 0.13 -0.16 0.00 6 1 0.00 0.00 0.40 0.00 0.00 -0.63 0.13 0.16 0.00 7 1 0.00 0.00 -0.52 0.00 0.00 0.15 0.52 -0.09 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.15 0.52 0.09 0.00 9 6 0.00 0.00 -0.03 0.00 0.00 0.06 -0.15 0.17 0.00 10 1 0.01 -0.15 0.05 -0.15 -0.01 -0.05 -0.13 0.20 -0.02 11 1 -0.01 0.15 0.05 0.15 0.01 -0.05 -0.13 0.20 0.02 12 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.15 -0.17 0.00 13 1 -0.01 -0.15 0.05 -0.15 0.01 0.05 -0.13 -0.20 0.02 14 1 0.01 0.15 0.05 0.15 -0.01 0.05 -0.13 -0.20 -0.02 13 14 15 A A A Frequencies -- 1063.2873 1097.1778 1154.4847 Red. masses -- 1.9698 1.5267 2.1614 Frc consts -- 1.3121 1.0828 1.6973 IR Inten -- 0.0000 2.7256 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.05 0.01 0.00 0.12 0.14 0.00 2 6 0.00 0.00 0.05 0.05 0.01 0.00 0.12 -0.14 0.00 3 6 0.00 0.00 -0.14 0.04 -0.09 0.00 0.01 -0.12 0.00 4 6 0.00 0.00 0.14 -0.04 -0.09 0.00 0.01 0.12 0.00 5 1 0.00 0.00 0.08 -0.25 0.38 0.00 0.06 0.26 0.00 6 1 0.00 0.00 -0.08 0.25 0.38 0.00 0.06 -0.26 0.00 7 1 0.00 0.00 0.37 0.12 -0.08 0.00 -0.56 -0.11 0.00 8 1 0.00 0.00 -0.37 -0.12 -0.08 0.00 -0.56 0.11 0.00 9 6 0.00 0.00 -0.15 0.10 0.02 0.00 -0.07 0.00 0.00 10 1 0.38 0.01 0.12 0.25 0.24 0.02 -0.14 -0.03 -0.03 11 1 -0.38 -0.01 0.12 0.25 0.24 -0.02 -0.14 -0.03 0.03 12 6 0.00 0.00 0.15 -0.10 0.02 0.00 -0.07 0.00 0.00 13 1 0.38 -0.01 -0.12 -0.25 0.24 0.02 -0.14 0.03 0.03 14 1 -0.38 0.01 -0.12 -0.25 0.24 -0.02 -0.14 0.03 -0.03 16 17 18 A A A Frequencies -- 1185.4368 1189.1148 1205.3642 Red. masses -- 1.1329 1.1058 1.0606 Frc consts -- 0.9380 0.9212 0.9079 IR Inten -- 0.0000 1.6087 0.0079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.02 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 -0.02 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.30 0.59 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.30 -0.59 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.08 0.24 -0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.08 0.24 0.01 0.00 9 6 0.00 0.00 0.07 0.00 0.00 0.04 0.02 0.04 0.00 10 1 0.14 0.48 -0.04 -0.29 -0.40 0.01 0.02 0.01 0.01 11 1 -0.14 -0.48 -0.04 0.29 0.40 0.01 0.02 0.01 -0.01 12 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.02 -0.04 0.00 13 1 0.14 -0.48 0.04 0.29 -0.40 0.01 0.02 -0.01 -0.01 14 1 -0.14 0.48 0.04 -0.29 0.40 0.01 0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 1225.7373 1255.6504 1347.6707 Red. masses -- 1.0246 1.0702 1.2846 Frc consts -- 0.9069 0.9941 1.3747 IR Inten -- 0.0626 0.2947 0.0802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.00 0.00 0.03 -0.06 0.00 2 6 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.03 -0.06 0.00 3 6 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.07 0.02 0.00 4 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.07 0.02 0.00 5 1 -0.16 0.33 0.00 -0.03 0.02 0.00 -0.20 0.38 0.00 6 1 0.16 0.33 0.00 -0.03 -0.02 0.00 0.20 0.38 0.00 7 1 -0.57 0.00 0.00 -0.26 0.01 0.00 0.39 0.01 0.00 8 1 0.57 0.00 0.00 -0.26 -0.01 0.00 -0.39 0.01 0.00 9 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.02 0.04 0.00 10 1 -0.05 -0.12 0.01 0.30 0.35 0.06 -0.20 -0.17 -0.06 11 1 -0.05 -0.12 -0.01 0.30 0.35 -0.06 -0.20 -0.17 0.06 12 6 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.02 0.04 0.00 13 1 0.05 -0.12 0.01 0.30 -0.35 -0.06 0.20 -0.17 -0.06 14 1 0.05 -0.12 -0.01 0.30 -0.35 0.06 0.20 -0.17 0.06 22 23 24 A A A Frequencies -- 1378.1830 1391.9504 1432.3907 Red. masses -- 1.1337 1.1491 2.6989 Frc consts -- 1.2687 1.3118 3.2625 IR Inten -- 0.2268 3.4524 0.0519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.06 0.00 2 6 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 0.06 0.00 3 6 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 4 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 5 1 -0.01 0.03 0.00 -0.04 0.01 0.00 -0.04 -0.02 0.00 6 1 0.01 0.03 0.00 -0.04 -0.01 0.00 -0.04 0.02 0.00 7 1 0.08 -0.01 0.00 -0.10 0.02 0.00 -0.43 0.06 0.00 8 1 -0.08 -0.01 0.00 -0.10 -0.02 0.00 -0.43 -0.06 0.00 9 6 -0.05 0.05 0.00 0.07 0.01 0.00 0.07 0.25 0.00 10 1 0.29 -0.26 0.31 -0.29 0.25 -0.30 -0.09 -0.31 0.10 11 1 0.29 -0.26 -0.31 -0.29 0.25 0.30 -0.09 -0.31 -0.10 12 6 0.05 0.05 0.00 0.07 -0.01 0.00 0.07 -0.25 0.00 13 1 -0.29 -0.26 0.31 -0.29 -0.25 0.30 -0.09 0.31 -0.10 14 1 -0.29 -0.26 -0.31 -0.29 -0.25 -0.30 -0.09 0.31 0.10 25 26 27 A A A Frequencies -- 1460.5680 1500.9965 1850.7288 Red. masses -- 2.4664 4.3840 9.8085 Frc consts -- 3.0999 5.8194 19.7941 IR Inten -- 2.0387 0.6656 2.8962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.03 0.28 0.00 -0.31 0.34 0.00 2 6 0.04 0.06 0.00 0.03 -0.28 0.00 -0.31 -0.34 0.00 3 6 0.09 -0.09 0.00 -0.21 0.07 0.00 0.40 0.17 0.00 4 6 -0.09 -0.09 0.00 -0.21 -0.07 0.00 0.40 -0.17 0.00 5 1 0.12 -0.27 0.00 0.30 -0.29 0.00 -0.18 0.01 0.00 6 1 -0.12 -0.27 0.00 0.30 0.29 0.00 -0.18 -0.01 0.00 7 1 -0.06 -0.07 0.00 0.40 0.03 0.00 -0.01 0.18 0.00 8 1 0.06 -0.07 0.00 0.40 -0.03 0.00 -0.01 -0.18 0.00 9 6 0.18 0.12 0.00 0.12 0.11 0.00 -0.06 -0.02 0.00 10 1 -0.20 -0.36 -0.02 0.00 0.06 -0.05 -0.09 -0.09 -0.03 11 1 -0.20 -0.36 0.02 0.00 0.06 0.05 -0.09 -0.09 0.03 12 6 -0.18 0.12 0.00 0.12 -0.11 0.00 -0.06 0.02 0.00 13 1 0.20 -0.36 -0.02 0.00 -0.06 0.05 -0.09 0.09 0.03 14 1 0.20 -0.36 0.02 0.00 -0.06 -0.05 -0.09 0.09 -0.03 28 29 30 A A A Frequencies -- 1861.8686 2978.7218 3002.5086 Red. masses -- 9.1392 1.0861 1.0937 Frc consts -- 18.6661 5.6775 5.8094 IR Inten -- 3.5197 0.0000 2.3637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.41 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.41 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.08 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.09 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 1 -0.07 -0.04 -0.04 -0.27 0.17 0.39 0.26 -0.17 -0.39 11 1 -0.07 -0.04 0.04 0.27 -0.17 0.39 -0.26 0.17 -0.39 12 6 0.07 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 13 1 0.07 -0.04 -0.04 -0.27 -0.16 -0.39 -0.26 -0.17 -0.39 14 1 0.07 -0.04 0.04 0.27 0.17 -0.39 0.26 0.17 -0.39 31 32 33 A A A Frequencies -- 3068.3888 3069.2555 3174.1356 Red. masses -- 1.0469 1.0508 1.0762 Frc consts -- 5.8070 5.8321 6.3886 IR Inten -- 2.7776 0.6985 35.2791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 5 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.27 -0.14 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.27 -0.14 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.64 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.64 0.00 9 6 -0.04 0.02 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 10 1 0.24 -0.15 -0.41 -0.24 0.15 0.41 0.00 0.00 0.00 11 1 0.24 -0.15 0.41 -0.24 0.15 -0.41 0.00 0.00 0.00 12 6 -0.04 -0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 13 1 0.24 0.15 0.41 0.24 0.15 0.41 0.00 0.00 0.00 14 1 0.24 0.15 -0.41 0.24 0.15 -0.41 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3175.2235 3187.1950 3196.1719 Red. masses -- 1.0750 1.0802 1.0875 Frc consts -- 6.3859 6.4648 6.5457 IR Inten -- 18.2725 13.5264 31.5728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 2 6 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 3 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 5 1 0.24 0.13 0.00 0.57 0.29 0.00 0.58 0.30 0.00 6 1 0.24 -0.13 0.00 -0.57 0.29 0.00 0.58 -0.30 0.00 7 1 0.01 0.65 0.00 0.01 0.30 0.00 -0.01 -0.27 0.00 8 1 0.01 -0.65 0.00 -0.01 0.30 0.00 -0.01 0.27 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.84501 359.99389 687.46646 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24687 0.24060 0.12599 Rotational constants (GHZ): 5.14398 5.01326 2.62521 1 imaginary frequencies ignored. Zero-point vibrational energy 327082.7 (Joules/Mol) 78.17463 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 389.54 646.24 805.56 868.04 1021.68 (Kelvin) 1200.29 1216.92 1374.39 1399.72 1414.50 1506.74 1529.83 1578.59 1661.04 1705.58 1710.87 1734.25 1763.56 1806.60 1939.00 1982.90 2002.70 2060.89 2101.43 2159.60 2662.78 2678.81 4285.71 4319.93 4414.72 4415.97 4566.87 4568.43 4585.66 4598.57 Zero-point correction= 0.124579 (Hartree/Particle) Thermal correction to Energy= 0.129073 Thermal correction to Enthalpy= 0.130017 Thermal correction to Gibbs Free Energy= 0.096800 Sum of electronic and zero-point Energies= 0.152537 Sum of electronic and thermal Energies= 0.157031 Sum of electronic and thermal Enthalpies= 0.157975 Sum of electronic and thermal Free Energies= 0.124759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.995 17.206 69.911 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.965 Vibrational 79.217 11.244 4.890 Vibration 1 0.674 1.727 1.591 Vibration 2 0.808 1.363 0.798 Vibration 3 0.916 1.118 0.524 Vibration 4 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.298526D-44 -44.525017 -102.522641 Total V=0 0.598851D+13 12.777319 29.420864 Vib (Bot) 0.100509D-56 -56.997794 -131.242272 Vib (Bot) 1 0.713542D+00 -0.146580 -0.337514 Vib (Bot) 2 0.382053D+00 -0.417877 -0.962196 Vib (Bot) 3 0.277620D+00 -0.556550 -1.281503 Vib (Bot) 4 0.246653D+00 -0.607913 -1.399772 Vib (V=0) 0.201624D+01 0.304542 0.701233 Vib (V=0) 1 0.137129D+01 0.137129 0.315750 Vib (V=0) 2 0.112926D+01 0.052793 0.121560 Vib (V=0) 3 0.107190D+01 0.030155 0.069435 Vib (V=0) 4 0.105753D+01 0.024292 0.055934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105482D+06 5.023177 11.566293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204171 0.000003205 0.000000903 2 6 0.000202295 0.000000772 0.000001363 3 6 -0.000030581 0.000046856 0.000000367 4 6 0.000031939 0.000043517 0.000000302 5 1 0.000047627 -0.000036990 0.000000558 6 1 -0.000047708 -0.000037197 -0.000000095 7 1 0.000012529 0.000044837 -0.000001677 8 1 -0.000012207 0.000044781 -0.000001725 9 6 0.000045263 0.000022559 -0.000002472 10 1 0.000005908 -0.000038360 0.000014957 11 1 0.000006914 -0.000039014 -0.000012675 12 6 -0.000045336 0.000021875 -0.000001812 13 1 -0.000006774 -0.000038838 -0.000012884 14 1 -0.000005699 -0.000038004 0.000014889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204171 RMS 0.000051702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153028 RMS 0.000032378 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 --- -0.00033 0.00612 0.01091 0.01737 0.02044 Eigenvalues --- 0.02763 0.02780 0.03885 0.03908 0.04060 Eigenvalues --- 0.04232 0.08973 0.08996 0.09154 0.11055 Eigenvalues --- 0.11193 0.11477 0.11647 0.11747 0.16901 Eigenvalues --- 0.17701 0.18789 0.31482 0.31588 0.31977 Eigenvalues --- 0.32998 0.35366 0.35584 0.36337 0.36775 Eigenvalues --- 0.40947 0.44506 0.47483 0.50893 0.73350 Eigenvalues --- 0.79703 Eigenvalue 1 is -3.29D-04 should be greater than 0.000000 Eigenvector: D29 D32 D30 D33 D26 1 -0.26756 -0.26756 -0.26756 -0.26756 -0.25970 D28 D31 D27 D25 D19 1 -0.25970 -0.25970 -0.25970 -0.25183 0.18413 Angle between quadratic step and forces= 42.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027401 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73575 0.00015 0.00000 0.00045 0.00045 2.73620 R2 2.53608 0.00003 0.00000 -0.00005 -0.00005 2.53603 R3 2.07866 0.00001 0.00000 -0.00001 -0.00001 2.07865 R4 2.53607 0.00003 0.00000 -0.00004 -0.00004 2.53603 R5 2.07866 0.00001 0.00000 -0.00001 -0.00001 2.07865 R6 2.08078 0.00001 0.00000 0.00004 0.00004 2.08082 R7 2.80013 -0.00006 0.00000 -0.00004 -0.00004 2.80009 R8 2.08078 0.00001 0.00000 0.00004 0.00004 2.08082 R9 2.80013 -0.00006 0.00000 -0.00004 -0.00004 2.80009 R10 2.12689 -0.00003 0.00000 -0.00009 -0.00009 2.12680 R11 2.12688 -0.00003 0.00000 -0.00008 -0.00008 2.12680 R12 2.87571 -0.00007 0.00000 -0.00024 -0.00024 2.87547 R13 2.12688 -0.00003 0.00000 -0.00008 -0.00008 2.12680 R14 2.12689 -0.00003 0.00000 -0.00009 -0.00009 2.12680 A1 2.10636 -0.00003 0.00000 -0.00008 -0.00008 2.10628 A2 2.05052 -0.00005 0.00000 -0.00057 -0.00057 2.04995 A3 2.12631 0.00008 0.00000 0.00065 0.00065 2.12696 A4 2.10636 -0.00003 0.00000 -0.00008 -0.00008 2.10628 A5 2.05052 -0.00005 0.00000 -0.00057 -0.00057 2.04995 A6 2.12631 0.00008 0.00000 0.00065 0.00065 2.12696 A7 2.11799 0.00005 0.00000 0.00037 0.00037 2.11836 A8 2.15354 -0.00001 0.00000 0.00001 0.00001 2.15356 A9 2.01166 -0.00004 0.00000 -0.00039 -0.00039 2.01127 A10 2.11799 0.00005 0.00000 0.00037 0.00037 2.11836 A11 2.15354 -0.00001 0.00000 0.00001 0.00001 2.15356 A12 2.01166 -0.00004 0.00000 -0.00039 -0.00039 2.01127 A13 1.88607 -0.00002 0.00000 -0.00020 -0.00020 1.88587 A14 1.88612 -0.00002 0.00000 -0.00024 -0.00024 1.88589 A15 2.02329 0.00004 0.00000 0.00007 0.00007 2.02335 A16 1.85631 0.00002 0.00000 0.00026 0.00026 1.85657 A17 1.90248 0.00000 0.00000 0.00008 0.00008 1.90257 A18 1.90251 0.00000 0.00000 0.00005 0.00005 1.90256 A19 2.02329 0.00003 0.00000 0.00007 0.00007 2.02335 A20 1.88611 -0.00002 0.00000 -0.00024 -0.00024 1.88587 A21 1.88608 -0.00002 0.00000 -0.00020 -0.00020 1.88589 A22 1.90251 0.00000 0.00000 0.00005 0.00005 1.90257 A23 1.90248 0.00000 0.00000 0.00008 0.00008 1.90256 A24 1.85632 0.00002 0.00000 0.00025 0.00025 1.85657 D1 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D2 3.14156 0.00000 0.00000 0.00009 0.00009 -3.14153 D3 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D4 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D5 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14159 D6 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00002 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D8 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D9 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D10 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D11 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D12 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D13 0.00002 0.00000 0.00000 -0.00018 -0.00018 -0.00016 D14 2.14062 0.00000 0.00000 -0.00025 -0.00025 2.14036 D15 -2.14051 0.00000 0.00000 -0.00018 -0.00018 -2.14069 D16 -3.14156 0.00000 0.00000 -0.00017 -0.00017 3.14145 D17 -1.00097 0.00000 0.00000 -0.00024 -0.00024 -1.00121 D18 1.00109 0.00000 0.00000 -0.00017 -0.00017 1.00093 D19 2.14034 0.00000 0.00000 0.00002 0.00002 2.14036 D20 -2.14079 0.00000 0.00000 0.00010 0.00010 -2.14069 D21 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00016 D22 -1.00123 0.00000 0.00000 0.00003 0.00003 -1.00121 D23 1.00082 0.00000 0.00000 0.00010 0.00010 1.00093 D24 3.14142 0.00000 0.00000 0.00003 0.00003 3.14145 D25 0.00011 0.00000 0.00000 0.00011 0.00011 0.00022 D26 -2.13182 0.00001 0.00000 0.00034 0.00034 -2.13148 D27 2.13197 -0.00001 0.00000 -0.00004 -0.00004 2.13194 D28 -2.13175 0.00001 0.00000 0.00027 0.00027 -2.13148 D29 2.01951 0.00002 0.00000 0.00049 0.00049 2.02000 D30 0.00012 0.00000 0.00000 0.00012 0.00012 0.00023 D31 2.13205 -0.00001 0.00000 -0.00011 -0.00011 2.13194 D32 0.00012 0.00000 0.00000 0.00011 0.00011 0.00023 D33 -2.01927 -0.00002 0.00000 -0.00026 -0.00026 -2.01954 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.895961D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1 -DE/DX = 0.0 ! ! R4 R(2,3) 1.342 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4818 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.1011 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4818 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.1255 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5218 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1255 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1255 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6853 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.486 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.8287 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.6853 -DE/DX = 0.0 ! ! A5 A(1,2,6) 117.4861 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.8287 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 121.3517 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.389 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.2594 -DE/DX = 0.0 ! ! A10 A(1,4,8) 121.3516 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.3889 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.2594 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.0641 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.0667 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.9258 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.359 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0043 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.006 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.9258 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.0661 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.0646 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.006 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0042 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.3593 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -180.0017 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.9962 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 180.006 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.007 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0034 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9956 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9941 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0054 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0028 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -180.0022 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 0.0013 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 122.6483 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -122.642 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 180.0018 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -57.3512 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 57.3585 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 122.6326 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -122.658 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.0106 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -57.3665 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 57.343 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9904 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0062 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.1441 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.1531 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.1401 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 115.7095 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.0068 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.1573 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.007 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -115.6958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RAM1|ZDO|C6H8|JP1713|27-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.9860447232,0.5195643889,0.0000839949|C,0.4616 508344,0.5195218736,0.0005099656|C,1.1465526524,1.6736266836,-0.000031 8331|C,-1.6708798745,1.6737113165,-0.0008869362|H,-1.4937494321,-0.456 2367497,0.0006285818|H,0.9692983698,-0.4563087422,0.0013393252|H,2.247 5781641,1.6864010502,0.0003814418|H,-2.7719050047,1.6865494968,-0.0011 204683|C,-1.023003378,3.0063327673,-0.0017366921|H,-1.3891751497,3.571 8324736,-0.9033361734|H,-1.3898419756,3.5733592389,0.8986236163|C,0.49 87553336,3.0062874036,-0.0011973529|H,0.8649908142,3.5731820787,0.8994 92463|H,0.8655960894,3.5718714101,-0.9024700026||Version=EM64W-G09RevD 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 16:19:03 2016.