Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 200. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_h exadiene_AimForCi_opt_HF321G.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- JH_hexadiene_AimForCi_opt_HF321G -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81001 2.20641 0.32643 H -2.5517 2.05656 -0.70105 H -3.66865 2.79132 0.5824 C -2.04968 1.65538 1.30358 H -2.30799 1.80523 2.33107 C -0.81389 0.81354 0.93518 H -0.97512 0.33785 -0.00961 H 0.04477 1.44891 0.87267 C -0.58186 -0.25812 2.01652 H -0.42062 0.21757 2.9613 H -1.44051 -0.8935 2.07903 C 0.65394 -1.09996 1.64811 H 0.54237 -1.98165 1.05223 C 1.88273 -0.72408 2.07862 H 2.74137 -1.309 1.82265 H 1.9943 0.1576 2.67451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.810013 2.206406 0.326432 2 1 0 -2.551702 2.056558 -0.701050 3 1 0 -3.668648 2.791321 0.582404 4 6 0 -2.049678 1.655378 1.303584 5 1 0 -2.307989 1.805227 2.331066 6 6 0 -0.813886 0.813539 0.935176 7 1 0 -0.975123 0.337846 -0.009609 8 1 0 0.044771 1.448914 0.872668 9 6 0 -0.581856 -0.258124 2.016519 10 1 0 -0.420619 0.217568 2.961304 11 1 0 -1.440513 -0.893499 2.079027 12 6 0 0.653936 -1.099963 1.648111 13 1 0 0.542373 -1.981653 1.052227 14 6 0 1.882733 -0.724085 2.078624 15 1 0 2.741368 -1.308999 1.822653 16 1 0 1.994296 0.157604 2.674508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558768 2.732978 2.845902 12 C 4.967682 5.075264 5.912915 3.875582 4.204707 13 H 5.413420 5.380932 6.382375 4.473243 4.909221 14 C 5.803432 5.926447 6.739034 4.661157 4.901356 15 H 6.739034 6.761112 7.709679 5.657834 5.954233 16 H 5.726468 5.972145 6.586524 4.525095 4.619769 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 3.067328 14 C 3.308098 3.695370 3.091012 2.509019 2.640315 15 H 4.234691 4.458877 3.972428 3.490808 3.691218 16 H 3.367701 4.006797 2.952077 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.992610 -0.298808 0.051376 2 1 0 -2.973384 -1.249933 0.541164 3 1 0 -3.928254 0.175424 -0.159750 4 6 0 -1.831928 0.305195 -0.301561 5 1 0 -1.851154 1.256320 -0.791350 6 6 0 -0.485301 -0.377345 0.002303 7 1 0 -0.580352 -0.977530 0.883008 8 1 0 -0.205435 -0.997553 -0.823480 9 6 0 0.595332 0.696569 0.227118 10 1 0 0.690383 1.296755 -0.653587 11 1 0 0.315466 1.316777 1.052901 12 6 0 1.941959 0.014029 0.530982 13 1 0 2.210951 -0.212469 1.541548 14 6 0 2.786302 -0.299738 -0.481541 15 1 0 3.721946 -0.773970 -0.270414 16 1 0 2.517310 -0.073239 -1.492106 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926541 1.3899082 1.3739648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4955647800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722493. 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(RHF) = -231.681601355 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214044 0.400188 0.393677 0.538988 -0.038923 -0.083816 2 H 0.400188 0.462935 -0.018990 -0.054006 0.001982 -0.001556 3 H 0.393677 -0.018990 0.465684 -0.051103 -0.001283 0.002619 4 C 0.538988 -0.054006 -0.051103 5.294983 0.398083 0.266615 5 H -0.038923 0.001982 -0.001283 0.398083 0.447490 -0.032788 6 C -0.083816 -0.001556 0.002619 0.266615 -0.032788 5.458861 7 H -0.000142 0.001599 0.000062 -0.045283 0.001743 0.391464 8 H -0.001346 0.000264 -0.000057 -0.045806 0.001113 0.382899 9 C 0.002987 0.000019 -0.000073 -0.080226 -0.002126 0.232312 10 H 0.000065 0.000002 0.000001 -0.000942 0.001777 -0.046473 11 H 0.000128 0.000008 -0.000003 0.000229 0.000606 -0.046211 12 C -0.000085 0.000000 0.000000 0.005113 0.000009 -0.089882 13 H 0.000001 0.000000 0.000000 -0.000031 0.000000 0.000992 14 C -0.000001 0.000000 0.000000 -0.000038 0.000001 0.000159 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000054 16 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000293 7 8 9 10 11 12 1 C -0.000142 -0.001346 0.002987 0.000065 0.000128 -0.000085 2 H 0.001599 0.000264 0.000019 0.000002 0.000008 0.000000 3 H 0.000062 -0.000057 -0.000073 0.000001 -0.000003 0.000000 4 C -0.045283 -0.045806 -0.080226 -0.000942 0.000229 0.005113 5 H 0.001743 0.001113 -0.002126 0.001777 0.000606 0.000009 6 C 0.391464 0.382899 0.232312 -0.046473 -0.046211 -0.089882 7 H 0.486066 -0.021253 -0.043749 0.002982 -0.001125 0.000062 8 H -0.021253 0.488902 -0.046427 -0.001330 0.003235 -0.000689 9 C -0.043749 -0.046427 5.457481 0.394312 0.385378 0.283644 10 H 0.002982 -0.001330 0.394312 0.488976 -0.022510 -0.044267 11 H -0.001125 0.003235 0.385378 -0.022510 0.494166 -0.041394 12 C 0.000062 -0.000689 0.283644 -0.044267 -0.041394 5.292465 13 H 0.000362 0.000082 -0.030773 0.001584 -0.001198 0.399640 14 C 0.000377 0.002413 -0.091347 -0.000161 0.002590 0.527232 15 H -0.000002 -0.000016 0.002514 0.000047 -0.000052 -0.050282 16 H 0.000004 0.000372 -0.002014 0.001508 0.000059 -0.054272 13 14 15 16 1 C 0.000001 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000031 -0.000038 0.000001 -0.000006 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.000992 0.000159 -0.000054 0.000293 7 H 0.000362 0.000377 -0.000002 0.000004 8 H 0.000082 0.002413 -0.000016 0.000372 9 C -0.030773 -0.091347 0.002514 -0.002014 10 H 0.001584 -0.000161 0.000047 0.001508 11 H -0.001198 0.002590 -0.000052 0.000059 12 C 0.399640 0.527232 -0.050282 -0.054272 13 H 0.443607 -0.039408 -0.001317 0.001969 14 C -0.039408 5.223704 0.394095 0.400369 15 H -0.001317 0.394095 0.462690 -0.018896 16 H 0.001969 0.400369 -0.018896 0.463758 Mulliken charges: 1 1 C -0.425765 2 H 0.207555 3 H 0.209467 4 C -0.226569 5 H 0.222316 6 C -0.435433 7 H 0.226832 8 H 0.237643 9 C -0.461912 10 H 0.224433 11 H 0.226094 12 C -0.227294 13 H 0.224491 14 C -0.419985 15 H 0.211272 16 H 0.206854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008744 4 C -0.004253 6 C 0.029042 9 C -0.011384 12 C -0.002802 14 C -0.001858 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= -1.2827 XZ= 0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= -1.2827 XZ= 0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4824 YYY= 1.0030 ZZZ= 1.1037 XYY= -4.5927 XXY= -5.3383 XXZ= 0.5250 XZZ= 6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= 2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5187 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= -30.3532 XXXZ= 1.3429 YYYX= 1.2835 YYYZ= -3.6812 ZZZX= -0.4551 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= -0.4805 ZZXY= -0.9308 N-N= 2.124955647800D+02 E-N=-9.630751034704D+02 KE= 2.311250022708D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024630807 -0.019123528 0.044666244 2 1 -0.003556806 0.001844562 -0.003366809 3 1 -0.002462524 0.002455749 -0.004726589 4 6 -0.016758461 0.014291854 -0.056674251 5 1 0.002876907 -0.000833532 0.003919860 6 6 -0.023464256 0.005988107 0.024626134 7 1 -0.000225414 -0.001656568 -0.009325024 8 1 0.009286843 0.004284953 -0.000868498 9 6 0.021952497 -0.014249832 -0.020875761 10 1 0.000927399 0.002837320 0.008920313 11 1 -0.009374711 -0.004233752 0.002487701 12 6 0.036036985 0.026741301 0.030848275 13 1 -0.003580023 -0.001087107 -0.002577786 14 6 -0.045970419 -0.020842922 -0.020849684 15 1 0.004952046 0.002987560 0.001262456 16 1 0.004729130 0.000595836 0.002533419 ------------------------------------------------------------------- Cartesian Forces: Max 0.056674251 RMS 0.017965561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043109111 RMS 0.008941874 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43514830D-02 EMin= 2.36824039D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270589 RMS(Int)= 0.00163688 Iteration 2 RMS(Cart)= 0.00232819 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R2 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R3 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R4 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 R5 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R6 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R7 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R8 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R9 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R10 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R11 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R12 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R13 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R14 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R15 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 A1 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 A2 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A3 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A4 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 A5 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A6 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A7 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A8 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A9 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A10 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A11 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A12 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A13 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A14 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A15 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A16 1.91063 -0.00017 0.00000 -0.01915 -0.01922 1.89142 A17 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A18 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A19 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A20 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A21 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A22 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A23 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A24 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 D1 3.14159 0.00041 0.00000 0.00880 0.00875 -3.13284 D2 0.00000 0.00060 0.00000 0.01571 0.01576 0.01576 D3 0.00000 0.00036 0.00000 0.00754 0.00749 0.00750 D4 -3.14159 0.00054 0.00000 0.01445 0.01450 -3.12709 D5 -0.52360 0.00250 0.00000 0.06144 0.06138 -0.46221 D6 1.57080 -0.00056 0.00000 0.02765 0.02756 1.59835 D7 -2.61799 0.00010 0.00000 0.03883 0.03908 -2.57892 D8 2.61799 0.00269 0.00000 0.06835 0.06823 2.68622 D9 -1.57080 -0.00038 0.00000 0.03455 0.03440 -1.53640 D10 0.52360 0.00028 0.00000 0.04574 0.04592 0.56952 D11 -1.04720 0.00042 0.00000 0.00425 0.00447 -1.04273 D12 1.04720 -0.00189 0.00000 -0.02612 -0.02589 1.02131 D13 3.14159 -0.00012 0.00000 -0.00659 -0.00655 3.13504 D14 3.14159 -0.00033 0.00000 -0.00824 -0.00824 3.13335 D15 -1.04720 -0.00264 0.00000 -0.03861 -0.03860 -1.08580 D16 1.04720 -0.00087 0.00000 -0.01908 -0.01927 1.02793 D17 1.04720 0.00246 0.00000 0.02742 0.02738 1.07457 D18 3.14159 0.00016 0.00000 -0.00295 -0.00298 3.13861 D19 -1.04720 0.00192 0.00000 0.01658 0.01635 -1.03084 D20 -1.57080 0.00169 0.00000 0.05668 0.05638 -1.51442 D21 1.57080 0.00078 0.00000 0.02225 0.02226 1.59305 D22 2.61799 -0.00044 0.00000 0.03616 0.03604 2.65403 D23 -0.52360 -0.00135 0.00000 0.00173 0.00192 -0.52168 D24 0.52360 0.00185 0.00000 0.06270 0.06266 0.58625 D25 -2.61799 0.00094 0.00000 0.02827 0.02854 -2.58946 D26 3.14159 0.00150 0.00000 0.04262 0.04284 -3.09875 D27 0.00000 0.00150 0.00000 0.04253 0.04276 0.04276 D28 0.00000 0.00059 0.00000 0.00819 0.00797 0.00796 D29 -3.14159 0.00059 0.00000 0.00811 0.00788 -3.13371 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.184423 0.001800 NO RMS Displacement 0.051731 0.001200 NO Predicted change in Energy=-7.700065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843676 2.189975 0.329091 2 1 0 -2.649294 2.030134 -0.713873 3 1 0 -3.698173 2.782920 0.592848 4 6 0 -2.059508 1.673669 1.248749 5 1 0 -2.282153 1.842855 2.285750 6 6 0 -0.821591 0.838666 0.938303 7 1 0 -0.957743 0.367853 -0.026696 8 1 0 0.046921 1.484485 0.882425 9 6 0 -0.554676 -0.250941 2.013183 10 1 0 -0.409561 0.216260 2.979050 11 1 0 -1.423426 -0.896397 2.072993 12 6 0 0.678992 -1.075841 1.676680 13 1 0 0.541550 -1.926637 1.036296 14 6 0 1.885186 -0.771346 2.099725 15 1 0 2.740609 -1.351709 1.812830 16 1 0 2.045996 0.070092 2.746290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072896 0.000000 3 H 1.072994 1.836942 0.000000 4 C 1.314254 2.080096 2.084674 0.000000 5 H 2.065022 3.027804 2.398906 1.074041 0.000000 6 C 2.507190 2.736746 3.489153 1.525138 2.226488 7 H 2.646404 2.469156 3.704907 2.132088 3.045832 8 H 3.026458 3.180483 3.974357 2.146398 2.742687 9 C 3.746167 4.126447 4.593826 2.559884 2.728086 10 H 4.103992 4.684466 4.805899 2.800055 2.575476 11 H 3.818900 4.223027 4.571944 2.772944 2.878572 12 C 4.989063 5.141917 5.935007 3.904141 4.202158 13 H 5.376467 5.375929 6.352309 4.446667 4.872730 14 C 5.853777 6.027116 6.788032 4.718355 4.922943 15 H 6.777112 6.846323 7.748640 5.701949 5.971351 16 H 5.851979 6.153068 6.707625 4.655025 4.699751 6 7 8 9 10 6 C 0.000000 7 H 1.082323 0.000000 8 H 1.083751 1.755766 0.000000 9 C 1.553659 2.169442 2.156905 0.000000 10 H 2.172972 3.059083 2.492510 1.082697 0.000000 11 H 2.158743 2.494771 3.041048 1.083936 1.756948 12 C 2.542103 2.768510 2.754201 1.521720 2.133223 13 H 3.084584 2.939816 3.450230 2.227998 3.044817 14 C 3.356737 3.728496 3.154332 2.496244 2.648479 15 H 4.272214 4.474210 4.020648 3.480048 3.707043 16 H 3.476001 4.098849 3.077467 2.721030 2.470891 11 12 13 14 15 11 H 0.000000 12 C 2.146958 0.000000 13 H 2.448932 1.073702 0.000000 14 C 3.311082 1.313996 2.066623 0.000000 15 H 4.196926 2.084443 2.401959 1.072790 0.000000 16 H 3.663921 2.079886 3.028921 1.073278 1.837213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -3.009386 -0.270096 0.023730 2 1 0 -3.044335 -1.267184 0.418317 3 1 0 -3.941367 0.237736 -0.133865 4 6 0 -1.861292 0.305972 -0.254282 5 1 0 -1.855165 1.308056 -0.640746 6 6 0 -0.505883 -0.368531 -0.070007 7 1 0 -0.596831 -1.116001 0.707451 8 1 0 -0.220575 -0.866563 -0.989289 9 6 0 0.613274 0.640073 0.309549 10 1 0 0.713462 1.385129 -0.469610 11 1 0 0.328618 1.141694 1.227299 12 6 0 1.952656 -0.057537 0.496701 13 1 0 2.165649 -0.459572 1.469242 14 6 0 2.822864 -0.216382 -0.474943 15 1 0 3.742171 -0.747171 -0.319967 16 1 0 2.634974 0.182875 -1.453318 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439008 1.3660814 1.3524875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8142267043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_AimForCi_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997588 -0.069394 0.001251 0.000932 Ang= -7.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722388. 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(RHF) = -231.689338670 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0018 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 -0.000461243 -0.000968577 0.001205236 2 1 -0.002258233 0.001305987 -0.001983420 3 1 -0.000353798 0.000476798 -0.002101231 4 6 0.005175343 -0.004179322 -0.000717594 5 1 0.001785235 0.000456140 0.002343034 6 6 -0.005854787 0.001199302 0.004825288 7 1 0.002643551 -0.000369565 -0.001712468 8 1 0.001162212 0.000076899 -0.000159534 9 6 0.002562235 -0.004099387 -0.004311961 10 1 -0.001599315 0.001828677 0.000743149 11 1 -0.000514703 0.000043767 0.001686596 12 6 -0.005097571 0.004404043 -0.000110971 13 1 -0.001936698 -0.000211513 -0.001844081 14 6 0.000181863 -0.001397495 -0.000192660 15 1 0.001530358 0.001071100 0.001592117 16 1 0.003035550 0.000363148 0.000738501 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854787 RMS 0.002346353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055093 RMS 0.001811883 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.74D-03 DEPred=-7.70D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.1052D-01 Trust test= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.61964 RFO step: Lambda=-2.31355639D-03 EMin= 2.34283801D-03 Quartic linear search produced a step of 0.05749. Iteration 1 RMS(Cart)= 0.12350174 RMS(Int)= 0.00666009 Iteration 2 RMS(Cart)= 0.00922563 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00002857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02748 0.00132 0.00031 0.00385 0.00417 2.03164 R2 2.02767 0.00003 0.00033 0.00025 0.00057 2.02824 R3 2.48358 0.00417 -0.00445 0.00568 0.00123 2.48481 R4 2.02964 0.00196 0.00044 0.00570 0.00614 2.03578 R5 2.88209 -0.00500 -0.00161 -0.01895 -0.02057 2.86152 R6 2.04529 0.00136 0.00134 0.00446 0.00580 2.05109 R7 2.04799 0.00099 0.00149 0.00351 0.00500 2.05299 R8 2.93599 -0.00290 0.00148 -0.00979 -0.00830 2.92769 R9 2.04600 0.00124 0.00138 0.00415 0.00553 2.05153 R10 2.04834 0.00048 0.00151 0.00211 0.00362 2.05196 R11 2.87563 -0.00419 -0.00199 -0.01617 -0.01816 2.85748 R12 2.02900 0.00152 0.00040 0.00443 0.00483 2.03383 R13 2.48309 0.00506 -0.00448 0.00737 0.00289 2.48599 R14 2.02728 0.00022 0.00030 0.00075 0.00106 2.02834 R15 2.02820 0.00118 0.00036 0.00348 0.00384 2.03204 A1 2.05507 -0.00349 -0.00226 -0.02340 -0.02566 2.02941 A2 2.11018 0.00258 0.00091 0.01697 0.01787 2.12805 A3 2.11793 0.00091 0.00135 0.00643 0.00779 2.12572 A4 2.08295 0.00063 -0.00066 0.00576 0.00509 2.08803 A5 2.16150 0.00239 0.00386 0.01302 0.01686 2.17836 A6 2.03872 -0.00303 -0.00320 -0.01883 -0.02205 2.01667 A7 1.89393 0.00223 -0.00096 0.02108 0.02010 1.91404 A8 1.91209 0.00065 0.00008 0.00265 0.00272 1.91481 A9 1.96339 -0.00234 0.00303 -0.00743 -0.00441 1.95898 A10 1.89027 -0.00107 -0.00117 -0.01275 -0.01399 1.87628 A11 1.91068 -0.00026 0.00000 -0.00322 -0.00325 1.90743 A12 1.89222 0.00079 -0.00106 -0.00079 -0.00188 1.89034 A13 1.91514 -0.00051 0.00026 -0.00698 -0.00671 1.90843 A14 1.89452 0.00096 -0.00093 0.00179 0.00085 1.89537 A15 1.94600 -0.00239 0.00203 -0.00868 -0.00663 1.93937 A16 1.89142 -0.00093 -0.00110 -0.01010 -0.01128 1.88014 A17 1.89920 0.00225 -0.00066 0.01964 0.01897 1.91816 A18 1.91683 0.00064 0.00036 0.00408 0.00442 1.92125 A19 2.04616 -0.00358 -0.00277 -0.02133 -0.02414 2.02202 A20 2.15003 0.00319 0.00320 0.01658 0.01974 2.16977 A21 2.08650 0.00039 -0.00045 0.00521 0.00472 2.09123 A22 2.11823 0.00128 0.00137 0.00882 0.01016 2.12840 A23 2.10966 0.00231 0.00088 0.01525 0.01611 2.12577 A24 2.05529 -0.00360 -0.00225 -0.02407 -0.02634 2.02895 D1 -3.13284 0.00006 0.00050 -0.00035 0.00011 -3.13273 D2 0.01576 0.00022 0.00091 0.00996 0.01091 0.02667 D3 0.00750 0.00013 0.00043 0.00200 0.00238 0.00988 D4 -3.12709 0.00028 0.00083 0.01231 0.01319 -3.11390 D5 -0.46221 0.00050 0.00353 0.16290 0.16645 -0.29576 D6 1.59835 0.00088 0.00158 0.16130 0.16292 1.76127 D7 -2.57892 0.00080 0.00225 0.15723 0.15951 -2.41941 D8 2.68622 0.00065 0.00392 0.17288 0.17677 2.86299 D9 -1.53640 0.00103 0.00198 0.17128 0.17323 -1.36316 D10 0.56952 0.00094 0.00264 0.16721 0.16982 0.73934 D11 -1.04273 0.00096 0.00026 0.00621 0.00647 -1.03626 D12 1.02131 0.00010 -0.00149 -0.00894 -0.01042 1.01090 D13 3.13504 0.00002 -0.00038 -0.00814 -0.00853 3.12652 D14 3.13335 -0.00015 -0.00047 -0.01337 -0.01384 3.11951 D15 -1.08580 -0.00101 -0.00222 -0.02853 -0.03072 -1.11652 D16 1.02793 -0.00109 -0.00111 -0.02773 -0.02883 0.99910 D17 1.07457 0.00082 0.00157 0.00423 0.00578 1.08035 D18 3.13861 -0.00004 -0.00017 -0.01093 -0.01110 3.12751 D19 -1.03084 -0.00011 0.00094 -0.01013 -0.00921 -1.04006 D20 -1.51442 0.00029 0.00324 0.12723 0.13049 -1.38393 D21 1.59305 0.00051 0.00128 0.14302 0.14425 1.73730 D22 2.65403 0.00096 0.00207 0.12838 0.13052 2.78455 D23 -0.52168 0.00117 0.00011 0.14417 0.14427 -0.37741 D24 0.58625 0.00037 0.00360 0.12656 0.13019 0.71644 D25 -2.58946 0.00059 0.00164 0.14235 0.14394 -2.44552 D26 -3.09875 -0.00046 0.00246 -0.02188 -0.01947 -3.11822 D27 0.04276 -0.00010 0.00246 -0.00896 -0.00655 0.03620 D28 0.00796 -0.00030 0.00046 -0.00623 -0.00572 0.00225 D29 -3.13371 0.00006 0.00045 0.00669 0.00719 -3.12651 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.359741 0.001800 NO RMS Displacement 0.124170 0.001200 NO Predicted change in Energy=-1.568866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912071 2.106409 0.345718 2 1 0 -2.833174 1.839767 -0.692799 3 1 0 -3.755667 2.711450 0.618180 4 6 0 -2.024735 1.714825 1.233563 5 1 0 -2.144396 1.996706 2.266411 6 6 0 -0.793528 0.890974 0.919936 7 1 0 -0.903067 0.427106 -0.055205 8 1 0 0.078852 1.537098 0.878263 9 6 0 -0.535974 -0.206513 1.982673 10 1 0 -0.403993 0.258226 2.954875 11 1 0 -1.411219 -0.846758 2.038414 12 6 0 0.685712 -1.026502 1.633988 13 1 0 0.542824 -1.786556 0.885502 14 6 0 1.875746 -0.847120 2.165264 15 1 0 2.722805 -1.438470 1.873931 16 1 0 2.051335 -0.106601 2.924928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075100 0.000000 3 H 1.073296 1.824689 0.000000 4 C 1.314904 2.092858 2.089996 0.000000 5 H 2.071332 3.042362 2.413237 1.077288 0.000000 6 C 2.509030 2.767901 3.489908 1.514253 2.204651 7 H 2.648942 2.475369 3.716047 2.139459 3.065036 8 H 3.090847 3.322610 4.018741 2.140771 2.661020 9 C 3.697981 4.077074 4.554423 2.543445 2.742572 10 H 4.063734 4.659154 4.765729 2.776940 2.554467 11 H 3.720077 4.086429 4.491586 2.754251 2.945305 12 C 4.941539 5.100195 5.893216 3.875788 4.189184 13 H 5.232862 5.199867 6.227403 4.355821 4.841605 14 C 5.912467 6.128769 6.838838 4.758716 4.925355 15 H 6.830331 6.942899 7.795469 5.735196 5.970270 16 H 6.015408 6.382376 6.854471 4.774165 4.739378 6 7 8 9 10 6 C 0.000000 7 H 1.085390 0.000000 8 H 1.086398 1.751460 0.000000 9 C 1.549265 2.165450 2.153581 0.000000 10 H 2.166353 3.055843 2.486156 1.085624 0.000000 11 H 2.156908 2.502837 3.041223 1.085852 1.753680 12 C 2.524824 2.736890 2.740702 1.512111 2.140731 13 H 2.992689 2.806391 3.355891 2.205476 3.059396 14 C 3.420064 3.778351 3.251107 2.502021 2.653768 15 H 4.324467 4.510974 4.103151 3.485568 3.718075 16 H 3.620552 4.230192 3.283485 2.755358 2.482465 11 12 13 14 15 11 H 0.000000 12 C 2.143126 0.000000 13 H 2.455751 1.076257 0.000000 14 C 3.289412 1.315528 2.072923 0.000000 15 H 4.179394 2.092137 2.418775 1.073349 0.000000 16 H 3.650071 2.092288 3.042550 1.075309 1.824648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -3.009287 -0.226941 -0.037775 2 1 0 -3.076334 -1.298375 -0.095851 3 1 0 -3.935591 0.301163 0.084830 4 6 0 -1.857533 0.402877 -0.113691 5 1 0 -1.832375 1.477544 -0.042925 6 6 0 -0.516583 -0.269514 -0.320348 7 1 0 -0.601154 -1.328765 -0.099198 8 1 0 -0.216068 -0.175793 -1.360140 9 6 0 0.593194 0.351056 0.564811 10 1 0 0.693935 1.405836 0.328443 11 1 0 0.290903 0.272747 1.604793 12 6 0 1.915100 -0.352239 0.354047 13 1 0 2.033818 -1.291529 0.865876 14 6 0 2.882069 0.100862 -0.414252 15 1 0 3.798209 -0.440859 -0.553192 16 1 0 2.802891 1.041423 -0.929388 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4641945 1.3565593 1.3483591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9328286847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_AimForCi_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958685 -0.284446 0.003649 0.001012 Ang= -33.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722463. 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(RHF) = -231.691145100 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 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 -0.001675463 -0.000504390 -0.001045122 2 1 0.000111918 0.000207255 0.000286257 3 1 -0.000267085 -0.000223410 0.000039712 4 6 0.002849723 -0.000767227 0.000960803 5 1 0.000508954 0.000907139 -0.000323759 6 6 -0.001722356 0.000070345 -0.001293861 7 1 0.000590297 0.000912927 -0.000111334 8 1 -0.000213933 -0.000197198 0.000695732 9 6 -0.000196383 -0.000766464 0.000580569 10 1 0.000077214 0.000148284 -0.000644902 11 1 0.000630097 0.000015714 0.000472848 12 6 -0.001769616 -0.000083756 0.000644080 13 1 0.000304354 0.000750516 -0.000908061 14 6 0.000745637 -0.000585636 0.001268206 15 1 0.000044340 0.000148074 -0.000239401 16 1 -0.000017697 -0.000032173 -0.000381764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849723 RMS 0.000809312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565928 RMS 0.000459455 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.81D-03 DEPred=-1.57D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6226D+00 Trust test= 1.15D+00 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00237 0.00238 0.01263 0.01305 Eigenvalues --- 0.02681 0.02682 0.02698 0.02750 0.03978 Eigenvalues --- 0.04107 0.05355 0.05411 0.08986 0.09215 Eigenvalues --- 0.12631 0.12838 0.15847 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16236 0.20785 0.21996 Eigenvalues --- 0.22038 0.22923 0.27309 0.28532 0.29595 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37500 Eigenvalues --- 0.53971 0.61229 RFO step: Lambda=-1.16005611D-03 EMin= 1.41788321D-03 Quartic linear search produced a step of 0.76190. Iteration 1 RMS(Cart)= 0.15782950 RMS(Int)= 0.03122566 Iteration 2 RMS(Cart)= 0.05305408 RMS(Int)= 0.00130224 Iteration 3 RMS(Cart)= 0.00191593 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03164 -0.00032 0.00317 -0.00289 0.00028 2.03193 R2 2.02824 0.00009 0.00044 0.00030 0.00073 2.02897 R3 2.48481 0.00157 0.00094 0.00190 0.00284 2.48764 R4 2.03578 -0.00013 0.00467 -0.00287 0.00181 2.03759 R5 2.86152 -0.00147 -0.01567 -0.00006 -0.01573 2.84580 R6 2.05109 -0.00035 0.00442 -0.00322 0.00119 2.05228 R7 2.05299 -0.00032 0.00381 -0.00268 0.00112 2.05412 R8 2.92769 0.00080 -0.00633 0.00839 0.00206 2.92975 R9 2.05153 -0.00050 0.00421 -0.00373 0.00048 2.05201 R10 2.05196 -0.00049 0.00276 -0.00283 -0.00007 2.05189 R11 2.85748 -0.00076 -0.01383 0.00259 -0.01125 2.84623 R12 2.03383 0.00006 0.00368 -0.00156 0.00212 2.03595 R13 2.48599 0.00090 0.00220 -0.00070 0.00150 2.48749 R14 2.02834 0.00002 0.00081 -0.00022 0.00058 2.02892 R15 2.03204 -0.00029 0.00292 -0.00263 0.00029 2.03233 A1 2.02941 0.00000 -0.01955 0.00976 -0.00980 2.01962 A2 2.12805 -0.00009 0.01362 -0.00794 0.00567 2.13372 A3 2.12572 0.00009 0.00593 -0.00181 0.00411 2.12983 A4 2.08803 -0.00016 0.00387 -0.00357 0.00021 2.08825 A5 2.17836 0.00016 0.01284 -0.00410 0.00866 2.18701 A6 2.01667 0.00000 -0.01680 0.00813 -0.00876 2.00791 A7 1.91404 0.00029 0.01532 -0.00515 0.01017 1.92421 A8 1.91481 0.00010 0.00207 -0.00321 -0.00116 1.91365 A9 1.95898 -0.00076 -0.00336 -0.00214 -0.00551 1.95347 A10 1.87628 -0.00020 -0.01066 0.00418 -0.00651 1.86977 A11 1.90743 0.00034 -0.00248 0.00605 0.00356 1.91099 A12 1.89034 0.00024 -0.00143 0.00066 -0.00079 1.88955 A13 1.90843 0.00002 -0.00511 0.00501 -0.00011 1.90832 A14 1.89537 0.00013 0.00064 -0.00018 0.00046 1.89583 A15 1.93937 0.00001 -0.00505 0.00373 -0.00132 1.93805 A16 1.88014 -0.00002 -0.00859 0.00426 -0.00438 1.87576 A17 1.91816 0.00009 0.01445 -0.00607 0.00838 1.92654 A18 1.92125 -0.00024 0.00337 -0.00659 -0.00323 1.91802 A19 2.02202 -0.00021 -0.01839 0.00733 -0.01120 2.01081 A20 2.16977 0.00046 0.01504 -0.00369 0.01121 2.18097 A21 2.09123 -0.00026 0.00360 -0.00431 -0.00085 2.09038 A22 2.12840 -0.00006 0.00774 -0.00411 0.00355 2.13195 A23 2.12577 0.00001 0.01227 -0.00620 0.00600 2.13177 A24 2.02895 0.00005 -0.02007 0.01063 -0.00951 2.01944 D1 -3.13273 -0.00004 0.00008 0.00520 0.00528 -3.12746 D2 0.02667 -0.00028 0.00831 -0.02713 -0.01882 0.00785 D3 0.00988 -0.00017 0.00182 -0.00307 -0.00126 0.00862 D4 -3.11390 -0.00041 0.01005 -0.03541 -0.02536 -3.13926 D5 -0.29576 0.00087 0.12682 0.18190 0.30872 0.01296 D6 1.76127 0.00086 0.12413 0.18201 0.30614 2.06741 D7 -2.41941 0.00074 0.12153 0.17925 0.30077 -2.11864 D8 2.86299 0.00064 0.13468 0.15085 0.28553 -3.13466 D9 -1.36316 0.00063 0.13199 0.15097 0.28295 -1.08021 D10 0.73934 0.00051 0.12939 0.14820 0.27758 1.01692 D11 -1.03626 0.00010 0.00493 -0.00210 0.00281 -1.03345 D12 1.01090 0.00017 -0.00794 0.00571 -0.00223 1.00867 D13 3.12652 -0.00004 -0.00650 -0.00026 -0.00676 3.11975 D14 3.11951 0.00000 -0.01054 0.00163 -0.00891 3.11060 D15 -1.11652 0.00006 -0.02341 0.00944 -0.01395 -1.13048 D16 0.99910 -0.00014 -0.02197 0.00347 -0.01849 0.98061 D17 1.08035 -0.00009 0.00440 -0.00704 -0.00265 1.07771 D18 3.12751 -0.00002 -0.00846 0.00077 -0.00769 3.11982 D19 -1.04006 -0.00022 -0.00702 -0.00520 -0.01222 -1.05228 D20 -1.38393 0.00068 0.09942 0.12603 0.22545 -1.15848 D21 1.73730 0.00039 0.10990 0.08700 0.19690 1.93420 D22 2.78455 0.00058 0.09944 0.12135 0.22081 3.00536 D23 -0.37741 0.00029 0.10992 0.08233 0.19226 -0.18515 D24 0.71644 0.00069 0.09919 0.12386 0.22304 0.93948 D25 -2.44552 0.00040 0.10967 0.08484 0.19449 -2.25103 D26 -3.11822 0.00039 -0.01483 0.03951 0.02467 -3.09355 D27 0.03620 -0.00006 -0.00499 0.00886 0.00386 0.04006 D28 0.00225 0.00009 -0.00436 -0.00084 -0.00519 -0.00295 D29 -3.12651 -0.00036 0.00548 -0.03149 -0.02601 3.13067 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.658935 0.001800 NO RMS Displacement 0.200889 0.001200 NO Predicted change in Energy=-1.403789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997341 1.962345 0.402723 2 1 0 -3.056973 1.491074 -0.561906 3 1 0 -3.841366 2.565501 0.679530 4 6 0 -1.959811 1.806486 1.197809 5 1 0 -1.949811 2.288395 2.162316 6 6 0 -0.738995 0.982417 0.884213 7 1 0 -0.827571 0.540282 -0.103772 8 1 0 0.140000 1.621754 0.871227 9 6 0 -0.510630 -0.136283 1.933005 10 1 0 -0.391062 0.310742 2.915352 11 1 0 -1.394738 -0.765734 1.966668 12 6 0 0.696622 -0.966495 1.583994 13 1 0 0.606464 -1.551792 0.683970 14 6 0 1.826982 -0.974718 2.258476 15 1 0 2.675613 -1.552518 1.944292 16 1 0 1.962070 -0.397414 3.155745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075250 0.000000 3 H 1.073684 1.819568 0.000000 4 C 1.316404 2.097581 2.094031 0.000000 5 H 2.073595 3.046788 2.419385 1.078244 0.000000 6 C 2.508429 2.779032 3.488948 1.505930 2.192077 7 H 2.643237 2.466602 3.714571 2.139942 3.074163 8 H 3.190361 3.505936 4.096179 2.133071 2.545316 9 C 3.595794 3.918767 4.468181 2.532784 2.828938 10 H 3.979168 4.537795 4.689076 2.765534 2.628283 11 H 3.529401 3.774903 4.328953 2.743495 3.110319 12 C 4.859924 4.973329 5.821201 3.859430 4.234663 13 H 5.041395 4.922602 6.060966 4.257679 4.844284 14 C 5.945103 6.155299 6.867051 4.816629 4.992125 15 H 6.849314 6.957516 7.812088 5.772980 6.016203 16 H 6.143561 6.525190 6.970679 4.906306 4.848018 6 7 8 9 10 6 C 0.000000 7 H 1.086022 0.000000 8 H 1.086993 1.748256 0.000000 9 C 1.550356 2.169482 2.154388 0.000000 10 H 2.167424 3.059140 2.485805 1.085879 0.000000 11 H 2.158179 2.512782 3.042287 1.085813 1.751047 12 C 2.519711 2.728020 2.741696 1.506160 2.141706 13 H 2.876208 2.655893 3.213106 2.193548 3.072972 14 C 3.507593 3.862912 3.392939 2.504662 2.646434 15 H 4.382831 4.565816 4.202000 3.486831 3.717418 16 H 3.789398 4.391562 3.551900 2.770834 2.469110 11 12 13 14 15 11 H 0.000000 12 C 2.135540 0.000000 13 H 2.503600 1.077378 0.000000 14 C 3.241652 1.316324 2.074066 0.000000 15 H 4.145755 2.095148 2.422764 1.073657 0.000000 16 H 3.580185 2.096572 3.046297 1.075462 1.819623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.978403 -0.222684 0.086350 2 1 0 -3.021707 -1.296939 0.070117 3 1 0 -3.901399 0.277427 0.311660 4 6 0 -1.864992 0.439152 -0.148616 5 1 0 -1.866432 1.516654 -0.108636 6 6 0 -0.533592 -0.184947 -0.473732 7 1 0 -0.622244 -1.267009 -0.500678 8 1 0 -0.211689 0.134611 -1.461566 9 6 0 0.560145 0.219196 0.548037 10 1 0 0.668684 1.299635 0.550122 11 1 0 0.234306 -0.077651 1.540358 12 6 0 1.874792 -0.439460 0.221863 13 1 0 1.889498 -1.511592 0.327031 14 6 0 2.944630 0.188851 -0.217887 15 1 0 3.846767 -0.332082 -0.477729 16 1 0 2.968729 1.256291 -0.346770 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0172225 1.3604566 1.3437944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0861429148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_AimForCi_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995032 -0.099516 0.002596 0.001457 Ang= -11.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722266. 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(RHF) = -231.692326564 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0018 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 -0.001054347 -0.000917032 -0.000386220 2 1 0.001363388 0.000181288 0.000271419 3 1 0.000425634 -0.000015822 0.000827733 4 6 -0.001252272 0.001120878 0.001366407 5 1 -0.000295673 0.000452942 -0.001022694 6 6 0.001938087 -0.000085797 -0.003119232 7 1 -0.000776506 0.000221828 0.000713300 8 1 -0.000324497 -0.000434600 0.000668365 9 6 -0.002177969 -0.000430938 0.002418470 10 1 0.000626280 -0.000381688 -0.000643514 11 1 -0.000175556 0.000274069 -0.000343709 12 6 0.002301827 0.000926316 -0.001335801 13 1 0.000318726 -0.000424300 0.000636468 14 6 0.001061944 0.000376276 0.000687700 15 1 -0.000864529 -0.000884147 -0.000316368 16 1 -0.001114537 0.000020726 -0.000422325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119232 RMS 0.001038158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531043 RMS 0.000615432 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.40D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.4270D+00 2.6591D+00 Trust test= 8.42D-01 RLast= 8.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00244 0.01269 0.01440 Eigenvalues --- 0.02681 0.02689 0.02697 0.02870 0.04014 Eigenvalues --- 0.04121 0.05366 0.05442 0.08973 0.09193 Eigenvalues --- 0.12657 0.12853 0.15962 0.15997 0.16000 Eigenvalues --- 0.16003 0.16007 0.16571 0.20937 0.21986 Eigenvalues --- 0.22079 0.22894 0.27601 0.28526 0.29583 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37284 0.37467 Eigenvalues --- 0.53986 0.61670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.61109595D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13455 -0.13455 Iteration 1 RMS(Cart)= 0.09174440 RMS(Int)= 0.00342117 Iteration 2 RMS(Cart)= 0.00502941 RMS(Int)= 0.00011713 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00011680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03193 -0.00040 0.00004 -0.00095 -0.00092 2.03101 R2 2.02897 -0.00013 0.00010 -0.00036 -0.00027 2.02870 R3 2.48764 -0.00110 0.00038 -0.00216 -0.00178 2.48587 R4 2.03759 -0.00072 0.00024 -0.00180 -0.00155 2.03603 R5 2.84580 0.00133 -0.00212 0.00400 0.00189 2.84768 R6 2.05228 -0.00068 0.00016 -0.00171 -0.00155 2.05074 R7 2.05412 -0.00053 0.00015 -0.00130 -0.00115 2.05297 R8 2.92975 0.00084 0.00028 0.00279 0.00307 2.93282 R9 2.05201 -0.00067 0.00006 -0.00171 -0.00164 2.05037 R10 2.05189 -0.00003 -0.00001 0.00013 0.00012 2.05201 R11 2.84623 0.00153 -0.00151 0.00496 0.00344 2.84967 R12 2.03595 -0.00033 0.00028 -0.00070 -0.00041 2.03553 R13 2.48749 -0.00081 0.00020 -0.00144 -0.00124 2.48625 R14 2.02892 -0.00011 0.00008 -0.00029 -0.00021 2.02871 R15 2.03233 -0.00048 0.00004 -0.00123 -0.00119 2.03114 A1 2.01962 0.00142 -0.00132 0.00840 0.00705 2.02667 A2 2.13372 -0.00100 0.00076 -0.00589 -0.00516 2.12856 A3 2.12983 -0.00042 0.00055 -0.00244 -0.00192 2.12791 A4 2.08825 -0.00001 0.00003 -0.00096 -0.00095 2.08730 A5 2.18701 -0.00127 0.00116 -0.00548 -0.00433 2.18268 A6 2.00791 0.00128 -0.00118 0.00643 0.00524 2.01315 A7 1.92421 -0.00016 0.00137 -0.00399 -0.00264 1.92157 A8 1.91365 0.00040 -0.00016 0.00396 0.00380 1.91745 A9 1.95347 -0.00069 -0.00074 -0.00587 -0.00663 1.94684 A10 1.86977 0.00031 -0.00088 0.00759 0.00672 1.87649 A11 1.91099 0.00023 0.00048 -0.00112 -0.00066 1.91032 A12 1.88955 -0.00004 -0.00011 0.00011 0.00000 1.88955 A13 1.90832 0.00021 -0.00001 0.00060 0.00059 1.90891 A14 1.89583 -0.00061 0.00006 -0.00343 -0.00337 1.89245 A15 1.93805 0.00053 -0.00018 0.00166 0.00148 1.93952 A16 1.87576 0.00030 -0.00059 0.00312 0.00254 1.87830 A17 1.92654 -0.00074 0.00113 -0.00686 -0.00573 1.92081 A18 1.91802 0.00030 -0.00043 0.00499 0.00456 1.92258 A19 2.01081 0.00077 -0.00151 0.00424 0.00220 2.01301 A20 2.18097 -0.00043 0.00151 -0.00038 0.00060 2.18157 A21 2.09038 -0.00031 -0.00011 -0.00118 -0.00183 2.08855 A22 2.13195 -0.00060 0.00048 -0.00354 -0.00320 2.12875 A23 2.13177 -0.00080 0.00081 -0.00456 -0.00389 2.12788 A24 2.01944 0.00141 -0.00128 0.00831 0.00689 2.02633 D1 -3.12746 -0.00052 0.00071 -0.02094 -0.02023 3.13550 D2 0.00785 -0.00056 -0.00253 -0.02326 -0.02579 -0.01794 D3 0.00862 -0.00013 -0.00017 -0.00427 -0.00444 0.00418 D4 -3.13926 -0.00017 -0.00341 -0.00659 -0.01000 3.13393 D5 0.01296 -0.00006 0.04154 0.08869 0.13023 0.14319 D6 2.06741 0.00047 0.04119 0.09797 0.13917 2.20658 D7 -2.11864 0.00024 0.04047 0.09698 0.13743 -1.98121 D8 -3.13466 -0.00010 0.03842 0.08643 0.12486 -3.00981 D9 -1.08021 0.00042 0.03807 0.09572 0.13380 -0.94641 D10 1.01692 0.00020 0.03735 0.09472 0.13206 1.14899 D11 -1.03345 -0.00032 0.00038 0.01728 0.01766 -1.01578 D12 1.00867 -0.00019 -0.00030 0.01942 0.01912 1.02778 D13 3.11975 0.00012 -0.00091 0.02440 0.02349 -3.13994 D14 3.11060 0.00019 -0.00120 0.02712 0.02592 3.13651 D15 -1.13048 0.00032 -0.00188 0.02925 0.02737 -1.10311 D16 0.98061 0.00063 -0.00249 0.03424 0.03174 1.01235 D17 1.07771 -0.00028 -0.00036 0.01861 0.01826 1.09597 D18 3.11982 -0.00015 -0.00103 0.02075 0.01971 3.13954 D19 -1.05228 0.00016 -0.00164 0.02573 0.02409 -1.02819 D20 -1.15848 -0.00016 0.03033 0.00629 0.03660 -1.12188 D21 1.93420 0.00054 0.02649 0.07033 0.09685 2.03105 D22 3.00536 -0.00028 0.02971 0.00907 0.03874 3.04410 D23 -0.18515 0.00043 0.02587 0.07311 0.09900 -0.08615 D24 0.93948 -0.00038 0.03001 0.00634 0.03633 0.97581 D25 -2.25103 0.00032 0.02617 0.07038 0.09658 -2.15444 D26 -3.09355 -0.00106 0.00332 -0.06270 -0.05934 3.13030 D27 0.04006 -0.00028 0.00052 -0.02859 -0.02803 0.01203 D28 -0.00295 -0.00030 -0.00070 0.00419 0.00344 0.00050 D29 3.13067 0.00048 -0.00350 0.03830 0.03475 -3.11777 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.267422 0.001800 NO RMS Displacement 0.091819 0.001200 NO Predicted change in Energy=-2.379088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031231 1.899966 0.456577 2 1 0 -3.133457 1.349560 -0.460878 3 1 0 -3.873006 2.501430 0.743199 4 6 0 -1.934207 1.848773 1.180708 5 1 0 -1.870739 2.420734 2.091570 6 6 0 -0.717191 1.023510 0.851091 7 1 0 -0.816950 0.590997 -0.139185 8 1 0 0.166504 1.655387 0.844380 9 6 0 -0.497771 -0.108527 1.889835 10 1 0 -0.393069 0.325674 2.878649 11 1 0 -1.380591 -0.740706 1.900266 12 6 0 0.723215 -0.926651 1.552382 13 1 0 0.669681 -1.474228 0.626335 14 6 0 1.801820 -1.016244 2.300423 15 1 0 2.641157 -1.622728 2.017238 16 1 0 1.885286 -0.502907 3.241053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074765 0.000000 3 H 1.073544 1.823057 0.000000 4 C 1.315465 2.093374 2.091965 0.000000 5 H 2.071508 3.042509 2.415304 1.077422 0.000000 6 C 2.505713 2.768738 3.486410 1.506929 2.195836 7 H 2.640336 2.458680 3.710504 2.138313 3.071592 8 H 3.230436 3.561877 4.128397 2.136235 2.508305 9 C 3.536481 3.820826 4.418016 2.529276 2.884944 10 H 3.912126 4.439652 4.626448 2.752806 2.681842 11 H 3.432492 3.607874 4.249986 2.744023 3.204925 12 C 4.825601 4.910018 5.790662 3.860442 4.268994 13 H 5.011063 4.860007 6.037841 4.257922 4.875590 14 C 5.938218 6.130152 6.855846 4.839420 5.034295 15 H 6.857188 6.951382 7.814485 5.803883 6.059068 16 H 6.139971 6.505667 6.958681 4.935985 4.896601 6 7 8 9 10 6 C 0.000000 7 H 1.085203 0.000000 8 H 1.086384 1.751430 0.000000 9 C 1.551980 2.169823 2.155372 0.000000 10 H 2.168645 3.058986 2.493894 1.085010 0.000000 11 H 2.157157 2.500098 3.041325 1.085878 1.752027 12 C 2.523828 2.745317 2.734614 1.507981 2.138549 13 H 2.865767 2.657300 3.177297 2.196478 3.072785 14 C 3.550574 3.923374 3.454263 2.506123 2.636783 15 H 4.431814 4.637806 4.271480 3.487392 3.707401 16 H 3.848994 4.463710 3.654652 2.767722 2.451282 11 12 13 14 15 11 H 0.000000 12 C 2.140467 0.000000 13 H 2.522811 1.077159 0.000000 14 C 3.219284 1.315667 2.072211 0.000000 15 H 4.118993 2.092633 2.417309 1.073547 0.000000 16 H 3.538391 2.093221 3.042681 1.074833 1.822926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.953707 -0.218376 0.160204 2 1 0 -2.971310 -1.292607 0.189146 3 1 0 -3.872616 0.276325 0.411943 4 6 0 -1.872383 0.451483 -0.175171 5 1 0 -1.898971 1.528355 -0.197023 6 6 0 -0.545921 -0.168399 -0.531656 7 1 0 -0.647584 -1.245774 -0.612859 8 1 0 -0.212819 0.202253 -1.497000 9 6 0 0.542768 0.170133 0.521337 10 1 0 0.646949 1.247424 0.597736 11 1 0 0.211523 -0.197409 1.487939 12 6 0 1.866201 -0.452638 0.154335 13 1 0 1.882734 -1.529648 0.147504 14 6 0 2.961191 0.217252 -0.134149 15 1 0 3.881948 -0.277178 -0.379606 16 1 0 2.991248 1.291530 -0.117178 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9692548 1.3631889 1.3460839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1254970684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_AimForCi_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.025810 0.000239 -0.000394 Ang= -2.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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(RHF) = -231.692464781 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0017 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 -0.000827744 0.000267046 -0.001108946 2 1 0.000269715 -0.000226265 0.000123017 3 1 0.000086719 -0.000215973 0.000347237 4 6 0.000179381 0.001212990 0.001229319 5 1 -0.000265389 -0.000340663 -0.000074830 6 6 0.000908838 0.000219631 -0.001167606 7 1 -0.000311650 -0.000134887 0.000334747 8 1 -0.000426906 -0.000259858 0.000068212 9 6 0.000212388 0.001383216 0.000187913 10 1 0.000120278 -0.000093717 -0.000092663 11 1 0.000457127 -0.000186907 -0.000327012 12 6 -0.001369342 -0.002879245 0.000674713 13 1 0.000578310 0.000787189 -0.000391840 14 6 0.000355340 -0.000719674 0.001265327 15 1 0.000071318 0.000587459 -0.000649286 16 1 -0.000038382 0.000599658 -0.000418300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879245 RMS 0.000734332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290393 RMS 0.000404789 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.38D-04 DEPred=-2.38D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1655D+00 Trust test= 5.81D-01 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00181 0.00238 0.00245 0.01259 0.01719 Eigenvalues --- 0.02627 0.02682 0.02706 0.03595 0.04027 Eigenvalues --- 0.04265 0.05318 0.05389 0.08970 0.09163 Eigenvalues --- 0.12641 0.12827 0.15145 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16076 0.20692 0.21690 Eigenvalues --- 0.22025 0.23062 0.27265 0.28554 0.29367 Eigenvalues --- 0.36968 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37276 0.37421 Eigenvalues --- 0.54021 0.61784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.53452616D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69597 0.33063 -0.02660 Iteration 1 RMS(Cart)= 0.01381844 RMS(Int)= 0.00012395 Iteration 2 RMS(Cart)= 0.00016953 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03101 -0.00001 0.00029 -0.00032 -0.00004 2.03097 R2 2.02870 -0.00010 0.00010 -0.00045 -0.00035 2.02835 R3 2.48587 0.00074 0.00062 0.00067 0.00129 2.48716 R4 2.03603 -0.00026 0.00052 -0.00123 -0.00071 2.03532 R5 2.84768 0.00094 -0.00099 0.00489 0.00390 2.85158 R6 2.05074 -0.00022 0.00050 -0.00126 -0.00076 2.04998 R7 2.05297 -0.00050 0.00038 -0.00166 -0.00128 2.05169 R8 2.93282 0.00060 -0.00088 0.00177 0.00089 2.93371 R9 2.05037 -0.00011 0.00051 -0.00100 -0.00049 2.04988 R10 2.05201 -0.00027 -0.00004 -0.00054 -0.00058 2.05144 R11 2.84967 0.00045 -0.00135 0.00386 0.00252 2.85219 R12 2.03553 -0.00009 0.00018 -0.00052 -0.00034 2.03520 R13 2.48625 0.00040 0.00042 0.00079 0.00121 2.48746 R14 2.02871 -0.00010 0.00008 -0.00039 -0.00031 2.02840 R15 2.03114 -0.00008 0.00037 -0.00060 -0.00023 2.03091 A1 2.02667 0.00041 -0.00240 0.00556 0.00316 2.02984 A2 2.12856 -0.00029 0.00172 -0.00369 -0.00197 2.12660 A3 2.12791 -0.00012 0.00069 -0.00186 -0.00116 2.12675 A4 2.08730 0.00025 0.00029 0.00056 0.00085 2.08815 A5 2.18268 -0.00078 0.00155 -0.00565 -0.00411 2.17857 A6 2.01315 0.00053 -0.00183 0.00499 0.00315 2.01630 A7 1.92157 0.00001 0.00107 -0.00252 -0.00145 1.92012 A8 1.91745 0.00012 -0.00119 0.00294 0.00176 1.91921 A9 1.94684 -0.00031 0.00187 -0.00437 -0.00250 1.94434 A10 1.87649 0.00011 -0.00222 0.00543 0.00321 1.87970 A11 1.91032 -0.00001 0.00030 -0.00200 -0.00170 1.90862 A12 1.88955 0.00009 -0.00002 0.00093 0.00091 1.89046 A13 1.90891 -0.00028 -0.00018 0.00045 0.00027 1.90918 A14 1.89245 -0.00026 0.00104 -0.00237 -0.00133 1.89113 A15 1.93952 0.00129 -0.00048 0.00424 0.00376 1.94328 A16 1.87830 0.00031 -0.00089 0.00233 0.00144 1.87974 A17 1.92081 -0.00039 0.00196 -0.00326 -0.00130 1.91951 A18 1.92258 -0.00070 -0.00147 -0.00142 -0.00290 1.91968 A19 2.01301 0.00044 -0.00097 0.00344 0.00251 2.01552 A20 2.18157 -0.00051 0.00012 -0.00276 -0.00261 2.17896 A21 2.08855 0.00007 0.00053 -0.00057 0.00000 2.08855 A22 2.12875 -0.00025 0.00107 -0.00272 -0.00168 2.12707 A23 2.12788 -0.00018 0.00134 -0.00270 -0.00140 2.12648 A24 2.02633 0.00046 -0.00235 0.00568 0.00330 2.02963 D1 3.13550 0.00023 0.00629 -0.00103 0.00526 3.14076 D2 -0.01794 0.00001 0.00734 -0.01089 -0.00355 -0.02149 D3 0.00418 -0.00016 0.00132 -0.00265 -0.00133 0.00285 D4 3.13393 -0.00038 0.00237 -0.01251 -0.01015 3.12378 D5 0.14319 -0.00011 -0.03138 0.01083 -0.02055 0.12264 D6 2.20658 0.00011 -0.03417 0.01775 -0.01642 2.19016 D7 -1.98121 0.00010 -0.03378 0.01806 -0.01573 -1.99693 D8 -3.00981 -0.00032 -0.03037 0.00132 -0.02905 -3.03885 D9 -0.94641 -0.00010 -0.03315 0.00823 -0.02492 -0.97133 D10 1.14899 -0.00011 -0.03277 0.00854 -0.02422 1.12476 D11 -1.01578 -0.00003 -0.00530 0.00770 0.00241 -1.01337 D12 1.02778 0.00003 -0.00587 0.00940 0.00353 1.03131 D13 -3.13994 -0.00019 -0.00732 0.00873 0.00141 -3.13854 D14 3.13651 0.00016 -0.00812 0.01517 0.00705 -3.13962 D15 -1.10311 0.00023 -0.00869 0.01687 0.00817 -1.09493 D16 1.01235 0.00000 -0.01014 0.01620 0.00605 1.01841 D17 1.09597 -0.00001 -0.00562 0.00926 0.00364 1.09960 D18 3.13954 0.00005 -0.00620 0.01096 0.00476 -3.13889 D19 -1.02819 -0.00018 -0.00765 0.01028 0.00263 -1.02556 D20 -1.12188 0.00045 -0.00513 0.01431 0.00920 -1.11269 D21 2.03105 -0.00036 -0.02421 0.00296 -0.02126 2.00978 D22 3.04410 0.00021 -0.00591 0.01313 0.00725 3.05135 D23 -0.08615 -0.00059 -0.02498 0.00178 -0.02321 -0.10936 D24 0.97581 0.00050 -0.00511 0.01315 0.00805 0.98386 D25 -2.15444 -0.00030 -0.02419 0.00180 -0.02241 -2.17685 D26 3.13030 0.00110 0.01870 0.00854 0.02722 -3.12567 D27 0.01203 -0.00014 0.00862 -0.00539 0.00321 0.01524 D28 0.00050 0.00027 -0.00119 -0.00328 -0.00444 -0.00395 D29 -3.11777 -0.00098 -0.01126 -0.01722 -0.02845 3.13697 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.043682 0.001800 NO RMS Displacement 0.013841 0.001200 NO Predicted change in Energy=-7.305569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025116 1.910537 0.451879 2 1 0 -3.118786 1.371822 -0.473372 3 1 0 -3.869585 2.505504 0.743392 4 6 0 -1.933757 1.847356 1.184811 5 1 0 -1.877838 2.402662 2.105971 6 6 0 -0.718485 1.017432 0.851056 7 1 0 -0.826449 0.581340 -0.136345 8 1 0 0.167296 1.645139 0.839598 9 6 0 -0.501506 -0.113568 1.892144 10 1 0 -0.395475 0.321826 2.880008 11 1 0 -1.385761 -0.743219 1.902129 12 6 0 0.716732 -0.940123 1.559384 13 1 0 0.667607 -1.485136 0.631787 14 6 0 1.802057 -1.012262 2.300685 15 1 0 2.648239 -1.605481 2.010479 16 1 0 1.890279 -0.479791 3.230037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074746 0.000000 3 H 1.073357 1.824678 0.000000 4 C 1.316148 2.092845 2.091755 0.000000 5 H 2.072306 3.042301 2.415420 1.077045 0.000000 6 C 2.505499 2.764263 3.486457 1.508991 2.199494 7 H 2.635699 2.448113 3.706349 2.138780 3.074185 8 H 3.226803 3.549216 4.128668 2.138805 2.521927 9 C 3.541182 3.827820 4.418498 2.529207 2.876008 10 H 3.915970 4.445680 4.626339 2.750862 2.669534 11 H 3.439931 3.622123 4.250442 2.743342 3.190651 12 C 4.832624 4.918169 5.794178 3.864639 4.266704 13 H 5.019877 4.870355 6.043491 4.263618 4.875190 14 C 5.938218 6.131390 6.853274 4.835173 5.024067 15 H 6.854091 6.949275 7.809464 5.796421 6.046461 16 H 6.131307 6.498803 6.947764 4.921566 4.875527 6 7 8 9 10 6 C 0.000000 7 H 1.084801 0.000000 8 H 1.085705 1.752617 0.000000 9 C 1.552452 2.168699 2.155968 0.000000 10 H 2.169066 3.058017 2.496225 1.084751 0.000000 11 H 2.156364 2.494526 3.040594 1.085573 1.752494 12 C 2.528557 2.751682 2.739262 1.509313 2.138590 13 H 2.869177 2.663185 3.176810 2.199210 3.074045 14 C 3.546014 3.922720 3.445141 2.506184 2.635252 15 H 4.422529 4.632979 4.253536 3.487219 3.706047 16 H 3.834955 4.454115 3.632932 2.764907 2.447403 11 12 13 14 15 11 H 0.000000 12 C 2.139327 0.000000 13 H 2.525971 1.076981 0.000000 14 C 3.223882 1.316306 2.072633 0.000000 15 H 4.126547 2.092105 2.416231 1.073383 0.000000 16 H 3.544739 2.092893 3.042458 1.074711 1.824556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.956475 -0.216967 0.150395 2 1 0 -2.975879 -1.291425 0.165892 3 1 0 -3.872253 0.279035 0.410064 4 6 0 -1.870995 0.453383 -0.173038 5 1 0 -1.891516 1.530223 -0.177694 6 6 0 -0.544754 -0.173247 -0.527259 7 1 0 -0.649954 -1.250695 -0.596781 8 1 0 -0.210295 0.188836 -1.494620 9 6 0 0.543414 0.170649 0.525229 10 1 0 0.647623 1.248021 0.596610 11 1 0 0.210844 -0.193583 1.492287 12 6 0 1.870339 -0.453241 0.167382 13 1 0 1.888622 -1.530029 0.158307 14 6 0 2.958421 0.219441 -0.142842 15 1 0 3.874903 -0.274446 -0.404163 16 1 0 2.978199 1.293952 -0.149101 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9215743 1.3630855 1.3458091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0711143122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_AimForCi_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001754 -0.000005 -0.000046 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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(RHF) = -231.692532775 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0018 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 0.000013811 0.000002557 -0.000120072 2 1 0.000016108 -0.000021495 0.000092869 3 1 0.000002276 0.000053472 -0.000030153 4 6 -0.000078295 -0.000205815 0.000143399 5 1 0.000069215 -0.000072377 -0.000056922 6 6 0.000242510 0.000239146 -0.000236569 7 1 -0.000098023 0.000110462 -0.000021434 8 1 -0.000086029 -0.000018398 -0.000026423 9 6 0.000133665 -0.000059398 0.000205524 10 1 0.000045596 -0.000072637 0.000048436 11 1 0.000028081 -0.000039437 -0.000030270 12 6 0.000002286 0.000095989 0.000067677 13 1 -0.000067314 -0.000135117 0.000105270 14 6 -0.000060610 0.000334269 -0.000186861 15 1 -0.000039674 -0.000039706 -0.000013062 16 1 -0.000123605 -0.000171515 0.000058590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334269 RMS 0.000115359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286126 RMS 0.000088217 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.80D-05 DEPred=-7.31D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 2.4000D+00 2.4705D-01 Trust test= 9.31D-01 RLast= 8.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00240 0.00244 0.01268 0.01724 Eigenvalues --- 0.02676 0.02692 0.02773 0.03863 0.03989 Eigenvalues --- 0.04311 0.05231 0.05382 0.08979 0.09145 Eigenvalues --- 0.12643 0.12757 0.14731 0.15987 0.16000 Eigenvalues --- 0.16003 0.16029 0.16078 0.20350 0.21361 Eigenvalues --- 0.22045 0.23275 0.27893 0.28565 0.29123 Eigenvalues --- 0.36824 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37245 0.37274 0.37419 Eigenvalues --- 0.53997 0.61834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.43847359D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91332 0.06392 0.00101 0.02174 Iteration 1 RMS(Cart)= 0.00517427 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 -0.00007 0.00002 -0.00020 -0.00018 2.03080 R2 2.02835 0.00002 0.00002 0.00001 0.00003 2.02838 R3 2.48716 0.00001 -0.00013 0.00029 0.00016 2.48732 R4 2.03532 -0.00008 0.00006 -0.00030 -0.00024 2.03508 R5 2.85158 -0.00015 -0.00004 -0.00012 -0.00016 2.85142 R6 2.04998 -0.00002 0.00008 -0.00016 -0.00009 2.04989 R7 2.05169 -0.00008 0.00011 -0.00039 -0.00028 2.05140 R8 2.93371 0.00022 -0.00019 0.00091 0.00072 2.93443 R9 2.04988 0.00002 0.00007 -0.00005 0.00002 2.04990 R10 2.05144 0.00000 0.00005 -0.00012 -0.00007 2.05136 R11 2.85219 -0.00029 -0.00005 -0.00069 -0.00074 2.85145 R12 2.03520 -0.00002 -0.00001 -0.00008 -0.00009 2.03511 R13 2.48746 -0.00027 -0.00011 -0.00023 -0.00034 2.48712 R14 2.02840 -0.00001 0.00002 -0.00005 -0.00004 2.02837 R15 2.03091 -0.00004 0.00004 -0.00016 -0.00012 2.03079 A1 2.02984 0.00002 -0.00022 0.00049 0.00027 2.03010 A2 2.12660 -0.00005 0.00016 -0.00055 -0.00039 2.12621 A3 2.12675 0.00003 0.00006 0.00007 0.00012 2.12687 A4 2.08815 0.00011 -0.00006 0.00069 0.00064 2.08878 A5 2.17857 -0.00005 0.00027 -0.00072 -0.00045 2.17812 A6 2.01630 -0.00006 -0.00020 0.00005 -0.00014 2.01616 A7 1.92012 -0.00005 -0.00004 -0.00115 -0.00118 1.91894 A8 1.91921 0.00007 -0.00021 0.00049 0.00027 1.91949 A9 1.94434 -0.00023 0.00049 -0.00152 -0.00104 1.94330 A10 1.87970 -0.00004 -0.00029 0.00060 0.00031 1.88001 A11 1.90862 0.00017 0.00008 0.00085 0.00093 1.90955 A12 1.89046 0.00008 -0.00006 0.00084 0.00078 1.89124 A13 1.90918 0.00006 -0.00003 0.00081 0.00077 1.90995 A14 1.89113 0.00001 0.00018 -0.00013 0.00006 1.89118 A15 1.94328 0.00003 -0.00033 0.00062 0.00029 1.94357 A16 1.87974 0.00001 -0.00009 0.00029 0.00020 1.87994 A17 1.91951 -0.00005 0.00006 -0.00042 -0.00036 1.91915 A18 1.91968 -0.00005 0.00022 -0.00117 -0.00095 1.91873 A19 2.01552 0.00007 -0.00002 0.00057 0.00055 2.01607 A20 2.17896 -0.00013 -0.00003 -0.00082 -0.00084 2.17812 A21 2.08855 0.00006 0.00006 0.00022 0.00029 2.08884 A22 2.12707 -0.00003 0.00014 -0.00039 -0.00025 2.12682 A23 2.12648 -0.00003 0.00008 -0.00034 -0.00026 2.12622 A24 2.02963 0.00006 -0.00024 0.00073 0.00050 2.03013 D1 3.14076 0.00003 -0.00011 0.00089 0.00078 3.14154 D2 -0.02149 0.00007 0.00130 0.00244 0.00374 -0.01775 D3 0.00285 0.00003 0.00024 -0.00019 0.00005 0.00290 D4 3.12378 0.00007 0.00166 0.00136 0.00302 3.12680 D5 0.12264 -0.00001 -0.00790 0.00135 -0.00655 0.11609 D6 2.19016 -0.00004 -0.00840 0.00168 -0.00672 2.18344 D7 -1.99693 -0.00004 -0.00830 0.00208 -0.00623 -2.00316 D8 -3.03885 0.00004 -0.00653 0.00285 -0.00368 -3.04254 D9 -0.97133 0.00001 -0.00704 0.00318 -0.00385 -0.97518 D10 1.12476 0.00001 -0.00694 0.00358 -0.00336 1.12140 D11 -1.01337 -0.00006 -0.00067 -0.00336 -0.00404 -1.01741 D12 1.03131 -0.00001 -0.00069 -0.00264 -0.00334 1.02798 D13 -3.13854 -0.00005 -0.00051 -0.00379 -0.00430 3.14035 D14 -3.13962 0.00004 -0.00101 -0.00149 -0.00250 3.14107 D15 -1.09493 0.00009 -0.00103 -0.00077 -0.00180 -1.09673 D16 1.01841 0.00005 -0.00084 -0.00192 -0.00276 1.01565 D17 1.09960 -0.00006 -0.00067 -0.00315 -0.00383 1.09578 D18 -3.13889 -0.00001 -0.00069 -0.00243 -0.00313 3.14117 D19 -1.02556 -0.00005 -0.00051 -0.00358 -0.00409 -1.02965 D20 -1.11269 -0.00002 -0.00653 -0.00127 -0.00780 -1.12049 D21 2.00978 0.00003 -0.00464 -0.00268 -0.00732 2.00246 D22 3.05135 -0.00008 -0.00631 -0.00241 -0.00873 3.04262 D23 -0.10936 -0.00003 -0.00442 -0.00383 -0.00825 -0.11761 D24 0.98386 -0.00003 -0.00637 -0.00180 -0.00817 0.97569 D25 -2.17685 0.00002 -0.00448 -0.00321 -0.00769 -2.18455 D26 -3.12567 -0.00006 -0.00155 0.00145 -0.00009 -3.12576 D27 0.01524 0.00016 0.00028 0.00492 0.00520 0.02044 D28 -0.00395 -0.00001 0.00042 -0.00001 0.00041 -0.00354 D29 3.13697 0.00021 0.00224 0.00345 0.00569 -3.14052 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.015656 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy=-2.960099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023340 1.911698 0.448931 2 1 0 -3.113062 1.375699 -0.478177 3 1 0 -3.868696 2.506378 0.738515 4 6 0 -1.935379 1.844947 1.186734 5 1 0 -1.882627 2.396618 2.110112 6 6 0 -0.718233 1.017813 0.853269 7 1 0 -0.825634 0.582986 -0.134701 8 1 0 0.166317 1.647014 0.842894 9 6 0 -0.501379 -0.113772 1.894314 10 1 0 -0.393399 0.320699 2.882383 11 1 0 -1.386119 -0.742668 1.904954 12 6 0 0.714722 -0.942217 1.560216 13 1 0 0.661011 -1.493420 0.636593 14 6 0 1.803372 -1.009213 2.296793 15 1 0 2.648240 -1.604120 2.006283 16 1 0 1.893659 -0.474402 3.224530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074651 0.000000 3 H 1.073372 1.824762 0.000000 4 C 1.316233 2.092620 2.091914 0.000000 5 H 2.072654 3.042282 2.416153 1.076917 0.000000 6 C 2.505203 2.763338 3.486317 1.508905 2.199220 7 H 2.633632 2.445137 3.704345 2.137819 3.073383 8 H 3.224776 3.545866 4.126831 2.138816 2.523078 9 C 3.542873 3.829898 4.420394 2.528558 2.873408 10 H 3.920403 4.450050 4.631528 2.752501 2.669015 11 H 3.441825 3.626172 4.252066 2.741036 3.184922 12 C 4.832484 4.917287 5.794456 3.864041 4.265727 13 H 5.020408 4.870132 6.043758 4.264809 4.875833 14 C 5.936621 6.128588 6.852734 4.832880 5.022064 15 H 6.852237 6.945823 7.808577 5.794591 6.045282 16 H 6.129789 6.496165 6.947665 4.918692 4.872886 6 7 8 9 10 6 C 0.000000 7 H 1.084755 0.000000 8 H 1.085556 1.752659 0.000000 9 C 1.552831 2.169680 2.156773 0.000000 10 H 2.169974 3.059152 2.496379 1.084760 0.000000 11 H 2.156711 2.496336 3.041153 1.085536 1.752600 12 C 2.528805 2.751669 2.742155 1.508922 2.137993 13 H 2.873248 2.667671 3.185845 2.199191 3.073496 14 C 3.542752 3.919047 3.442283 2.505131 2.633892 15 H 4.420081 4.629799 4.252444 3.486226 3.704598 16 H 3.830348 4.449388 3.627162 2.763284 2.445380 11 12 13 14 15 11 H 0.000000 12 C 2.138270 0.000000 13 H 2.522520 1.076935 0.000000 14 C 3.224506 1.316128 2.072610 0.000000 15 H 4.126550 2.091789 2.416068 1.073365 0.000000 16 H 3.545446 2.092531 3.042242 1.074649 1.824769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.956544 -0.219154 0.146728 2 1 0 -2.974856 -1.293611 0.155687 3 1 0 -3.873409 0.274582 0.406941 4 6 0 -1.870392 0.453872 -0.169149 5 1 0 -1.890778 1.530594 -0.166995 6 6 0 -0.544134 -0.170434 -0.527026 7 1 0 -0.649714 -1.247605 -0.599490 8 1 0 -0.211134 0.194622 -1.493606 9 6 0 0.544170 0.171689 0.526458 10 1 0 0.650430 1.248803 0.598837 11 1 0 0.210922 -0.192998 1.493069 12 6 0 1.870180 -0.453891 0.169817 13 1 0 1.889488 -1.530650 0.167848 14 6 0 2.956677 0.218001 -0.146854 15 1 0 3.873039 -0.276680 -0.407013 16 1 0 2.976270 1.292439 -0.155116 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9119723 1.3636750 1.3463884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0903824352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_AimForCi_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 -0.000022 -0.000004 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692534991 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0018 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 0.000065607 -0.000034351 0.000119343 2 1 0.000006831 0.000027453 -0.000013595 3 1 -0.000014527 -0.000012836 -0.000005024 4 6 -0.000046257 0.000086689 -0.000143439 5 1 0.000002813 -0.000005832 0.000013109 6 6 -0.000081307 -0.000025854 0.000044145 7 1 0.000031272 -0.000021349 0.000001874 8 1 0.000004628 -0.000010868 0.000020960 9 6 0.000039304 -0.000172044 0.000000527 10 1 -0.000014690 0.000041990 -0.000022567 11 1 -0.000071139 0.000049337 -0.000010055 12 6 0.000044607 0.000141562 -0.000024640 13 1 -0.000006047 0.000003461 0.000002335 14 6 -0.000016580 -0.000117040 0.000032607 15 1 0.000023683 0.000004951 0.000014899 16 1 0.000031800 0.000044730 -0.000030480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172044 RMS 0.000055247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105329 RMS 0.000029418 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.22D-06 DEPred=-2.96D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.4000D+00 8.2057D-02 Trust test= 7.49D-01 RLast= 2.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00232 0.00245 0.01305 0.01738 Eigenvalues --- 0.02677 0.02690 0.02951 0.03951 0.04270 Eigenvalues --- 0.04339 0.05237 0.05383 0.08968 0.09761 Eigenvalues --- 0.12671 0.12762 0.14959 0.15908 0.15991 Eigenvalues --- 0.16000 0.16016 0.16083 0.20712 0.21356 Eigenvalues --- 0.22117 0.23280 0.28038 0.28481 0.29067 Eigenvalues --- 0.36744 0.37194 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37297 0.37407 Eigenvalues --- 0.54658 0.61573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.61007111D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74106 0.23933 0.01887 -0.00604 0.00677 Iteration 1 RMS(Cart)= 0.00097580 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00005 -0.00005 -0.00001 2.03079 R2 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R3 2.48732 -0.00011 -0.00008 -0.00007 -0.00016 2.48716 R4 2.03508 0.00001 0.00007 -0.00005 0.00002 2.03510 R5 2.85142 0.00002 0.00007 -0.00011 -0.00004 2.85138 R6 2.04989 0.00000 0.00003 -0.00001 0.00002 2.04991 R7 2.05140 0.00000 0.00009 -0.00009 0.00000 2.05140 R8 2.93443 -0.00002 -0.00022 0.00021 -0.00001 2.93441 R9 2.04990 -0.00001 0.00000 0.00000 0.00001 2.04991 R10 2.05136 0.00003 0.00003 0.00004 0.00007 2.05143 R11 2.85145 0.00002 0.00022 -0.00025 -0.00004 2.85141 R12 2.03511 0.00000 0.00002 -0.00002 0.00000 2.03511 R13 2.48712 0.00005 0.00005 -0.00003 0.00002 2.48715 R14 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 R15 2.03079 0.00000 0.00003 -0.00004 0.00000 2.03079 A1 2.03010 -0.00001 -0.00007 -0.00005 -0.00012 2.02998 A2 2.12621 0.00000 0.00010 -0.00009 0.00001 2.12622 A3 2.12687 0.00002 -0.00003 0.00014 0.00011 2.12697 A4 2.08878 -0.00001 -0.00018 0.00016 -0.00002 2.08876 A5 2.17812 0.00004 0.00014 0.00004 0.00019 2.17830 A6 2.01616 -0.00003 0.00003 -0.00022 -0.00018 2.01598 A7 1.91894 0.00002 0.00027 0.00004 0.00031 1.91925 A8 1.91949 -0.00002 -0.00010 -0.00003 -0.00014 1.91935 A9 1.94330 0.00005 0.00036 -0.00022 0.00014 1.94344 A10 1.88001 0.00001 -0.00010 0.00005 -0.00005 1.87996 A11 1.90955 -0.00003 -0.00023 0.00021 -0.00002 1.90953 A12 1.89124 -0.00003 -0.00022 -0.00004 -0.00025 1.89099 A13 1.90995 -0.00003 -0.00021 -0.00019 -0.00040 1.90955 A14 1.89118 -0.00004 0.00001 -0.00022 -0.00021 1.89097 A15 1.94357 -0.00003 -0.00014 0.00003 -0.00011 1.94346 A16 1.87994 0.00000 -0.00005 0.00007 0.00002 1.87996 A17 1.91915 0.00002 0.00007 0.00003 0.00009 1.91925 A18 1.91873 0.00007 0.00032 0.00028 0.00060 1.91933 A19 2.01607 -0.00004 -0.00012 -0.00005 -0.00016 2.01591 A20 2.17812 0.00006 0.00019 0.00003 0.00023 2.17835 A21 2.08884 -0.00002 -0.00007 0.00002 -0.00005 2.08879 A22 2.12682 0.00003 0.00007 0.00007 0.00015 2.12697 A23 2.12622 0.00000 0.00006 -0.00005 0.00000 2.12623 A24 2.03013 -0.00002 -0.00013 -0.00002 -0.00015 2.02998 D1 3.14154 -0.00001 -0.00032 0.00042 0.00009 -3.14156 D2 -0.01775 -0.00004 -0.00075 -0.00056 -0.00131 -0.01906 D3 0.00290 0.00000 0.00002 0.00042 0.00045 0.00335 D4 3.12680 -0.00002 -0.00040 -0.00055 -0.00095 3.12585 D5 0.11609 0.00001 -0.00009 0.00166 0.00157 0.11766 D6 2.18344 0.00002 -0.00011 0.00173 0.00161 2.18506 D7 -2.00316 0.00001 -0.00022 0.00151 0.00129 -2.00186 D8 -3.04254 -0.00001 -0.00050 0.00073 0.00022 -3.04231 D9 -0.97518 0.00000 -0.00053 0.00079 0.00027 -0.97492 D10 1.12140 -0.00002 -0.00063 0.00058 -0.00005 1.12135 D11 -1.01741 0.00003 0.00097 -0.00003 0.00094 -1.01648 D12 1.02798 -0.00001 0.00080 -0.00018 0.00062 1.02860 D13 3.14035 0.00004 0.00111 0.00005 0.00116 3.14151 D14 3.14107 -0.00001 0.00055 -0.00008 0.00047 3.14154 D15 -1.09673 -0.00004 0.00038 -0.00023 0.00015 -1.09657 D16 1.01565 0.00000 0.00070 0.00000 0.00070 1.01634 D17 1.09578 0.00002 0.00092 -0.00024 0.00069 1.09646 D18 3.14117 -0.00002 0.00075 -0.00038 0.00037 3.14154 D19 -1.02965 0.00003 0.00107 -0.00016 0.00091 -1.02873 D20 -1.12049 -0.00002 0.00029 -0.00216 -0.00187 -1.12236 D21 2.00246 0.00000 0.00091 -0.00194 -0.00103 2.00143 D22 3.04262 0.00002 0.00059 -0.00195 -0.00136 3.04127 D23 -0.11761 0.00004 0.00122 -0.00173 -0.00052 -0.11813 D24 0.97569 -0.00004 0.00042 -0.00223 -0.00181 0.97388 D25 -2.18455 -0.00002 0.00104 -0.00201 -0.00097 -2.18551 D26 -3.12576 0.00000 -0.00063 0.00039 -0.00025 -3.12601 D27 0.02044 -0.00006 -0.00141 -0.00027 -0.00168 0.01876 D28 -0.00354 0.00001 0.00001 0.00061 0.00063 -0.00291 D29 -3.14052 -0.00005 -0.00077 -0.00004 -0.00081 -3.14133 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003712 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.127881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023223 1.911896 0.449475 2 1 0 -3.113374 1.376167 -0.477743 3 1 0 -3.868527 2.506428 0.739537 4 6 0 -1.934833 1.845278 1.186509 5 1 0 -1.881723 2.396621 2.110074 6 6 0 -0.718148 1.017501 0.853053 7 1 0 -0.825242 0.583015 -0.135113 8 1 0 0.166742 1.646235 0.843284 9 6 0 -0.501941 -0.114488 1.893784 10 1 0 -0.394788 0.319982 2.881947 11 1 0 -1.386874 -0.743186 1.903579 12 6 0 0.714691 -0.942358 1.560284 13 1 0 0.661048 -1.494460 0.637195 14 6 0 1.803311 -1.008706 2.296987 15 1 0 2.648470 -1.603449 2.006935 16 1 0 1.893863 -0.472437 3.223855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073379 1.824696 0.000000 4 C 1.316150 2.092548 2.091907 0.000000 5 H 2.072576 3.042217 2.416158 1.076928 0.000000 6 C 2.505233 2.763470 3.486356 1.508884 2.199087 7 H 2.634158 2.445819 3.704876 2.138032 3.073464 8 H 3.225142 3.546436 4.127237 2.138700 2.522706 9 C 3.542475 3.829592 4.419886 2.528655 2.873369 10 H 3.919156 4.449016 4.630046 2.751867 2.668182 11 H 3.441151 3.625349 4.251305 2.741276 3.185264 12 C 4.832460 4.917640 5.794276 3.864013 4.265257 13 H 5.021191 4.871329 6.044388 4.265465 4.876020 14 C 5.936216 6.128665 6.852122 4.832402 5.021023 15 H 6.852112 6.946263 7.808242 5.794263 6.044324 16 H 6.128619 6.495505 6.946266 4.917468 4.871043 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.085556 1.752635 0.000000 9 C 1.552825 2.169668 2.156579 0.000000 10 H 2.169678 3.058942 2.496079 1.084763 0.000000 11 H 2.156575 2.496098 3.040934 1.085571 1.752645 12 C 2.528685 2.751823 2.741377 1.508901 2.138045 13 H 2.873799 2.668600 3.186029 2.199064 3.073418 14 C 3.542346 3.918926 3.440978 2.505272 2.634242 15 H 4.419834 4.629868 4.251295 3.486387 3.704949 16 H 3.829258 4.448616 3.624754 2.763529 2.445967 11 12 13 14 15 11 H 0.000000 12 C 2.138713 0.000000 13 H 2.522325 1.076935 0.000000 14 C 3.225298 1.316141 2.072591 0.000000 15 H 4.127315 2.091899 2.416177 1.073379 0.000000 16 H 3.546782 2.092544 3.042232 1.074648 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.956420 -0.218920 0.146400 2 1 0 -2.975201 -1.293378 0.153687 3 1 0 -3.873055 0.274700 0.407667 4 6 0 -1.870243 0.454090 -0.169082 5 1 0 -1.890163 1.530826 -0.165136 6 6 0 -0.543951 -0.169933 -0.527238 7 1 0 -0.649490 -1.246967 -0.601920 8 1 0 -0.210272 0.196991 -1.492876 9 6 0 0.543971 0.170040 0.527328 10 1 0 0.649563 1.247068 0.601982 11 1 0 0.210244 -0.196845 1.492981 12 6 0 1.870261 -0.454070 0.169247 13 1 0 1.890321 -1.530814 0.166334 14 6 0 2.956376 0.218806 -0.146697 15 1 0 3.873020 -0.274922 -0.407732 16 1 0 2.975072 1.293261 -0.154737 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070920 1.3638037 1.3465686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939565893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_AimForCi_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000791 0.000016 -0.000014 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535280 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0018 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 -0.000003427 0.000005546 0.000010515 2 1 0.000001774 0.000003230 -0.000007664 3 1 0.000000793 -0.000000958 -0.000001909 4 6 -0.000022940 -0.000031293 0.000009934 5 1 0.000009221 0.000016432 -0.000003657 6 6 -0.000002365 0.000036490 -0.000029305 7 1 0.000007119 -0.000005337 0.000005355 8 1 0.000009463 -0.000006907 0.000003783 9 6 0.000008319 -0.000036163 0.000025426 10 1 -0.000006543 0.000010189 -0.000004330 11 1 0.000002005 0.000010315 -0.000001804 12 6 -0.000023440 -0.000014541 0.000000412 13 1 0.000007197 0.000004767 -0.000003811 14 6 0.000017652 0.000013836 -0.000013865 15 1 -0.000002383 -0.000002064 0.000003682 16 1 -0.000002444 -0.000003542 0.000007238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036490 RMS 0.000013386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021267 RMS 0.000006025 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.89D-07 DEPred=-3.13D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 5.51D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00223 0.00245 0.01432 0.01897 Eigenvalues --- 0.02658 0.02678 0.02994 0.03955 0.04282 Eigenvalues --- 0.04456 0.05222 0.05385 0.08884 0.09063 Eigenvalues --- 0.12703 0.12743 0.14875 0.15871 0.15990 Eigenvalues --- 0.16001 0.16036 0.16081 0.20508 0.21320 Eigenvalues --- 0.22204 0.23358 0.28007 0.28482 0.29079 Eigenvalues --- 0.36758 0.37218 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37256 0.37331 0.37494 Eigenvalues --- 0.54478 0.61747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.34989572D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85247 0.10476 0.03935 0.00420 -0.00078 Iteration 1 RMS(Cart)= 0.00034821 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R4 2.03510 0.00001 0.00001 0.00000 0.00001 2.03511 R5 2.85138 0.00001 0.00000 0.00002 0.00002 2.85140 R6 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R7 2.05140 0.00000 0.00002 -0.00001 0.00001 2.05141 R8 2.93441 0.00002 -0.00003 0.00010 0.00007 2.93449 R9 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R10 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R11 2.85141 0.00000 0.00003 -0.00004 -0.00001 2.85140 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48715 0.00001 0.00001 0.00001 0.00001 2.48716 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 A1 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 A2 2.12622 0.00000 0.00002 -0.00003 -0.00001 2.12622 A3 2.12697 0.00000 -0.00002 0.00004 0.00002 2.12699 A4 2.08876 0.00000 -0.00003 0.00002 0.00000 2.08876 A5 2.17830 0.00001 0.00000 0.00005 0.00005 2.17835 A6 2.01598 -0.00001 0.00003 -0.00007 -0.00004 2.01594 A7 1.91925 0.00001 0.00001 0.00009 0.00009 1.91934 A8 1.91935 0.00001 0.00001 0.00007 0.00008 1.91943 A9 1.94344 -0.00001 0.00003 -0.00007 -0.00005 1.94340 A10 1.87996 0.00000 -0.00001 0.00002 0.00001 1.87997 A11 1.90953 0.00000 -0.00003 -0.00003 -0.00006 1.90947 A12 1.89099 0.00000 0.00000 -0.00008 -0.00007 1.89092 A13 1.90955 -0.00001 0.00003 -0.00013 -0.00010 1.90945 A14 1.89097 0.00000 0.00003 -0.00009 -0.00006 1.89091 A15 1.94346 -0.00001 -0.00001 -0.00004 -0.00005 1.94341 A16 1.87996 0.00000 -0.00001 0.00003 0.00002 1.87998 A17 1.91925 0.00001 0.00000 0.00008 0.00009 1.91933 A18 1.91933 0.00001 -0.00003 0.00014 0.00011 1.91944 A19 2.01591 0.00000 -0.00001 0.00002 0.00001 2.01592 A20 2.17835 0.00000 0.00001 0.00000 0.00002 2.17837 A21 2.08879 0.00000 -0.00001 -0.00002 -0.00003 2.08876 A22 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A23 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A24 2.02998 0.00000 0.00000 0.00000 -0.00001 2.02997 D1 -3.14156 -0.00001 -0.00008 -0.00043 -0.00051 3.14112 D2 -0.01906 0.00000 0.00003 -0.00006 -0.00003 -0.01909 D3 0.00335 0.00000 -0.00007 -0.00020 -0.00027 0.00308 D4 3.12585 0.00001 0.00004 0.00017 0.00021 3.12606 D5 0.11766 -0.00001 0.00022 0.00027 0.00049 0.11815 D6 2.18506 0.00000 0.00021 0.00039 0.00060 2.18566 D7 -2.00186 0.00000 0.00024 0.00029 0.00053 -2.00133 D8 -3.04231 0.00000 0.00032 0.00063 0.00095 -3.04136 D9 -0.97492 0.00001 0.00032 0.00075 0.00107 -0.97385 D10 1.12135 0.00001 0.00034 0.00066 0.00099 1.12234 D11 -1.01648 0.00000 0.00004 0.00011 0.00015 -1.01632 D12 1.02860 0.00000 0.00005 0.00003 0.00008 1.02868 D13 3.14151 0.00000 0.00003 0.00012 0.00015 -3.14152 D14 3.14154 0.00000 0.00003 0.00007 0.00011 -3.14154 D15 -1.09657 0.00000 0.00005 -0.00001 0.00004 -1.09654 D16 1.01634 0.00000 0.00002 0.00008 0.00010 1.01644 D17 1.09646 0.00001 0.00006 0.00011 0.00017 1.09663 D18 3.14154 0.00000 0.00008 0.00002 0.00010 -3.14155 D19 -1.02873 0.00000 0.00005 0.00012 0.00017 -1.02857 D20 -1.12236 0.00000 0.00061 -0.00040 0.00021 -1.12215 D21 2.00143 0.00000 0.00061 -0.00076 -0.00015 2.00128 D22 3.04127 0.00001 0.00058 -0.00027 0.00031 3.04158 D23 -0.11813 0.00000 0.00059 -0.00063 -0.00004 -0.11817 D24 0.97388 0.00000 0.00062 -0.00045 0.00017 0.97405 D25 -2.18551 -0.00001 0.00062 -0.00081 -0.00018 -2.18570 D26 -3.12601 0.00000 -0.00010 0.00017 0.00007 -3.12594 D27 0.01876 0.00001 -0.00001 0.00029 0.00028 0.01904 D28 -0.00291 -0.00001 -0.00009 -0.00021 -0.00030 -0.00321 D29 -3.14133 0.00000 0.00000 -0.00009 -0.00009 -3.14142 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.283093D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8236 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8667 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6772 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8076 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5069 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9647 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9708 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.351 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7137 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4082 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3458 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4092 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3447 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.352 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7138 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9647 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9698 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5031 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8103 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6789 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8666 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8239 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3092 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0021 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0918 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1918 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.0979 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7415 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.1945 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6983 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.3116 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8587 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2486 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.9343 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0045 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0032 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8291 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.232 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8227 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0032 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.942 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.3066 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6734 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.2517 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7683 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7993 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2207 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.1072 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0747 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1668 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023223 1.911896 0.449475 2 1 0 -3.113374 1.376167 -0.477743 3 1 0 -3.868527 2.506428 0.739537 4 6 0 -1.934833 1.845278 1.186509 5 1 0 -1.881723 2.396621 2.110074 6 6 0 -0.718148 1.017501 0.853053 7 1 0 -0.825242 0.583015 -0.135113 8 1 0 0.166742 1.646235 0.843284 9 6 0 -0.501941 -0.114488 1.893784 10 1 0 -0.394788 0.319982 2.881947 11 1 0 -1.386874 -0.743186 1.903579 12 6 0 0.714691 -0.942358 1.560284 13 1 0 0.661048 -1.494460 0.637195 14 6 0 1.803311 -1.008706 2.296987 15 1 0 2.648470 -1.603449 2.006935 16 1 0 1.893863 -0.472437 3.223855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073379 1.824696 0.000000 4 C 1.316150 2.092548 2.091907 0.000000 5 H 2.072576 3.042217 2.416158 1.076928 0.000000 6 C 2.505233 2.763470 3.486356 1.508884 2.199087 7 H 2.634158 2.445819 3.704876 2.138032 3.073464 8 H 3.225142 3.546436 4.127237 2.138700 2.522706 9 C 3.542475 3.829592 4.419886 2.528655 2.873369 10 H 3.919156 4.449016 4.630046 2.751867 2.668182 11 H 3.441151 3.625349 4.251305 2.741276 3.185264 12 C 4.832460 4.917640 5.794276 3.864013 4.265257 13 H 5.021191 4.871329 6.044388 4.265465 4.876020 14 C 5.936216 6.128665 6.852122 4.832402 5.021023 15 H 6.852112 6.946263 7.808242 5.794263 6.044324 16 H 6.128619 6.495505 6.946266 4.917468 4.871043 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.085556 1.752635 0.000000 9 C 1.552825 2.169668 2.156579 0.000000 10 H 2.169678 3.058942 2.496079 1.084763 0.000000 11 H 2.156575 2.496098 3.040934 1.085571 1.752645 12 C 2.528685 2.751823 2.741377 1.508901 2.138045 13 H 2.873799 2.668600 3.186029 2.199064 3.073418 14 C 3.542346 3.918926 3.440978 2.505272 2.634242 15 H 4.419834 4.629868 4.251295 3.486387 3.704949 16 H 3.829258 4.448616 3.624754 2.763529 2.445967 11 12 13 14 15 11 H 0.000000 12 C 2.138713 0.000000 13 H 2.522325 1.076935 0.000000 14 C 3.225298 1.316141 2.072591 0.000000 15 H 4.127315 2.091899 2.416177 1.073379 0.000000 16 H 3.546782 2.092544 3.042232 1.074648 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.956420 -0.218920 0.146400 2 1 0 -2.975201 -1.293378 0.153687 3 1 0 -3.873055 0.274700 0.407667 4 6 0 -1.870243 0.454090 -0.169082 5 1 0 -1.890163 1.530826 -0.165136 6 6 0 -0.543951 -0.169933 -0.527238 7 1 0 -0.649490 -1.246967 -0.601920 8 1 0 -0.210272 0.196991 -1.492876 9 6 0 0.543971 0.170040 0.527328 10 1 0 0.649563 1.247068 0.601982 11 1 0 0.210244 -0.196845 1.492981 12 6 0 1.870261 -0.454070 0.169247 13 1 0 1.890321 -1.530814 0.166334 14 6 0 2.956376 0.218806 -0.146697 15 1 0 3.873020 -0.274922 -0.407732 16 1 0 2.975072 1.293261 -0.154737 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070920 1.3638037 1.3465686 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98570 2.16359 2.22780 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195546 0.399802 0.396009 0.544583 -0.040982 -0.080092 2 H 0.399802 0.469529 -0.021668 -0.054803 0.002310 -0.001950 3 H 0.396009 -0.021668 0.466154 -0.051142 -0.002115 0.002628 4 C 0.544583 -0.054803 -0.051142 5.268836 0.398237 0.273827 5 H -0.040982 0.002310 -0.002115 0.398237 0.459310 -0.040150 6 C -0.080092 -0.001950 0.002628 0.273827 -0.040150 5.462934 7 H 0.001785 0.002263 0.000055 -0.049640 0.002211 0.391656 8 H 0.000948 0.000058 -0.000059 -0.045523 -0.000551 0.382651 9 C 0.000763 0.000056 -0.000070 -0.082159 -0.000139 0.234589 10 H 0.000182 0.000003 0.000000 -0.000107 0.001405 -0.043497 11 H 0.000916 0.000061 -0.000010 0.000961 0.000209 -0.049127 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082155 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001785 0.000948 0.000763 0.000182 0.000916 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000061 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049640 -0.045523 -0.082159 -0.000107 0.000961 0.004458 5 H 0.002211 -0.000551 -0.000139 0.001405 0.000209 -0.000032 6 C 0.391656 0.382651 0.234589 -0.043497 -0.049127 -0.082155 7 H 0.499277 -0.022577 -0.043497 0.002813 -0.001045 -0.000106 8 H -0.022577 0.500991 -0.049124 -0.001046 0.003367 0.000959 9 C -0.043497 -0.049124 5.462937 0.391655 0.382655 0.273838 10 H 0.002813 -0.001046 0.391655 0.499279 -0.022577 -0.049638 11 H -0.001045 0.003367 0.382655 -0.022577 0.500992 -0.045516 12 C -0.000106 0.000959 0.273838 -0.049638 -0.045516 5.268814 13 H 0.001403 0.000209 -0.040154 0.002211 -0.000553 0.398238 14 C 0.000182 0.000917 -0.080086 0.001785 0.000950 0.544580 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 16 H 0.000003 0.000062 -0.001950 0.002263 0.000058 -0.054804 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 -0.000070 0.000056 7 H 0.001403 0.000182 0.000000 0.000003 8 H 0.000209 0.000917 -0.000010 0.000062 9 C -0.040154 -0.080086 0.002628 -0.001950 10 H 0.002211 0.001785 0.000055 0.002263 11 H -0.000553 0.000950 -0.000059 0.000058 12 C 0.398238 0.544580 -0.051141 -0.054804 13 H 0.459311 -0.040981 -0.002116 0.002310 14 C -0.040981 5.195543 0.396010 0.399802 15 H -0.002116 0.396010 0.466150 -0.021668 16 H 0.002310 0.399802 -0.021668 0.469528 Mulliken charges: 1 1 C -0.419409 2 H 0.204341 3 H 0.210217 4 C -0.207443 5 H 0.220286 6 C -0.451926 7 H 0.215216 8 H 0.228727 9 C -0.451943 10 H 0.215214 11 H 0.228718 12 C -0.207438 13 H 0.220289 14 C -0.419411 15 H 0.210221 16 H 0.204342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004851 4 C 0.012843 6 C -0.007984 9 C -0.008011 12 C 0.012851 14 C -0.004848 Electronic spatial extent (au): = 910.2979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1949 ZZ= -42.0925 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8675 ZZ= -3.0301 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0002 ZZZ= 0.0008 XYY= 0.0003 XXY= -0.0031 XXZ= -0.0005 XZZ= 0.0009 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1946 YYYY= -93.2279 ZZZZ= -87.8068 XXXY= -3.9095 XXXZ= -36.2297 YYYX= 1.7146 YYYZ= -0.1313 ZZZX= -1.0233 ZZZY= -1.3286 XXYY= -183.2123 XXZZ= -217.9018 YYZZ= -33.4075 XXYZ= 1.2264 YYXZ= -0.6208 ZZXY= 0.2034 N-N= 2.130939565893D+02 E-N=-9.643628982147D+02 KE= 2.312829489609D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|JRH111|21-Oct-2013 |0||# opt hf/3-21g geom=connectivity||JH_hexadiene_AimForCi_opt_HF321G ||0,1|C,-3.0232232694,1.9118963169,0.4494745872|H,-3.1133736833,1.3761 666654,-0.4777426843|H,-3.868527007,2.5064281927,0.7395368138|C,-1.934 8330257,1.8452775241,1.1865088347|H,-1.881723294,2.3966213964,2.110073 9543|C,-0.7181477456,1.0175006501,0.8530529537|H,-0.8252424781,0.58301 53788,-0.1351129588|H,0.1667417372,1.6462352498,0.8432837727|C,-0.5019 407938,-0.1144877492,1.8937842044|H,-0.3947877744,0.3199822179,2.88194 65933|H,-1.386873508,-0.7431860111,1.903579313|C,0.7146908196,-0.94235 75084,1.5602843848|H,0.6610479041,-1.4944601974,0.6371952498|C,1.80331 09734,-1.0087064491,2.2969873879|H,2.6484697836,-1.6034490011,2.006935 1795|H,1.8938629912,-0.4724373558,3.223855294||Version=EM64W-G09RevD.0 1|State=1-A|HF=-231.6925353|RMSD=3.879e-009|RMSF=1.339e-005|Dipole=-0. 0000357,-0.0001169,0.0000603|Quadrupole=0.4044277,-1.1756777,0.77125,- 0.6308626,0.6556558,2.1014517|PG=C01 [X(C6H10)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:31:28 2013.