Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4348. 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 01-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2T.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.47812 -0.91202 4.38453 C 0.59998 -0.13092 3.70976 H 2.49098 -0.59144 4.51198 H 1.1586 -1.84931 4.78985 H -0.41288 -0.4515 3.58231 C 1.05985 1.21809 3.12641 H 0.91261 1.98964 3.85299 H 2.09754 1.16136 2.87168 C 0.23814 1.53828 1.86392 H 0.38537 0.76673 1.13734 H -0.79955 1.59501 2.11865 C 0.69801 2.88729 1.28057 H 1.48617 2.91667 0.5575 C 0.10445 4.0372 1.68303 H -0.68371 4.00782 2.4061 H 0.42397 4.9745 1.27771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 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(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 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(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0002 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 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) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 1.478122 -0.912017 4.384529 2 6 0 0.599978 -0.130918 3.709759 3 1 0 2.490982 -0.591437 4.511980 4 1 0 1.158601 -1.849314 4.789845 5 1 0 -0.412882 -0.451496 3.582309 6 6 0 1.059850 1.218089 3.126407 7 1 0 0.912613 1.989643 3.852992 8 1 0 2.097539 1.161359 2.871684 9 6 0 0.238135 1.538284 1.863925 10 1 0 0.385371 0.766730 1.137340 11 1 0 -0.799554 1.595014 2.118647 12 6 0 0.698006 2.887290 1.280573 13 1 0 1.486168 2.916675 0.557498 14 6 0 0.104453 4.037199 1.683027 15 1 0 -0.683708 4.007815 2.406103 16 1 0 0.423975 4.974496 1.277712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 H 3.003658 2.148263 3.096367 3.959267 2.790944 8 H 2.640315 2.148263 2.432625 3.691218 3.067328 9 C 3.727598 2.514809 4.077159 4.569911 2.708485 10 H 3.815302 2.732978 4.203143 4.558768 2.845902 11 H 4.075197 2.732978 4.619117 4.778395 2.545589 12 C 4.967682 3.875582 5.075264 5.912915 4.204707 13 H 5.413420 4.473243 5.380932 6.382375 4.909221 14 C 5.803432 4.661157 5.926447 6.739034 4.901356 15 H 5.726467 4.525094 5.972143 6.586523 4.619769 16 H 6.739034 5.657833 6.761111 7.709678 5.954233 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 3.471114 2.968226 2.272510 2.483995 14 C 3.308098 3.091012 3.695370 2.509019 3.327561 15 H 3.367700 2.952075 4.006796 2.691159 3.641062 16 H 4.234690 3.972427 4.458877 3.490808 4.210285 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432625 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 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 0.051377 2 6 0 1.831928 0.305195 -0.301562 3 1 0 2.973384 -1.249932 0.541166 4 1 0 3.928254 0.175424 -0.159751 5 1 0 1.851154 1.256317 -0.791353 6 6 0 0.485301 -0.377345 0.002304 7 1 0 0.205435 -0.997555 -0.823477 8 1 0 0.580352 -0.977528 0.883011 9 6 0 -0.595332 0.696570 0.227116 10 1 0 -0.315466 1.316780 1.052897 11 1 0 -0.690383 1.296753 -0.653591 12 6 0 -1.941959 0.014031 0.530982 13 1 0 -2.210951 -0.212464 1.541548 14 6 0 -2.786302 -0.299739 -0.481540 15 1 0 -2.517309 -0.073246 -1.492106 16 1 0 -3.721945 -0.773972 -0.270412 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926526 1.3899083 1.3739649 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 212.4955656229 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681601352 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 0.538988 0.400188 0.393677 -0.038923 -0.083816 2 C 0.538988 5.294983 -0.054006 -0.051103 0.398083 0.266615 3 H 0.400188 -0.054006 0.462935 -0.018990 0.001982 -0.001556 4 H 0.393677 -0.051103 -0.018990 0.465684 -0.001283 0.002619 5 H -0.038923 0.398083 0.001982 -0.001283 0.447490 -0.032788 6 C -0.083816 0.266615 -0.001556 0.002619 -0.032788 5.458861 7 H -0.001346 -0.045806 0.000264 -0.000057 0.001113 0.382899 8 H -0.000142 -0.045283 0.001599 0.000062 0.001743 0.391464 9 C 0.002987 -0.080226 0.000019 -0.000073 -0.002126 0.232312 10 H 0.000128 0.000229 0.000008 -0.000003 0.000606 -0.046211 11 H 0.000065 -0.000942 0.000002 0.000001 0.001777 -0.046473 12 C -0.000085 0.005113 0.000000 0.000000 0.000009 -0.089882 13 H 0.000001 -0.000031 0.000000 0.000000 0.000000 0.000992 14 C -0.000001 -0.000038 0.000000 0.000000 0.000001 0.000159 15 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000293 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000054 7 8 9 10 11 12 1 C -0.001346 -0.000142 0.002987 0.000128 0.000065 -0.000085 2 C -0.045806 -0.045283 -0.080226 0.000229 -0.000942 0.005113 3 H 0.000264 0.001599 0.000019 0.000008 0.000002 0.000000 4 H -0.000057 0.000062 -0.000073 -0.000003 0.000001 0.000000 5 H 0.001113 0.001743 -0.002126 0.000606 0.001777 0.000009 6 C 0.382899 0.391464 0.232312 -0.046211 -0.046473 -0.089882 7 H 0.488902 -0.021253 -0.046427 0.003235 -0.001330 -0.000689 8 H -0.021253 0.486066 -0.043749 -0.001125 0.002982 0.000062 9 C -0.046427 -0.043749 5.457481 0.385378 0.394312 0.283644 10 H 0.003235 -0.001125 0.385378 0.494166 -0.022510 -0.041394 11 H -0.001330 0.002982 0.394312 -0.022510 0.488976 -0.044267 12 C -0.000689 0.000062 0.283644 -0.041394 -0.044267 5.292465 13 H 0.000082 0.000362 -0.030773 -0.001198 0.001584 0.399640 14 C 0.002413 0.000377 -0.091347 0.002590 -0.000161 0.527232 15 H 0.000372 0.000004 -0.002014 0.000059 0.001508 -0.054272 16 H -0.000016 -0.000002 0.002514 -0.000052 0.000047 -0.050282 13 14 15 16 1 C 0.000001 -0.000001 0.000000 0.000000 2 C -0.000031 -0.000038 -0.000006 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.000992 0.000159 0.000293 -0.000054 7 H 0.000082 0.002413 0.000372 -0.000016 8 H 0.000362 0.000377 0.000004 -0.000002 9 C -0.030773 -0.091347 -0.002014 0.002514 10 H -0.001198 0.002590 0.000059 -0.000052 11 H 0.001584 -0.000161 0.001508 0.000047 12 C 0.399640 0.527232 -0.054272 -0.050282 13 H 0.443607 -0.039408 0.001969 -0.001317 14 C -0.039408 5.223704 0.400369 0.394095 15 H 0.001969 0.400369 0.463758 -0.018896 16 H -0.001317 0.394095 -0.018896 0.462690 Mulliken charges: 1 1 C -0.425765 2 C -0.226569 3 H 0.207555 4 H 0.209467 5 H 0.222316 6 C -0.435433 7 H 0.237643 8 H 0.226832 9 C -0.461912 10 H 0.226094 11 H 0.224433 12 C -0.227294 13 H 0.224491 14 C -0.419985 15 H 0.206854 16 H 0.211272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008744 2 C -0.004253 6 C 0.029042 9 C -0.011384 12 C -0.002802 14 C -0.001858 Electronic spatial extent (au): = 899.7432 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= 1.2828 XZ= -0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= 1.2828 XZ= -0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4825 YYY= 1.0030 ZZZ= 1.1037 XYY= 4.5927 XXY= -5.3384 XXZ= 0.5250 XZZ= -6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= -2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5188 YYYY= -108.0944 ZZZZ= -91.5539 XXXY= 30.3533 XXXZ= -1.3431 YYYX= -1.2835 YYYZ= -3.6812 ZZZX= 0.4551 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1401 YYXZ= 0.4805 ZZXY= 0.9308 N-N= 2.124955656229D+02 E-N=-9.630751050403D+02 KE= 2.311250022755D+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 -0.040787762 0.024893034 -0.026156382 2 6 0.052974708 -0.015941279 0.025231552 3 1 0.003106451 -0.003612700 0.002164987 4 1 0.004206885 -0.002547282 0.003201383 5 1 -0.003824781 0.002784392 -0.001398128 6 6 -0.023562649 -0.025104439 -0.002728092 7 1 -0.000814272 0.008686583 0.005407475 8 1 0.009447699 0.000401856 0.000574999 9 6 0.021920731 0.024505632 -0.006302525 10 1 -0.000762911 -0.008851720 -0.005750082 11 1 -0.009375960 0.000159326 0.000740551 12 6 -0.038690335 0.030893743 0.022671841 13 1 0.003012277 -0.003292783 -0.000852669 14 6 0.028360881 -0.041936007 -0.020480412 15 1 -0.002940908 0.004496421 0.000521083 16 1 -0.002270054 0.004465225 0.003154419 ------------------------------------------------------------------- Cartesian Forces: Max 0.052974708 RMS 0.017965561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043109104 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=-1.43514851D-02 EMin= 2.36824068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270647 RMS(Int)= 0.00163691 Iteration 2 RMS(Cart)= 0.00232819 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R2 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R3 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 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 0.01005 0.00000 0.02599 0.02599 2.04799 R7 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R8 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R9 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R10 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 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 0.00239 0.00000 0.00619 0.00619 2.02820 R15 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 A1 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A2 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A3 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 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 -0.00174 0.00000 0.00148 0.00146 1.91209 A8 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 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 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A12 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A13 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A14 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 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 -0.00049 0.00000 0.00615 0.00620 1.91683 A18 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 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 0.00266 0.00000 0.01527 0.01527 2.10966 A23 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 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 -0.00749 D4 3.14159 -0.00054 0.00000 -0.01445 -0.01450 3.12709 D5 -1.57080 0.00056 0.00000 -0.02765 -0.02756 -1.59835 D6 0.52360 -0.00250 0.00000 -0.06144 -0.06138 0.46221 D7 2.61799 -0.00010 0.00000 -0.03883 -0.03908 2.57892 D8 1.57080 0.00038 0.00000 -0.03455 -0.03440 1.53640 D9 -2.61799 -0.00269 0.00000 -0.06835 -0.06823 -2.68622 D10 -0.52360 -0.00028 0.00000 -0.04574 -0.04592 -0.56952 D11 -1.04720 0.00189 0.00000 0.02612 0.02589 -1.02131 D12 1.04720 -0.00042 0.00000 -0.00425 -0.00447 1.04273 D13 3.14159 0.00012 0.00000 0.00659 0.00655 -3.13504 D14 3.14159 -0.00016 0.00000 0.00295 0.00298 -3.13861 D15 -1.04720 -0.00246 0.00000 -0.02742 -0.02738 -1.07457 D16 1.04720 -0.00192 0.00000 -0.01658 -0.01635 1.03084 D17 1.04720 0.00264 0.00000 0.03861 0.03860 1.08580 D18 3.14159 0.00033 0.00000 0.00824 0.00824 -3.13335 D19 -1.04720 0.00087 0.00000 0.01908 0.01927 -1.02793 D20 1.57080 -0.00169 0.00000 -0.05668 -0.05638 1.51442 D21 -1.57080 -0.00078 0.00000 -0.02225 -0.02226 -1.59306 D22 -0.52360 -0.00185 0.00000 -0.06270 -0.06266 -0.58625 D23 2.61799 -0.00094 0.00000 -0.02827 -0.02854 2.58946 D24 -2.61799 0.00044 0.00000 -0.03616 -0.03604 -2.65403 D25 0.52360 0.00135 0.00000 -0.00173 -0.00192 0.52168 D26 0.00000 -0.00150 0.00000 -0.04254 -0.04276 -0.04276 D27 3.14159 -0.00150 0.00000 -0.04261 -0.04283 3.09876 D28 -3.14159 -0.00059 0.00000 -0.00811 -0.00789 3.13371 D29 0.00000 -0.00059 0.00000 -0.00819 -0.00796 -0.00796 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.180344 0.001800 NO RMS Displacement 0.051732 0.001200 NO Predicted change in Energy=-7.700067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481754 -0.943367 4.364176 2 6 0 0.649747 -0.140591 3.739213 3 1 0 2.516594 -0.684151 4.478283 4 1 0 1.152536 -1.877943 4.775880 5 1 0 -0.379377 -0.428748 3.632278 6 6 0 1.051633 1.207080 3.149030 7 1 0 0.894854 1.986759 3.885263 8 1 0 2.105998 1.175465 2.906669 9 6 0 0.237747 1.564433 1.874768 10 1 0 0.390644 0.784297 1.137932 11 1 0 -0.817289 1.605354 2.114471 12 6 0 0.662930 2.907744 1.299993 13 1 0 1.489119 2.909475 0.614249 14 6 0 0.094594 4.044787 1.632727 15 1 0 -0.737164 4.067140 2.310669 16 1 0 0.443328 4.979681 1.238727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314254 0.000000 3 H 1.072896 2.080096 0.000000 4 H 1.072994 2.084674 1.836942 0.000000 5 H 2.065022 1.074041 3.027804 2.398906 0.000000 6 C 2.507190 1.525138 2.736746 3.489153 2.226488 7 H 3.026458 2.146398 3.180483 3.974357 2.742687 8 H 2.646404 2.132088 2.469156 3.704907 3.045832 9 C 3.746167 2.559884 4.126447 4.593826 2.728086 10 H 3.818900 2.772944 4.223026 4.571944 2.878572 11 H 4.103992 2.800055 4.684466 4.805899 2.575476 12 C 4.989063 3.904141 5.141917 5.935007 4.202158 13 H 5.376467 4.446667 5.375929 6.352309 4.872730 14 C 5.853777 4.718355 6.027116 6.788032 4.922943 15 H 5.851979 4.655025 6.153068 6.707625 4.699752 16 H 6.777113 5.701950 6.846324 7.748641 5.971351 6 7 8 9 10 6 C 0.000000 7 H 1.083751 0.000000 8 H 1.082323 1.755766 0.000000 9 C 1.553659 2.156905 2.169441 0.000000 10 H 2.158743 3.041048 2.494771 1.083936 0.000000 11 H 2.172972 2.492510 3.059083 1.082697 1.756948 12 C 2.542103 2.754201 2.768510 1.521720 2.146958 13 H 3.084584 3.450230 2.939816 2.227998 2.448932 14 C 3.356737 3.154332 3.728496 2.496244 3.311082 15 H 3.476001 3.077468 4.098849 2.721030 3.663921 16 H 4.272214 4.020648 4.474211 3.480048 4.196926 11 12 13 14 15 11 H 0.000000 12 C 2.133223 0.000000 13 H 3.044817 1.073702 0.000000 14 C 2.648479 1.313996 2.066623 0.000000 15 H 2.470891 2.079886 3.028921 1.073278 0.000000 16 H 3.707043 2.084443 2.401959 1.072790 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 -0.270095 0.023729 2 6 0 1.861292 0.305972 -0.254281 3 1 0 3.044335 -1.267184 0.418316 4 1 0 3.941367 0.237736 -0.133864 5 1 0 1.855165 1.308057 -0.640744 6 6 0 0.505883 -0.368531 -0.070007 7 1 0 0.220575 -0.866561 -0.989291 8 1 0 0.596831 -1.116002 0.707449 9 6 0 -0.613274 0.640073 0.309550 10 1 0 -0.328618 1.141692 1.227300 11 1 0 -0.713462 1.385129 -0.469608 12 6 0 -1.952656 -0.057538 0.496701 13 1 0 -2.165649 -0.459574 1.469242 14 6 0 -2.822865 -0.216382 -0.474944 15 1 0 -2.634975 0.182877 -1.453317 16 1 0 -3.742172 -0.747169 -0.319968 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439029 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 212.8142261658 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997588 -0.069397 -0.001251 -0.000932 Ang= -7.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689338671 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 -0.000914935 -0.000385390 -0.001271980 2 6 0.001274199 0.005697273 -0.003268546 3 1 0.001791772 -0.002317873 0.001468396 4 1 0.001956669 -0.000319145 0.000915034 5 1 -0.002509161 0.001606377 0.000092791 6 6 -0.004531086 -0.006167811 -0.000654023 7 1 0.000052457 0.001148513 0.000245465 8 1 0.001553948 0.002742147 0.000351256 9 6 0.004936039 0.003256926 -0.002644076 10 1 -0.001609748 -0.000590012 -0.000414759 11 1 -0.001022709 -0.001852830 0.001405426 12 6 -0.000526911 -0.005612595 0.003689747 13 1 0.001979935 -0.001809973 0.000008181 14 6 0.000493143 0.000368721 -0.001282259 15 1 -0.001021490 0.002927869 0.000525302 16 1 -0.001902122 0.001307804 0.000834046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167811 RMS 0.002346356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055090 RMS 0.001811882 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=-2.31355229D-03 EMin= 2.34283902D-03 Quartic linear search produced a step of 0.05749. Iteration 1 RMS(Cart)= 0.12350159 RMS(Int)= 0.00666008 Iteration 2 RMS(Cart)= 0.00922564 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00002856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48358 0.00417 -0.00445 0.00568 0.00123 2.48481 R2 2.02748 0.00132 0.00031 0.00385 0.00417 2.03164 R3 2.02767 0.00003 0.00033 0.00025 0.00057 2.02824 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 2.04799 0.00099 0.00149 0.00351 0.00500 2.05299 R7 2.04529 0.00136 0.00134 0.00446 0.00580 2.05109 R8 2.93599 -0.00290 0.00148 -0.00979 -0.00830 2.92769 R9 2.04834 0.00048 0.00151 0.00211 0.00362 2.05196 R10 2.04600 0.00124 0.00138 0.00415 0.00553 2.05153 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 2.02820 0.00118 0.00036 0.00348 0.00384 2.03204 R15 2.02728 0.00022 0.00030 0.00075 0.00106 2.02834 A1 2.11018 0.00258 0.00091 0.01697 0.01787 2.12805 A2 2.11793 0.00091 0.00135 0.00643 0.00779 2.12572 A3 2.05507 -0.00349 -0.00226 -0.02340 -0.02566 2.02941 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 1.91209 0.00065 0.00008 0.00265 0.00272 1.91481 A8 1.89393 0.00223 -0.00096 0.02108 0.02010 1.91404 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 1.89222 0.00079 -0.00106 -0.00079 -0.00188 1.89034 A12 1.91068 -0.00026 0.00000 -0.00322 -0.00325 1.90743 A13 1.89452 0.00096 -0.00093 0.00179 0.00085 1.89537 A14 1.91514 -0.00051 0.00026 -0.00698 -0.00671 1.90843 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 1.91683 0.00064 0.00036 0.00408 0.00442 1.92125 A18 1.89920 0.00225 -0.00066 0.01964 0.01897 1.91816 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 2.10966 0.00231 0.00088 0.01525 0.01611 2.12577 A23 2.11823 0.00128 0.00137 0.00882 0.01016 2.12840 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 -0.00749 -0.00013 -0.00043 -0.00200 -0.00238 -0.00988 D4 3.12709 -0.00028 -0.00083 -0.01231 -0.01319 3.11390 D5 -1.59835 -0.00088 -0.00158 -0.16130 -0.16292 -1.76127 D6 0.46221 -0.00050 -0.00353 -0.16290 -0.16645 0.29576 D7 2.57892 -0.00080 -0.00225 -0.15723 -0.15951 2.41941 D8 1.53640 -0.00103 -0.00198 -0.17128 -0.17323 1.36316 D9 -2.68622 -0.00065 -0.00392 -0.17288 -0.17677 -2.86299 D10 -0.56952 -0.00094 -0.00264 -0.16722 -0.16983 -0.73934 D11 -1.02131 -0.00010 0.00149 0.00894 0.01042 -1.01090 D12 1.04273 -0.00096 -0.00026 -0.00621 -0.00647 1.03626 D13 -3.13504 -0.00002 0.00038 0.00814 0.00853 -3.12652 D14 -3.13861 0.00004 0.00017 0.01093 0.01110 -3.12751 D15 -1.07457 -0.00082 -0.00157 -0.00423 -0.00578 -1.08035 D16 1.03084 0.00011 -0.00094 0.01013 0.00921 1.04006 D17 1.08580 0.00101 0.00222 0.02853 0.03072 1.11652 D18 -3.13335 0.00015 0.00047 0.01337 0.01384 -3.11951 D19 -1.02793 0.00109 0.00111 0.02773 0.02883 -0.99910 D20 1.51442 -0.00029 -0.00324 -0.12723 -0.13049 1.38393 D21 -1.59306 -0.00051 -0.00128 -0.14302 -0.14425 -1.73730 D22 -0.58625 -0.00037 -0.00360 -0.12656 -0.13019 -0.71644 D23 2.58946 -0.00059 -0.00164 -0.14235 -0.14394 2.44552 D24 -2.65403 -0.00096 -0.00207 -0.12838 -0.13052 -2.78455 D25 0.52168 -0.00117 -0.00011 -0.14417 -0.14427 0.37741 D26 -0.04276 0.00010 -0.00246 0.00896 0.00656 -0.03620 D27 3.09876 0.00046 -0.00246 0.02187 0.01946 3.11822 D28 3.13371 -0.00006 -0.00045 -0.00669 -0.00719 3.12651 D29 -0.00796 0.00030 -0.00046 0.00623 0.00572 -0.00225 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.400662 0.001800 NO RMS Displacement 0.124169 0.001200 NO Predicted change in Energy=-1.568864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489708 -1.001091 4.271752 2 6 0 0.652543 -0.110774 3.786506 3 1 0 2.553074 -0.842720 4.268474 4 1 0 1.148479 -1.926810 4.694330 5 1 0 -0.405827 -0.311243 3.801139 6 6 0 1.055458 1.228954 3.207064 7 1 0 0.884536 2.011798 3.940685 8 1 0 2.116139 1.223256 2.976856 9 6 0 0.255845 1.578583 1.926986 10 1 0 0.411975 0.791522 1.195390 11 1 0 -0.803820 1.606530 2.161308 12 6 0 0.692605 2.909929 1.358444 13 1 0 1.603392 2.899347 0.785134 14 6 0 0.048979 4.042304 1.543065 15 1 0 -0.870581 4.087306 2.098648 16 1 0 0.405145 4.970524 1.138549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314904 0.000000 3 H 1.075100 2.092858 0.000000 4 H 1.073296 2.089996 1.824689 0.000000 5 H 2.071332 1.077288 3.042362 2.413237 0.000000 6 C 2.509030 1.514253 2.767901 3.489908 2.204651 7 H 3.090847 2.140771 3.322610 4.018741 2.661020 8 H 2.648942 2.139459 2.475369 3.716047 3.065036 9 C 3.697981 2.543445 4.077074 4.554423 2.742572 10 H 3.720077 2.754250 4.086429 4.491586 2.945305 11 H 4.063734 2.776940 4.659154 4.765729 2.554467 12 C 4.941539 3.875788 5.100195 5.893216 4.189184 13 H 5.232862 4.355821 5.199867 6.227403 4.841605 14 C 5.912467 4.758716 6.128769 6.838837 4.925355 15 H 6.015408 4.774165 6.382376 6.854470 4.739378 16 H 6.830331 5.735196 6.942898 7.795469 5.970270 6 7 8 9 10 6 C 0.000000 7 H 1.086398 0.000000 8 H 1.085390 1.751460 0.000000 9 C 1.549265 2.153581 2.165450 0.000000 10 H 2.156908 3.041223 2.502837 1.085852 0.000000 11 H 2.166353 2.486156 3.055843 1.085624 1.753680 12 C 2.524824 2.740702 2.736890 1.512111 2.143126 13 H 2.992689 3.355890 2.806391 2.205476 2.455751 14 C 3.420064 3.251107 3.778351 2.502021 3.289412 15 H 3.620551 3.283485 4.230192 2.755358 3.650071 16 H 4.324466 4.103150 4.510974 3.485568 4.179394 11 12 13 14 15 11 H 0.000000 12 C 2.140731 0.000000 13 H 3.059396 1.076257 0.000000 14 C 2.653768 1.315528 2.072923 0.000000 15 H 2.482465 2.092288 3.042550 1.075309 0.000000 16 H 3.718075 2.092137 2.418775 1.073349 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 6 0 1.857533 0.402877 -0.113691 3 1 0 3.076334 -1.298376 -0.095851 4 1 0 3.935591 0.301162 0.084830 5 1 0 1.832375 1.477544 -0.042925 6 6 0 0.516583 -0.269514 -0.320348 7 1 0 0.216068 -0.175793 -1.360140 8 1 0 0.601154 -1.328765 -0.099198 9 6 0 -0.593194 0.351056 0.564811 10 1 0 -0.290903 0.272747 1.604793 11 1 0 -0.693935 1.405836 0.328443 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 -2.802891 1.041422 -0.929388 16 1 0 -3.798209 -0.440859 -0.553193 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4641926 1.3565593 1.3483592 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 212.9328287426 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958685 -0.284445 -0.003649 -0.001012 Ang= -33.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691145101 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 0.001252161 -0.001548683 -0.000432841 2 6 -0.000965341 0.002879583 -0.000639270 3 1 -0.000333438 0.000071528 0.000145334 4 1 0.000032015 -0.000237574 -0.000255672 5 1 0.000069786 0.000401630 0.001010231 6 6 0.001365697 -0.001658250 0.000174997 7 1 -0.000614712 -0.000217251 -0.000378979 8 1 -0.000143689 0.000472089 0.000975073 9 6 -0.000374070 -0.000121431 -0.000899152 10 1 -0.000508621 0.000601312 -0.000023913 11 1 0.000586522 0.000085865 0.000304073 12 6 -0.000476938 -0.001770740 -0.000436160 13 1 0.000687739 0.000244909 0.000973369 14 6 -0.001151646 0.000758135 -0.000778438 15 1 0.000379235 0.000003463 0.000056933 16 1 0.000195300 0.000035414 0.000204417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879583 RMS 0.000809301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565896 RMS 0.000459451 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=-1.16004037D-03 EMin= 1.41788388D-03 Quartic linear search produced a step of 0.76190. Iteration 1 RMS(Cart)= 0.15783000 RMS(Int)= 0.03122575 Iteration 2 RMS(Cart)= 0.05305425 RMS(Int)= 0.00130225 Iteration 3 RMS(Cart)= 0.00191594 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003870 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48481 0.00157 0.00094 0.00190 0.00284 2.48764 R2 2.03164 -0.00032 0.00317 -0.00289 0.00028 2.03193 R3 2.02824 0.00009 0.00044 0.00030 0.00073 2.02897 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 2.05299 -0.00032 0.00381 -0.00268 0.00112 2.05412 R7 2.05109 -0.00035 0.00442 -0.00322 0.00119 2.05228 R8 2.92769 0.00080 -0.00633 0.00839 0.00206 2.92975 R9 2.05196 -0.00049 0.00276 -0.00283 -0.00007 2.05189 R10 2.05153 -0.00050 0.00421 -0.00373 0.00048 2.05201 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 0.00221 -0.00070 0.00150 2.48749 R14 2.03204 -0.00029 0.00292 -0.00263 0.00029 2.03233 R15 2.02834 0.00002 0.00081 -0.00022 0.00058 2.02892 A1 2.12805 -0.00009 0.01362 -0.00794 0.00567 2.13372 A2 2.12572 0.00009 0.00593 -0.00181 0.00411 2.12983 A3 2.02941 0.00000 -0.01955 0.00976 -0.00980 2.01962 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 1.91481 0.00010 0.00207 -0.00321 -0.00116 1.91365 A8 1.91404 0.00029 0.01532 -0.00515 0.01017 1.92421 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 1.89034 0.00024 -0.00143 0.00066 -0.00079 1.88955 A12 1.90743 0.00034 -0.00248 0.00605 0.00356 1.91099 A13 1.89537 0.00013 0.00064 -0.00018 0.00046 1.89583 A14 1.90843 0.00002 -0.00511 0.00501 -0.00011 1.90832 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 1.92125 -0.00024 0.00337 -0.00659 -0.00323 1.91802 A18 1.91816 0.00009 0.01445 -0.00607 0.00838 1.92654 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 2.12577 0.00001 0.01227 -0.00620 0.00600 2.13177 A23 2.12840 -0.00006 0.00774 -0.00411 0.00355 2.13195 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 -1.76127 -0.00086 -0.12413 -0.18201 -0.30614 -2.06741 D6 0.29576 -0.00087 -0.12682 -0.18190 -0.30872 -0.01296 D7 2.41941 -0.00074 -0.12153 -0.17925 -0.30077 2.11864 D8 1.36316 -0.00063 -0.13199 -0.15097 -0.28295 1.08021 D9 -2.86299 -0.00064 -0.13468 -0.15085 -0.28553 3.13466 D10 -0.73934 -0.00051 -0.12939 -0.14820 -0.27758 -1.01692 D11 -1.01090 -0.00017 0.00794 -0.00571 0.00223 -1.00867 D12 1.03626 -0.00010 -0.00493 0.00210 -0.00281 1.03345 D13 -3.12652 0.00004 0.00650 0.00026 0.00676 -3.11975 D14 -3.12751 0.00002 0.00846 -0.00077 0.00769 -3.11982 D15 -1.08035 0.00009 -0.00440 0.00704 0.00265 -1.07771 D16 1.04006 0.00022 0.00702 0.00520 0.01222 1.05228 D17 1.11652 -0.00006 0.02341 -0.00944 0.01395 1.13048 D18 -3.11951 0.00000 0.01054 -0.00163 0.00891 -3.11060 D19 -0.99910 0.00014 0.02197 -0.00347 0.01849 -0.98061 D20 1.38393 -0.00068 -0.09942 -0.12602 -0.22545 1.15848 D21 -1.73730 -0.00039 -0.10990 -0.08700 -0.19690 -1.93420 D22 -0.71644 -0.00069 -0.09919 -0.12386 -0.22304 -0.93948 D23 2.44552 -0.00040 -0.10967 -0.08484 -0.19449 2.25103 D24 -2.78455 -0.00058 -0.09944 -0.12135 -0.22081 -3.00536 D25 0.37741 -0.00029 -0.10992 -0.08233 -0.19226 0.18515 D26 -0.03620 0.00006 0.00499 -0.00886 -0.00386 -0.04006 D27 3.11822 -0.00039 0.01483 -0.03950 -0.02467 3.09355 D28 3.12651 0.00036 -0.00548 0.03149 0.02600 -3.13067 D29 -0.00225 -0.00009 0.00436 0.00084 0.00519 0.00295 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.742817 0.001800 NO RMS Displacement 0.200889 0.001200 NO Predicted change in Energy=-1.403786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473524 -1.069523 4.109485 2 6 0 0.661561 -0.056686 3.890854 3 1 0 2.522049 -1.025289 3.875392 4 1 0 1.128540 -1.995617 4.529169 5 1 0 -0.385655 -0.151455 4.129534 6 6 0 1.065253 1.272774 3.309999 7 1 0 0.867552 2.061780 4.031066 8 1 0 2.131905 1.285611 3.106202 9 6 0 0.286158 1.596836 2.009384 10 1 0 0.461901 0.800578 1.292393 11 1 0 -0.778400 1.614320 2.222793 12 6 0 0.726626 2.915213 1.429396 13 1 0 1.740726 2.941045 1.066524 14 6 0 -0.008783 4.006319 1.392346 15 1 0 -1.021661 4.026149 1.753319 16 1 0 0.366354 4.935358 1.006473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316404 0.000000 3 H 1.075250 2.097581 0.000000 4 H 1.073684 2.094031 1.819568 0.000000 5 H 2.073595 1.078244 3.046788 2.419385 0.000000 6 C 2.508429 1.505930 2.779031 3.488948 2.192077 7 H 3.190362 2.133070 3.505936 4.096180 2.545316 8 H 2.643237 2.139942 2.466602 3.714570 3.074163 9 C 3.595793 2.532784 3.918767 4.468181 2.828938 10 H 3.529400 2.743496 3.774902 4.328953 3.110319 11 H 3.979168 2.765534 4.537795 4.689076 2.628283 12 C 4.859924 3.859430 4.973329 5.821201 4.234663 13 H 5.041395 4.257679 4.922602 6.060966 4.844284 14 C 5.945103 4.816629 6.155299 6.867051 4.992126 15 H 6.143561 4.906306 6.525190 6.970679 4.848018 16 H 6.849314 5.772981 6.957516 7.812088 6.016203 6 7 8 9 10 6 C 0.000000 7 H 1.086993 0.000000 8 H 1.086022 1.748256 0.000000 9 C 1.550356 2.154388 2.169482 0.000000 10 H 2.158179 3.042287 2.512782 1.085813 0.000000 11 H 2.167424 2.485805 3.059140 1.085879 1.751048 12 C 2.519711 2.741696 2.728020 1.506160 2.135540 13 H 2.876208 3.213106 2.655893 2.193548 2.503600 14 C 3.507594 3.392939 3.862913 2.504662 3.241652 15 H 3.789398 3.551901 4.391562 2.770834 3.580184 16 H 4.382831 4.202001 4.565816 3.486831 4.145755 11 12 13 14 15 11 H 0.000000 12 C 2.141706 0.000000 13 H 3.072972 1.077378 0.000000 14 C 2.646434 1.316324 2.074066 0.000000 15 H 2.469110 2.096571 3.046296 1.075462 0.000000 16 H 3.717417 2.095148 2.422764 1.073657 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 6 0 1.864992 0.439152 -0.148616 3 1 0 3.021707 -1.296939 0.070118 4 1 0 3.901399 0.277427 0.311661 5 1 0 1.866432 1.516654 -0.108636 6 6 0 0.533592 -0.184947 -0.473732 7 1 0 0.211689 0.134611 -1.461566 8 1 0 0.622244 -1.267008 -0.500678 9 6 0 -0.560145 0.219196 0.548037 10 1 0 -0.234306 -0.077651 1.540357 11 1 0 -0.668684 1.299635 0.550123 12 6 0 -1.874792 -0.439460 0.221863 13 1 0 -1.889498 -1.511592 0.327030 14 6 0 -2.944631 0.188851 -0.217887 15 1 0 -2.968729 1.256291 -0.346768 16 1 0 -3.846767 -0.332081 -0.477728 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0172238 1.3604565 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 213.0861427554 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995031 -0.099516 -0.002596 -0.001457 Ang= -11.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692326568 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 0.000661540 -0.000909369 -0.000915067 2 6 -0.001491338 -0.001445324 0.000615262 3 1 -0.000404435 0.001315336 0.000267704 4 1 -0.000830988 0.000387167 -0.000161536 5 1 0.000910849 -0.000306105 0.000644308 6 6 0.002906216 0.002068803 0.000875800 7 1 -0.000525799 -0.000294978 -0.000614331 8 1 -0.000686485 -0.000829334 -0.000043480 9 6 -0.002090285 -0.002208924 -0.001236649 10 1 0.000283832 -0.000194047 0.000325344 11 1 0.000666244 0.000698024 -0.000144511 12 6 0.000917018 0.002219931 0.001473526 13 1 -0.000544126 0.000342323 -0.000522862 14 6 -0.000831203 0.000973218 0.000322889 15 1 0.000486614 -0.001088146 -0.000008492 16 1 0.000572345 -0.000728575 -0.000877904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906216 RMS 0.001038148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531034 RMS 0.000615422 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=-7.61082869D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13455 -0.13455 Iteration 1 RMS(Cart)= 0.09174254 RMS(Int)= 0.00342104 Iteration 2 RMS(Cart)= 0.00502921 RMS(Int)= 0.00011713 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00011679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 -0.00110 0.00038 -0.00216 -0.00177 2.48587 R2 2.03193 -0.00040 0.00004 -0.00095 -0.00092 2.03101 R3 2.02897 -0.00013 0.00010 -0.00036 -0.00027 2.02870 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 2.05412 -0.00053 0.00015 -0.00130 -0.00115 2.05297 R7 2.05228 -0.00068 0.00016 -0.00171 -0.00155 2.05074 R8 2.92975 0.00083 0.00028 0.00279 0.00307 2.93282 R9 2.05189 -0.00003 -0.00001 0.00013 0.00012 2.05201 R10 2.05201 -0.00067 0.00006 -0.00171 -0.00164 2.05037 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 2.03233 -0.00048 0.00004 -0.00123 -0.00119 2.03114 R15 2.02892 -0.00011 0.00008 -0.00029 -0.00021 2.02871 A1 2.13372 -0.00100 0.00076 -0.00589 -0.00516 2.12856 A2 2.12983 -0.00042 0.00055 -0.00244 -0.00192 2.12791 A3 2.01962 0.00142 -0.00132 0.00840 0.00705 2.02667 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 1.91365 0.00040 -0.00016 0.00396 0.00380 1.91746 A8 1.92421 -0.00016 0.00137 -0.00399 -0.00264 1.92157 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 1.88955 -0.00004 -0.00011 0.00011 0.00000 1.88955 A12 1.91099 0.00023 0.00048 -0.00112 -0.00066 1.91032 A13 1.89583 -0.00061 0.00006 -0.00343 -0.00337 1.89245 A14 1.90832 0.00021 -0.00001 0.00060 0.00059 1.90891 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 1.91802 0.00030 -0.00043 0.00499 0.00456 1.92258 A18 1.92654 -0.00074 0.00113 -0.00686 -0.00573 1.92081 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 2.13177 -0.00080 0.00081 -0.00456 -0.00389 2.12788 A23 2.13195 -0.00060 0.00048 -0.00354 -0.00320 2.12875 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 -2.06741 -0.00047 -0.04119 -0.09797 -0.13916 -2.20658 D6 -0.01296 0.00006 -0.04154 -0.08868 -0.13023 -0.14318 D7 2.11864 -0.00024 -0.04047 -0.09697 -0.13743 1.98121 D8 1.08021 -0.00042 -0.03807 -0.09572 -0.13379 0.94641 D9 3.13466 0.00010 -0.03842 -0.08643 -0.12486 3.00981 D10 -1.01692 -0.00020 -0.03735 -0.09472 -0.13206 -1.14899 D11 -1.00867 0.00019 0.00030 -0.01942 -0.01912 -1.02778 D12 1.03345 0.00032 -0.00038 -0.01728 -0.01766 1.01578 D13 -3.11975 -0.00012 0.00091 -0.02440 -0.02349 3.13994 D14 -3.11982 0.00015 0.00103 -0.02075 -0.01971 -3.13954 D15 -1.07771 0.00028 0.00036 -0.01861 -0.01826 -1.09597 D16 1.05228 -0.00016 0.00164 -0.02573 -0.02409 1.02819 D17 1.13048 -0.00032 0.00188 -0.02925 -0.02737 1.10310 D18 -3.11060 -0.00019 0.00120 -0.02712 -0.02592 -3.13651 D19 -0.98061 -0.00063 0.00249 -0.03424 -0.03174 -1.01235 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 -0.93948 0.00038 -0.03001 -0.00634 -0.03633 -0.97581 D23 2.25103 -0.00032 -0.02617 -0.07038 -0.09658 2.15444 D24 -3.00536 0.00028 -0.02971 -0.00907 -0.03874 -3.04410 D25 0.18515 -0.00043 -0.02587 -0.07310 -0.09900 0.08615 D26 -0.04006 0.00028 -0.00052 0.02859 0.02803 -0.01203 D27 3.09355 0.00106 -0.00332 0.06270 0.05934 -3.13030 D28 -3.13067 -0.00048 0.00350 -0.03830 -0.03475 3.11777 D29 0.00295 0.00030 0.00070 -0.00419 -0.00344 -0.00050 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.319694 0.001800 NO RMS Displacement 0.091817 0.001200 NO Predicted change in Energy=-2.379001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437977 -1.097438 4.032695 2 6 0 0.666627 -0.036014 3.938636 3 1 0 2.461905 -1.087287 3.706218 4 1 0 1.083687 -2.021517 4.448691 5 1 0 -0.353000 -0.087048 4.283012 6 6 0 1.086423 1.290542 3.359970 7 1 0 0.883991 2.084888 4.072898 8 1 0 2.153915 1.291163 3.164713 9 6 0 0.320783 1.607905 2.047827 10 1 0 0.519608 0.814300 1.333831 11 1 0 -0.746037 1.612028 2.245627 12 6 0 0.746264 2.937821 1.478356 13 1 0 1.774332 2.996224 1.162232 14 6 0 -0.038174 3.984889 1.339488 15 1 0 -1.074757 3.959907 1.622576 16 1 0 0.314104 4.907049 0.917559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315465 0.000000 3 H 1.074765 2.093374 0.000000 4 H 1.073544 2.091965 1.823057 0.000000 5 H 2.071508 1.077422 3.042509 2.415304 0.000000 6 C 2.505713 1.506929 2.768738 3.486410 2.195836 7 H 3.230436 2.136235 3.561876 4.128397 2.508306 8 H 2.640336 2.138313 2.458680 3.710503 3.071592 9 C 3.536481 2.529276 3.820827 4.418017 2.884943 10 H 3.432493 2.744022 3.607876 4.249988 3.204924 11 H 3.912127 2.752806 4.439653 4.626449 2.681841 12 C 4.825601 3.860442 4.910019 5.790663 4.268993 13 H 5.011064 4.257922 4.860008 6.037842 4.875589 14 C 5.938218 4.839419 6.130153 6.855847 5.034294 15 H 6.139971 4.935984 6.505667 6.958681 4.896600 16 H 6.857188 5.803882 6.951383 7.814485 6.059067 6 7 8 9 10 6 C 0.000000 7 H 1.086384 0.000000 8 H 1.085203 1.751430 0.000000 9 C 1.551980 2.155372 2.169823 0.000000 10 H 2.157157 3.041325 2.500097 1.085878 0.000000 11 H 2.168645 2.493894 3.058986 1.085010 1.752027 12 C 2.523828 2.734614 2.745317 1.507981 2.140467 13 H 2.865768 3.177298 2.657301 2.196478 2.522810 14 C 3.550574 3.454262 3.923374 2.506123 3.219284 15 H 3.848992 3.654650 4.463709 2.767722 3.538392 16 H 4.431813 4.271479 4.637805 3.487392 4.118993 11 12 13 14 15 11 H 0.000000 12 C 2.138549 0.000000 13 H 3.072785 1.077159 0.000000 14 C 2.636783 1.315667 2.072211 0.000000 15 H 2.451282 2.093221 3.042681 1.074833 0.000000 16 H 3.707401 2.092633 2.417309 1.073547 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 0.160203 2 6 0 1.872382 0.451483 -0.175170 3 1 0 2.971311 -1.292606 0.189143 4 1 0 3.872617 0.276326 0.411941 5 1 0 1.898971 1.528355 -0.197022 6 6 0 0.545921 -0.168399 -0.531655 7 1 0 0.212819 0.202252 -1.497000 8 1 0 0.647584 -1.245774 -0.612858 9 6 0 -0.542769 0.170133 0.521337 10 1 0 -0.211524 -0.197408 1.487940 11 1 0 -0.646950 1.247424 0.597736 12 6 0 -1.866201 -0.452638 0.154335 13 1 0 -1.882734 -1.529648 0.147506 14 6 0 -2.961191 0.217252 -0.134150 15 1 0 -2.991247 1.291530 -0.117181 16 1 0 -3.881947 -0.277178 -0.379608 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9692568 1.3631888 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 213.1254950629 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2T.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.025809 -0.000239 0.000394 Ang= -2.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692464784 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 0.001075914 -0.000805419 0.000424130 2 6 -0.001483692 -0.000032830 0.000901242 3 1 -0.000087409 0.000290914 -0.000216368 4 1 -0.000294064 0.000098387 -0.000280368 5 1 0.000169884 -0.000215733 -0.000341624 6 6 0.001016937 0.000923590 0.000591782 7 1 0.000024337 -0.000392473 -0.000315915 8 1 -0.000271378 -0.000306150 -0.000244930 9 6 -0.000514129 0.000023913 0.001314809 10 1 0.000326806 0.000491389 -0.000050667 11 1 0.000102598 0.000135328 -0.000054756 12 6 0.000103082 -0.001015363 -0.003094911 13 1 0.000158223 0.000488794 0.000918492 14 6 -0.001089723 0.000388861 -0.000951947 15 1 0.000271798 -0.000096835 0.000672845 16 1 0.000490816 0.000023625 0.000728186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094911 RMS 0.000734315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290382 RMS 0.000404781 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=-3.53440821D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69598 0.33063 -0.02660 Iteration 1 RMS(Cart)= 0.01381660 RMS(Int)= 0.00012392 Iteration 2 RMS(Cart)= 0.00016950 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 2.48587 0.00074 0.00062 0.00067 0.00129 2.48716 R2 2.03101 -0.00001 0.00029 -0.00032 -0.00004 2.03097 R3 2.02870 -0.00010 0.00010 -0.00045 -0.00035 2.02835 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 2.05297 -0.00050 0.00038 -0.00166 -0.00128 2.05169 R7 2.05074 -0.00022 0.00050 -0.00126 -0.00076 2.04998 R8 2.93282 0.00060 -0.00088 0.00177 0.00089 2.93371 R9 2.05201 -0.00027 -0.00004 -0.00054 -0.00058 2.05144 R10 2.05037 -0.00011 0.00051 -0.00100 -0.00049 2.04988 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 2.03114 -0.00008 0.00037 -0.00060 -0.00023 2.03091 R15 2.02871 -0.00010 0.00008 -0.00039 -0.00031 2.02840 A1 2.12856 -0.00029 0.00172 -0.00369 -0.00197 2.12660 A2 2.12791 -0.00012 0.00069 -0.00186 -0.00116 2.12675 A3 2.02667 0.00041 -0.00240 0.00556 0.00316 2.02984 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 1.91746 0.00012 -0.00119 0.00294 0.00176 1.91921 A8 1.92157 0.00001 0.00107 -0.00252 -0.00145 1.92012 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 1.88955 0.00009 -0.00002 0.00093 0.00091 1.89046 A12 1.91032 -0.00001 0.00030 -0.00200 -0.00170 1.90862 A13 1.89245 -0.00026 0.00104 -0.00237 -0.00133 1.89113 A14 1.90891 -0.00028 -0.00018 0.00045 0.00027 1.90918 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 1.92258 -0.00070 -0.00147 -0.00142 -0.00290 1.91968 A18 1.92081 -0.00039 0.00196 -0.00326 -0.00130 1.91951 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 2.12788 -0.00018 0.00134 -0.00270 -0.00140 2.12648 A23 2.12875 -0.00025 0.00107 -0.00272 -0.00168 2.12707 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 -2.20658 -0.00011 0.03416 -0.01775 0.01642 -2.19016 D6 -0.14318 0.00011 0.03138 -0.01083 0.02055 -0.12264 D7 1.98121 -0.00010 0.03378 -0.01806 0.01572 1.99693 D8 0.94641 0.00010 0.03315 -0.00823 0.02492 0.97133 D9 3.00981 0.00032 0.03036 -0.00132 0.02905 3.03885 D10 -1.14899 0.00011 0.03276 -0.00854 0.02422 -1.12476 D11 -1.02778 -0.00003 0.00587 -0.00940 -0.00353 -1.03131 D12 1.01578 0.00003 0.00530 -0.00770 -0.00241 1.01337 D13 3.13994 0.00019 0.00732 -0.00873 -0.00141 3.13853 D14 -3.13954 -0.00005 0.00620 -0.01096 -0.00476 3.13889 D15 -1.09597 0.00001 0.00562 -0.00926 -0.00364 -1.09960 D16 1.02819 0.00018 0.00765 -0.01028 -0.00263 1.02556 D17 1.10310 -0.00023 0.00869 -0.01687 -0.00817 1.09493 D18 -3.13651 -0.00016 0.00812 -0.01517 -0.00705 3.13962 D19 -1.01235 0.00000 0.01014 -0.01620 -0.00605 -1.01841 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 -0.97581 -0.00050 0.00511 -0.01315 -0.00805 -0.98386 D23 2.15444 0.00030 0.02419 -0.00180 0.02241 2.17685 D24 -3.04410 -0.00021 0.00590 -0.01313 -0.00725 -3.05135 D25 0.08615 0.00059 0.02498 -0.00178 0.02321 0.10936 D26 -0.01203 0.00014 -0.00862 0.00539 -0.00321 -0.01524 D27 -3.13030 -0.00110 -0.01870 -0.00854 -0.02722 3.12567 D28 3.11777 0.00098 0.01126 0.01722 0.02845 -3.13697 D29 -0.00050 -0.00027 0.00119 0.00328 0.00444 0.00395 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.049344 0.001800 NO RMS Displacement 0.013839 0.001200 NO Predicted change in Energy=-7.305332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439674 -1.092534 4.044705 2 6 0 0.662935 -0.035567 3.936354 3 1 0 2.467874 -1.075070 3.732329 4 1 0 1.082318 -2.018662 4.452967 5 1 0 -0.362330 -0.092387 4.261363 6 6 0 1.087941 1.290046 3.353967 7 1 0 0.890918 2.087205 4.064230 8 1 0 2.154059 1.282872 3.153634 9 6 0 0.319967 1.604753 2.041990 10 1 0 0.518753 0.809420 1.330374 11 1 0 -0.746300 1.610081 2.241318 12 6 0 0.743019 2.932824 1.462960 13 1 0 1.771685 2.995335 1.150184 14 6 0 -0.039357 3.984599 1.343296 15 1 0 -1.069713 3.962360 1.648051 16 1 0 0.316207 4.912140 0.936609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316148 0.000000 3 H 1.074746 2.092845 0.000000 4 H 1.073357 2.091755 1.824678 0.000000 5 H 2.072306 1.077045 3.042301 2.415420 0.000000 6 C 2.505499 1.508991 2.764263 3.486457 2.199494 7 H 3.226803 2.138805 3.549216 4.128668 2.521927 8 H 2.635699 2.138780 2.448113 3.706349 3.074185 9 C 3.541181 2.529207 3.827819 4.418498 2.876009 10 H 3.439930 2.743342 3.622122 4.250441 3.190652 11 H 3.915969 2.750862 4.445679 4.626339 2.669534 12 C 4.832623 3.864639 4.918168 5.794177 4.266704 13 H 5.019876 4.263617 4.870354 6.043490 4.875190 14 C 5.938218 4.835173 6.131390 6.853274 5.024067 15 H 6.131307 4.921566 6.498803 6.947764 4.875527 16 H 6.854090 5.796421 6.949274 7.809464 6.046462 6 7 8 9 10 6 C 0.000000 7 H 1.085705 0.000000 8 H 1.084801 1.752617 0.000000 9 C 1.552452 2.155968 2.168699 0.000000 10 H 2.156364 3.040594 2.494526 1.085573 0.000000 11 H 2.169066 2.496225 3.058017 1.084751 1.752494 12 C 2.528557 2.739262 2.751682 1.509313 2.139327 13 H 2.869177 3.176809 2.663185 2.199210 2.525972 14 C 3.546014 3.445142 3.922720 2.506184 3.223882 15 H 3.834955 3.632933 4.454115 2.764907 3.544738 16 H 4.422529 4.253536 4.632979 3.487219 4.126547 11 12 13 14 15 11 H 0.000000 12 C 2.138590 0.000000 13 H 3.074045 1.076981 0.000000 14 C 2.635252 1.316306 2.072633 0.000000 15 H 2.447403 2.092893 3.042458 1.074711 0.000000 16 H 3.706047 2.092105 2.416231 1.073383 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 0.150396 2 6 0 1.870995 0.453383 -0.173039 3 1 0 2.975878 -1.291425 0.165893 4 1 0 3.872253 0.279035 0.410065 5 1 0 1.891516 1.530223 -0.177695 6 6 0 0.544754 -0.173247 -0.527259 7 1 0 0.210295 0.188837 -1.494621 8 1 0 0.649954 -1.250695 -0.596782 9 6 0 -0.543414 0.170649 0.525229 10 1 0 -0.210843 -0.193584 1.492286 11 1 0 -0.647623 1.248021 0.596610 12 6 0 -1.870339 -0.453241 0.167382 13 1 0 -1.888622 -1.530029 0.158306 14 6 0 -2.958421 0.219442 -0.142842 15 1 0 -2.978199 1.293952 -0.149100 16 1 0 -3.874903 -0.274445 -0.404163 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9215719 1.3630855 1.3458092 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 213.0711151974 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2T.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 0.000114964 0.000018664 0.000032377 2 6 -0.000086452 -0.000057394 -0.000241458 3 1 -0.000086415 0.000014623 -0.000040791 4 1 0.000016887 -0.000003303 0.000058978 5 1 0.000066751 0.000080410 -0.000048447 6 6 0.000157281 0.000219890 0.000314448 7 1 0.000036141 -0.000081686 -0.000021411 8 1 0.000002716 -0.000110390 0.000100376 9 6 -0.000195696 0.000130996 -0.000090432 10 1 0.000036348 0.000034232 -0.000027685 11 1 -0.000033748 0.000052387 -0.000076274 12 6 -0.000087801 -0.000013084 0.000076954 13 1 -0.000066398 -0.000053932 -0.000162966 14 6 0.000109434 -0.000094857 0.000359698 15 1 -0.000008656 -0.000102943 -0.000193553 16 1 0.000024643 -0.000033614 -0.000039813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359698 RMS 0.000115364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286128 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= 8.23D-02 DXNew= 2.4000D+00 2.4703D-01 Trust test= 9.31D-01 RLast= 8.23D-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=-1.43854846D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91331 0.06393 0.00101 0.02175 Iteration 1 RMS(Cart)= 0.00517485 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001736 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 2.48716 0.00001 -0.00013 0.00029 0.00016 2.48732 R2 2.03097 -0.00007 0.00002 -0.00020 -0.00018 2.03080 R3 2.02835 0.00002 0.00002 0.00001 0.00003 2.02838 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 2.05169 -0.00008 0.00011 -0.00039 -0.00028 2.05140 R7 2.04998 -0.00002 0.00008 -0.00016 -0.00009 2.04989 R8 2.93371 0.00022 -0.00019 0.00091 0.00072 2.93443 R9 2.05144 0.00000 0.00005 -0.00012 -0.00007 2.05136 R10 2.04988 0.00002 0.00007 -0.00005 0.00002 2.04990 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 2.03091 -0.00004 0.00004 -0.00016 -0.00012 2.03079 R15 2.02840 -0.00001 0.00002 -0.00005 -0.00004 2.02837 A1 2.12660 -0.00005 0.00016 -0.00055 -0.00039 2.12621 A2 2.12675 0.00003 0.00006 0.00007 0.00012 2.12687 A3 2.02984 0.00002 -0.00022 0.00049 0.00027 2.03010 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 1.91921 0.00007 -0.00021 0.00049 0.00027 1.91949 A8 1.92012 -0.00005 -0.00004 -0.00115 -0.00118 1.91894 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 1.89046 0.00008 -0.00006 0.00084 0.00078 1.89124 A12 1.90862 0.00017 0.00009 0.00085 0.00093 1.90955 A13 1.89113 0.00001 0.00018 -0.00013 0.00006 1.89118 A14 1.90918 0.00006 -0.00003 0.00081 0.00077 1.90995 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 1.91968 -0.00005 0.00022 -0.00117 -0.00095 1.91873 A18 1.91951 -0.00005 0.00006 -0.00042 -0.00036 1.91915 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 2.12648 -0.00003 0.00008 -0.00034 -0.00026 2.12622 A23 2.12707 -0.00003 0.00014 -0.00039 -0.00025 2.12682 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 -2.19016 0.00004 0.00840 -0.00168 0.00672 -2.18344 D6 -0.12264 0.00001 0.00790 -0.00135 0.00655 -0.11609 D7 1.99693 0.00004 0.00831 -0.00208 0.00623 2.00316 D8 0.97133 -0.00001 0.00704 -0.00318 0.00385 0.97518 D9 3.03885 -0.00004 0.00653 -0.00285 0.00368 3.04254 D10 -1.12476 -0.00001 0.00694 -0.00358 0.00336 -1.12140 D11 -1.03131 0.00001 0.00069 0.00264 0.00334 -1.02798 D12 1.01337 0.00006 0.00067 0.00336 0.00404 1.01741 D13 3.13853 0.00005 0.00051 0.00379 0.00430 -3.14035 D14 3.13889 0.00001 0.00069 0.00243 0.00313 -3.14117 D15 -1.09960 0.00006 0.00067 0.00315 0.00383 -1.09578 D16 1.02556 0.00005 0.00051 0.00358 0.00409 1.02965 D17 1.09493 -0.00009 0.00103 0.00077 0.00180 1.09673 D18 3.13962 -0.00004 0.00101 0.00149 0.00250 -3.14107 D19 -1.01841 -0.00005 0.00085 0.00192 0.00276 -1.01565 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 -0.98386 0.00003 0.00638 0.00180 0.00817 -0.97569 D23 2.17685 -0.00002 0.00449 0.00321 0.00770 2.18455 D24 -3.05135 0.00008 0.00631 0.00241 0.00873 -3.04262 D25 0.10936 0.00003 0.00442 0.00383 0.00825 0.11761 D26 -0.01524 -0.00016 -0.00028 -0.00492 -0.00520 -0.02044 D27 3.12567 0.00006 0.00155 -0.00145 0.00009 3.12576 D28 -3.13697 -0.00021 -0.00224 -0.00345 -0.00569 3.14052 D29 0.00395 0.00001 -0.00042 0.00001 -0.00041 0.00354 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.018684 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy=-2.960404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442141 -1.090795 4.046726 2 6 0 0.661737 -0.036949 3.933389 3 1 0 2.471234 -1.069686 3.737863 4 1 0 1.086789 -2.017679 4.455064 5 1 0 -0.364619 -0.096536 4.254002 6 6 0 1.085686 1.290148 3.353840 7 1 0 0.887362 2.085848 4.065149 8 1 0 2.152027 1.283394 3.154927 9 6 0 0.317897 1.604808 2.041296 10 1 0 0.515909 0.808870 1.330197 11 1 0 -0.748500 1.612177 2.239909 12 6 0 0.742838 2.931067 1.460512 13 1 0 1.769394 2.989655 1.140297 14 6 0 -0.036371 3.985681 1.347307 15 1 0 -1.065844 3.965258 1.654940 16 1 0 0.319969 4.912151 0.938912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316233 0.000000 3 H 1.074651 2.092620 0.000000 4 H 1.073372 2.091914 1.824762 0.000000 5 H 2.072654 1.076917 3.042282 2.416153 0.000000 6 C 2.505203 1.508905 2.763338 3.486317 2.199220 7 H 3.224776 2.138816 3.545866 4.126831 2.523078 8 H 2.633632 2.137819 2.445137 3.704345 3.073383 9 C 3.542873 2.528558 3.829899 4.420394 2.873408 10 H 3.441825 2.741036 3.626172 4.252066 3.184921 11 H 3.920403 2.752501 4.450050 4.631528 2.669015 12 C 4.832484 3.864041 4.917287 5.794456 4.265727 13 H 5.020408 4.264809 4.870132 6.043758 4.875833 14 C 5.936621 4.832880 6.128588 6.852734 5.022064 15 H 6.129789 4.918692 6.496165 6.947665 4.872886 16 H 6.852237 5.794591 6.945823 7.808577 6.045282 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084755 1.752659 0.000000 9 C 1.552831 2.156773 2.169680 0.000000 10 H 2.156711 3.041153 2.496336 1.085536 0.000000 11 H 2.169974 2.496379 3.059152 1.084760 1.752600 12 C 2.528805 2.742155 2.751669 1.508922 2.138270 13 H 2.873248 3.185845 2.667671 2.199191 2.522520 14 C 3.542752 3.442283 3.919047 2.505131 3.224506 15 H 3.830348 3.627162 4.449388 2.763284 3.545446 16 H 4.420081 4.252444 4.629799 3.486226 4.126550 11 12 13 14 15 11 H 0.000000 12 C 2.137993 0.000000 13 H 3.073496 1.076935 0.000000 14 C 2.633892 1.316128 2.072610 0.000000 15 H 2.445380 2.092531 3.042242 1.074649 0.000000 16 H 3.704598 2.091789 2.416068 1.073365 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 6 0 1.870392 0.453872 -0.169149 3 1 0 2.974856 -1.293611 0.155687 4 1 0 3.873409 0.274582 0.406941 5 1 0 1.890778 1.530594 -0.166995 6 6 0 0.544134 -0.170434 -0.527026 7 1 0 0.211134 0.194622 -1.493606 8 1 0 0.649714 -1.247605 -0.599490 9 6 0 -0.544170 0.171689 0.526458 10 1 0 -0.210922 -0.192998 1.493069 11 1 0 -0.650430 1.248803 0.598837 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 -2.976270 1.292439 -0.155117 16 1 0 -3.873039 -0.276680 -0.407013 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9119724 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 213.0903817182 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2T.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 -0.000112797 0.000064154 -0.000053759 2 6 0.000122820 -0.000050658 0.000112165 3 1 0.000006423 0.000003830 0.000030484 4 1 0.000008873 -0.000012516 -0.000012869 5 1 -0.000011599 0.000002962 -0.000008398 6 6 -0.000031017 -0.000079172 -0.000044709 7 1 -0.000018202 0.000005061 -0.000014896 8 1 0.000000779 0.000033646 -0.000017446 9 6 0.000035951 0.000061083 -0.000161623 10 1 0.000003676 -0.000076390 0.000041799 11 1 0.000013380 -0.000018965 0.000044152 12 6 -0.000011700 0.000027043 0.000147554 13 1 -0.000002617 -0.000006542 0.000002093 14 6 -0.000003691 -0.000002795 -0.000122552 15 1 0.000017044 0.000027090 0.000054013 16 1 -0.000017324 0.000022169 0.000003992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161623 RMS 0.000055249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105332 RMS 0.000029419 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 8.2065D-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=-1.61016150D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74105 0.23934 0.01888 -0.00604 0.00677 Iteration 1 RMS(Cart)= 0.00097581 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 2.48732 -0.00011 -0.00008 -0.00007 -0.00016 2.48716 R2 2.03080 0.00000 0.00005 -0.00005 -0.00001 2.03079 R3 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 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 2.05140 0.00000 0.00009 -0.00009 0.00000 2.05140 R7 2.04989 0.00000 0.00003 -0.00001 0.00002 2.04991 R8 2.93443 -0.00002 -0.00022 0.00021 -0.00001 2.93441 R9 2.05136 0.00003 0.00003 0.00004 0.00007 2.05143 R10 2.04990 -0.00001 0.00000 0.00000 0.00001 2.04991 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 2.03079 0.00000 0.00003 -0.00004 0.00000 2.03079 R15 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 A1 2.12621 0.00000 0.00010 -0.00009 0.00001 2.12622 A2 2.12687 0.00002 -0.00003 0.00014 0.00011 2.12697 A3 2.03010 -0.00001 -0.00007 -0.00005 -0.00012 2.02998 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 1.91949 -0.00002 -0.00010 -0.00003 -0.00014 1.91935 A8 1.91894 0.00002 0.00027 0.00004 0.00031 1.91925 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 1.89124 -0.00003 -0.00022 -0.00004 -0.00025 1.89099 A12 1.90955 -0.00003 -0.00023 0.00021 -0.00002 1.90953 A13 1.89118 -0.00004 0.00001 -0.00022 -0.00021 1.89097 A14 1.90995 -0.00003 -0.00021 -0.00019 -0.00040 1.90955 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 1.91873 0.00007 0.00032 0.00028 0.00060 1.91933 A18 1.91915 0.00002 0.00007 0.00003 0.00009 1.91925 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 2.12622 0.00000 0.00006 -0.00005 0.00000 2.12623 A23 2.12682 0.00003 0.00007 0.00007 0.00015 2.12697 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 -2.18344 -0.00002 0.00011 -0.00173 -0.00161 -2.18506 D6 -0.11609 -0.00001 0.00009 -0.00166 -0.00157 -0.11766 D7 2.00316 -0.00001 0.00022 -0.00151 -0.00129 2.00186 D8 0.97518 0.00000 0.00053 -0.00079 -0.00027 0.97492 D9 3.04254 0.00001 0.00050 -0.00073 -0.00022 3.04231 D10 -1.12140 0.00002 0.00063 -0.00058 0.00005 -1.12135 D11 -1.02798 0.00001 -0.00080 0.00018 -0.00062 -1.02860 D12 1.01741 -0.00003 -0.00097 0.00003 -0.00094 1.01648 D13 -3.14035 -0.00004 -0.00111 -0.00005 -0.00116 -3.14151 D14 -3.14117 0.00002 -0.00075 0.00038 -0.00037 -3.14154 D15 -1.09578 -0.00002 -0.00092 0.00024 -0.00069 -1.09646 D16 1.02965 -0.00003 -0.00107 0.00016 -0.00091 1.02873 D17 1.09673 0.00004 -0.00038 0.00023 -0.00015 1.09657 D18 -3.14107 0.00001 -0.00055 0.00008 -0.00047 -3.14154 D19 -1.01565 0.00000 -0.00070 0.00000 -0.00070 -1.01634 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 -0.97569 0.00004 -0.00042 0.00223 0.00181 -0.97388 D23 2.18455 0.00002 -0.00104 0.00201 0.00097 2.18551 D24 -3.04262 -0.00002 -0.00059 0.00195 0.00136 -3.04127 D25 0.11761 -0.00004 -0.00122 0.00173 0.00052 0.11813 D26 -0.02044 0.00006 0.00141 0.00027 0.00168 -0.01876 D27 3.12576 0.00000 0.00063 -0.00039 0.00025 3.12601 D28 3.14052 0.00005 0.00077 0.00004 0.00081 3.14133 D29 0.00354 -0.00001 -0.00001 -0.00061 -0.00063 0.00291 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003927 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.128111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441560 -1.090729 4.046802 2 6 0 0.661840 -0.036440 3.933823 3 1 0 2.470729 -1.070075 3.738176 4 1 0 1.085772 -2.017563 4.454891 5 1 0 -0.364649 -0.095640 4.254119 6 6 0 1.085961 1.290282 3.353600 7 1 0 0.887130 2.086352 4.064354 8 1 0 2.152392 1.283796 3.155098 9 6 0 0.318616 1.604368 2.040666 10 1 0 0.517418 0.808250 1.329935 11 1 0 -0.747811 1.610913 2.239160 12 6 0 0.742805 2.931051 1.460357 13 1 0 1.769045 2.989799 1.139156 14 6 0 -0.036671 3.985547 1.347743 15 1 0 -1.065653 3.965237 1.657018 16 1 0 0.319165 4.912264 0.939432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316150 0.000000 3 H 1.074647 2.092548 0.000000 4 H 1.073379 2.091907 1.824696 0.000000 5 H 2.072576 1.076928 3.042217 2.416158 0.000000 6 C 2.505233 1.508884 2.763470 3.486356 2.199087 7 H 3.225142 2.138700 3.546436 4.127237 2.522706 8 H 2.634158 2.138032 2.445819 3.704876 3.073464 9 C 3.542475 2.528655 3.829592 4.419886 2.873369 10 H 3.441151 2.741276 3.625349 4.251305 3.185264 11 H 3.919156 2.751867 4.449016 4.630046 2.668182 12 C 4.832460 3.864013 4.917640 5.794276 4.265257 13 H 5.021191 4.265465 4.871329 6.044388 4.876020 14 C 5.936216 4.832402 6.128665 6.852122 5.021023 15 H 6.128619 4.917468 6.495505 6.946266 4.871043 16 H 6.852112 5.794263 6.946263 7.808242 6.044324 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084767 1.752635 0.000000 9 C 1.552825 2.156579 2.169668 0.000000 10 H 2.156575 3.040934 2.496098 1.085571 0.000000 11 H 2.169678 2.496079 3.058942 1.084763 1.752645 12 C 2.528685 2.741377 2.751823 1.508901 2.138713 13 H 2.873799 3.186029 2.668600 2.199064 2.522325 14 C 3.542346 3.440978 3.918926 2.505272 3.225298 15 H 3.829258 3.624754 4.448616 2.763529 3.546782 16 H 4.419834 4.251295 4.629868 3.486387 4.127315 11 12 13 14 15 11 H 0.000000 12 C 2.138045 0.000000 13 H 3.073418 1.076935 0.000000 14 C 2.634242 1.316141 2.072591 0.000000 15 H 2.445967 2.092544 3.042232 1.074648 0.000000 16 H 3.704949 2.091899 2.416177 1.073379 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 6 0 1.870243 0.454090 -0.169082 3 1 0 2.975201 -1.293378 0.153687 4 1 0 3.873055 0.274700 0.407667 5 1 0 1.890163 1.530826 -0.165136 6 6 0 0.543951 -0.169933 -0.527238 7 1 0 0.210272 0.196991 -1.492876 8 1 0 0.649490 -1.246967 -0.601920 9 6 0 -0.543971 0.170040 0.527328 10 1 0 -0.210244 -0.196845 1.492981 11 1 0 -0.649563 1.247068 0.601982 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 -2.975072 1.293261 -0.154737 16 1 0 -3.873020 -0.274922 -0.407732 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070922 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 213.0939565271 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2T.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 -0.000011225 -0.000004574 0.000002478 2 6 -0.000000815 -0.000019132 -0.000035175 3 1 0.000006572 0.000001680 0.000005128 4 1 0.000002014 0.000000993 -0.000000384 5 1 -0.000000880 0.000007180 0.000017778 6 6 0.000020281 -0.000005751 0.000041851 7 1 -0.000002785 0.000010097 -0.000006470 8 1 -0.000004498 0.000007504 -0.000005595 9 6 -0.000017024 0.000011779 -0.000039937 10 1 -0.000000752 0.000000737 0.000010610 11 1 0.000002352 -0.000007603 0.000010101 12 6 0.000004634 -0.000021368 -0.000016827 13 1 0.000002085 0.000006684 0.000006327 14 6 0.000009008 0.000016319 0.000018653 15 1 -0.000006038 -0.000002285 -0.000005406 16 1 -0.000002928 -0.000002258 -0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041851 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 0.000021268 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=-8.34994108D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85247 0.10477 0.03935 0.00420 -0.00078 Iteration 1 RMS(Cart)= 0.00034824 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 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R2 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R3 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 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 2.05140 0.00000 0.00002 -0.00001 0.00001 2.05141 R7 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R8 2.93441 0.00002 -0.00003 0.00010 0.00007 2.93449 R9 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R10 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 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 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.12622 0.00000 0.00002 -0.00003 -0.00001 2.12622 A2 2.12697 0.00000 -0.00002 0.00004 0.00002 2.12699 A3 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 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 1.91935 0.00001 0.00001 0.00007 0.00008 1.91943 A8 1.91925 0.00001 0.00001 0.00009 0.00009 1.91934 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 1.89099 0.00000 0.00000 -0.00008 -0.00007 1.89092 A12 1.90953 0.00000 -0.00003 -0.00003 -0.00006 1.90947 A13 1.89097 0.00000 0.00003 -0.00009 -0.00006 1.89091 A14 1.90955 -0.00001 0.00003 -0.00013 -0.00010 1.90945 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 1.91933 0.00001 -0.00003 0.00014 0.00011 1.91944 A18 1.91925 0.00001 0.00000 0.00008 0.00009 1.91933 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 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A23 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 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 -2.18506 0.00000 -0.00021 -0.00039 -0.00060 -2.18566 D6 -0.11766 0.00001 -0.00022 -0.00027 -0.00049 -0.11815 D7 2.00186 0.00000 -0.00024 -0.00029 -0.00053 2.00133 D8 0.97492 -0.00001 -0.00032 -0.00075 -0.00107 0.97385 D9 3.04231 0.00000 -0.00032 -0.00063 -0.00095 3.04136 D10 -1.12135 -0.00001 -0.00034 -0.00066 -0.00099 -1.12234 D11 -1.02860 0.00000 -0.00005 -0.00003 -0.00008 -1.02868 D12 1.01648 0.00000 -0.00004 -0.00011 -0.00015 1.01632 D13 -3.14151 0.00000 -0.00003 -0.00012 -0.00015 3.14152 D14 -3.14154 0.00000 -0.00008 -0.00002 -0.00010 3.14155 D15 -1.09646 -0.00001 -0.00006 -0.00011 -0.00017 -1.09663 D16 1.02873 0.00000 -0.00005 -0.00012 -0.00017 1.02857 D17 1.09657 0.00000 -0.00005 0.00001 -0.00004 1.09654 D18 -3.14154 0.00000 -0.00003 -0.00007 -0.00011 3.14154 D19 -1.01634 0.00000 -0.00002 -0.00008 -0.00010 -1.01644 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 -0.97388 0.00000 -0.00062 0.00045 -0.00017 -0.97405 D23 2.18551 0.00001 -0.00062 0.00081 0.00018 2.18570 D24 -3.04127 -0.00001 -0.00058 0.00027 -0.00031 -3.04158 D25 0.11813 0.00000 -0.00059 0.00063 0.00004 0.11817 D26 -0.01876 -0.00001 0.00001 -0.00029 -0.00028 -0.01904 D27 3.12601 0.00000 0.00010 -0.00017 -0.00007 3.12594 D28 3.14133 0.00000 0.00000 0.00009 0.00009 3.14142 D29 0.00291 0.00001 0.00009 0.00021 0.00030 0.00321 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001550 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.283124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -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) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8236 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8667 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6772 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8076 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5069 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9708 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9647 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.351 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7137 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3458 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4082 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3447 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4092 -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) 109.9698 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9647 -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) 121.8239 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8666 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3092 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0021 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 1.0918 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1918 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.0979 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -125.1945 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.7415 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 114.6983 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 55.8587 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.3116 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -64.2486 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.9343 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.2398 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 180.0045 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0032 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8227 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.942 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8291 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0032 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.232 -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) -55.7993 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2207 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2517 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.7683 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0747 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1072 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9849 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441560 -1.090729 4.046802 2 6 0 0.661840 -0.036440 3.933823 3 1 0 2.470729 -1.070075 3.738176 4 1 0 1.085772 -2.017563 4.454891 5 1 0 -0.364649 -0.095640 4.254119 6 6 0 1.085961 1.290282 3.353600 7 1 0 0.887130 2.086352 4.064354 8 1 0 2.152392 1.283796 3.155098 9 6 0 0.318616 1.604368 2.040666 10 1 0 0.517418 0.808250 1.329935 11 1 0 -0.747811 1.610913 2.239160 12 6 0 0.742805 2.931051 1.460357 13 1 0 1.769045 2.989799 1.139156 14 6 0 -0.036671 3.985547 1.347743 15 1 0 -1.065653 3.965237 1.657018 16 1 0 0.319165 4.912264 0.939432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316150 0.000000 3 H 1.074647 2.092548 0.000000 4 H 1.073379 2.091907 1.824696 0.000000 5 H 2.072576 1.076928 3.042217 2.416158 0.000000 6 C 2.505233 1.508884 2.763470 3.486356 2.199087 7 H 3.225142 2.138700 3.546436 4.127237 2.522706 8 H 2.634158 2.138032 2.445819 3.704876 3.073464 9 C 3.542475 2.528655 3.829592 4.419886 2.873369 10 H 3.441151 2.741276 3.625349 4.251305 3.185264 11 H 3.919156 2.751867 4.449016 4.630046 2.668182 12 C 4.832460 3.864013 4.917640 5.794276 4.265257 13 H 5.021191 4.265465 4.871329 6.044388 4.876020 14 C 5.936216 4.832402 6.128665 6.852122 5.021023 15 H 6.128619 4.917468 6.495505 6.946266 4.871043 16 H 6.852112 5.794263 6.946263 7.808242 6.044324 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084767 1.752635 0.000000 9 C 1.552825 2.156579 2.169668 0.000000 10 H 2.156575 3.040934 2.496098 1.085571 0.000000 11 H 2.169678 2.496079 3.058942 1.084763 1.752645 12 C 2.528685 2.741377 2.751823 1.508901 2.138713 13 H 2.873799 3.186029 2.668600 2.199064 2.522325 14 C 3.542346 3.440978 3.918926 2.505272 3.225298 15 H 3.829258 3.624754 4.448616 2.763529 3.546782 16 H 4.419834 4.251295 4.629868 3.486387 4.127315 11 12 13 14 15 11 H 0.000000 12 C 2.138045 0.000000 13 H 3.073418 1.076935 0.000000 14 C 2.634242 1.316141 2.072591 0.000000 15 H 2.445967 2.092544 3.042232 1.074648 0.000000 16 H 3.704949 2.091899 2.416177 1.073379 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 6 0 1.870243 0.454090 -0.169082 3 1 0 2.975201 -1.293378 0.153687 4 1 0 3.873055 0.274700 0.407667 5 1 0 1.890163 1.530826 -0.165136 6 6 0 0.543951 -0.169933 -0.527238 7 1 0 0.210272 0.196991 -1.492876 8 1 0 0.649490 -1.246967 -0.601920 9 6 0 -0.543971 0.170040 0.527328 10 1 0 -0.210244 -0.196845 1.492981 11 1 0 -0.649563 1.247068 0.601982 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 -2.975072 1.293261 -0.154737 16 1 0 -3.873020 -0.274922 -0.407732 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070922 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 0.544583 0.399802 0.396009 -0.040982 -0.080092 2 C 0.544583 5.268836 -0.054803 -0.051142 0.398237 0.273827 3 H 0.399802 -0.054803 0.469529 -0.021668 0.002310 -0.001950 4 H 0.396009 -0.051142 -0.021668 0.466154 -0.002115 0.002628 5 H -0.040982 0.398237 0.002310 -0.002115 0.459310 -0.040150 6 C -0.080092 0.273827 -0.001950 0.002628 -0.040150 5.462934 7 H 0.000948 -0.045523 0.000058 -0.000059 -0.000551 0.382651 8 H 0.001785 -0.049640 0.002263 0.000055 0.002211 0.391656 9 C 0.000763 -0.082159 0.000056 -0.000070 -0.000139 0.234589 10 H 0.000916 0.000961 0.000061 -0.000010 0.000209 -0.049127 11 H 0.000182 -0.000107 0.000003 0.000000 0.001405 -0.043497 12 C -0.000055 0.004458 -0.000001 0.000001 -0.000032 -0.082155 13 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000137 14 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000948 0.001785 0.000763 0.000916 0.000182 -0.000055 2 C -0.045523 -0.049640 -0.082159 0.000961 -0.000107 0.004458 3 H 0.000058 0.002263 0.000056 0.000061 0.000003 -0.000001 4 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 5 H -0.000551 0.002211 -0.000139 0.000209 0.001405 -0.000032 6 C 0.382651 0.391656 0.234589 -0.049127 -0.043497 -0.082155 7 H 0.500991 -0.022577 -0.049124 0.003367 -0.001046 0.000959 8 H -0.022577 0.499277 -0.043497 -0.001045 0.002813 -0.000106 9 C -0.049124 -0.043497 5.462937 0.382655 0.391655 0.273838 10 H 0.003367 -0.001045 0.382655 0.500992 -0.022577 -0.045516 11 H -0.001046 0.002813 0.391655 -0.022577 0.499279 -0.049638 12 C 0.000959 -0.000106 0.273838 -0.045516 -0.049638 5.268814 13 H 0.000209 0.001403 -0.040154 -0.000553 0.002211 0.398238 14 C 0.000917 0.000182 -0.080086 0.000950 0.001785 0.544580 15 H 0.000062 0.000003 -0.001950 0.000058 0.002263 -0.054804 16 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 C -0.000032 -0.000055 -0.000001 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.000209 0.000917 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040154 -0.080086 -0.001950 0.002628 10 H -0.000553 0.000950 0.000058 -0.000059 11 H 0.002211 0.001785 0.002263 0.000055 12 C 0.398238 0.544580 -0.054804 -0.051141 13 H 0.459311 -0.040981 0.002310 -0.002116 14 C -0.040981 5.195543 0.399802 0.396010 15 H 0.002310 0.399802 0.469528 -0.021668 16 H -0.002116 0.396010 -0.021668 0.466150 Mulliken charges: 1 1 C -0.419409 2 C -0.207443 3 H 0.204341 4 H 0.210217 5 H 0.220286 6 C -0.451926 7 H 0.228727 8 H 0.215216 9 C -0.451943 10 H 0.228718 11 H 0.215214 12 C -0.207438 13 H 0.220289 14 C -0.419411 15 H 0.204342 16 H 0.210221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004851 2 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= -0.0006 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= 2.130939565271D+02 E-N=-9.643628980950D+02 KE= 2.312829489631D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RHF|3-21G|C6H10|OC113|01-Mar-2016| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.4415597854,-1.0907285242,4.046802028|C,0.661840283 9,-0.036440051,3.9338233507|H,2.4707287622,-1.0700748458,3.7381762536| H,1.0857724262,-2.0175626607,4.4548908589|H,-0.3646486744,-0.095639742 1,4.2541186122|C,1.0859614873,1.2902823907,3.3535999311|H,0.8871298901 ,2.0863515028,4.0643544572|H,2.1523917856,1.283796426,3.1550981561|C,0 .3186163146,1.604367509,2.0406655686|H,0.5174175857,0.8082497401,1.329 9350219|H,-0.7478113196,1.6109133546,2.2391601074|C,0.742805338,2.9310 506851,1.4603567085|H,1.7690445791,2.9897988753,1.1391555831|C,-0.0366 710319,3.9855468154,1.3477430587|H,-1.0656534571,3.9652369574,1.657018 0215|H,0.3191653546,4.9122640773,0.9394319225||Version=EM64W-G09RevD.0 1|State=1-A|HF=-231.6925353|RMSD=3.879e-009|RMSF=1.339e-005|Dipole=-0. 0000292,-0.0000229,-0.0001311|Quadrupole=1.6721016,0.5065086,-2.178610 2,-0.2382853,-1.4236142,-0.5756808|PG=C01 [X(C6H10)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 15:16:55 2016.