Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6640. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\anti1.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 -4.26764 1.97313 -0.23531 H -3.69947 1.26078 -0.79624 H -5.30858 1.80403 -0.05438 C -3.66884 3.08954 0.24598 H -4.237 3.80189 0.80691 C -2.17066 3.33293 -0.01442 H -1.98246 4.38538 -0.05727 H -1.59603 2.89981 0.77749 C -1.77036 2.68496 -1.35288 H -1.95856 1.63251 -1.31003 H -2.34499 3.11808 -2.14479 C -0.27218 2.92835 -1.61328 H 0.2006 3.80981 -1.23328 C 0.44742 2.02612 -2.32372 H -0.02536 1.14466 -2.70373 H 1.48837 2.19523 -2.50465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.267636 1.973133 -0.235309 2 1 0 -3.699472 1.260779 -0.796238 3 1 0 -5.308583 1.804025 -0.054385 4 6 0 -3.668839 3.089541 0.245982 5 1 0 -4.237003 3.801894 0.806912 6 6 0 -2.170655 3.332931 -0.014415 7 1 0 -1.982459 4.385378 -0.057269 8 1 0 -1.596030 2.899807 0.777487 9 6 0 -1.770364 2.684957 -1.352884 10 1 0 -1.958560 1.632510 -1.310030 11 1 0 -2.344989 3.118081 -2.144786 12 6 0 -0.272181 2.928347 -1.613281 13 1 0 0.200601 3.809809 -1.233277 14 6 0 0.447424 2.026122 -2.323723 15 1 0 -0.025357 1.144660 -2.703726 16 1 0 1.488370 2.195231 -2.504648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 2.827019 2.461624 3.870546 2.514809 3.463607 10 H 2.569607 1.852819 3.581719 2.732978 3.791962 11 H 2.941697 2.665103 3.857383 2.732978 3.572092 12 C 4.333003 3.898034 5.390696 3.875582 4.726546 13 H 4.932997 4.679650 5.980306 4.204707 4.884134 14 C 5.157138 4.485053 6.191190 4.967682 5.907461 15 H 4.977588 4.141390 5.946952 5.075263 6.092900 16 H 6.191190 5.541260 7.235702 5.912914 6.806445 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 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203142 2.691159 2.432624 16 H 4.569911 4.778395 4.558767 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 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 -2.323172 0.933132 -0.067649 2 1 0 -1.526075 1.620960 -0.258511 3 1 0 -3.321436 1.294629 0.065355 4 6 0 -2.068387 -0.395883 0.005631 5 1 0 -2.865484 -1.083712 0.196492 6 6 0 -0.631633 -0.916169 -0.185793 7 1 0 -0.498164 -1.812576 0.383012 8 1 0 -0.462157 -1.122656 -1.221911 9 6 0 0.369104 0.150889 0.295363 10 1 0 0.235635 1.047297 -0.273442 11 1 0 0.199627 0.357376 1.331481 12 6 0 1.805857 -0.369396 0.103939 13 1 0 2.007024 -1.418722 0.161798 14 6 0 2.815415 0.501767 -0.137795 15 1 0 2.614248 1.551093 -0.195654 16 1 0 3.813678 0.140270 -0.270798 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617413 1.6285621 1.4529472 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 215.3561399054 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= 8.12D-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=4722648. 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) = -231.676245360 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17837 -11.17684 -11.16662 -11.16483 -11.15942 Alpha occ. eigenvalues -- -11.15938 -1.09753 -1.04007 -0.96518 -0.87011 Alpha occ. eigenvalues -- -0.76562 -0.74681 -0.65289 -0.64340 -0.60508 Alpha occ. eigenvalues -- -0.58615 -0.55444 -0.52287 -0.50696 -0.48367 Alpha occ. eigenvalues -- -0.45820 -0.35381 -0.35253 Alpha virt. eigenvalues -- 0.17755 0.18248 0.28206 0.28798 0.30183 Alpha virt. eigenvalues -- 0.32502 0.33648 0.34346 0.36789 0.38164 Alpha virt. eigenvalues -- 0.39602 0.43018 0.43589 0.49323 0.53074 Alpha virt. eigenvalues -- 0.57775 0.58397 0.89457 0.90030 0.94079 Alpha virt. eigenvalues -- 0.96793 0.98405 0.99378 1.01581 1.05699 Alpha virt. eigenvalues -- 1.08613 1.09675 1.10087 1.10208 1.13050 Alpha virt. eigenvalues -- 1.20055 1.22870 1.27067 1.32608 1.33645 Alpha virt. eigenvalues -- 1.37586 1.38703 1.40435 1.40699 1.44927 Alpha virt. eigenvalues -- 1.46175 1.49151 1.61728 1.65024 1.69304 Alpha virt. eigenvalues -- 1.74980 1.80050 2.02140 2.04242 2.17766 Alpha virt. eigenvalues -- 2.59994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243623 0.399570 0.394601 0.533238 -0.039961 -0.084850 2 H 0.399570 0.461821 -0.018608 -0.054195 0.001874 -0.001725 3 H 0.394601 -0.018608 0.459017 -0.048936 -0.001482 0.002516 4 C 0.533238 -0.054195 -0.048936 5.278377 0.402341 0.275070 5 H -0.039961 0.001874 -0.001482 0.402341 0.442808 -0.031009 6 C -0.084850 -0.001725 0.002516 0.275070 -0.031009 5.450774 7 H 0.002799 0.000043 -0.000041 -0.045000 -0.001683 0.387801 8 H -0.000711 0.000158 -0.000065 -0.042273 0.000663 0.382919 9 C -0.015879 -0.001484 0.000206 -0.076445 0.002041 0.245633 10 H -0.002806 0.002135 0.000034 -0.002129 -0.000009 -0.043397 11 H 0.001930 -0.000320 -0.000050 0.000536 0.000006 -0.047112 12 C 0.000239 0.000127 -0.000001 0.004778 -0.000029 -0.080681 13 H -0.000005 -0.000002 0.000000 0.000019 -0.000001 -0.002372 14 C -0.000002 -0.000015 0.000000 -0.000078 0.000000 0.003020 15 H -0.000002 -0.000001 0.000000 0.000000 0.000000 0.000019 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C 0.002799 -0.000711 -0.015879 -0.002806 0.001930 0.000239 2 H 0.000043 0.000158 -0.001484 0.002135 -0.000320 0.000127 3 H -0.000041 -0.000065 0.000206 0.000034 -0.000050 -0.000001 4 C -0.045000 -0.042273 -0.076445 -0.002129 0.000536 0.004778 5 H -0.001683 0.000663 0.002041 -0.000009 0.000006 -0.000029 6 C 0.387801 0.382919 0.245633 -0.043397 -0.047112 -0.080681 7 H 0.505426 -0.024714 -0.043204 0.003123 -0.001900 -0.002211 8 H -0.024714 0.487066 -0.045344 -0.001703 0.003203 0.001235 9 C -0.043204 -0.045344 5.455602 0.391769 0.383802 0.272978 10 H 0.003123 -0.001703 0.391769 0.489771 -0.022736 -0.047217 11 H -0.001900 0.003203 0.383802 -0.022736 0.485281 -0.043892 12 C -0.002211 0.001235 0.272978 -0.047217 -0.043892 5.282018 13 H 0.001590 0.000510 -0.032511 0.001719 0.001033 0.398150 14 C 0.000077 0.000115 -0.085174 0.000597 -0.001390 0.540816 15 H 0.000001 0.000008 -0.001527 0.001609 0.000269 -0.054140 16 H 0.000000 -0.000003 0.002684 0.000054 -0.000057 -0.051050 13 14 15 16 1 C -0.000005 -0.000002 -0.000002 0.000000 2 H -0.000002 -0.000015 -0.000001 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000019 -0.000078 0.000000 0.000000 5 H -0.000001 0.000000 0.000000 0.000000 6 C -0.002372 0.003020 0.000019 -0.000074 7 H 0.001590 0.000077 0.000001 0.000000 8 H 0.000510 0.000115 0.000008 -0.000003 9 C -0.032511 -0.085174 -0.001527 0.002684 10 H 0.001719 0.000597 0.001609 0.000054 11 H 0.001033 -0.001390 0.000269 -0.000057 12 C 0.398150 0.540816 -0.054140 -0.051050 13 H 0.447660 -0.038837 0.001989 -0.001299 14 C -0.038837 5.213097 0.400207 0.393539 15 H 0.001989 0.400207 0.464062 -0.019014 16 H -0.001299 0.393539 -0.019014 0.465518 Mulliken charges: 1 1 C -0.431784 2 H 0.210621 3 H 0.212809 4 C -0.225304 5 H 0.224441 6 C -0.456533 7 H 0.217894 8 H 0.238935 9 C -0.453147 10 H 0.229185 11 H 0.241396 12 C -0.221119 13 H 0.222356 14 C -0.425973 15 H 0.206520 16 H 0.209702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008354 4 C -0.000862 6 C 0.000296 9 C 0.017435 12 C 0.001237 14 C -0.009752 Electronic spatial extent (au): = 836.7663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1241 Y= -0.3025 Z= 0.0424 Tot= 0.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5785 YY= -36.2312 ZZ= -42.2352 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4365 YY= 2.7837 ZZ= -3.2202 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8543 YYY= 0.4378 ZZZ= 0.5592 XYY= 0.3133 XXY= -1.8979 XXZ= 0.2078 XZZ= -0.4036 YZZ= -1.2341 YYZ= -0.1640 XYZ= -0.1906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.3390 YYYY= -169.1530 ZZZZ= -62.8023 XXXY= -4.5178 XXXZ= -19.2150 YYYX= 0.7908 YYYZ= -3.7662 ZZZX= -0.0727 ZZZY= 1.2597 XXYY= -170.5602 XXZZ= -188.1967 YYZZ= -41.2484 XXYZ= -2.4308 YYXZ= -1.0021 ZZXY= 1.3280 N-N= 2.153561399054D+02 E-N=-9.687875159200D+02 KE= 2.311442893147D+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 0.014444021 0.044677044 0.022543128 2 1 -0.009482997 -0.003542466 0.001126957 3 1 -0.001469306 -0.004548415 -0.001656734 4 6 -0.006132521 -0.044684311 -0.021489121 5 1 0.000940922 0.002755198 0.002390199 6 6 -0.030043008 -0.006614467 -0.007814855 7 1 0.003395349 0.009704877 0.001256430 8 1 0.006961089 -0.001622800 0.008784887 9 6 0.032415402 0.019209637 0.011823706 10 1 0.003925990 -0.005413208 -0.004007008 11 1 -0.007048746 0.003384497 -0.006540837 12 6 0.010155500 -0.050066324 -0.031878173 13 1 -0.002140773 0.003985784 0.001535852 14 6 -0.021509768 0.040286714 0.029684938 15 1 0.003339834 -0.003439227 -0.002178476 16 1 0.002249012 -0.004072535 -0.003580893 ------------------------------------------------------------------- Cartesian Forces: Max 0.050066324 RMS 0.017676248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042816453 RMS 0.011218102 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=-2.81638350D-02 EMin= 2.36824061D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.21005454 RMS(Int)= 0.01241055 Iteration 2 RMS(Cart)= 0.01848523 RMS(Int)= 0.00061438 Iteration 3 RMS(Cart)= 0.00020118 RMS(Int)= 0.00060982 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00327 0.00000 -0.00794 -0.00794 2.01407 R2 2.02201 0.00187 0.00000 0.00454 0.00454 2.02654 R3 2.56096 -0.03950 0.00000 -0.06771 -0.06771 2.49325 R4 2.02201 0.00259 0.00000 0.00629 0.00629 2.02829 R5 2.91018 0.00299 0.00000 0.00928 0.00928 2.91946 R6 2.02201 0.01009 0.00000 0.02451 0.02451 2.04652 R7 2.02201 0.01090 0.00000 0.02647 0.02647 2.04848 R8 2.91018 0.00840 0.00000 0.02606 0.02606 2.93624 R9 2.02201 0.00447 0.00000 0.01087 0.01087 2.03287 R10 2.02201 0.01000 0.00000 0.02428 0.02428 2.04629 R11 2.91018 -0.00871 0.00000 -0.02704 -0.02704 2.88314 R12 2.02201 0.00288 0.00000 0.00700 0.00700 2.02901 R13 2.56096 -0.04282 0.00000 -0.07339 -0.07339 2.48756 R14 2.02201 0.00213 0.00000 0.00518 0.00518 2.02718 R15 2.02201 0.00215 0.00000 0.00522 0.00522 2.02723 A1 2.09440 -0.00964 0.00000 -0.04986 -0.04989 2.04450 A2 2.09440 0.00983 0.00000 0.05083 0.05080 2.14519 A3 2.09440 -0.00019 0.00000 -0.00097 -0.00100 2.09339 A4 2.09440 -0.01569 0.00000 -0.05821 -0.05833 2.03607 A5 2.09440 0.03660 0.00000 0.14347 0.14336 2.23775 A6 2.09440 -0.02092 0.00000 -0.08525 -0.08536 2.00903 A7 1.91063 -0.01121 0.00000 -0.04585 -0.04530 1.86533 A8 1.91063 -0.00909 0.00000 -0.01679 -0.01963 1.89101 A9 1.91063 0.03520 0.00000 0.15096 0.15003 2.06066 A10 1.91063 0.00302 0.00000 -0.03070 -0.03270 1.87793 A11 1.91063 -0.00992 0.00000 -0.04158 -0.04100 1.86963 A12 1.91063 -0.00801 0.00000 -0.01604 -0.01869 1.89194 A13 1.91063 0.00214 0.00000 0.02290 0.02324 1.93387 A14 1.91063 -0.00348 0.00000 -0.01177 -0.01175 1.89888 A15 1.91063 0.00847 0.00000 0.03605 0.03601 1.94665 A16 1.91063 0.00052 0.00000 -0.00776 -0.00798 1.90265 A17 1.91063 -0.00643 0.00000 -0.03714 -0.03763 1.87301 A18 1.91063 -0.00122 0.00000 -0.00228 -0.00241 1.90822 A19 2.09440 -0.01142 0.00000 -0.04937 -0.04937 2.04502 A20 2.09440 0.01548 0.00000 0.06066 0.06066 2.15505 A21 2.09440 -0.00406 0.00000 -0.01130 -0.01130 2.08309 A22 2.09440 0.00278 0.00000 0.01437 0.01437 2.10876 A23 2.09440 0.00411 0.00000 0.02123 0.02123 2.11562 A24 2.09440 -0.00689 0.00000 -0.03560 -0.03560 2.05880 D1 -3.14159 0.00107 0.00000 0.02275 0.02286 -3.11873 D2 0.00000 -0.00014 0.00000 -0.00630 -0.00641 -0.00641 D3 0.00000 0.00019 0.00000 0.00715 0.00727 0.00727 D4 -3.14159 -0.00102 0.00000 -0.02190 -0.02201 3.11959 D5 2.61799 0.00486 0.00000 0.06016 0.05940 2.67739 D6 -1.57080 -0.00387 0.00000 -0.01580 -0.01588 -1.58667 D7 0.52360 0.00231 0.00000 0.04672 0.04733 0.57093 D8 -0.52360 0.00365 0.00000 0.03111 0.03050 -0.49310 D9 1.57080 -0.00507 0.00000 -0.04485 -0.04477 1.52602 D10 -2.61799 0.00111 0.00000 0.01767 0.01844 -2.59956 D11 -1.04720 -0.00244 0.00000 -0.04435 -0.04470 -1.09190 D12 1.04720 -0.00263 0.00000 -0.04705 -0.04762 0.99958 D13 3.14159 -0.00106 0.00000 -0.03497 -0.03571 3.10588 D14 3.14159 -0.00419 0.00000 -0.05518 -0.05455 3.08705 D15 -1.04720 -0.00438 0.00000 -0.05788 -0.05746 -1.10466 D16 1.04720 -0.00282 0.00000 -0.04580 -0.04556 1.00164 D17 1.04720 0.00309 0.00000 0.01771 0.01804 1.06524 D18 3.14159 0.00290 0.00000 0.01501 0.01512 -3.12647 D19 -1.04720 0.00446 0.00000 0.02709 0.02703 -1.02017 D20 -0.52360 0.00034 0.00000 -0.02040 -0.02066 -0.54426 D21 2.61799 0.00060 0.00000 -0.01403 -0.01434 2.60366 D22 -2.61799 -0.00353 0.00000 -0.04778 -0.04736 -2.66536 D23 0.52360 -0.00327 0.00000 -0.04141 -0.04104 0.48256 D24 1.57080 0.00052 0.00000 -0.01414 -0.01423 1.55657 D25 -1.57080 0.00078 0.00000 -0.00776 -0.00790 -1.57870 D26 0.00000 -0.00064 0.00000 -0.01221 -0.01224 -0.01225 D27 -3.14159 -0.00061 0.00000 -0.01158 -0.01161 3.12998 D28 3.14159 -0.00038 0.00000 -0.00583 -0.00579 3.13580 D29 0.00000 -0.00034 0.00000 -0.00520 -0.00516 -0.00516 Item Value Threshold Converged? Maximum Force 0.042816 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.898870 0.001800 NO RMS Displacement 0.216433 0.001200 NO Predicted change in Energy=-1.577508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.501632 2.031087 -0.081150 2 1 0 -4.175133 1.187435 -0.644691 3 1 0 -5.523767 2.036839 0.243276 4 6 0 -3.704465 3.033484 0.235805 5 1 0 -4.132899 3.821756 0.824956 6 6 0 -2.207509 3.208269 -0.103796 7 1 0 -2.011887 4.273244 -0.123554 8 1 0 -1.622529 2.782525 0.703428 9 6 0 -1.689321 2.622993 -1.446631 10 1 0 -1.805711 1.553763 -1.467590 11 1 0 -2.259463 3.055920 -2.259080 12 6 0 -0.207712 2.922630 -1.653493 13 1 0 0.171198 3.835374 -1.233768 14 6 0 0.607653 2.130084 -2.316712 15 1 0 0.255435 1.210044 -2.741257 16 1 0 1.642009 2.381757 -2.449331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065800 0.000000 3 H 1.072401 1.824496 0.000000 4 C 1.319369 2.098737 2.074419 0.000000 5 H 2.040463 3.016836 2.336406 1.073326 0.000000 6 C 2.578619 2.871913 3.534158 1.544913 2.223977 7 H 3.350806 3.804397 4.179637 2.128606 2.366897 8 H 3.077248 3.298109 3.998430 2.148513 2.719692 9 C 3.181821 2.980469 4.231115 2.657047 3.545168 10 H 3.068883 2.534861 4.121209 2.948965 3.976854 11 H 3.289527 3.125265 4.237451 2.883225 3.688841 12 C 4.658848 4.446236 5.713387 3.976055 4.728449 13 H 5.139973 5.123396 6.152154 4.221780 4.771140 14 C 5.577843 5.153570 6.645038 5.091741 5.933351 15 H 5.511803 4.901636 6.556691 5.279075 6.228675 16 H 6.593602 6.206632 7.662731 6.018263 6.792946 6 7 8 9 10 6 C 0.000000 7 H 1.082973 0.000000 8 H 1.084006 1.748640 0.000000 9 C 1.553793 2.139606 2.157004 0.000000 10 H 2.181460 3.040480 2.501346 1.075750 0.000000 11 H 2.161286 2.470556 3.042513 1.082849 1.757504 12 C 2.546043 2.723954 2.752529 1.525693 2.112334 13 H 2.707090 2.488004 2.842301 2.230854 3.027968 14 C 3.739600 4.032997 3.810595 2.505212 2.622494 15 H 4.124948 4.623453 4.226737 2.730303 2.447180 16 H 4.582952 4.726301 4.556064 3.487315 3.679153 11 12 13 14 15 11 H 0.000000 12 C 2.143405 0.000000 13 H 2.750805 1.073706 0.000000 14 C 3.013445 1.316361 2.066706 0.000000 15 H 3.156654 2.081030 3.028527 1.072739 0.000000 16 H 3.963859 2.085035 2.398725 1.072763 1.838674 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 -2.632560 0.792757 -0.061745 2 1 0 -2.068078 1.677563 -0.247235 3 1 0 -3.691893 0.905159 0.061639 4 6 0 -2.085685 -0.406238 0.002083 5 1 0 -2.751408 -1.230718 0.172597 6 6 0 -0.599263 -0.789207 -0.172965 7 1 0 -0.441992 -1.702866 0.386787 8 1 0 -0.425253 -1.011936 -1.219475 9 6 0 0.477816 0.226892 0.297904 10 1 0 0.409698 1.142843 -0.262125 11 1 0 0.319232 0.442316 1.347192 12 6 0 1.888195 -0.321118 0.102320 13 1 0 2.017258 -1.383772 0.185712 14 6 0 2.933245 0.437808 -0.152062 15 1 0 2.830395 1.501510 -0.245489 16 1 0 3.911553 0.014543 -0.272813 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1215381 1.4520273 1.3356322 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 212.3900125529 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= 8.79D-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\etz13\Desktop\TS\Cope\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.003738 -0.001989 -0.011492 Ang= 1.40 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=4722491. 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) = -231.685246730 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0020 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 0.006358304 0.006763842 0.002192976 2 1 0.000983141 -0.004424486 -0.004133161 3 1 -0.001086382 -0.002172565 -0.000868740 4 6 0.007298688 -0.004764768 -0.006885549 5 1 0.003199737 0.004060518 0.001262883 6 6 -0.009446018 -0.000759038 -0.000164975 7 1 0.001688679 0.001554280 0.002171201 8 1 0.000996545 0.000888425 0.002205828 9 6 0.001339316 0.004843010 0.005417121 10 1 -0.005366308 -0.005040309 -0.000938112 11 1 -0.001988851 -0.000320101 -0.001071207 12 6 -0.004143623 -0.002442786 0.000306180 13 1 -0.001261198 0.002802513 0.000368923 14 6 -0.001560179 0.002840518 0.003135535 15 1 0.002637949 -0.001949920 -0.001407468 16 1 0.000350200 -0.001879134 -0.001591436 ------------------------------------------------------------------- Cartesian Forces: Max 0.009446018 RMS 0.003477273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018026045 RMS 0.004200847 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= -9.00D-03 DEPred=-1.58D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0411D+00 Trust test= 5.71D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01237 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02686 0.03483 Eigenvalues --- 0.04121 0.05270 0.05361 0.09107 0.10030 Eigenvalues --- 0.12680 0.13310 0.15138 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21205 0.22005 Eigenvalues --- 0.22026 0.25834 0.28339 0.28519 0.34661 Eigenvalues --- 0.36436 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38859 Eigenvalues --- 0.52730 0.54469 RFO step: Lambda=-3.48183305D-03 EMin= 2.35988141D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.10035397 RMS(Int)= 0.00356424 Iteration 2 RMS(Cart)= 0.00521227 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00013287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01407 0.00599 0.00176 0.00969 0.01145 2.02552 R2 2.02654 0.00076 -0.00101 0.00313 0.00212 2.02867 R3 2.49325 -0.00323 0.01502 -0.02856 -0.01354 2.47971 R4 2.02829 0.00240 -0.00139 0.00712 0.00573 2.03402 R5 2.91946 -0.01803 -0.00206 -0.04552 -0.04758 2.87188 R6 2.04652 0.00179 -0.00544 0.01212 0.00668 2.05320 R7 2.04848 0.00183 -0.00587 0.01286 0.00699 2.05547 R8 2.93624 -0.00655 -0.00578 -0.00900 -0.01478 2.92147 R9 2.03287 0.00561 -0.00241 0.01534 0.01293 2.04580 R10 2.04629 0.00172 -0.00539 0.01189 0.00650 2.05279 R11 2.88314 -0.00410 0.00600 -0.02003 -0.01403 2.86911 R12 2.02901 0.00208 -0.00155 0.00671 0.00516 2.03417 R13 2.48756 0.00141 0.01628 -0.02391 -0.00763 2.47993 R14 2.02718 0.00136 -0.00115 0.00460 0.00345 2.03063 R15 2.02723 0.00009 -0.00116 0.00198 0.00082 2.02805 A1 2.04450 -0.00207 0.01107 -0.02458 -0.01363 2.03087 A2 2.14519 -0.00085 -0.01127 0.01117 -0.00021 2.14498 A3 2.09339 0.00293 0.00022 0.01375 0.01386 2.10725 A4 2.03607 0.00946 0.01294 0.02060 0.03336 2.06943 A5 2.23775 -0.00924 -0.03180 0.01375 -0.01822 2.21953 A6 2.00903 -0.00021 0.01894 -0.03361 -0.01484 1.99419 A7 1.86533 0.00526 0.01005 0.01089 0.02132 1.88665 A8 1.89101 0.00481 0.00435 -0.00699 -0.00256 1.88845 A9 2.06066 -0.01712 -0.03328 -0.01637 -0.04956 2.01110 A10 1.87793 -0.00334 0.00725 -0.00628 0.00123 1.87916 A11 1.86963 0.00601 0.00909 0.01954 0.02880 1.89844 A12 1.89194 0.00507 0.00415 0.00004 0.00407 1.89601 A13 1.93387 -0.00139 -0.00515 -0.00509 -0.01037 1.92350 A14 1.89888 0.00116 0.00261 -0.00512 -0.00255 1.89633 A15 1.94665 -0.00302 -0.00799 0.00384 -0.00412 1.94253 A16 1.90265 -0.00160 0.00177 -0.01665 -0.01499 1.88766 A17 1.87301 0.00400 0.00835 0.01905 0.02751 1.90052 A18 1.90822 0.00089 0.00053 0.00373 0.00428 1.91251 A19 2.04502 -0.00350 0.01095 -0.02999 -0.01904 2.02599 A20 2.15505 0.00317 -0.01346 0.03040 0.01694 2.17199 A21 2.08309 0.00032 0.00251 -0.00046 0.00204 2.08514 A22 2.10876 0.00278 -0.00319 0.01749 0.01430 2.12307 A23 2.11562 0.00110 -0.00471 0.01157 0.00686 2.12249 A24 2.05880 -0.00388 0.00790 -0.02906 -0.02117 2.03763 D1 -3.11873 -0.00116 -0.00507 -0.04247 -0.04784 3.11662 D2 -0.00641 -0.00086 0.00142 -0.01038 -0.00866 -0.01507 D3 0.00727 -0.00015 -0.00161 -0.01570 -0.01760 -0.01033 D4 3.11959 0.00015 0.00488 0.01639 0.02157 3.14116 D5 2.67739 -0.00104 -0.01318 -0.12173 -0.13460 2.54279 D6 -1.58667 0.00015 0.00352 -0.12692 -0.12336 -1.71003 D7 0.57093 -0.00170 -0.01050 -0.14521 -0.15544 0.41549 D8 -0.49310 -0.00060 -0.00677 -0.08930 -0.09617 -0.58927 D9 1.52602 0.00059 0.00993 -0.09449 -0.08493 1.44109 D10 -2.59956 -0.00126 -0.00409 -0.11278 -0.11701 -2.71657 D11 -1.09190 0.00217 0.00992 0.07985 0.08962 -1.00227 D12 0.99958 0.00008 0.01056 0.05299 0.06354 1.06312 D13 3.10588 0.00005 0.00792 0.05668 0.06460 -3.11270 D14 3.08705 0.00194 0.01210 0.06085 0.07293 -3.12321 D15 -1.10466 -0.00015 0.01275 0.03399 0.04684 -1.05782 D16 1.00164 -0.00018 0.01011 0.03768 0.04790 1.04955 D17 1.06524 0.00017 -0.00400 0.05803 0.05393 1.11917 D18 -3.12647 -0.00191 -0.00335 0.03118 0.02784 -3.09863 D19 -1.02017 -0.00195 -0.00600 0.03486 0.02891 -0.99126 D20 -0.54426 -0.00127 0.00458 -0.06338 -0.05871 -0.60297 D21 2.60366 -0.00105 0.00318 -0.05545 -0.05220 2.55146 D22 -2.66536 -0.00033 0.01051 -0.07190 -0.06146 -2.72682 D23 0.48256 -0.00011 0.00910 -0.06397 -0.05495 0.42761 D24 1.55657 -0.00116 0.00316 -0.06486 -0.06170 1.49487 D25 -1.57870 -0.00094 0.00175 -0.05693 -0.05519 -1.63389 D26 -0.01225 -0.00040 0.00272 -0.01104 -0.00834 -0.02059 D27 3.12998 -0.00044 0.00258 -0.01198 -0.00942 3.12056 D28 3.13580 -0.00017 0.00128 -0.00285 -0.00155 3.13425 D29 -0.00516 -0.00021 0.00114 -0.00379 -0.00263 -0.00779 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.363894 0.001800 NO RMS Displacement 0.099822 0.001200 NO Predicted change in Energy=-2.198084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.415926 2.030992 -0.155948 2 1 0 -4.070721 1.278974 -0.837256 3 1 0 -5.438433 1.953241 0.161686 4 6 0 -3.654587 3.011914 0.268359 5 1 0 -4.080073 3.742667 0.934321 6 6 0 -2.197539 3.261746 -0.084042 7 1 0 -2.038414 4.335934 -0.120040 8 1 0 -1.580788 2.863370 0.718467 9 6 0 -1.727770 2.644135 -1.421168 10 1 0 -1.893292 1.574277 -1.417539 11 1 0 -2.314346 3.074649 -2.227773 12 6 0 -0.253432 2.912647 -1.664832 13 1 0 0.120121 3.858251 -1.311274 14 6 0 0.560545 2.085019 -2.276933 15 1 0 0.226512 1.129642 -2.637996 16 1 0 1.592408 2.329750 -2.441622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071857 0.000000 3 H 1.073526 1.822952 0.000000 4 C 1.312205 2.097291 2.077083 0.000000 5 H 2.057016 3.034527 2.375742 1.076357 0.000000 6 C 2.537945 2.829757 3.503707 1.519734 2.193692 7 H 3.311587 3.740277 4.161337 2.125064 2.373187 8 H 3.081470 3.336217 4.002469 2.127276 2.658229 9 C 3.033629 2.773812 4.092894 2.588897 3.505486 10 H 2.857251 2.272692 3.899434 2.830409 3.874942 11 H 3.130226 2.871035 4.089864 2.833877 3.682781 12 C 4.514466 4.233847 5.580400 3.913430 4.699757 13 H 5.024876 4.943735 6.057738 4.178510 4.764209 14 C 5.409876 4.916401 6.477033 5.010487 5.881776 15 H 5.340900 4.661671 6.372451 5.201228 6.175437 16 H 6.435343 5.979059 7.506776 5.944771 6.750583 6 7 8 9 10 6 C 0.000000 7 H 1.086507 0.000000 8 H 1.087707 1.755267 0.000000 9 C 1.545973 2.156761 2.155854 0.000000 10 H 2.172172 3.054720 2.514348 1.082593 0.000000 11 H 2.155048 2.471743 3.043530 1.086290 1.756384 12 C 2.529885 2.756499 2.728447 1.518270 2.131087 13 H 2.689510 2.511273 2.828910 2.213788 3.046583 14 C 3.714900 4.058743 3.763451 2.506258 2.649666 15 H 4.116378 4.663721 4.187838 2.755644 2.486118 16 H 4.559660 4.753671 4.509999 3.487656 3.710740 11 12 13 14 15 11 H 0.000000 12 C 2.142548 0.000000 13 H 2.716732 1.076435 0.000000 14 C 3.040852 1.312324 2.066597 0.000000 15 H 3.226034 2.087223 3.035921 1.074565 0.000000 16 H 3.982880 2.085736 2.404502 1.073200 1.828796 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 -2.514785 0.831816 -0.046825 2 1 0 -1.875314 1.690078 -0.104628 3 1 0 -3.567811 1.026241 0.029278 4 6 0 -2.058509 -0.398500 -0.050683 5 1 0 -2.762067 -1.208688 0.033848 6 6 0 -0.607652 -0.839417 -0.151671 7 1 0 -0.485798 -1.738595 0.445929 8 1 0 -0.403457 -1.101240 -1.187460 9 6 0 0.432771 0.207855 0.307431 10 1 0 0.319581 1.121827 -0.261647 11 1 0 0.256271 0.437031 1.354499 12 6 0 1.849645 -0.308523 0.131460 13 1 0 1.992555 -1.363048 0.293524 14 6 0 2.879256 0.441567 -0.183914 15 1 0 2.775337 1.496521 -0.359877 16 1 0 3.866352 0.031080 -0.278246 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5223582 1.5252510 1.3908625 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 214.3722700978 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= 8.21D-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\etz13\Desktop\TS\Cope\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003394 0.001016 0.003436 Ang= 0.57 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=4722619. 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) = -231.688018143 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.003000617 -0.002340107 -0.002397150 2 1 -0.000036062 -0.000964757 -0.000055869 3 1 0.000024296 -0.001177805 -0.000279117 4 6 0.003804691 0.006853672 -0.000781461 5 1 0.000470472 -0.000965342 0.001801637 6 6 -0.002544697 -0.003629807 0.000008811 7 1 0.001408035 -0.001021834 0.000587679 8 1 0.000862643 0.002291010 0.000189914 9 6 0.001932996 0.001969805 0.002156500 10 1 -0.000929575 -0.000142983 -0.000796988 11 1 -0.000329461 -0.000362745 0.000357441 12 6 -0.004964520 0.002434489 0.001642820 13 1 -0.000747068 0.000978460 -0.000810705 14 6 0.002943036 -0.002795362 -0.000970116 15 1 0.000905369 -0.000350578 -0.000308408 16 1 0.000200462 -0.000776116 -0.000344989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006853672 RMS 0.001973538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005982189 RMS 0.001338072 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.77D-03 DEPred=-2.20D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1737D+00 Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00244 0.01252 0.01297 Eigenvalues --- 0.02678 0.02681 0.02682 0.02742 0.03768 Eigenvalues --- 0.04113 0.05283 0.05387 0.09012 0.09652 Eigenvalues --- 0.12570 0.13023 0.15378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16038 0.16335 0.21360 0.21998 Eigenvalues --- 0.22143 0.24589 0.28156 0.28540 0.31087 Eigenvalues --- 0.37098 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37847 Eigenvalues --- 0.53963 0.58029 RFO step: Lambda=-2.02416125D-03 EMin= 1.91500723D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14184209 RMS(Int)= 0.01101870 Iteration 2 RMS(Cart)= 0.01554220 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00011996 RMS(Int)= 0.00008874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02552 0.00070 0.00247 0.00152 0.00400 2.02951 R2 2.02867 -0.00002 0.00046 0.00011 0.00057 2.02924 R3 2.47971 0.00598 -0.00293 0.00945 0.00652 2.48623 R4 2.03402 0.00027 0.00124 0.00100 0.00224 2.03626 R5 2.87188 -0.00184 -0.01028 -0.00582 -0.01611 2.85577 R6 2.05320 -0.00082 0.00144 -0.00147 -0.00003 2.05317 R7 2.05547 -0.00021 0.00151 0.00045 0.00196 2.05743 R8 2.92147 -0.00148 -0.00319 -0.00434 -0.00754 2.91393 R9 2.04580 0.00028 0.00279 0.00110 0.00389 2.04969 R10 2.05279 -0.00023 0.00141 0.00030 0.00170 2.05449 R11 2.86911 -0.00158 -0.00303 -0.00708 -0.01012 2.85900 R12 2.03417 0.00033 0.00111 0.00122 0.00234 2.03651 R13 2.47993 0.00574 -0.00165 0.00858 0.00693 2.48686 R14 2.03063 0.00013 0.00075 0.00057 0.00132 2.03195 R15 2.02805 0.00007 0.00018 0.00043 0.00061 2.02866 A1 2.03087 -0.00106 -0.00295 -0.00891 -0.01198 2.01889 A2 2.14498 -0.00015 -0.00005 0.00112 0.00095 2.14593 A3 2.10725 0.00122 0.00300 0.00819 0.01106 2.11831 A4 2.06943 0.00110 0.00721 0.00245 0.00929 2.07872 A5 2.21953 -0.00222 -0.00394 -0.00461 -0.00892 2.21061 A6 1.99419 0.00112 -0.00321 0.00260 -0.00097 1.99322 A7 1.88665 0.00109 0.00461 0.00369 0.00841 1.89505 A8 1.88845 0.00164 -0.00055 0.01534 0.01469 1.90313 A9 2.01110 -0.00278 -0.01071 -0.00347 -0.01416 1.99694 A10 1.87916 -0.00147 0.00027 -0.02006 -0.01986 1.85930 A11 1.89844 0.00080 0.00623 -0.00134 0.00497 1.90340 A12 1.89601 0.00073 0.00088 0.00433 0.00510 1.90111 A13 1.92350 -0.00069 -0.00224 -0.00436 -0.00667 1.91683 A14 1.89633 0.00022 -0.00055 0.00157 0.00098 1.89731 A15 1.94253 0.00064 -0.00089 0.00702 0.00612 1.94864 A16 1.88766 -0.00036 -0.00324 -0.00891 -0.01220 1.87545 A17 1.90052 0.00050 0.00595 0.00523 0.01119 1.91171 A18 1.91251 -0.00035 0.00093 -0.00104 -0.00012 1.91239 A19 2.02599 -0.00121 -0.00411 -0.00891 -0.01303 2.01296 A20 2.17199 0.00112 0.00366 0.00791 0.01157 2.18356 A21 2.08514 0.00008 0.00044 0.00104 0.00148 2.08661 A22 2.12307 0.00078 0.00309 0.00560 0.00869 2.13175 A23 2.12249 0.00049 0.00148 0.00409 0.00557 2.12805 A24 2.03763 -0.00127 -0.00457 -0.00969 -0.01426 2.02337 D1 3.11662 0.00079 -0.01034 0.04774 0.03741 -3.12915 D2 -0.01507 0.00005 -0.00187 -0.01128 -0.01317 -0.02824 D3 -0.01033 -0.00003 -0.00380 0.01405 0.01026 -0.00007 D4 3.14116 -0.00076 0.00466 -0.04496 -0.04032 3.10084 D5 2.54279 -0.00022 -0.02909 -0.10062 -0.12976 2.41303 D6 -1.71003 -0.00050 -0.02666 -0.11421 -0.14090 -1.85093 D7 0.41549 -0.00020 -0.03360 -0.09932 -0.13289 0.28260 D8 -0.58927 -0.00093 -0.02079 -0.15747 -0.17827 -0.76753 D9 1.44109 -0.00121 -0.01836 -0.17105 -0.18941 1.25169 D10 -2.71657 -0.00091 -0.02529 -0.15617 -0.18140 -2.89797 D11 -1.00227 -0.00004 0.01937 -0.07555 -0.05625 -1.05852 D12 1.06312 -0.00075 0.01373 -0.08797 -0.07426 0.98885 D13 -3.11270 -0.00064 0.01396 -0.08385 -0.06991 3.10057 D14 -3.12321 -0.00016 0.01576 -0.07695 -0.06118 3.09879 D15 -1.05782 -0.00087 0.01012 -0.08936 -0.07919 -1.13701 D16 1.04955 -0.00076 0.01035 -0.08525 -0.07484 0.97470 D17 1.11917 0.00074 0.01166 -0.05469 -0.04306 1.07611 D18 -3.09863 0.00003 0.00602 -0.06711 -0.06107 3.12348 D19 -0.99126 0.00014 0.00625 -0.06299 -0.05673 -1.04799 D20 -0.60297 -0.00099 -0.01269 -0.17921 -0.19188 -0.79485 D21 2.55146 -0.00102 -0.01128 -0.18240 -0.19365 2.35781 D22 -2.72682 -0.00087 -0.01328 -0.18177 -0.19508 -2.92190 D23 0.42761 -0.00090 -0.01188 -0.18495 -0.19685 0.23076 D24 1.49487 -0.00054 -0.01334 -0.17346 -0.18680 1.30807 D25 -1.63389 -0.00056 -0.01193 -0.17664 -0.18857 -1.82246 D26 -0.02059 -0.00007 -0.00180 -0.00104 -0.00284 -0.02342 D27 3.12056 0.00007 -0.00204 0.00433 0.00230 3.12286 D28 3.13425 -0.00009 -0.00034 -0.00425 -0.00459 3.12966 D29 -0.00779 0.00005 -0.00057 0.00112 0.00055 -0.00724 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.518707 0.001800 NO RMS Displacement 0.143757 0.001200 NO Predicted change in Energy=-1.586336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.430432 2.106072 -0.235709 2 1 0 -4.135767 1.455819 -1.038055 3 1 0 -5.437576 1.983870 0.116181 4 6 0 -3.619481 2.991181 0.302703 5 1 0 -3.976871 3.604492 1.113393 6 6 0 -2.172518 3.228898 -0.062735 7 1 0 -1.992310 4.300132 -0.083858 8 1 0 -1.536606 2.823219 0.722379 9 6 0 -1.748210 2.620221 -1.414473 10 1 0 -1.882494 1.544154 -1.391741 11 1 0 -2.397170 3.013477 -2.193050 12 6 0 -0.307502 2.943338 -1.744434 13 1 0 -0.016926 3.968895 -1.585762 14 6 0 0.574265 2.083010 -2.207199 15 1 0 0.332449 1.048136 -2.370758 16 1 0 1.581414 2.372292 -2.440471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073972 0.000000 3 H 1.073825 1.818188 0.000000 4 C 1.315655 2.102741 2.086848 0.000000 5 H 2.066653 3.044794 2.398855 1.077541 0.000000 6 C 2.527614 2.819468 3.498958 1.511210 2.186329 7 H 3.283504 3.687142 4.156314 2.123786 2.419877 8 H 3.131527 3.424113 4.036032 2.131363 2.591944 9 C 2.974584 2.682900 4.044659 2.566703 3.510815 10 H 2.853795 2.282572 3.886617 2.825270 3.860971 11 H 2.964578 2.604426 3.954328 2.779088 3.711781 12 C 4.469431 4.167409 5.540770 3.893875 4.697719 13 H 4.977126 4.855964 6.018337 4.183375 4.806182 14 C 5.379061 4.893329 6.445942 4.971106 5.835587 15 H 5.325664 4.680519 6.352453 5.151754 6.102827 16 H 6.408911 5.957587 7.480211 5.912473 6.711393 6 7 8 9 10 6 C 0.000000 7 H 1.086491 0.000000 8 H 1.088745 1.743261 0.000000 9 C 1.541985 2.156901 2.156877 0.000000 10 H 2.165348 3.052545 2.495025 1.084652 0.000000 11 H 2.152932 2.503614 3.045734 1.087190 1.750971 12 C 2.527438 2.727083 2.758676 1.512917 2.136050 13 H 2.741128 2.503512 2.991574 2.201273 3.065511 14 C 3.668324 4.001439 3.685935 2.512151 2.644051 15 H 4.044447 4.605420 4.026386 2.777602 2.471939 16 H 4.525418 4.694858 4.464191 3.492926 3.712722 11 12 13 14 15 11 H 0.000000 12 C 2.138432 0.000000 13 H 2.635751 1.077673 0.000000 14 C 3.113743 1.315990 2.071776 0.000000 15 H 3.368229 2.096093 3.044522 1.075263 0.000000 16 H 4.037507 2.092502 2.415442 1.073521 1.821582 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 -2.495704 0.813448 0.004987 2 1 0 -1.852357 1.670310 0.077841 3 1 0 -3.549269 1.021011 0.009239 4 6 0 -2.040407 -0.416656 -0.097454 5 1 0 -2.742290 -1.230218 -0.178523 6 6 0 -0.591174 -0.839637 -0.165022 7 1 0 -0.459064 -1.722651 0.454087 8 1 0 -0.355545 -1.138440 -1.185102 9 6 0 0.410560 0.243728 0.282827 10 1 0 0.319031 1.115861 -0.355511 11 1 0 0.160795 0.552650 1.294839 12 6 0 1.835370 -0.263614 0.244885 13 1 0 1.988165 -1.241507 0.671216 14 6 0 2.861299 0.397394 -0.247423 15 1 0 2.754668 1.370595 -0.692056 16 1 0 3.856205 -0.005592 -0.232832 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5016825 1.5421025 1.4154924 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 214.9693314041 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= 8.06D-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\etz13\Desktop\TS\Cope\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016853 0.001146 -0.001046 Ang= 1.94 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=4722691. 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) = -231.689684255 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.001415852 -0.001498117 -0.001097031 2 1 -0.000101852 0.001022425 0.000567355 3 1 0.000072282 0.000959060 -0.000285753 4 6 0.000432460 -0.000263829 0.004147312 5 1 -0.000687704 -0.000785493 -0.000485610 6 6 0.001159108 -0.000314510 -0.001629448 7 1 0.000109403 0.000133070 -0.000449201 8 1 -0.000919074 0.000565410 -0.000292566 9 6 0.001393617 -0.001629388 -0.000541368 10 1 0.000592290 0.000630377 -0.000441344 11 1 0.000523456 0.000694627 0.000559883 12 6 -0.000881104 0.000842957 -0.000065941 13 1 -0.000127270 -0.000149952 -0.001216116 14 6 0.000651877 -0.001304619 0.000932284 15 1 -0.000649271 0.000593942 0.000015448 16 1 -0.000152364 0.000504040 0.000282097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147312 RMS 0.000981473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198155 RMS 0.000768857 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 Update second derivatives using D2CorX and points 3 4 DE= -1.67D-03 DEPred=-1.59D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.4270D+00 1.9459D+00 Trust test= 1.05D+00 RLast= 6.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00226 0.00249 0.01262 0.01548 Eigenvalues --- 0.02681 0.02681 0.02705 0.02940 0.03872 Eigenvalues --- 0.04049 0.05308 0.05446 0.09078 0.09600 Eigenvalues --- 0.12624 0.12989 0.15909 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.16358 0.21735 0.22011 Eigenvalues --- 0.22143 0.25730 0.28013 0.28550 0.33884 Eigenvalues --- 0.37116 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37372 0.39810 Eigenvalues --- 0.54300 0.57425 RFO step: Lambda=-1.41677581D-03 EMin= 1.11373454D-03 Quartic linear search produced a step of 0.54942. Iteration 1 RMS(Cart)= 0.15785245 RMS(Int)= 0.02491939 Iteration 2 RMS(Cart)= 0.04407040 RMS(Int)= 0.00088519 Iteration 3 RMS(Cart)= 0.00126037 RMS(Int)= 0.00012044 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012044 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 -0.00107 0.00220 -0.00239 -0.00019 2.02932 R2 2.02924 -0.00027 0.00031 -0.00053 -0.00022 2.02902 R3 2.48623 0.00090 0.00358 -0.00168 0.00191 2.48813 R4 2.03626 -0.00058 0.00123 -0.00113 0.00010 2.03636 R5 2.85577 0.00241 -0.00885 0.00503 -0.00382 2.85196 R6 2.05317 0.00016 -0.00002 0.00199 0.00198 2.05515 R7 2.05743 -0.00096 0.00108 -0.00170 -0.00062 2.05681 R8 2.91393 0.00072 -0.00414 0.00212 -0.00202 2.91191 R9 2.04969 -0.00071 0.00214 -0.00055 0.00159 2.05128 R10 2.05449 -0.00046 0.00093 -0.00017 0.00076 2.05526 R11 2.85900 -0.00099 -0.00556 -0.00620 -0.01176 2.84724 R12 2.03651 -0.00036 0.00129 -0.00044 0.00084 2.03735 R13 2.48686 -0.00040 0.00381 -0.00398 -0.00018 2.48668 R14 2.03195 -0.00043 0.00072 -0.00089 -0.00017 2.03178 R15 2.02866 -0.00007 0.00033 -0.00002 0.00031 2.02897 A1 2.01889 0.00057 -0.00658 0.00206 -0.00474 2.01415 A2 2.14593 -0.00010 0.00052 0.00060 0.00091 2.14683 A3 2.11831 -0.00046 0.00608 -0.00217 0.00370 2.12200 A4 2.07872 -0.00139 0.00511 -0.00616 -0.00157 2.07715 A5 2.21061 0.00079 -0.00490 0.00646 0.00104 2.21165 A6 1.99322 0.00062 -0.00054 0.00218 0.00113 1.99435 A7 1.89505 -0.00087 0.00462 -0.00063 0.00393 1.89899 A8 1.90313 -0.00125 0.00807 -0.01047 -0.00238 1.90075 A9 1.99694 0.00320 -0.00778 0.01700 0.00920 2.00614 A10 1.85930 0.00043 -0.01091 -0.00238 -0.01330 1.84601 A11 1.90340 -0.00089 0.00273 -0.00008 0.00260 1.90601 A12 1.90111 -0.00079 0.00280 -0.00469 -0.00186 1.89925 A13 1.91683 0.00012 -0.00366 0.00095 -0.00274 1.91409 A14 1.89731 0.00019 0.00054 0.00154 0.00207 1.89938 A15 1.94864 -0.00015 0.00336 -0.00236 0.00099 1.94963 A16 1.87545 0.00024 -0.00671 0.00474 -0.00198 1.87347 A17 1.91171 -0.00016 0.00615 -0.00146 0.00470 1.91641 A18 1.91239 -0.00021 -0.00007 -0.00313 -0.00320 1.90919 A19 2.01296 0.00072 -0.00716 0.00158 -0.00558 2.00738 A20 2.18356 -0.00083 0.00636 -0.00151 0.00484 2.18840 A21 2.08661 0.00012 0.00081 -0.00002 0.00079 2.08740 A22 2.13175 -0.00057 0.00477 -0.00253 0.00224 2.13399 A23 2.12805 -0.00031 0.00306 -0.00120 0.00186 2.12991 A24 2.02337 0.00088 -0.00784 0.00375 -0.00409 2.01928 D1 -3.12915 -0.00071 0.02056 -0.05705 -0.03642 3.11761 D2 -0.02824 0.00011 -0.00724 0.02219 0.01489 -0.01336 D3 -0.00007 0.00030 0.00564 -0.00740 -0.00170 -0.00177 D4 3.10084 0.00112 -0.02215 0.07183 0.04961 -3.13274 D5 2.41303 -0.00056 -0.07129 -0.15929 -0.23062 2.18241 D6 -1.85093 -0.00119 -0.07741 -0.16810 -0.24554 -2.09647 D7 0.28260 -0.00094 -0.07301 -0.17029 -0.24337 0.03923 D8 -0.76753 0.00018 -0.09794 -0.08356 -0.18145 -0.94899 D9 1.25169 -0.00045 -0.10406 -0.09237 -0.19637 1.05531 D10 -2.89797 -0.00019 -0.09967 -0.09456 -0.19420 -3.09217 D11 -1.05852 -0.00019 -0.03090 -0.00328 -0.03418 -1.09270 D12 0.98885 0.00028 -0.04080 0.00387 -0.03692 0.95193 D13 3.10057 0.00004 -0.03841 -0.00051 -0.03891 3.06166 D14 3.09879 -0.00060 -0.03361 -0.01409 -0.04772 3.05107 D15 -1.13701 -0.00013 -0.04351 -0.00695 -0.05046 -1.18748 D16 0.97470 -0.00037 -0.04112 -0.01132 -0.05245 0.92225 D17 1.07611 -0.00019 -0.02366 -0.00863 -0.03230 1.04381 D18 3.12348 0.00028 -0.03356 -0.00149 -0.03504 3.08845 D19 -1.04799 0.00004 -0.03117 -0.00586 -0.03702 -1.08501 D20 -0.79485 -0.00063 -0.10542 -0.15323 -0.25865 -1.05350 D21 2.35781 -0.00071 -0.10640 -0.15901 -0.26538 2.09242 D22 -2.92190 -0.00057 -0.10718 -0.15187 -0.25908 3.10221 D23 0.23076 -0.00065 -0.10816 -0.15764 -0.26581 -0.03506 D24 1.30807 -0.00063 -0.10263 -0.15492 -0.25756 1.05051 D25 -1.82246 -0.00072 -0.10361 -0.16070 -0.26429 -2.08675 D26 -0.02342 0.00030 -0.00156 0.01330 0.01175 -0.01167 D27 3.12286 0.00014 0.00126 0.00599 0.00726 3.13012 D28 3.12966 0.00021 -0.00252 0.00730 0.00477 3.13443 D29 -0.00724 0.00005 0.00030 -0.00002 0.00027 -0.00696 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.695258 0.001800 NO RMS Displacement 0.193240 0.001200 NO Predicted change in Energy=-1.418916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.474266 2.214200 -0.281168 2 1 0 -4.286728 1.747264 -1.229851 3 1 0 -5.469640 2.093419 0.102884 4 6 0 -3.564653 2.910841 0.367599 5 1 0 -3.829351 3.370828 1.305446 6 6 0 -2.141730 3.163359 -0.067350 7 1 0 -1.964490 4.236269 -0.080944 8 1 0 -1.466242 2.761500 0.685562 9 6 0 -1.766541 2.570176 -1.439137 10 1 0 -1.853199 1.488668 -1.405590 11 1 0 -2.474754 2.929250 -2.182348 12 6 0 -0.369952 2.957815 -1.850723 13 1 0 -0.201184 4.018171 -1.948220 14 6 0 0.613799 2.118112 -2.093037 15 1 0 0.494985 1.053337 -2.002844 16 1 0 1.588213 2.453997 -2.393869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073872 0.000000 3 H 1.073710 1.815293 0.000000 4 C 1.316663 2.104079 2.089791 0.000000 5 H 2.066652 3.045142 2.401765 1.077595 0.000000 6 C 2.527319 2.820948 3.499819 1.509190 2.185333 7 H 3.229215 3.592760 4.112381 2.125670 2.479672 8 H 3.206604 3.557052 4.100371 2.127612 2.517900 9 C 2.966376 2.659385 4.039563 2.571683 3.525474 10 H 2.942909 2.453532 3.964828 2.845320 3.846742 11 H 2.850233 2.363809 3.858787 2.773165 3.767577 12 C 4.456665 4.146330 5.529067 3.889637 4.701003 13 H 4.928754 4.729138 5.972297 4.231091 4.916198 14 C 5.401899 4.989768 6.467682 4.913513 5.732414 15 H 5.385650 4.893243 6.410352 5.054699 5.917384 16 H 6.424536 6.030699 7.495137 5.863995 6.623859 6 7 8 9 10 6 C 0.000000 7 H 1.087537 0.000000 8 H 1.088417 1.735144 0.000000 9 C 1.540919 2.158642 2.154328 0.000000 10 H 2.163036 3.052275 2.478457 1.085493 0.000000 11 H 2.153817 2.526770 3.044691 1.087595 1.750703 12 C 2.522274 2.703537 2.770042 1.506695 2.134610 13 H 2.834449 2.577506 3.180630 2.192305 3.069526 14 C 3.576156 3.896496 3.530033 2.509575 2.637208 15 H 3.892376 4.458001 3.740555 2.780839 2.461746 16 H 4.452904 4.598675 4.348234 3.489897 3.708351 11 12 13 14 15 11 H 0.000000 12 C 2.130958 0.000000 13 H 2.531736 1.078120 0.000000 14 C 3.194540 1.315897 2.072533 0.000000 15 H 3.517190 2.097211 3.045961 1.075173 0.000000 16 H 4.096133 2.093621 2.418095 1.073685 1.819311 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 -2.526426 0.747789 0.015722 2 1 0 -1.929729 1.612946 0.236303 3 1 0 -3.585343 0.918719 -0.032541 4 6 0 -2.012731 -0.451472 -0.161739 5 1 0 -2.673898 -1.279370 -0.358349 6 6 0 -0.551177 -0.823909 -0.108775 7 1 0 -0.419553 -1.624945 0.614933 8 1 0 -0.258923 -1.242705 -1.069946 9 6 0 0.402626 0.335276 0.239045 10 1 0 0.344064 1.099720 -0.529390 11 1 0 0.078053 0.788711 1.172807 12 6 0 1.826065 -0.137807 0.380972 13 1 0 1.987017 -0.874150 1.151839 14 6 0 2.842978 0.277690 -0.343483 15 1 0 2.730283 1.005214 -1.127068 16 1 0 3.840019 -0.089532 -0.189033 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7189589 1.5371821 1.4388203 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 215.3087625456 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= 7.99D-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\etz13\Desktop\TS\Cope\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998334 0.057500 0.001363 -0.004497 Ang= 6.61 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=4722649. 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) = -231.690736617 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.001292125 0.000458051 -0.001826614 2 1 0.000872569 -0.000228456 0.001299371 3 1 0.000563067 0.000255334 0.001045236 4 6 -0.002223930 0.000909352 0.000660837 5 1 0.000007488 -0.001272126 -0.000044066 6 6 0.003845355 0.000140825 0.001233899 7 1 -0.001154688 0.000416792 -0.000689609 8 1 -0.000677120 -0.000374698 -0.000774151 9 6 -0.001943685 -0.003665666 -0.001407054 10 1 0.000081211 0.000822036 0.000325226 11 1 0.001228168 0.000659023 0.000423587 12 6 0.000897209 0.002638772 -0.000748329 13 1 0.000467185 -0.000688206 -0.000354125 14 6 0.000911875 -0.001427651 0.000503938 15 1 -0.001250639 0.000460748 -0.000125209 16 1 -0.000331941 0.000895871 0.000477065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003845355 RMS 0.001240286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261041 RMS 0.000768860 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= -1.05D-03 DEPred=-1.42D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-01 DXNew= 2.4000D+00 2.5337D+00 Trust test= 7.42D-01 RLast= 8.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00225 0.00305 0.01268 0.01603 Eigenvalues --- 0.02681 0.02683 0.02690 0.03186 0.03853 Eigenvalues --- 0.04038 0.05283 0.05460 0.09088 0.09700 Eigenvalues --- 0.12644 0.13072 0.15949 0.16000 0.16001 Eigenvalues --- 0.16006 0.16034 0.16275 0.21699 0.21940 Eigenvalues --- 0.22282 0.25476 0.28177 0.28551 0.32923 Eigenvalues --- 0.37041 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37346 0.38524 Eigenvalues --- 0.54169 0.57501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04302740D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02751 -0.02751 Iteration 1 RMS(Cart)= 0.07874379 RMS(Int)= 0.00201712 Iteration 2 RMS(Cart)= 0.00321652 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00005663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02932 -0.00090 -0.00001 -0.00193 -0.00193 2.02739 R2 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 R3 2.48813 -0.00061 0.00005 -0.00201 -0.00196 2.48618 R4 2.03636 -0.00058 0.00000 -0.00130 -0.00130 2.03506 R5 2.85196 0.00226 -0.00011 0.00509 0.00498 2.85694 R6 2.05515 0.00023 0.00005 0.00144 0.00149 2.05664 R7 2.05681 -0.00082 -0.00002 -0.00194 -0.00196 2.05485 R8 2.91191 0.00094 -0.00006 0.00248 0.00242 2.91434 R9 2.05128 -0.00082 0.00004 -0.00129 -0.00125 2.05004 R10 2.05526 -0.00087 0.00002 -0.00189 -0.00187 2.05339 R11 2.84724 0.00119 -0.00032 0.00182 0.00150 2.84874 R12 2.03735 -0.00057 0.00002 -0.00119 -0.00117 2.03618 R13 2.48668 -0.00061 0.00000 -0.00197 -0.00198 2.48470 R14 2.03178 -0.00033 0.00000 -0.00075 -0.00076 2.03102 R15 2.02897 -0.00015 0.00001 -0.00034 -0.00033 2.02864 A1 2.01415 0.00127 -0.00013 0.00673 0.00639 2.02054 A2 2.14683 -0.00026 0.00002 -0.00094 -0.00113 2.14571 A3 2.12200 -0.00098 0.00010 -0.00508 -0.00519 2.11681 A4 2.07715 -0.00086 -0.00004 -0.00344 -0.00362 2.07353 A5 2.21165 0.00077 0.00003 0.00372 0.00361 2.21526 A6 1.99435 0.00010 0.00003 -0.00001 -0.00012 1.99423 A7 1.89899 -0.00091 0.00011 -0.00517 -0.00507 1.89392 A8 1.90075 -0.00064 -0.00007 -0.00420 -0.00426 1.89649 A9 2.00614 0.00189 0.00025 0.00741 0.00767 2.01381 A10 1.84601 0.00085 -0.00037 0.00628 0.00591 1.85191 A11 1.90601 -0.00051 0.00007 -0.00084 -0.00076 1.90525 A12 1.89925 -0.00075 -0.00005 -0.00346 -0.00350 1.89575 A13 1.91409 0.00013 -0.00008 -0.00105 -0.00113 1.91296 A14 1.89938 0.00069 0.00006 0.00379 0.00382 1.90320 A15 1.94963 -0.00160 0.00003 -0.00987 -0.00986 1.93978 A16 1.87347 0.00018 -0.00005 0.00739 0.00733 1.88080 A17 1.91641 0.00062 0.00013 0.00364 0.00376 1.92017 A18 1.90919 0.00004 -0.00009 -0.00322 -0.00332 1.90588 A19 2.00738 0.00159 -0.00015 0.00664 0.00642 2.01379 A20 2.18840 -0.00183 0.00013 -0.00679 -0.00673 2.18167 A21 2.08740 0.00025 0.00002 0.00023 0.00018 2.08758 A22 2.13399 -0.00099 0.00006 -0.00529 -0.00523 2.12877 A23 2.12991 -0.00049 0.00005 -0.00244 -0.00239 2.12752 A24 2.01928 0.00148 -0.00011 0.00773 0.00761 2.02690 D1 3.11761 0.00115 -0.00100 0.04667 0.04564 -3.11993 D2 -0.01336 0.00063 0.00041 0.01387 0.01429 0.00094 D3 -0.00177 -0.00013 -0.00005 0.00571 0.00564 0.00387 D4 -3.13274 -0.00064 0.00137 -0.02710 -0.02571 3.12474 D5 2.18241 0.00014 -0.00635 -0.02650 -0.03284 2.14957 D6 -2.09647 0.00031 -0.00676 -0.02407 -0.03081 -2.12728 D7 0.03923 0.00017 -0.00670 -0.02663 -0.03331 0.00592 D8 -0.94899 -0.00035 -0.00499 -0.05794 -0.06295 -1.01194 D9 1.05531 -0.00017 -0.00540 -0.05552 -0.06093 0.99439 D10 -3.09217 -0.00032 -0.00534 -0.05807 -0.06343 3.12759 D11 -1.09270 -0.00016 -0.00094 0.06747 0.06654 -1.02617 D12 0.95193 0.00053 -0.00102 0.07796 0.07695 1.02888 D13 3.06166 0.00003 -0.00107 0.07020 0.06912 3.13078 D14 3.05107 0.00008 -0.00131 0.06964 0.06833 3.11940 D15 -1.18748 0.00077 -0.00139 0.08013 0.07874 -1.10873 D16 0.92225 0.00027 -0.00144 0.07236 0.07091 0.99316 D17 1.04381 -0.00025 -0.00089 0.06452 0.06363 1.10744 D18 3.08845 0.00044 -0.00096 0.07500 0.07404 -3.12070 D19 -1.08501 -0.00005 -0.00102 0.06724 0.06621 -1.01880 D20 -1.05350 -0.00012 -0.00712 -0.10002 -0.10713 -1.16063 D21 2.09242 -0.00040 -0.00730 -0.12266 -0.12999 1.96243 D22 3.10221 0.00036 -0.00713 -0.09457 -0.10169 3.00052 D23 -0.03506 0.00007 -0.00731 -0.11722 -0.12454 -0.15960 D24 1.05051 -0.00024 -0.00709 -0.10377 -0.11083 0.93968 D25 -2.08675 -0.00053 -0.00727 -0.12641 -0.13369 -2.22044 D26 -0.01167 0.00053 0.00032 0.02683 0.02713 0.01546 D27 3.13012 0.00050 0.00020 0.02469 0.02487 -3.12820 D28 3.13443 0.00023 0.00013 0.00322 0.00337 3.13780 D29 -0.00696 0.00020 0.00001 0.00108 0.00111 -0.00586 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.261160 0.001800 NO RMS Displacement 0.078758 0.001200 NO Predicted change in Energy=-2.623106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.473892 2.207372 -0.264443 2 1 0 -4.318873 1.775796 -1.234347 3 1 0 -5.441422 2.042607 0.170448 4 6 0 -3.543154 2.882031 0.375431 5 1 0 -3.764424 3.269579 1.355521 6 6 0 -2.138904 3.170999 -0.104362 7 1 0 -1.988740 4.248916 -0.104574 8 1 0 -1.434209 2.768387 0.619316 9 6 0 -1.787931 2.610715 -1.497662 10 1 0 -1.913652 1.533191 -1.498915 11 1 0 -2.475170 3.025487 -2.230042 12 6 0 -0.375415 2.965884 -1.886475 13 1 0 -0.190139 4.015364 -2.045454 14 6 0 0.609803 2.105089 -2.017644 15 1 0 0.468392 1.050704 -1.864643 16 1 0 1.601997 2.415085 -2.285742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072848 0.000000 3 H 1.073495 1.817898 0.000000 4 C 1.315628 2.101637 2.085683 0.000000 5 H 2.062987 3.040760 2.392108 1.076909 0.000000 6 C 2.531082 2.824132 3.500773 1.511827 2.187074 7 H 3.220161 3.580813 4.106634 2.124848 2.498806 8 H 3.214878 3.569676 4.097071 2.126039 2.494613 9 C 2.982935 2.678076 4.056271 2.581258 3.532886 10 H 2.921176 2.431859 3.935916 2.826272 3.819451 11 H 2.920237 2.439749 3.940439 2.819514 3.818118 12 C 4.472566 4.170424 5.545070 3.893304 4.699804 13 H 4.979094 4.766550 6.031415 4.288104 4.989824 14 C 5.378488 5.001384 6.434981 4.855667 5.645188 15 H 5.322095 4.882718 6.328615 4.946129 5.762777 16 H 6.406654 6.047381 7.468692 5.811407 6.541210 6 7 8 9 10 6 C 0.000000 7 H 1.088326 0.000000 8 H 1.087382 1.738818 0.000000 9 C 1.542201 2.159796 2.152109 0.000000 10 H 2.162853 3.053684 2.498495 1.084834 0.000000 11 H 2.157027 2.500201 3.044428 1.086606 1.754080 12 C 2.515530 2.724731 2.727460 1.507489 2.137518 13 H 2.877234 2.656412 3.194317 2.196829 3.070893 14 C 3.514570 3.874049 3.401692 2.505029 2.638935 15 H 3.793710 4.400443 3.569367 2.767545 2.457781 16 H 4.395925 4.584083 4.216957 3.485822 3.708992 11 12 13 14 15 11 H 0.000000 12 C 2.128512 0.000000 13 H 2.497057 1.077502 0.000000 14 C 3.226346 1.314849 2.071192 0.000000 15 H 3.563403 2.092940 3.042296 1.074771 0.000000 16 H 4.122982 2.091160 2.414619 1.073509 1.823162 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 -2.539393 0.721318 -0.011267 2 1 0 -1.969611 1.595097 0.239454 3 1 0 -3.595437 0.871594 -0.132011 4 6 0 -1.993845 -0.463453 -0.183233 5 1 0 -2.626658 -1.291768 -0.453743 6 6 0 -0.527824 -0.813900 -0.066663 7 1 0 -0.419063 -1.603105 0.674809 8 1 0 -0.195591 -1.239068 -1.010725 9 6 0 0.404837 0.358039 0.300881 10 1 0 0.318732 1.139863 -0.446248 11 1 0 0.091800 0.774745 1.254336 12 6 0 1.837333 -0.099543 0.406223 13 1 0 2.047094 -0.777898 1.216684 14 6 0 2.803381 0.251357 -0.413806 15 1 0 2.635863 0.922486 -1.236398 16 1 0 3.805941 -0.114848 -0.298969 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4908027 1.5431271 1.4564118 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 215.4371739002 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= 8.08D-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\etz13\Desktop\TS\Cope\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012545 -0.001120 -0.003201 Ang= 1.49 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=4722622. 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) = -231.690905547 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000647292 -0.001750941 -0.000513277 2 1 0.000118789 0.000799744 -0.000291931 3 1 -0.000046200 0.000542183 0.000061268 4 6 0.000404375 -0.000746675 0.001055974 5 1 -0.000190971 0.000759546 -0.000366913 6 6 0.001564180 0.001333236 0.001253441 7 1 -0.000206944 -0.000253592 -0.000385486 8 1 -0.000332960 -0.000234488 -0.000411130 9 6 -0.002039711 -0.001459271 -0.001389957 10 1 0.000435521 0.000571107 0.000208856 11 1 -0.000206047 -0.000322713 0.000513299 12 6 0.000235158 0.002291950 0.000513455 13 1 0.000056975 -0.000338174 -0.000021659 14 6 0.001353081 -0.001490793 -0.000208538 15 1 -0.000379648 0.000084824 -0.000089385 16 1 -0.000118306 0.000214058 0.000071985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291950 RMS 0.000828648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443598 RMS 0.000433277 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 5 6 DE= -1.69D-04 DEPred=-2.62D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1587D+00 Trust test= 6.44D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00225 0.00323 0.01258 0.01673 Eigenvalues --- 0.02627 0.02682 0.02693 0.03650 0.03935 Eigenvalues --- 0.04182 0.05225 0.05317 0.09000 0.09774 Eigenvalues --- 0.12737 0.13105 0.14752 0.15997 0.16000 Eigenvalues --- 0.16002 0.16039 0.16274 0.20538 0.21949 Eigenvalues --- 0.22047 0.25867 0.27890 0.28551 0.33095 Eigenvalues --- 0.36804 0.37219 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37384 0.38239 Eigenvalues --- 0.54217 0.58375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.35018398D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74022 0.24639 0.01339 Iteration 1 RMS(Cart)= 0.02206262 RMS(Int)= 0.00019345 Iteration 2 RMS(Cart)= 0.00028347 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 -0.00004 0.00051 -0.00095 -0.00045 2.02694 R2 2.02861 -0.00002 0.00011 -0.00025 -0.00014 2.02847 R3 2.48618 0.00098 0.00048 0.00136 0.00185 2.48802 R4 2.03506 -0.00002 0.00034 -0.00070 -0.00037 2.03469 R5 2.85694 0.00039 -0.00124 0.00407 0.00282 2.85976 R6 2.05664 -0.00028 -0.00041 -0.00049 -0.00091 2.05573 R7 2.05485 -0.00040 0.00052 -0.00184 -0.00133 2.05353 R8 2.91434 0.00038 -0.00060 0.00213 0.00153 2.91587 R9 2.05004 -0.00062 0.00030 -0.00218 -0.00187 2.04816 R10 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R11 2.84874 0.00119 -0.00023 0.00511 0.00488 2.85362 R12 2.03618 -0.00032 0.00029 -0.00130 -0.00101 2.03518 R13 2.48470 0.00144 0.00052 0.00211 0.00263 2.48733 R14 2.03102 -0.00005 0.00020 -0.00047 -0.00027 2.03075 R15 2.02864 -0.00007 0.00008 -0.00034 -0.00026 2.02838 A1 2.02054 0.00048 -0.00160 0.00557 0.00398 2.02452 A2 2.14571 -0.00032 0.00028 -0.00225 -0.00196 2.14375 A3 2.11681 -0.00015 0.00130 -0.00321 -0.00190 2.11492 A4 2.07353 0.00034 0.00096 -0.00009 0.00086 2.07439 A5 2.21526 -0.00049 -0.00095 -0.00092 -0.00189 2.21337 A6 1.99423 0.00015 0.00002 0.00119 0.00119 1.99542 A7 1.89392 0.00025 0.00126 -0.00286 -0.00161 1.89231 A8 1.89649 0.00039 0.00114 0.00145 0.00259 1.89908 A9 2.01381 -0.00089 -0.00211 -0.00168 -0.00381 2.01000 A10 1.85191 0.00014 -0.00136 0.00657 0.00522 1.85713 A11 1.90525 0.00006 0.00016 -0.00234 -0.00219 1.90306 A12 1.89575 0.00012 0.00094 -0.00036 0.00057 1.89632 A13 1.91296 0.00033 0.00033 -0.00014 0.00018 1.91314 A14 1.90320 -0.00007 -0.00102 0.00078 -0.00023 1.90297 A15 1.93978 -0.00095 0.00255 -0.00764 -0.00509 1.93469 A16 1.88080 -0.00006 -0.00188 0.00438 0.00250 1.88331 A17 1.92017 0.00010 -0.00104 -0.00020 -0.00125 1.91892 A18 1.90588 0.00069 0.00090 0.00322 0.00412 1.91000 A19 2.01379 0.00051 -0.00159 0.00542 0.00385 2.01764 A20 2.18167 -0.00076 0.00168 -0.00625 -0.00454 2.17713 A21 2.08758 0.00025 -0.00006 0.00075 0.00071 2.08829 A22 2.12877 -0.00033 0.00133 -0.00404 -0.00272 2.12605 A23 2.12752 -0.00008 0.00060 -0.00164 -0.00105 2.12647 A24 2.02690 0.00041 -0.00192 0.00568 0.00376 2.03066 D1 -3.11993 -0.00092 -0.01137 -0.00954 -0.02091 -3.14084 D2 0.00094 -0.00037 -0.00391 0.00158 -0.00233 -0.00140 D3 0.00387 0.00011 -0.00144 -0.00164 -0.00307 0.00080 D4 3.12474 0.00066 0.00602 0.00949 0.01550 3.14024 D5 2.14957 -0.00056 0.01162 -0.00995 0.00167 2.15124 D6 -2.12728 -0.00005 0.01129 -0.00294 0.00835 -2.11894 D7 0.00592 -0.00021 0.01191 -0.00347 0.00843 0.01435 D8 -1.01194 -0.00003 0.01878 0.00073 0.01952 -0.99242 D9 0.99439 0.00048 0.01846 0.00774 0.02620 1.02059 D10 3.12759 0.00031 0.01908 0.00721 0.02629 -3.12931 D11 -1.02617 -0.00029 -0.01683 -0.01194 -0.02876 -1.05493 D12 1.02888 -0.00021 -0.01950 -0.00627 -0.02577 1.00312 D13 3.13078 0.00000 -0.01743 -0.00655 -0.02399 3.10680 D14 3.11940 -0.00003 -0.01711 -0.00514 -0.02226 3.09714 D15 -1.10873 0.00004 -0.01978 0.00052 -0.01926 -1.12800 D16 0.99316 0.00025 -0.01772 0.00024 -0.01748 0.97568 D17 1.10744 -0.00030 -0.01610 -0.01149 -0.02759 1.07985 D18 -3.12070 -0.00023 -0.01877 -0.00583 -0.02459 3.13789 D19 -1.01880 -0.00002 -0.01670 -0.00611 -0.02281 -1.04161 D20 -1.16063 0.00009 0.03129 -0.00160 0.02970 -1.13093 D21 1.96243 0.00015 0.03732 -0.00642 0.03092 1.99335 D22 3.00052 0.00025 0.02988 0.00380 0.03368 3.03420 D23 -0.15960 0.00031 0.03591 -0.00102 0.03489 -0.12471 D24 0.93968 -0.00015 0.03224 -0.00334 0.02889 0.96857 D25 -2.22044 -0.00009 0.03827 -0.00816 0.03010 -2.19034 D26 0.01546 0.00011 -0.00721 0.01148 0.00428 0.01974 D27 -3.12820 0.00003 -0.00656 0.00886 0.00231 -3.12589 D28 3.13780 0.00017 -0.00094 0.00651 0.00557 -3.13982 D29 -0.00586 0.00009 -0.00029 0.00389 0.00359 -0.00227 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.076981 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-6.598087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.474842 2.209449 -0.267497 2 1 0 -4.310425 1.770111 -1.232093 3 1 0 -5.451374 2.066146 0.154503 4 6 0 -3.547183 2.887146 0.375640 5 1 0 -3.781560 3.300512 1.341822 6 6 0 -2.135990 3.164293 -0.095385 7 1 0 -1.981531 4.241087 -0.103513 8 1 0 -1.437857 2.759571 0.632409 9 6 0 -1.784665 2.594932 -1.485810 10 1 0 -1.892212 1.516492 -1.475145 11 1 0 -2.481317 2.992703 -2.217696 12 6 0 -0.375268 2.968211 -1.878980 13 1 0 -0.194477 4.020604 -2.019151 14 6 0 0.611744 2.111507 -2.035036 15 1 0 0.469977 1.054191 -1.905380 16 1 0 1.601246 2.430250 -2.302278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072611 0.000000 3 H 1.073422 1.819903 0.000000 4 C 1.316606 2.101216 2.085399 0.000000 5 H 2.064211 3.040865 2.392000 1.076714 0.000000 6 C 2.532109 2.822059 3.501448 1.513320 2.189068 7 H 3.220411 3.578151 4.103261 2.124620 2.492746 8 H 3.214925 3.564694 4.100921 2.128722 2.507754 9 C 2.978244 2.669114 4.051543 2.580088 3.532837 10 H 2.934038 2.443594 3.952911 2.836022 3.832449 11 H 2.896706 2.410764 3.912425 2.805816 3.802045 12 C 4.469799 4.164057 5.542168 3.892419 4.699661 13 H 4.966900 4.756596 6.014951 4.273217 4.968082 14 C 5.385828 4.998902 6.446514 4.869255 5.667277 15 H 5.335589 4.880380 6.350557 4.969944 5.802228 16 H 6.411547 6.043917 7.477151 5.821195 6.558310 6 7 8 9 10 6 C 0.000000 7 H 1.087847 0.000000 8 H 1.086680 1.741279 0.000000 9 C 1.543011 2.158548 2.152727 0.000000 10 H 2.162964 3.051684 2.488668 1.083842 0.000000 11 H 2.157058 2.505597 3.044053 1.085911 1.754317 12 C 2.513922 2.711564 2.734905 1.510072 2.138151 13 H 2.864196 2.629039 3.188569 2.201293 3.073894 14 C 3.524294 3.871817 3.425801 2.505619 2.633879 15 H 3.810469 4.406010 3.603960 2.762848 2.445151 16 H 4.401833 4.577116 4.237569 3.486851 3.704505 11 12 13 14 15 11 H 0.000000 12 C 2.133253 0.000000 13 H 2.515082 1.076969 0.000000 14 C 3.221320 1.316241 2.072413 0.000000 15 H 3.544786 2.092513 3.042046 1.074628 0.000000 16 H 4.121993 2.091696 2.415369 1.073373 1.825057 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 -2.538064 0.725468 -0.004972 2 1 0 -1.960911 1.596685 0.236625 3 1 0 -3.596982 0.873875 -0.099328 4 6 0 -1.998178 -0.462674 -0.179019 5 1 0 -2.638385 -1.293945 -0.420753 6 6 0 -0.529842 -0.815027 -0.079133 7 1 0 -0.414864 -1.601902 0.663172 8 1 0 -0.205566 -1.237077 -1.026547 9 6 0 0.403464 0.359057 0.283291 10 1 0 0.329697 1.129939 -0.475005 11 1 0 0.082472 0.788045 1.227821 12 6 0 1.833993 -0.109161 0.404434 13 1 0 2.030505 -0.802637 1.204645 14 6 0 2.812924 0.255461 -0.396337 15 1 0 2.656254 0.946235 -1.204490 16 1 0 3.811997 -0.117950 -0.275726 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5586613 1.5418339 1.4522224 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 215.3697445822 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= 8.09D-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\etz13\Desktop\TS\Cope\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002208 0.000371 0.000544 Ang= -0.26 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=4722622. 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) = -231.690968085 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000134684 0.000163441 0.000107892 2 1 0.000017955 -0.000014809 -0.000022487 3 1 -0.000000258 -0.000024537 -0.000018271 4 6 -0.000078797 -0.000177651 -0.000200423 5 1 0.000049041 0.000010843 0.000100151 6 6 -0.000194749 0.000381799 0.000334797 7 1 -0.000017357 -0.000078830 0.000012703 8 1 -0.000025616 -0.000008657 -0.000081487 9 6 0.000087550 0.000068486 -0.000445040 10 1 0.000161411 -0.000009944 -0.000058695 11 1 -0.000082920 0.000001624 0.000079528 12 6 0.000277331 -0.000429746 0.000160550 13 1 -0.000158249 -0.000006580 0.000090554 14 6 -0.000226758 0.000140057 -0.000119074 15 1 0.000058197 0.000028397 0.000110294 16 1 -0.000001465 -0.000043893 -0.000050992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445040 RMS 0.000154028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328890 RMS 0.000086980 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 5 6 7 DE= -6.25D-05 DEPred=-6.60D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5452D-01 Trust test= 9.48D-01 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00227 0.00325 0.01267 0.01674 Eigenvalues --- 0.02678 0.02691 0.02743 0.03791 0.03958 Eigenvalues --- 0.04087 0.05114 0.05327 0.08958 0.09707 Eigenvalues --- 0.12399 0.13072 0.15105 0.15999 0.16001 Eigenvalues --- 0.16037 0.16109 0.16297 0.20774 0.21955 Eigenvalues --- 0.22085 0.25655 0.27864 0.28886 0.33091 Eigenvalues --- 0.36684 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37254 0.37365 0.38269 Eigenvalues --- 0.54209 0.58979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31490655D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91460 0.06007 0.02966 -0.00432 Iteration 1 RMS(Cart)= 0.00454508 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02694 0.00003 0.00009 -0.00002 0.00006 2.02700 R2 2.02847 0.00000 0.00002 -0.00001 0.00001 2.02848 R3 2.48802 -0.00020 -0.00010 -0.00038 -0.00048 2.48754 R4 2.03469 0.00008 0.00006 0.00017 0.00023 2.03493 R5 2.85976 -0.00012 -0.00038 0.00001 -0.00038 2.85939 R6 2.05573 -0.00008 0.00005 -0.00019 -0.00014 2.05559 R7 2.05353 -0.00007 0.00016 -0.00028 -0.00012 2.05341 R8 2.91587 0.00033 -0.00020 0.00136 0.00116 2.91703 R9 2.04816 -0.00001 0.00020 -0.00023 -0.00003 2.04814 R10 2.05207 0.00000 0.00016 -0.00012 0.00004 2.05211 R11 2.85362 -0.00017 -0.00051 0.00001 -0.00049 2.85313 R12 2.03518 -0.00004 0.00012 -0.00023 -0.00011 2.03506 R13 2.48733 -0.00020 -0.00018 -0.00027 -0.00045 2.48689 R14 2.03075 -0.00002 0.00004 -0.00008 -0.00004 2.03072 R15 2.02838 0.00000 0.00003 -0.00002 0.00001 2.02839 A1 2.02452 -0.00001 -0.00052 0.00041 -0.00010 2.02441 A2 2.14375 -0.00003 0.00020 -0.00035 -0.00014 2.14361 A3 2.11492 0.00005 0.00031 -0.00007 0.00025 2.11516 A4 2.07439 0.00009 0.00001 0.00039 0.00040 2.07479 A5 2.21337 -0.00006 0.00007 -0.00003 0.00005 2.21342 A6 1.99542 -0.00003 -0.00009 -0.00036 -0.00045 1.99497 A7 1.89231 0.00002 0.00028 0.00018 0.00046 1.89278 A8 1.89908 0.00003 -0.00012 -0.00012 -0.00025 1.89884 A9 2.01000 -0.00006 0.00017 -0.00039 -0.00022 2.00978 A10 1.85713 0.00000 -0.00065 0.00105 0.00040 1.85753 A11 1.90306 0.00006 0.00022 0.00044 0.00066 1.90372 A12 1.89632 -0.00006 0.00003 -0.00103 -0.00100 1.89532 A13 1.91314 0.00010 0.00000 0.00039 0.00039 1.91353 A14 1.90297 -0.00012 -0.00007 -0.00035 -0.00042 1.90255 A15 1.93469 0.00006 0.00069 -0.00063 0.00006 1.93475 A16 1.88331 0.00003 -0.00041 0.00072 0.00031 1.88362 A17 1.91892 -0.00018 0.00003 -0.00187 -0.00183 1.91709 A18 1.91000 0.00012 -0.00028 0.00179 0.00151 1.91151 A19 2.01764 -0.00022 -0.00052 -0.00075 -0.00126 2.01637 A20 2.17713 0.00010 0.00058 -0.00008 0.00050 2.17763 A21 2.08829 0.00012 -0.00006 0.00086 0.00079 2.08909 A22 2.12605 0.00001 0.00037 -0.00034 0.00004 2.12609 A23 2.12647 0.00004 0.00016 0.00011 0.00026 2.12674 A24 2.03066 -0.00005 -0.00053 0.00023 -0.00030 2.03036 D1 -3.14084 0.00001 0.00047 -0.00035 0.00012 -3.14072 D2 -0.00140 0.00000 -0.00010 -0.00020 -0.00029 -0.00169 D3 0.00080 0.00000 0.00011 -0.00020 -0.00008 0.00071 D4 3.14024 -0.00002 -0.00046 -0.00004 -0.00050 3.13974 D5 2.15124 -0.00001 -0.00031 -0.00901 -0.00932 2.14192 D6 -2.11894 0.00002 -0.00099 -0.00773 -0.00873 -2.12767 D7 0.01435 -0.00007 -0.00093 -0.00945 -0.01038 0.00397 D8 -0.99242 -0.00002 -0.00086 -0.00886 -0.00972 -1.00214 D9 1.02059 0.00001 -0.00154 -0.00758 -0.00913 1.01146 D10 -3.12931 -0.00008 -0.00148 -0.00930 -0.01078 -3.14008 D11 -1.05493 -0.00001 0.00062 0.00345 0.00407 -1.05086 D12 1.00312 0.00001 0.00009 0.00434 0.00443 1.00755 D13 3.10680 0.00012 0.00013 0.00594 0.00607 3.11287 D14 3.09714 -0.00005 -0.00004 0.00315 0.00311 3.10025 D15 -1.12800 -0.00003 -0.00057 0.00404 0.00347 -1.12453 D16 0.97568 0.00008 -0.00053 0.00564 0.00511 0.98079 D17 1.07985 -0.00005 0.00060 0.00222 0.00283 1.08267 D18 3.13789 -0.00003 0.00007 0.00311 0.00319 3.14108 D19 -1.04161 0.00007 0.00011 0.00471 0.00482 -1.03679 D20 -1.13093 0.00001 -0.00094 0.00315 0.00220 -1.12873 D21 1.99335 0.00005 -0.00049 0.00493 0.00443 1.99778 D22 3.03420 -0.00003 -0.00142 0.00431 0.00289 3.03709 D23 -0.12471 0.00000 -0.00097 0.00610 0.00512 -0.11959 D24 0.96857 -0.00002 -0.00077 0.00347 0.00270 0.97127 D25 -2.19034 0.00001 -0.00033 0.00525 0.00493 -2.18541 D26 0.01974 -0.00012 -0.00100 -0.00348 -0.00448 0.01526 D27 -3.12589 -0.00006 -0.00080 -0.00168 -0.00248 -3.12837 D28 -3.13982 -0.00009 -0.00054 -0.00164 -0.00218 3.14118 D29 -0.00227 -0.00003 -0.00033 0.00015 -0.00018 -0.00245 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.016589 0.001800 NO RMS Displacement 0.004542 0.001200 NO Predicted change in Energy=-2.772296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.474696 2.210308 -0.268429 2 1 0 -4.312008 1.777834 -1.236449 3 1 0 -5.449811 2.062074 0.155153 4 6 0 -3.546668 2.885215 0.376583 5 1 0 -3.778706 3.291734 1.346366 6 6 0 -2.137352 3.167816 -0.096174 7 1 0 -1.987397 4.245148 -0.106883 8 1 0 -1.436984 2.767268 0.631690 9 6 0 -1.784297 2.595508 -1.485631 10 1 0 -1.890467 1.516967 -1.473014 11 1 0 -2.480929 2.991339 -2.218617 12 6 0 -0.374370 2.967091 -1.877507 13 1 0 -0.193486 4.019500 -2.016966 14 6 0 0.611365 2.109621 -2.035421 15 1 0 0.469162 1.052549 -1.904421 16 1 0 1.600908 2.427236 -2.303869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072644 0.000000 3 H 1.073426 1.819875 0.000000 4 C 1.316349 2.100931 2.085316 0.000000 5 H 2.064327 3.040927 2.392413 1.076837 0.000000 6 C 2.531733 2.821597 3.501174 1.513122 2.188680 7 H 3.217659 3.573147 4.101559 2.124732 2.495940 8 H 3.216849 3.568570 4.102093 2.128324 2.503895 9 C 2.977954 2.668334 4.051261 2.580257 3.533073 10 H 2.934279 2.447014 3.951835 2.834805 3.829380 11 H 2.896265 2.406263 3.913129 2.807513 3.805728 12 C 4.469287 4.162965 5.541738 3.892442 4.699814 13 H 4.965815 4.753577 6.014862 4.273115 4.969451 14 C 5.385204 4.998805 6.445055 4.869143 5.666268 15 H 5.334662 4.881784 6.347852 4.968756 5.798788 16 H 6.411165 6.043483 7.476146 5.821693 6.558339 6 7 8 9 10 6 C 0.000000 7 H 1.087771 0.000000 8 H 1.086619 1.741429 0.000000 9 C 1.543624 2.159516 2.152481 0.000000 10 H 2.163780 3.052652 2.489715 1.083827 0.000000 11 H 2.157302 2.505001 3.043728 1.085932 1.754521 12 C 2.514267 2.714847 2.732242 1.509813 2.136591 13 H 2.862415 2.630104 3.182727 2.200170 3.072181 14 C 3.526457 3.877280 3.426618 2.505504 2.631863 15 H 3.812876 4.411181 3.606315 2.763003 2.443285 16 H 4.404197 4.583392 4.238149 3.486752 3.702513 11 12 13 14 15 11 H 0.000000 12 C 2.134135 0.000000 13 H 2.515983 1.076909 0.000000 14 C 3.220756 1.316004 2.072622 0.000000 15 H 3.544103 2.092306 3.042132 1.074609 0.000000 16 H 4.121513 2.091638 2.416085 1.073377 1.824876 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 -2.537380 0.726051 -0.004136 2 1 0 -1.960334 1.595136 0.245408 3 1 0 -3.595524 0.876626 -0.103652 4 6 0 -1.998134 -0.461584 -0.181658 5 1 0 -2.637751 -1.291035 -0.431615 6 6 0 -0.530982 -0.816311 -0.075972 7 1 0 -0.419297 -1.600606 0.669450 8 1 0 -0.204724 -1.241864 -1.021065 9 6 0 0.403729 0.358306 0.283702 10 1 0 0.330698 1.127741 -0.476113 11 1 0 0.083178 0.789180 1.227546 12 6 0 1.834087 -0.110109 0.402847 13 1 0 2.030044 -0.804323 1.202473 14 6 0 2.812946 0.256630 -0.396654 15 1 0 2.655625 0.946742 -1.205221 16 1 0 3.812496 -0.115495 -0.275988 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504732 1.5419720 1.4522588 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 215.3740623251 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= 8.08D-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\etz13\Desktop\TS\Cope\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000013 0.000087 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970328 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 -0.000096360 -0.000034999 -0.000064247 2 1 0.000008114 -0.000024274 0.000006054 3 1 -0.000001263 0.000005686 -0.000018864 4 6 0.000089854 0.000028502 0.000101992 5 1 -0.000002912 -0.000001821 0.000002934 6 6 -0.000023794 -0.000017867 0.000079785 7 1 0.000023806 -0.000040153 -0.000034347 8 1 -0.000024990 0.000030047 -0.000010150 9 6 0.000059501 -0.000021466 -0.000006449 10 1 -0.000079926 -0.000009978 0.000057186 11 1 0.000091445 0.000009791 -0.000019485 12 6 -0.000099332 0.000101167 -0.000137284 13 1 0.000019445 0.000024360 0.000010087 14 6 0.000038252 -0.000034887 0.000061509 15 1 0.000004230 -0.000007383 -0.000030768 16 1 -0.000006070 -0.000006725 0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137284 RMS 0.000049476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128336 RMS 0.000034267 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 5 6 7 8 DE= -2.24D-06 DEPred=-2.77D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 4.0363D+00 8.8093D-02 Trust test= 8.09D-01 RLast= 2.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00217 0.00323 0.01305 0.01670 Eigenvalues --- 0.02672 0.02679 0.02832 0.03796 0.03958 Eigenvalues --- 0.04330 0.05109 0.05328 0.08958 0.09661 Eigenvalues --- 0.13032 0.14075 0.15139 0.15994 0.16002 Eigenvalues --- 0.16007 0.16244 0.16401 0.20774 0.21994 Eigenvalues --- 0.22229 0.25335 0.27697 0.28424 0.33119 Eigenvalues --- 0.36535 0.37188 0.37227 0.37228 0.37230 Eigenvalues --- 0.37230 0.37235 0.37316 0.37374 0.38250 Eigenvalues --- 0.54286 0.60075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76302081D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83039 0.15815 0.00948 0.00126 0.00072 Iteration 1 RMS(Cart)= 0.00068177 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R2 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R3 2.48754 0.00013 0.00006 0.00011 0.00017 2.48771 R4 2.03493 0.00000 -0.00003 0.00006 0.00002 2.03495 R5 2.85939 0.00002 0.00002 -0.00002 0.00001 2.85939 R6 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05550 R7 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R8 2.91703 0.00004 -0.00022 0.00041 0.00020 2.91722 R9 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 R10 2.05211 -0.00004 0.00001 -0.00010 -0.00009 2.05203 R11 2.85313 0.00000 0.00003 -0.00008 -0.00004 2.85309 R12 2.03506 0.00003 0.00003 0.00002 0.00005 2.03512 R13 2.48689 0.00006 0.00005 0.00001 0.00006 2.48695 R14 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 R15 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 A1 2.02441 -0.00001 -0.00004 -0.00004 -0.00007 2.02434 A2 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A3 2.11516 0.00002 -0.00001 0.00013 0.00012 2.11528 A4 2.07479 0.00001 -0.00007 0.00015 0.00008 2.07487 A5 2.21342 -0.00003 0.00001 -0.00014 -0.00014 2.21328 A6 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A7 1.89278 0.00004 -0.00005 0.00029 0.00024 1.89302 A8 1.89884 -0.00001 0.00002 0.00000 0.00002 1.89886 A9 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A10 1.85753 0.00000 -0.00013 0.00004 -0.00009 1.85745 A11 1.90372 -0.00004 -0.00009 -0.00024 -0.00033 1.90339 A12 1.89532 0.00003 0.00017 0.00000 0.00017 1.89549 A13 1.91353 -0.00009 -0.00006 -0.00030 -0.00037 1.91317 A14 1.90255 0.00004 0.00007 0.00004 0.00010 1.90265 A15 1.93475 0.00007 0.00007 0.00024 0.00031 1.93506 A16 1.88362 0.00002 -0.00009 0.00012 0.00002 1.88364 A17 1.91709 0.00007 0.00031 0.00028 0.00059 1.91768 A18 1.91151 -0.00010 -0.00029 -0.00038 -0.00067 1.91084 A19 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A20 2.17763 -0.00003 -0.00002 -0.00006 -0.00008 2.17755 A21 2.08909 0.00001 -0.00014 0.00019 0.00005 2.08914 A22 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A23 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A24 2.03036 -0.00001 0.00000 -0.00009 -0.00010 2.03026 D1 -3.14072 0.00002 0.00015 0.00010 0.00026 -3.14046 D2 -0.00169 0.00003 0.00004 0.00091 0.00095 -0.00074 D3 0.00071 0.00001 0.00004 0.00001 0.00005 0.00076 D4 3.13974 0.00002 -0.00008 0.00081 0.00074 3.14047 D5 2.14192 -0.00002 0.00179 -0.00189 -0.00010 2.14182 D6 -2.12767 -0.00001 0.00162 -0.00168 -0.00006 -2.12773 D7 0.00397 0.00002 0.00190 -0.00174 0.00017 0.00414 D8 -1.00214 -0.00001 0.00168 -0.00111 0.00057 -1.00157 D9 1.01146 0.00000 0.00151 -0.00091 0.00060 1.01206 D10 -3.14008 0.00003 0.00179 -0.00096 0.00083 -3.13926 D11 -1.05086 0.00003 -0.00047 0.00128 0.00081 -1.05004 D12 1.00755 0.00002 -0.00058 0.00127 0.00069 1.00824 D13 3.11287 -0.00004 -0.00086 0.00098 0.00012 3.11298 D14 3.10025 0.00002 -0.00037 0.00115 0.00077 3.10103 D15 -1.12453 0.00001 -0.00049 0.00114 0.00065 -1.12388 D16 0.98079 -0.00005 -0.00077 0.00084 0.00007 0.98087 D17 1.08267 0.00003 -0.00027 0.00123 0.00096 1.08363 D18 3.14108 0.00002 -0.00038 0.00122 0.00084 -3.14127 D19 -1.03679 -0.00003 -0.00066 0.00092 0.00026 -1.03653 D20 -1.12873 -0.00001 -0.00032 0.00156 0.00124 -1.12748 D21 1.99778 -0.00003 -0.00066 0.00082 0.00017 1.99795 D22 3.03709 0.00002 -0.00049 0.00160 0.00111 3.03819 D23 -0.11959 0.00000 -0.00083 0.00086 0.00003 -0.11956 D24 0.97127 0.00002 -0.00039 0.00151 0.00113 0.97240 D25 -2.18541 0.00000 -0.00073 0.00078 0.00005 -2.18536 D26 0.01526 0.00004 0.00065 0.00042 0.00107 0.01633 D27 -3.12837 0.00001 0.00034 0.00008 0.00042 -3.12795 D28 3.14118 0.00002 0.00030 -0.00035 -0.00005 3.14114 D29 -0.00245 -0.00001 -0.00001 -0.00069 -0.00070 -0.00315 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.507567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.474493 2.209888 -0.268400 2 1 0 -4.311166 1.776604 -1.235962 3 1 0 -5.449893 2.061949 0.154607 4 6 0 -3.546727 2.885203 0.376749 5 1 0 -3.779209 3.292390 1.346159 6 6 0 -2.137426 3.168030 -0.095937 7 1 0 -1.987511 4.245314 -0.107019 8 1 0 -1.437044 2.767860 0.632055 9 6 0 -1.784197 2.595677 -1.485445 10 1 0 -1.891097 1.517188 -1.472635 11 1 0 -2.480348 2.991835 -2.218644 12 6 0 -0.374333 2.967103 -1.877608 13 1 0 -0.193078 4.019608 -2.016072 14 6 0 0.611226 2.109421 -2.035738 15 1 0 0.468702 1.052272 -1.905684 16 1 0 1.600859 2.426864 -2.304015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072655 0.000000 3 H 1.073418 1.819836 0.000000 4 C 1.316441 2.100999 2.085459 0.000000 5 H 2.064468 3.041041 2.392690 1.076849 0.000000 6 C 2.531731 2.821501 3.501232 1.513126 2.188734 7 H 3.217776 3.573292 4.101661 2.124873 2.495991 8 H 3.216869 3.568284 4.102344 2.128312 2.504159 9 C 2.977873 2.668088 4.051169 2.580330 3.533195 10 H 2.933250 2.445413 3.950913 2.834219 3.829087 11 H 2.896810 2.407145 3.913465 2.807952 3.805941 12 C 4.469255 4.162649 5.541706 3.892674 4.700177 13 H 4.965880 4.753766 6.014847 4.273105 4.969283 14 C 5.384990 4.998035 6.444923 4.869343 5.666794 15 H 5.334413 4.880607 6.347757 4.969186 5.799772 16 H 6.410984 6.042815 7.476035 5.821874 6.558814 6 7 8 9 10 6 C 0.000000 7 H 1.087721 0.000000 8 H 1.086575 1.741297 0.000000 9 C 1.543727 2.159328 2.152666 0.000000 10 H 2.163621 3.052356 2.489993 1.083850 0.000000 11 H 2.157435 2.504608 3.043868 1.085885 1.754517 12 C 2.514601 2.714987 2.732666 1.509789 2.137014 13 H 2.862271 2.629719 3.182280 2.200182 3.072572 14 C 3.526836 3.877555 3.427254 2.505457 2.632384 15 H 3.813597 4.411768 3.607663 2.763015 2.443835 16 H 4.404511 4.583662 4.238590 3.486712 3.703034 11 12 13 14 15 11 H 0.000000 12 C 2.133592 0.000000 13 H 2.515742 1.076937 0.000000 14 C 3.220239 1.316036 2.072705 0.000000 15 H 3.543549 2.092384 3.042239 1.074611 0.000000 16 H 4.121011 2.091666 2.416186 1.073367 1.824815 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 -2.537153 0.726411 -0.003942 2 1 0 -1.959639 1.595380 0.244975 3 1 0 -3.595308 0.877367 -0.102657 4 6 0 -1.998296 -0.461445 -0.181844 5 1 0 -2.638236 -1.290796 -0.431360 6 6 0 -0.531211 -0.816515 -0.076312 7 1 0 -0.419401 -1.600927 0.668896 8 1 0 -0.205089 -1.241933 -1.021463 9 6 0 0.403775 0.357859 0.283880 10 1 0 0.330003 1.127784 -0.475400 11 1 0 0.083825 0.788005 1.228207 12 6 0 1.834183 -0.110393 0.402773 13 1 0 2.030048 -0.805876 1.201356 14 6 0 2.812957 0.257055 -0.396560 15 1 0 2.655752 0.948376 -1.204119 16 1 0 3.812504 -0.115217 -0.276410 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 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 215.3697058670 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= 8.08D-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\etz13\Desktop\TS\Cope\anti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000011 0.000024 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970552 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000004053 -0.000006992 -0.000004527 2 1 0.000001356 0.000005194 0.000003271 3 1 0.000005162 -0.000003335 0.000004714 4 6 -0.000011985 0.000037418 -0.000003760 5 1 -0.000002502 -0.000013081 -0.000007137 6 6 0.000022707 -0.000023240 0.000005383 7 1 -0.000010258 0.000001345 -0.000001592 8 1 0.000005910 0.000000387 -0.000007649 9 6 0.000000169 -0.000021674 -0.000010363 10 1 -0.000008337 0.000004621 0.000006769 11 1 -0.000002792 0.000004141 0.000000916 12 6 -0.000010024 0.000023068 0.000049230 13 1 0.000004956 -0.000001631 -0.000018923 14 6 0.000011051 -0.000010436 -0.000015211 15 1 -0.000002860 0.000002101 -0.000000504 16 1 0.000001499 0.000002114 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049230 RMS 0.000012848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013273 RMS 0.000005890 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -2.25D-07 DEPred=-2.51D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 3.76D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00213 0.00327 0.01437 0.01750 Eigenvalues --- 0.02669 0.02726 0.02896 0.03804 0.03988 Eigenvalues --- 0.04218 0.05102 0.05329 0.08892 0.09611 Eigenvalues --- 0.12806 0.14208 0.15025 0.15999 0.16000 Eigenvalues --- 0.16015 0.16207 0.16375 0.20737 0.21977 Eigenvalues --- 0.22311 0.25216 0.27818 0.28669 0.33187 Eigenvalues --- 0.36466 0.37154 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37260 0.37326 0.37341 0.38314 Eigenvalues --- 0.54464 0.59312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.21514081D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85170 0.11966 0.02793 0.00113 -0.00041 Iteration 1 RMS(Cart)= 0.00023596 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R2 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R3 2.48771 0.00000 -0.00001 0.00002 0.00000 2.48771 R4 2.03495 -0.00001 -0.00001 -0.00001 -0.00002 2.03493 R5 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R6 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05549 R7 2.05333 0.00000 0.00002 -0.00003 -0.00001 2.05332 R8 2.91722 -0.00001 -0.00006 0.00005 -0.00002 2.91721 R9 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R10 2.05203 0.00000 0.00001 -0.00001 0.00000 2.05202 R11 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R12 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R13 2.48695 0.00001 0.00000 0.00001 0.00001 2.48696 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A1 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 A2 2.14356 0.00000 0.00001 -0.00003 -0.00001 2.14355 A3 2.11528 0.00000 -0.00003 0.00001 -0.00001 2.11527 A4 2.07487 -0.00001 -0.00003 0.00000 -0.00003 2.07484 A5 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A6 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A7 1.89302 -0.00001 -0.00005 -0.00003 -0.00008 1.89294 A8 1.89886 0.00001 0.00000 0.00010 0.00010 1.89896 A9 2.00975 -0.00001 0.00002 -0.00004 -0.00002 2.00973 A10 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A11 1.90339 0.00001 0.00003 -0.00007 -0.00003 1.90336 A12 1.89549 -0.00001 0.00000 -0.00001 0.00000 1.89549 A13 1.91317 0.00000 0.00004 -0.00011 -0.00006 1.91310 A14 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A15 1.93506 -0.00001 -0.00005 0.00002 -0.00003 1.93503 A16 1.88364 0.00000 -0.00001 0.00004 0.00003 1.88367 A17 1.91768 0.00001 -0.00003 0.00019 0.00016 1.91784 A18 1.91084 0.00000 0.00005 -0.00012 -0.00007 1.91077 A19 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A20 2.17755 0.00000 0.00000 -0.00001 -0.00001 2.17754 A21 2.08914 -0.00001 -0.00003 -0.00001 -0.00004 2.08910 A22 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12616 A23 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A24 2.03026 0.00000 0.00002 -0.00001 0.00002 2.03028 D1 -3.14046 0.00000 -0.00001 0.00010 0.00010 -3.14036 D2 -0.00074 -0.00001 -0.00012 -0.00008 -0.00020 -0.00095 D3 0.00076 0.00000 0.00000 0.00005 0.00005 0.00081 D4 3.14047 -0.00001 -0.00012 -0.00013 -0.00025 3.14023 D5 2.14182 0.00000 0.00027 -0.00047 -0.00020 2.14162 D6 -2.12773 0.00000 0.00024 -0.00038 -0.00014 -2.12786 D7 0.00414 0.00000 0.00025 -0.00034 -0.00008 0.00406 D8 -1.00157 -0.00001 0.00015 -0.00064 -0.00049 -1.00206 D9 1.01206 0.00000 0.00013 -0.00056 -0.00043 1.01164 D10 -3.13926 0.00000 0.00014 -0.00051 -0.00037 -3.13963 D11 -1.05004 0.00000 -0.00019 0.00008 -0.00011 -1.05015 D12 1.00824 -0.00001 -0.00018 0.00005 -0.00013 1.00811 D13 3.11298 -0.00001 -0.00015 -0.00010 -0.00025 3.11273 D14 3.10103 0.00001 -0.00016 0.00019 0.00003 3.10106 D15 -1.12388 0.00000 -0.00015 0.00016 0.00001 -1.12386 D16 0.98087 0.00000 -0.00012 0.00001 -0.00011 0.98076 D17 1.08363 0.00000 -0.00018 0.00018 0.00000 1.08364 D18 -3.14127 0.00000 -0.00017 0.00015 -0.00002 -3.14129 D19 -1.03653 0.00000 -0.00013 0.00000 -0.00014 -1.03666 D20 -1.12748 -0.00001 -0.00031 -0.00001 -0.00032 -1.12781 D21 1.99795 0.00001 -0.00023 0.00061 0.00038 1.99833 D22 3.03819 0.00000 -0.00031 -0.00002 -0.00033 3.03786 D23 -0.11956 0.00001 -0.00023 0.00060 0.00037 -0.11919 D24 0.97240 -0.00001 -0.00031 -0.00011 -0.00042 0.97198 D25 -2.18536 0.00000 -0.00023 0.00051 0.00028 -2.18507 D26 0.01633 -0.00001 -0.00002 -0.00026 -0.00028 0.01605 D27 -3.12795 -0.00001 0.00002 -0.00040 -0.00038 -3.12833 D28 3.14114 0.00001 0.00007 0.00038 0.00045 3.14159 D29 -0.00315 0.00001 0.00011 0.00025 0.00035 -0.00280 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.147720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0839 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -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) 115.9862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.8172 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1966 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8814 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.8117 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3068 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.4618 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.7968 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.1505 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4238 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0562 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6037 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6163 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0141 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.8706 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9249 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8748 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4829 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5306 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7642 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8206 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8538 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3255 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9351 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0425 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0434 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9359 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.7175 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.9098 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.2372 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.3858 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.987 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8661 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -60.1631 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.7678 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3607 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.6757 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.3934 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.1995 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.0876 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9814 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.3886 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.6001 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.4738 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.0757 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.8504 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7143 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2118 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9358 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2185 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9738 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.474493 2.209888 -0.268400 2 1 0 -4.311166 1.776604 -1.235962 3 1 0 -5.449893 2.061949 0.154607 4 6 0 -3.546727 2.885203 0.376749 5 1 0 -3.779209 3.292390 1.346159 6 6 0 -2.137426 3.168030 -0.095937 7 1 0 -1.987511 4.245314 -0.107019 8 1 0 -1.437044 2.767860 0.632055 9 6 0 -1.784197 2.595677 -1.485445 10 1 0 -1.891097 1.517188 -1.472635 11 1 0 -2.480348 2.991835 -2.218644 12 6 0 -0.374333 2.967103 -1.877608 13 1 0 -0.193078 4.019608 -2.016072 14 6 0 0.611226 2.109421 -2.035738 15 1 0 0.468702 1.052272 -1.905684 16 1 0 1.600859 2.426864 -2.304015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072655 0.000000 3 H 1.073418 1.819836 0.000000 4 C 1.316441 2.100999 2.085459 0.000000 5 H 2.064468 3.041041 2.392690 1.076849 0.000000 6 C 2.531731 2.821501 3.501232 1.513126 2.188734 7 H 3.217776 3.573292 4.101661 2.124873 2.495991 8 H 3.216869 3.568284 4.102344 2.128312 2.504159 9 C 2.977873 2.668088 4.051169 2.580330 3.533195 10 H 2.933250 2.445413 3.950913 2.834219 3.829087 11 H 2.896810 2.407145 3.913465 2.807952 3.805941 12 C 4.469255 4.162649 5.541706 3.892674 4.700177 13 H 4.965880 4.753766 6.014847 4.273105 4.969283 14 C 5.384990 4.998035 6.444923 4.869343 5.666794 15 H 5.334413 4.880607 6.347757 4.969186 5.799772 16 H 6.410984 6.042815 7.476035 5.821874 6.558814 6 7 8 9 10 6 C 0.000000 7 H 1.087721 0.000000 8 H 1.086575 1.741297 0.000000 9 C 1.543727 2.159328 2.152666 0.000000 10 H 2.163621 3.052356 2.489993 1.083850 0.000000 11 H 2.157435 2.504608 3.043868 1.085885 1.754517 12 C 2.514601 2.714987 2.732666 1.509789 2.137014 13 H 2.862271 2.629719 3.182280 2.200182 3.072572 14 C 3.526836 3.877555 3.427254 2.505457 2.632384 15 H 3.813597 4.411768 3.607663 2.763015 2.443835 16 H 4.404511 4.583662 4.238590 3.486712 3.703034 11 12 13 14 15 11 H 0.000000 12 C 2.133592 0.000000 13 H 2.515742 1.076937 0.000000 14 C 3.220239 1.316036 2.072705 0.000000 15 H 3.543549 2.092384 3.042239 1.074611 0.000000 16 H 4.121011 2.091666 2.416186 1.073367 1.824815 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 -2.537153 0.726411 -0.003942 2 1 0 -1.959639 1.595380 0.244975 3 1 0 -3.595308 0.877367 -0.102657 4 6 0 -1.998296 -0.461445 -0.181844 5 1 0 -2.638236 -1.290796 -0.431360 6 6 0 -0.531211 -0.816515 -0.076312 7 1 0 -0.419401 -1.600927 0.668896 8 1 0 -0.205089 -1.241933 -1.021463 9 6 0 0.403775 0.357859 0.283880 10 1 0 0.330003 1.127784 -0.475400 11 1 0 0.083825 0.788005 1.228207 12 6 0 1.834183 -0.110393 0.402773 13 1 0 2.030048 -0.805876 1.201356 14 6 0 2.812957 0.257055 -0.396560 15 1 0 2.655752 0.948376 -1.204119 16 1 0 3.812504 -0.115217 -0.276410 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208893 0.398957 0.397238 0.546106 -0.044303 -0.070857 2 H 0.398957 0.464372 -0.022205 -0.051095 0.002226 -0.002890 3 H 0.397238 -0.022205 0.465276 -0.051175 -0.002687 0.002538 4 C 0.546106 -0.051095 -0.051175 5.243209 0.403689 0.270208 5 H -0.044303 0.002226 -0.002687 0.403689 0.461665 -0.041560 6 C -0.070857 -0.002890 0.002538 0.270208 -0.041560 5.454853 7 H 0.001087 0.000055 -0.000052 -0.048981 -0.000781 0.384063 8 H 0.000889 0.000057 -0.000050 -0.046854 -0.000702 0.381405 9 C -0.004998 0.000925 0.000052 -0.065702 0.002252 0.243094 10 H 0.000923 0.000387 -0.000016 -0.000167 -0.000008 -0.042655 11 H 0.000796 0.000506 -0.000017 0.000401 -0.000012 -0.049082 12 C -0.000019 0.000034 0.000000 0.003910 -0.000037 -0.087229 13 H 0.000000 0.000000 0.000000 -0.000039 0.000000 -0.000211 14 C 0.000000 -0.000001 0.000000 -0.000027 0.000000 0.000863 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000070 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001087 0.000889 -0.004998 0.000923 0.000796 -0.000019 2 H 0.000055 0.000057 0.000925 0.000387 0.000506 0.000034 3 H -0.000052 -0.000050 0.000052 -0.000016 -0.000017 0.000000 4 C -0.048981 -0.046854 -0.065702 -0.000167 0.000401 0.003910 5 H -0.000781 -0.000702 0.002252 -0.000008 -0.000012 -0.000037 6 C 0.384063 0.381405 0.243094 -0.042655 -0.049082 -0.087229 7 H 0.515695 -0.027958 -0.044979 0.003086 -0.001964 -0.000283 8 H -0.027958 0.503681 -0.043917 -0.002019 0.003377 0.000279 9 C -0.044979 -0.043917 5.442561 0.391869 0.385752 0.281990 10 H 0.003086 -0.002019 0.391869 0.493012 -0.024290 -0.048453 11 H -0.001964 0.003377 0.385752 -0.024290 0.505919 -0.046788 12 C -0.000283 0.000279 0.281990 -0.048453 -0.046788 5.262781 13 H 0.001522 0.000202 -0.040229 0.002180 -0.000628 0.398013 14 C 0.000221 0.000937 -0.080892 0.001749 0.001046 0.545344 15 H 0.000004 0.000070 -0.001942 0.002216 0.000060 -0.054688 16 H 0.000000 -0.000011 0.002644 0.000056 -0.000061 -0.051232 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000039 -0.000027 -0.000002 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000211 0.000863 0.000070 -0.000070 7 H 0.001522 0.000221 0.000004 0.000000 8 H 0.000202 0.000937 0.000070 -0.000011 9 C -0.040229 -0.080892 -0.001942 0.002644 10 H 0.002180 0.001749 0.002216 0.000056 11 H -0.000628 0.001046 0.000060 -0.000061 12 C 0.398013 0.545344 -0.054688 -0.051232 13 H 0.459693 -0.041038 0.002308 -0.002104 14 C -0.041038 5.195995 0.399759 0.395944 15 H 0.002308 0.399759 0.468384 -0.021592 16 H -0.002104 0.395944 -0.021592 0.466397 Mulliken charges: 1 1 C -0.434712 2 H 0.208674 3 H 0.211098 4 C -0.203481 5 H 0.220258 6 C -0.442539 7 H 0.219264 8 H 0.230613 9 C -0.468481 10 H 0.222129 11 H 0.224985 12 C -0.203621 13 H 0.220330 14 C -0.419901 15 H 0.205355 16 H 0.210029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014940 4 C 0.016777 6 C 0.007338 9 C -0.021367 12 C 0.016709 14 C -0.004517 Electronic spatial extent (au): = 850.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= -0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1399 ZZ= -40.2057 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7800 ZZ= -1.2858 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5993 YYY= -0.0929 ZZZ= 0.7312 XYY= -4.5059 XXY= -2.5093 XXZ= -3.7594 XZZ= 4.2686 YZZ= -0.6310 YYZ= -0.0362 XYZ= -5.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9834 YYYY= -142.4328 ZZZZ= -81.5581 XXXY= -13.2961 XXXZ= -0.6697 YYYX= -0.3553 YYYZ= -1.4746 ZZZX= -1.0853 ZZZY= -1.7992 XXYY= -182.6011 XXZZ= -185.1262 YYZZ= -35.7247 XXYZ= -5.6813 YYXZ= -0.7695 ZZXY= 1.9129 N-N= 2.153697058670D+02 E-N=-9.689067920596D+02 KE= 2.312797384777D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|ETZ13|18-Jan-2016| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-4.4744933231,2.2098884699,-0.2683995017|H,-4.311165 9961,1.7766040974,-1.2359619519|H,-5.4498934339,2.0619494831,0.1546068 468|C,-3.5467266373,2.8852033167,0.376748678|H,-3.7792090969,3.2923900 146,1.3461585459|C,-2.1374263265,3.1680304026,-0.0959369587|H,-1.98751 12237,4.2453141257,-0.1070186787|H,-1.4370440029,2.7678595152,0.632055 4115|C,-1.7841968972,2.5956771925,-1.4854454268|H,-1.8910968985,1.5171 875293,-1.4726347839|H,-2.4803477603,2.9918347433,-2.2186438503|C,-0.3 743331828,2.9671026001,-1.8776078404|H,-0.1930777107,4.0196077285,-2.0 160720113|C,0.6112258422,2.1094208153,-2.0357376776|H,0.4687023403,1.0 522723288,-1.9056839502|H,1.6008593073,2.426863887,-2.3040153907||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6909706|RMSD=3.135e-009|RMSF=1. 285e-005|Dipole=0.0230319,0.0915678,0.0679832|Quadrupole=0.298846,0.39 52144,-0.6940604,0.4756282,-0.3472361,0.6529256|PG=C01 [X(C6H10)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:18:00 2016.