Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4476. 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 19-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTRAP(b).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 -2.61217 0.05274 -0.04242 H -2.19666 -0.93134 -0.10452 H -3.68 -0.01173 -0.02021 C -2.17287 0.87378 -1.269 H -2.51996 0.39571 -2.16112 H -1.10505 0.93824 -1.29121 C -2.11262 0.7408 1.24157 H -1.2109 1.31655 1.22388 C -2.77089 2.29011 -1.17963 H -2.95644 2.73314 -0.22349 C -2.81507 0.61707 2.39388 H -3.71679 0.04132 2.41156 H -2.46798 1.09514 3.286 C -3.06214 2.97535 -2.31196 H -2.87659 2.53232 -3.26809 H -3.47765 3.95943 -2.24986 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612171 0.052736 -0.042419 2 1 0 -2.196665 -0.931336 -0.104517 3 1 0 -3.679997 -0.011725 -0.020206 4 6 0 -2.172873 0.873780 -1.269001 5 1 0 -2.519964 0.395712 -2.161121 6 1 0 -1.105047 0.938241 -1.291214 7 6 0 -2.112619 0.740797 1.241567 8 1 0 -1.210902 1.316551 1.223880 9 6 0 -2.770891 2.290108 -1.179626 10 1 0 -2.956442 2.733143 -0.223493 11 6 0 -2.815075 0.617072 2.393875 12 1 0 -3.716792 0.041317 2.411562 13 1 0 -2.467983 1.095140 3.285995 14 6 0 -3.062139 2.975355 -2.311960 15 1 0 -2.876588 2.532320 -3.268093 16 1 0 -3.477647 3.959427 -2.249862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 2.790944 3.067328 2.708485 3.744306 9 C 2.514809 3.444314 2.732978 1.540000 2.148263 10 H 2.708485 3.744306 2.845902 2.272510 3.067328 11 C 2.509019 3.003658 2.640315 3.727598 4.569911 12 H 2.691159 3.096368 2.432624 4.077159 4.739981 13 H 3.490808 3.959267 3.691218 4.569911 5.492083 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.077159 4.739981 4.203142 2.691159 2.432624 16 H 4.569911 5.492083 4.558767 3.490808 3.691218 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 2.148263 2.948875 3.026256 0.000000 10 H 2.790944 2.613022 2.673674 1.070000 0.000000 11 C 4.075197 1.355200 2.105120 3.946000 3.368733 12 H 4.619116 2.105120 3.052261 4.341477 3.842860 13 H 4.778395 2.105120 2.425200 4.632654 3.903608 14 C 3.003658 4.303765 4.322138 1.355200 2.105120 15 H 3.096368 4.912254 4.942715 2.105120 3.052261 16 H 3.959267 4.940947 4.918314 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.269480 5.599000 5.935093 0.000000 15 H 5.977445 6.258556 6.722241 1.070000 0.000000 16 H 5.759742 6.094066 6.314212 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 0.692824 0.932272 -0.322322 2 1 0 1.116232 1.906204 -0.191628 3 1 0 0.677895 0.686651 -1.363642 4 6 0 -0.745134 0.919489 0.228780 5 1 0 -1.335756 1.638920 -0.298938 6 1 0 -0.730205 1.165110 1.270100 7 6 0 1.542877 -0.103171 0.437197 8 1 0 1.316252 -0.337336 1.456367 9 6 0 -1.354526 -0.482245 0.040679 10 1 0 -0.723152 -1.346037 0.052129 11 6 0 2.577954 -0.717780 -0.185248 12 1 0 2.804579 -0.483615 -1.204418 13 1 0 3.168575 -1.437210 0.342470 14 6 0 -2.690451 -0.621743 -0.139352 15 1 0 -3.321824 0.242049 -0.150801 16 1 0 -3.113859 -1.595675 -0.270047 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949558 1.7598772 1.5583797 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 215.8553165543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4722697. 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) = -231.680690659 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446335 0.387249 0.389456 0.248611 -0.039105 -0.046765 2 H 0.387249 0.490427 -0.021378 -0.042987 -0.001541 -0.001435 3 H 0.389456 -0.021378 0.484241 -0.042144 -0.001289 0.003274 4 C 0.248611 -0.042987 -0.042144 5.448924 0.395193 0.384550 5 H -0.039105 -0.001541 -0.001289 0.395193 0.480606 -0.021844 6 H -0.046765 -0.001435 0.003274 0.384550 -0.021844 0.502964 7 C 0.272556 -0.046075 -0.046859 -0.088569 0.003823 -0.002003 8 H -0.032774 0.001007 0.001736 -0.002099 0.000029 0.001851 9 C -0.089802 0.004117 -0.000067 0.270990 -0.045176 -0.048435 10 H -0.004335 0.000094 0.000496 -0.031507 0.001549 0.001099 11 C -0.084069 -0.001143 -0.000018 0.002681 -0.000063 0.000031 12 H -0.001363 0.000254 0.001619 0.000019 0.000001 0.000002 13 H 0.002611 -0.000058 0.000058 -0.000076 0.000001 0.000001 14 C 0.002707 -0.000049 0.000188 -0.084349 -0.000328 -0.001252 15 H 0.000004 0.000000 0.000009 -0.001385 0.001607 0.000284 16 H -0.000074 0.000000 -0.000003 0.002630 0.000062 -0.000062 7 8 9 10 11 12 1 C 0.272556 -0.032774 -0.089802 -0.004335 -0.084069 -0.001363 2 H -0.046075 0.001007 0.004117 0.000094 -0.001143 0.000254 3 H -0.046859 0.001736 -0.000067 0.000496 -0.000018 0.001619 4 C -0.088569 -0.002099 0.270990 -0.031507 0.002681 0.000019 5 H 0.003823 0.000029 -0.045176 0.001549 -0.000063 0.000001 6 H -0.002003 0.001851 -0.048435 0.001099 0.000031 0.000002 7 C 5.307826 0.397992 -0.005981 0.004838 0.537397 -0.054026 8 H 0.397992 0.443255 0.000127 0.000157 -0.038507 0.001957 9 C -0.005981 0.000127 5.311986 0.394423 -0.000387 -0.000002 10 H 0.004838 0.000157 0.394423 0.428356 0.000844 0.000012 11 C 0.537397 -0.038507 -0.000387 0.000844 5.214323 0.400032 12 H -0.054026 0.001957 -0.000002 0.000012 0.400032 0.461016 13 H -0.051294 -0.001271 -0.000002 0.000027 0.393950 -0.018763 14 C 0.000104 -0.000025 0.538754 -0.036862 0.000012 0.000000 15 H -0.000002 0.000000 -0.054627 0.001878 0.000000 0.000000 16 H 0.000000 0.000000 -0.051284 -0.001150 0.000000 0.000000 13 14 15 16 1 C 0.002611 0.002707 0.000004 -0.000074 2 H -0.000058 -0.000049 0.000000 0.000000 3 H 0.000058 0.000188 0.000009 -0.000003 4 C -0.000076 -0.084349 -0.001385 0.002630 5 H 0.000001 -0.000328 0.001607 0.000062 6 H 0.000001 -0.001252 0.000284 -0.000062 7 C -0.051294 0.000104 -0.000002 0.000000 8 H -0.001271 -0.000025 0.000000 0.000000 9 C -0.000002 0.538754 -0.054627 -0.051284 10 H 0.000027 -0.036862 0.001878 -0.001150 11 C 0.393950 0.000012 0.000000 0.000000 12 H -0.018763 0.000000 0.000000 0.000000 13 H 0.464194 0.000000 0.000000 0.000000 14 C 0.000000 5.212627 0.400392 0.394393 15 H 0.000000 0.400392 0.465645 -0.019057 16 H 0.000000 0.394393 -0.019057 0.465251 Mulliken charges: 1 1 C -0.451244 2 H 0.231518 3 H 0.230682 4 C -0.460480 5 H 0.226477 6 H 0.227743 7 C -0.229727 8 H 0.226565 9 C -0.224634 10 H 0.240081 11 C -0.425081 12 H 0.209243 13 H 0.210623 14 C -0.426312 15 H 0.205252 16 H 0.209293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010957 4 C -0.006260 7 C -0.003161 9 C 0.015448 11 C -0.005215 14 C -0.011767 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2915 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= -20.4574 XXXZ= -1.5537 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4499 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553165543D+02 E-N=-9.698064473771D+02 KE= 2.311302371999D+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 0.021730844 0.020302498 0.006967394 2 1 0.003204250 -0.011044389 -0.000165083 3 1 -0.008745554 -0.002467941 0.001258273 4 6 -0.018522756 0.015659920 0.018110024 5 1 -0.000429091 -0.002204003 -0.009757068 6 1 0.011279672 -0.000665806 -0.000885453 7 6 -0.043141296 -0.021043958 0.036925805 8 1 0.003737185 -0.000384390 -0.003613206 9 6 -0.003994433 0.011534209 -0.059079307 10 1 0.001482354 -0.002471702 0.003370743 11 6 0.033018297 0.010308627 -0.041848402 12 1 -0.002684767 0.000458272 0.004455654 13 1 -0.003159835 -0.001562632 0.004645611 14 6 0.008690875 -0.021772012 0.049040987 15 1 -0.001804884 0.003001270 -0.004297722 16 1 -0.000660862 0.002352037 -0.005128250 ------------------------------------------------------------------- Cartesian Forces: Max 0.059079307 RMS 0.018070893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770015 RMS 0.009151993 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.56859229D-02 EMin= 2.36824131D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654501 RMS(Int)= 0.00205097 Iteration 2 RMS(Cart)= 0.00267763 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R2 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R3 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R4 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R5 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R6 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R7 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R8 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R9 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R10 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R11 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R12 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R15 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 A1 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A2 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A3 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A4 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A5 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A6 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A7 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A8 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A9 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A10 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A11 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A12 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A13 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A14 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A15 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A16 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A17 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A18 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A19 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A20 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A21 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A22 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A23 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D2 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D3 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D4 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D5 -3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D6 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D7 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D8 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D9 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D10 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D11 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D12 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D13 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D14 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D15 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D16 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D17 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D18 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D19 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D20 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D21 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D22 0.00000 -0.00084 0.00000 -0.02208 -0.02218 -0.02218 D23 3.14159 -0.00080 0.00000 -0.02100 -0.02110 3.12049 D24 -3.14159 -0.00047 0.00000 -0.00879 -0.00869 3.13290 D25 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D26 0.00000 0.00039 0.00000 0.00887 0.00885 0.00885 D27 3.14159 0.00024 0.00000 0.00527 0.00526 -3.13634 D28 3.14159 0.00046 0.00000 0.01126 0.01128 -3.13032 D29 0.00000 0.00031 0.00000 0.00766 0.00768 0.00768 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.226552 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603188 0.080048 -0.020377 2 1 0 -2.190615 -0.920686 -0.102622 3 1 0 -3.682466 0.002634 -0.006311 4 6 0 -2.168946 0.919318 -1.255563 5 1 0 -2.482645 0.422144 -2.164681 6 1 0 -1.086080 0.991507 -1.266406 7 6 0 -2.132971 0.681506 1.298891 8 1 0 -1.190552 1.196665 1.287168 9 6 0 -2.774895 2.317585 -1.259114 10 1 0 -2.954218 2.770915 -0.303973 11 6 0 -2.803965 0.588510 2.425308 12 1 0 -3.751248 0.086228 2.462394 13 1 0 -2.426057 1.011149 3.336212 14 6 0 -3.081538 2.973390 -2.356230 15 1 0 -2.921756 2.538395 -3.324128 16 1 0 -3.502654 3.959331 -2.315201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.082142 1.757104 0.000000 4 C 1.555193 2.171488 2.166029 0.000000 5 H 2.174764 2.478016 2.504819 1.082628 0.000000 6 H 2.164477 2.496172 3.050725 1.085323 1.755410 7 C 1.524246 2.129456 2.136669 2.565752 3.490827 8 H 2.225320 2.723016 3.050973 2.738550 3.766251 9 C 2.563304 3.487874 2.784277 1.523922 2.120886 10 H 2.728445 3.775123 2.877903 2.224992 3.033371 11 C 2.506037 3.007374 2.650997 3.749866 4.604228 12 H 2.735367 3.166821 2.471077 4.125642 4.809575 13 H 3.487838 3.951329 3.710543 4.599884 5.532626 14 C 3.749194 4.586537 3.835182 2.502699 2.627588 15 H 4.130342 4.783086 4.244605 2.732599 2.452683 16 H 4.596096 5.516478 4.584622 3.484723 3.684395 6 7 8 9 10 6 H 0.000000 7 C 2.787979 0.000000 8 H 2.563931 1.074095 0.000000 9 C 2.147239 3.103581 3.201587 0.000000 10 H 2.753636 2.758487 2.849651 1.072362 0.000000 11 C 4.091734 1.314419 2.065991 4.070076 3.497777 12 H 4.671894 2.080124 3.028431 4.447678 3.936443 13 H 4.793747 2.084524 2.399890 4.790145 4.077582 14 C 3.016195 4.417286 4.472910 1.314447 2.066147 15 H 3.161770 5.044058 5.105032 2.081972 3.029267 16 H 3.968348 5.067724 5.094624 2.083334 2.399615 11 12 13 14 15 11 C 0.000000 12 H 1.072850 0.000000 13 H 1.072933 1.837163 0.000000 14 C 5.350496 5.657150 6.056727 0.000000 15 H 6.072227 6.339165 6.851155 1.073116 0.000000 16 H 5.858586 6.155334 6.464465 1.072894 1.836964 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 0.701315 0.892582 -0.331747 2 1 0 1.116776 1.891316 -0.240247 3 1 0 0.679513 0.628337 -1.380904 4 6 0 -0.750654 0.885692 0.225357 5 1 0 -1.346225 1.624615 -0.295577 6 1 0 -0.723357 1.153908 1.276662 7 6 0 1.621898 -0.074758 0.403171 8 1 0 1.435030 -0.218938 1.451013 9 6 0 -1.437901 -0.464320 0.059534 10 1 0 -0.813335 -1.334994 0.102020 11 6 0 2.618113 -0.713524 -0.168870 12 1 0 2.821171 -0.593197 -1.215434 13 1 0 3.253799 -1.371678 0.391416 14 6 0 -2.731095 -0.602340 -0.131178 15 1 0 -3.376671 0.252989 -0.187941 16 1 0 -3.176761 -1.572362 -0.238609 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975010 1.6844120 1.5098504 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 215.3570841392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011765 -0.002033 0.001162 Ang= 1.37 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=4722599. 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) = -231.688923494 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.003446177 0.006673185 0.001066120 2 1 -0.000053781 -0.000279476 -0.002552800 3 1 -0.001237308 -0.002239794 -0.000460379 4 6 -0.004931155 0.003710265 0.005384248 5 1 0.002393154 -0.003243190 -0.000199110 6 1 0.000939112 -0.000070666 0.000136988 7 6 -0.002237315 -0.001003024 -0.005865080 8 1 0.002665850 -0.000688878 -0.001505921 9 6 0.001989960 -0.005780006 0.000642863 10 1 0.001294694 -0.000025113 0.002989859 11 6 0.000629707 0.001656836 -0.000636788 12 1 -0.001480776 0.000205620 0.002915737 13 1 -0.001632403 -0.000988368 0.001209229 14 6 -0.000902329 -0.000097887 0.001614827 15 1 -0.000992281 0.001882484 -0.002422150 16 1 0.000108692 0.000288012 -0.002317644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006673185 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458601 RMS 0.002010561 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= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714448D-03 EMin= 2.33992194D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213014 RMS(Int)= 0.00671694 Iteration 2 RMS(Cart)= 0.00896402 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003775 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R2 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R3 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R4 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R5 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R6 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R7 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R8 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R9 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R10 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R11 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R12 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R13 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R14 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 R15 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 A1 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A2 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A3 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A4 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A5 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A6 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A7 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A8 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A9 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A10 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A11 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A12 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A13 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A14 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A15 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A16 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A17 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A18 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A19 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A20 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A21 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A22 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A23 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 0.98779 -0.00158 -0.00233 -0.05459 -0.05692 0.93087 D2 -1.07436 -0.00046 -0.00107 -0.03523 -0.03633 -1.11068 D3 3.08307 0.00014 -0.00230 -0.02704 -0.02936 3.05371 D4 -1.07674 -0.00058 -0.00116 -0.03717 -0.03832 -1.11506 D5 -3.13889 0.00053 0.00011 -0.01781 -0.01772 3.12658 D6 1.01854 0.00113 -0.00112 -0.00962 -0.01076 1.00778 D7 3.09011 -0.00122 -0.00202 -0.05319 -0.05517 3.03494 D8 1.02796 -0.00010 -0.00075 -0.03383 -0.03458 0.99339 D9 -1.09780 0.00050 -0.00198 -0.02565 -0.02761 -1.12541 D10 1.53219 -0.00179 -0.00151 -0.19237 -0.19392 1.33827 D11 -1.59625 -0.00162 -0.00100 -0.18062 -0.18174 -1.77799 D12 -2.69963 -0.00074 -0.00320 -0.18778 -0.19090 -2.89053 D13 0.45512 -0.00057 -0.00269 -0.17604 -0.17871 0.27640 D14 -0.58164 -0.00055 -0.00228 -0.17869 -0.18090 -0.76254 D15 2.57311 -0.00039 -0.00176 -0.16695 -0.16872 2.40439 D16 0.55200 0.00098 0.00111 0.12475 0.12585 0.67785 D17 -2.58723 0.00080 0.00121 0.11247 0.11374 -2.47349 D18 2.66786 0.00003 0.00196 0.12792 0.12980 2.79766 D19 -0.47137 -0.00016 0.00205 0.11564 0.11769 -0.35369 D20 -1.56580 0.00118 0.00020 0.13340 0.13358 -1.43222 D21 1.57816 0.00100 0.00029 0.12113 0.12147 1.69963 D22 -0.02218 -0.00033 -0.00087 -0.01445 -0.01538 -0.03755 D23 3.12049 -0.00039 -0.00083 -0.01673 -0.01761 3.10288 D24 3.13290 -0.00013 -0.00034 -0.00223 -0.00252 3.13038 D25 -0.00762 -0.00020 -0.00030 -0.00450 -0.00475 -0.01237 D26 0.00885 0.00019 0.00035 0.00998 0.01038 0.01923 D27 -3.13634 0.00033 0.00021 0.01452 0.01477 -3.12156 D28 -3.13032 0.00001 0.00044 -0.00257 -0.00218 -3.13250 D29 0.00768 0.00014 0.00030 0.00196 0.00221 0.00989 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.500294 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569153 0.058618 -0.048327 2 1 0 -2.152817 -0.939184 -0.166260 3 1 0 -3.650541 -0.032046 -0.059474 4 6 0 -2.116785 0.925443 -1.243845 5 1 0 -2.373391 0.419742 -2.169039 6 1 0 -1.033488 1.022766 -1.214785 7 6 0 -2.114489 0.626583 1.280246 8 1 0 -1.097140 0.980069 1.308538 9 6 0 -2.751311 2.300972 -1.225971 10 1 0 -2.847783 2.755336 -0.255299 11 6 0 -2.854048 0.684184 2.365916 12 1 0 -3.876058 0.350973 2.375131 13 1 0 -2.469651 1.065843 3.292481 14 6 0 -3.163827 2.946887 -2.294285 15 1 0 -3.092033 2.523122 -3.279878 16 1 0 -3.591280 3.929332 -2.229781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087590 0.000000 3 H 1.085239 1.754275 0.000000 4 C 1.544437 2.153909 2.161464 0.000000 5 H 2.160129 2.430321 2.507088 1.085156 0.000000 6 H 2.156032 2.490291 3.048989 1.088049 1.752022 7 C 1.514731 2.132012 2.141984 2.541723 3.465167 8 H 2.203855 2.640647 3.068499 2.749058 3.746508 9 C 2.539327 3.461184 2.759040 1.514933 2.138043 10 H 2.718963 3.760370 2.907277 2.204560 3.056541 11 C 2.510193 3.088522 2.651397 3.692172 4.568017 12 H 2.768866 3.330575 2.474846 4.064732 4.786671 13 H 3.490759 4.010412 3.719605 4.552195 5.500447 14 C 3.706759 4.544467 3.755703 2.507181 2.650836 15 H 4.097574 4.750190 4.148712 2.765704 2.484877 16 H 4.559157 5.479940 4.517328 3.488489 3.715395 6 7 8 9 10 6 H 0.000000 7 C 2.747854 0.000000 8 H 2.524486 1.077382 0.000000 9 C 2.141227 3.080624 3.302242 0.000000 10 H 2.685903 2.725290 2.943112 1.076084 0.000000 11 C 4.031190 1.314894 2.071792 3.940331 3.340730 12 H 4.628067 2.092333 3.042330 4.246821 3.709107 13 H 4.730736 2.090019 2.413954 4.692684 3.947671 14 C 3.066905 4.388871 4.595639 1.314789 2.072207 15 H 3.279221 5.034599 5.235855 2.093795 3.043298 16 H 4.002580 5.040769 5.238185 2.089196 2.414464 11 12 13 14 15 11 C 0.000000 12 H 1.074998 0.000000 13 H 1.073287 1.824979 0.000000 14 C 5.189726 5.389758 5.935668 0.000000 15 H 5.942502 6.108360 6.760690 1.075233 0.000000 16 H 5.674057 5.838747 6.320838 1.073348 1.824659 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 0.685627 0.904324 -0.384823 2 1 0 1.070852 1.921346 -0.373787 3 1 0 0.635443 0.582122 -1.419913 4 6 0 -0.736260 0.909733 0.218081 5 1 0 -1.342492 1.643400 -0.303244 6 1 0 -0.673133 1.219137 1.259299 7 6 0 1.635336 0.011061 0.386243 8 1 0 1.575187 0.088585 1.459148 9 6 0 -1.399992 -0.449277 0.131060 10 1 0 -0.756691 -1.292736 0.311887 11 6 0 2.513846 -0.800935 -0.159492 12 1 0 2.597533 -0.913601 -1.225289 13 1 0 3.187918 -1.387243 0.435331 14 6 0 -2.673402 -0.642772 -0.132867 15 1 0 -3.345828 0.173471 -0.327073 16 1 0 -3.099712 -1.627285 -0.165565 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131795 1.7603036 1.5571542 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 216.2941330845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.032306 -0.004285 0.000795 Ang= 3.74 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=4722782. 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) = -231.691039402 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.001448605 0.000410817 0.001751005 2 1 0.000226880 0.000523716 0.000110618 3 1 0.000660153 -0.000820452 0.000307615 4 6 -0.001343227 0.001609742 -0.001262750 5 1 0.001149161 0.000573164 -0.000031340 6 1 -0.000405475 0.000320086 0.000417524 7 6 0.001173244 -0.001901194 -0.002692747 8 1 0.000346317 -0.001093549 0.000272557 9 6 0.001818169 -0.001751368 0.001490395 10 1 0.000794849 0.000103199 -0.000286667 11 6 -0.001628876 0.001227437 0.001238233 12 1 0.000371326 -0.000202335 0.000072595 13 1 -0.000169626 0.000466783 -0.000013528 14 6 -0.001252718 0.000420692 -0.001517015 15 1 0.000020325 0.000148597 0.000181539 16 1 -0.000311897 -0.000035335 -0.000038033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692747 RMS 0.001002435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939210 RMS 0.000593403 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422360D-03 EMin= 1.53720316D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176020 RMS(Int)= 0.02448761 Iteration 2 RMS(Cart)= 0.04413521 RMS(Int)= 0.00092885 Iteration 3 RMS(Cart)= 0.00138880 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R2 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R3 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R4 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R5 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R6 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R7 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R8 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R9 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R10 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R11 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R12 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R13 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R14 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 R15 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 A1 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A2 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A3 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A4 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A5 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A6 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A7 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A8 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A9 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A10 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A11 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A12 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A13 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A14 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A15 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A16 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A17 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A18 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A19 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A20 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A21 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A22 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A23 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 0.93087 0.00000 -0.03670 -0.01406 -0.05075 0.88012 D2 -1.11068 -0.00008 -0.02342 -0.02077 -0.04421 -1.15489 D3 3.05371 0.00010 -0.01893 -0.01899 -0.03794 3.01577 D4 -1.11506 -0.00010 -0.02470 -0.02094 -0.04563 -1.16069 D5 3.12658 -0.00019 -0.01143 -0.02765 -0.03909 3.08749 D6 1.00778 0.00000 -0.00694 -0.02587 -0.03282 0.97496 D7 3.03494 -0.00029 -0.03557 -0.02033 -0.05587 2.97907 D8 0.99339 -0.00037 -0.02229 -0.02704 -0.04932 0.94406 D9 -1.12541 -0.00019 -0.01780 -0.02526 -0.04305 -1.16846 D10 1.33827 -0.00045 -0.12503 -0.13012 -0.25519 1.08308 D11 -1.77799 -0.00077 -0.11717 -0.16743 -0.28462 -2.06261 D12 -2.89053 -0.00070 -0.12308 -0.13636 -0.25942 3.13323 D13 0.27640 -0.00101 -0.11522 -0.17368 -0.28886 -0.01246 D14 -0.76254 -0.00064 -0.11663 -0.13527 -0.25189 -1.01444 D15 2.40439 -0.00095 -0.10877 -0.17258 -0.28133 2.12306 D16 0.67785 0.00038 0.08114 0.11224 0.19338 0.87123 D17 -2.47349 0.00061 0.07333 0.14076 0.21409 -2.25940 D18 2.79766 0.00067 0.08368 0.11854 0.20222 2.99987 D19 -0.35369 0.00090 0.07587 0.14706 0.22292 -0.13076 D20 -1.43222 0.00032 0.08612 0.11017 0.19630 -1.23592 D21 1.69963 0.00055 0.07831 0.13869 0.21701 1.91663 D22 -0.03755 0.00044 -0.00991 0.03649 0.02659 -0.01097 D23 3.10288 0.00058 -0.01135 0.04466 0.03332 3.13620 D24 3.13038 0.00011 -0.00162 -0.00240 -0.00403 3.12635 D25 -0.01237 0.00025 -0.00306 0.00577 0.00270 -0.00967 D26 0.01923 -0.00017 0.00669 -0.01884 -0.01215 0.00708 D27 -3.12156 -0.00037 0.00952 -0.03086 -0.02133 3.14029 D28 -3.13250 0.00007 -0.00140 0.01085 0.00945 -3.12305 D29 0.00989 -0.00014 0.00143 -0.00117 0.00026 0.01015 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.729675 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525435 0.024234 -0.088153 2 1 0 -2.113565 -0.969767 -0.247281 3 1 0 -3.606239 -0.062925 -0.132267 4 6 0 -2.035228 0.949819 -1.225107 5 1 0 -2.223254 0.475056 -2.182567 6 1 0 -0.957447 1.073557 -1.137208 7 6 0 -2.095111 0.515956 1.270354 8 1 0 -1.029541 0.621973 1.398180 9 6 0 -2.699166 2.302995 -1.178456 10 1 0 -2.679940 2.786535 -0.216616 11 6 0 -2.905236 0.815000 2.264854 12 1 0 -3.973864 0.737100 2.176092 13 1 0 -2.538784 1.157017 3.214290 14 6 0 -3.285043 2.893554 -2.199279 15 1 0 -3.341530 2.438673 -3.172206 16 1 0 -3.744410 3.859862 -2.109263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087656 0.000000 3 H 1.085211 1.750333 0.000000 4 C 1.545856 2.155711 2.165185 0.000000 5 H 2.163590 2.417619 2.530969 1.085119 0.000000 6 H 2.158744 2.510727 3.052474 1.088416 1.747354 7 C 1.507485 2.123895 2.141485 2.533604 3.455540 8 H 2.191843 2.533039 3.074204 2.828520 3.777338 9 C 2.532132 3.452678 2.741327 1.508003 2.139179 10 H 2.769599 3.798885 2.997427 2.192312 3.068625 11 C 2.511215 3.181659 2.647328 3.599293 4.512229 12 H 2.780815 3.499549 2.470568 3.920677 4.704382 13 H 3.491347 4.084911 3.718489 4.472666 5.448917 14 C 3.642370 4.484185 3.621668 2.507819 2.641365 15 H 4.000863 4.656237 3.945795 2.777464 2.466924 16 H 4.503646 5.426965 4.394982 3.488751 3.711630 6 7 8 9 10 6 H 0.000000 7 C 2.720579 0.000000 8 H 2.576299 1.078434 0.000000 9 C 2.132323 3.091126 3.500362 0.000000 10 H 2.597839 2.776442 3.164919 1.076716 0.000000 11 C 3.928709 1.317102 2.075238 3.756724 3.177326 12 H 4.493321 2.097374 3.047530 3.915339 3.405800 13 H 4.630672 2.094443 2.421227 4.542599 3.800837 14 C 3.139759 4.371186 4.815504 1.316849 2.075706 15 H 3.418860 4.998674 5.434530 2.099066 3.048643 16 H 4.059008 5.032266 5.491502 2.093507 2.422238 11 12 13 14 15 11 C 0.000000 12 H 1.075134 0.000000 13 H 1.073635 1.820341 0.000000 14 C 4.938939 4.926322 5.734038 0.000000 15 H 5.691070 5.647964 6.563107 1.075497 0.000000 16 H 5.395210 5.307406 6.090904 1.073718 1.819873 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 0.672066 0.917930 -0.454736 2 1 0 1.032667 1.940090 -0.545037 3 1 0 0.566992 0.522334 -1.459795 4 6 0 -0.709620 0.941013 0.238144 5 1 0 -1.351787 1.658311 -0.262444 6 1 0 -0.583207 1.287161 1.262278 7 6 0 1.683550 0.113375 0.321218 8 1 0 1.852135 0.449559 1.331950 9 6 0 -1.360431 -0.419296 0.247030 10 1 0 -0.735112 -1.220755 0.601937 11 6 0 2.341276 -0.931284 -0.137958 12 1 0 2.193785 -1.308265 -1.133972 13 1 0 3.055420 -1.462958 0.462052 14 6 0 -2.590822 -0.671635 -0.148639 15 1 0 -3.242848 0.096142 -0.525567 16 1 0 -3.004164 -1.662239 -0.121756 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824847 1.8768839 1.6236151 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 217.2632387220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.035052 -0.007906 0.005793 Ang= 4.17 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=4722958. 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) = -231.692401984 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.002794740 -0.003293449 0.001139558 2 1 0.000402457 0.000552030 -0.000276504 3 1 0.000685720 0.000642627 0.000082858 4 6 0.001922881 0.000684309 -0.003166753 5 1 -0.000424137 0.000749614 0.000146988 6 1 -0.000403700 -0.000190722 0.000821459 7 6 0.000903093 0.001024431 0.001296644 8 1 -0.000751465 -0.000545254 0.000774482 9 6 -0.001120093 0.001181471 0.000656388 10 1 0.000375742 0.000430281 -0.001294689 11 6 -0.000470036 0.000887826 -0.000096473 12 1 0.000543024 -0.000874123 -0.000844436 13 1 0.000777820 -0.000057351 -0.000348161 14 6 -0.000913699 -0.000701162 -0.000325336 15 1 0.000916187 -0.000473778 0.000639898 16 1 0.000350946 -0.000016749 0.000794078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293449 RMS 0.001065486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490062 RMS 0.000663720 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68998610D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09368000 RMS(Int)= 0.00379631 Iteration 2 RMS(Cart)= 0.00510212 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R2 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R3 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R4 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R5 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R6 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R7 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R8 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R9 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R10 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R11 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R12 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R13 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R14 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 R15 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 A1 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A2 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A3 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A4 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A5 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A6 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A7 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A8 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A9 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A10 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A11 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A12 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A13 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A14 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A15 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A16 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A17 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A18 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A19 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A20 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A21 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A22 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A23 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 0.88012 0.00029 -0.01452 -0.00688 -0.02140 0.85872 D2 -1.15489 -0.00002 -0.01265 -0.01389 -0.02653 -1.18142 D3 3.01577 -0.00024 -0.01085 -0.01815 -0.02900 2.98677 D4 -1.16069 0.00011 -0.01305 -0.01170 -0.02475 -1.18544 D5 3.08749 -0.00020 -0.01118 -0.01871 -0.02989 3.05760 D6 0.97496 -0.00042 -0.00939 -0.02297 -0.03235 0.94261 D7 2.97907 0.00033 -0.01598 -0.00480 -0.02079 2.95829 D8 0.94406 0.00002 -0.01411 -0.01181 -0.02592 0.91814 D9 -1.16846 -0.00021 -0.01232 -0.01607 -0.02839 -1.19685 D10 1.08308 -0.00047 -0.07300 -0.03700 -0.11003 0.97305 D11 -2.06261 -0.00034 -0.08142 -0.01585 -0.09726 -2.15987 D12 3.13323 0.00008 -0.07421 -0.02470 -0.09893 3.03431 D13 -0.01246 0.00021 -0.08263 -0.00356 -0.08616 -0.09862 D14 -1.01444 -0.00027 -0.07206 -0.03365 -0.10572 -1.12016 D15 2.12306 -0.00014 -0.08048 -0.01250 -0.09296 2.03010 D16 0.87123 0.00029 0.05532 0.11415 0.16948 1.04071 D17 -2.25940 0.00016 0.06125 0.09393 0.15515 -2.10425 D18 2.99987 0.00025 0.05785 0.10580 0.16367 -3.11964 D19 -0.13076 0.00012 0.06377 0.08558 0.14935 0.01858 D20 -1.23592 0.00051 0.05615 0.11470 0.17087 -1.06505 D21 1.91663 0.00038 0.06208 0.09448 0.15654 2.07318 D22 -0.01097 0.00043 0.00761 0.00938 0.01701 0.00604 D23 3.13620 -0.00005 0.00953 -0.01508 -0.00552 3.13068 D24 3.12635 0.00056 -0.00115 0.03149 0.03031 -3.12653 D25 -0.00967 0.00009 0.00077 0.00704 0.00778 -0.00189 D26 0.00708 -0.00029 -0.00348 -0.00624 -0.00974 -0.00266 D27 3.14029 0.00016 -0.00610 0.01782 0.01169 -3.13121 D28 -3.12305 -0.00044 0.00270 -0.02744 -0.02471 3.13542 D29 0.01015 0.00001 0.00008 -0.00338 -0.00328 0.00687 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.294289 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515701 0.022278 -0.108891 2 1 0 -2.115474 -0.972050 -0.290241 3 1 0 -3.595834 -0.040292 -0.176406 4 6 0 -1.987097 0.972326 -1.214072 5 1 0 -2.145076 0.516476 -2.185375 6 1 0 -0.914004 1.095408 -1.084353 7 6 0 -2.100672 0.476372 1.268501 8 1 0 -1.039271 0.466242 1.454367 9 6 0 -2.660764 2.320368 -1.165161 10 1 0 -2.541385 2.861748 -0.243595 11 6 0 -2.924440 0.859341 2.220910 12 1 0 -3.989666 0.870375 2.079483 13 1 0 -2.571157 1.163739 3.187890 14 6 0 -3.354507 2.848008 -2.150939 15 1 0 -3.491341 2.340443 -3.088593 16 1 0 -3.807405 3.817858 -2.068156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087087 0.000000 3 H 1.084048 1.752883 0.000000 4 C 1.550303 2.156511 2.165683 0.000000 5 H 2.166422 2.410004 2.539813 1.084521 0.000000 6 H 2.160688 2.519629 3.050639 1.087890 1.750129 7 C 1.508529 2.127868 2.142477 2.534174 3.454395 8 H 2.195616 2.504108 3.074413 2.876641 3.804347 9 C 2.533371 3.450050 2.724832 1.507792 2.135602 10 H 2.842779 3.857665 3.088399 2.195217 3.070483 11 C 2.509126 3.211588 2.647118 3.562370 4.487796 12 H 2.771430 3.538746 2.464438 3.855929 4.660126 13 H 3.489237 4.106901 3.717275 4.444663 5.428855 14 C 3.585847 4.426086 3.507034 2.503141 2.626775 15 H 3.899280 4.549329 3.762931 2.765560 2.440304 16 H 4.462471 5.382084 4.302185 3.484256 3.698134 6 7 8 9 10 6 H 0.000000 7 C 2.706901 0.000000 8 H 2.618520 1.077600 0.000000 9 C 2.135000 3.104310 3.595685 0.000000 10 H 2.544642 2.858441 3.298162 1.075466 0.000000 11 C 3.875867 1.316184 2.072673 3.697242 3.198461 12 H 4.418167 2.093138 3.042848 3.794230 3.385229 13 H 4.582891 2.092339 2.416253 4.504983 3.828735 14 C 3.188302 4.346186 4.902179 1.315843 2.073479 15 H 3.494246 4.938926 5.492155 2.095198 3.044370 16 H 4.092844 5.021130 5.595004 2.091091 2.417845 11 12 13 14 15 11 C 0.000000 12 H 1.074630 0.000000 13 H 1.073553 1.823950 0.000000 14 C 4.822117 4.712847 5.652742 0.000000 15 H 5.541287 5.396151 6.451791 1.074961 0.000000 16 H 5.284745 5.091541 6.016533 1.073583 1.823169 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 0.657894 0.913338 -0.484815 2 1 0 1.004409 1.934238 -0.624279 3 1 0 0.509915 0.478887 -1.466912 4 6 0 -0.697189 0.954245 0.267192 5 1 0 -1.355933 1.666141 -0.218037 6 1 0 -0.523452 1.311400 1.279991 7 6 0 1.702283 0.139138 0.280382 8 1 0 1.986005 0.565325 1.228584 9 6 0 -1.354307 -0.401998 0.314499 10 1 0 -0.783233 -1.173834 0.799029 11 6 0 2.271285 -0.974996 -0.128619 12 1 0 2.025773 -1.423985 -1.073586 13 1 0 3.017925 -1.478312 0.455949 14 6 0 -2.541362 -0.677658 -0.181841 15 1 0 -3.144194 0.067806 -0.668069 16 1 0 -2.968844 -1.660085 -0.113460 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254177 1.9285765 1.6586717 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 217.6819646933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011827 -0.003379 0.002956 Ang= 1.45 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=4722958. 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) = -231.692602747 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000736676 -0.001135779 0.000390317 2 1 0.000085977 0.000202867 0.000317569 3 1 0.000233951 0.000402806 0.000027487 4 6 0.000450221 0.000070893 -0.001402791 5 1 -0.000377638 0.000193710 -0.000029279 6 1 -0.000478525 0.000020397 0.000102960 7 6 0.000599575 -0.001187322 0.000631591 8 1 -0.000186709 0.000712696 -0.000204328 9 6 0.001774523 0.000928227 0.000430810 10 1 -0.000685876 -0.000218475 -0.000004375 11 6 -0.000651890 -0.000637267 0.000695339 12 1 0.000141488 0.000325219 -0.000401836 13 1 0.000225389 0.000415627 -0.000267854 14 6 0.000032466 0.000482638 -0.000935189 15 1 0.000019129 -0.000289854 0.000256052 16 1 -0.000445407 -0.000286383 0.000393526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774523 RMS 0.000577469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497849 RMS 0.000332426 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= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74489727D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520196 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014090 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R2 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R3 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R4 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R5 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R6 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R7 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R8 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R9 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R10 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R11 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R12 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R13 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R14 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 R15 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 A1 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A2 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A3 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A4 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A5 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A6 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A7 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A8 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A9 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A10 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A11 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A12 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A13 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A14 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A15 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A16 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A17 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A18 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A19 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A20 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A21 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A22 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A23 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 0.85872 0.00023 0.00281 0.01428 0.01709 0.87581 D2 -1.18142 0.00003 0.00436 0.00940 0.01376 -1.16767 D3 2.98677 0.00014 0.00524 0.00984 0.01508 3.00185 D4 -1.18544 0.00004 0.00386 0.01033 0.01419 -1.17126 D5 3.05760 -0.00016 0.00540 0.00545 0.01085 3.06845 D6 0.94261 -0.00005 0.00629 0.00589 0.01218 0.95478 D7 2.95829 0.00022 0.00242 0.01605 0.01847 2.97676 D8 0.91814 0.00001 0.00397 0.01117 0.01514 0.93328 D9 -1.19685 0.00012 0.00486 0.01161 0.01646 -1.18039 D10 0.97305 0.00033 0.01472 0.00699 0.02172 0.99477 D11 -2.15987 -0.00012 0.01026 -0.01021 0.00005 -2.15982 D12 3.03431 0.00038 0.01184 0.01339 0.02524 3.05954 D13 -0.09862 -0.00007 0.00739 -0.00381 0.00357 -0.09505 D14 -1.12016 0.00018 0.01383 0.00680 0.02063 -1.09952 D15 2.03010 -0.00028 0.00938 -0.01040 -0.00103 2.02907 D16 1.04071 -0.00041 -0.03195 0.01441 -0.01755 1.02316 D17 -2.10425 0.00014 -0.02753 0.03824 0.01073 -2.09352 D18 -3.11964 -0.00034 -0.03014 0.01150 -0.01865 -3.13829 D19 0.01858 0.00021 -0.02572 0.03533 0.00962 0.02821 D20 -1.06505 -0.00026 -0.03216 0.01673 -0.01544 -1.08049 D21 2.07318 0.00028 -0.02773 0.04056 0.01284 2.08601 D22 0.00604 -0.00015 -0.00287 0.00498 0.00210 0.00814 D23 3.13068 0.00066 0.00288 0.01819 0.02107 -3.13143 D24 -3.12653 -0.00062 -0.00751 -0.01294 -0.02044 3.13621 D25 -0.00189 0.00019 -0.00175 0.00027 -0.00148 -0.00336 D26 -0.00266 -0.00012 0.00179 -0.01372 -0.01192 -0.01457 D27 -3.13121 -0.00083 -0.00382 -0.02430 -0.02810 3.12388 D28 3.13542 0.00046 0.00641 0.01113 0.01752 -3.13024 D29 0.00687 -0.00026 0.00081 0.00055 0.00134 0.00821 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.049817 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513246 0.016855 -0.111230 2 1 0 -2.111732 -0.977315 -0.288770 3 1 0 -3.593008 -0.043504 -0.180651 4 6 0 -1.983153 0.966185 -1.219309 5 1 0 -2.154220 0.515652 -2.190830 6 1 0 -0.908831 1.079060 -1.095363 7 6 0 -2.102298 0.477084 1.266504 8 1 0 -1.040940 0.489888 1.450343 9 6 0 -2.644866 2.320578 -1.160756 10 1 0 -2.529737 2.852974 -0.233801 11 6 0 -2.931714 0.861895 2.213273 12 1 0 -3.996000 0.867500 2.065419 13 1 0 -2.581979 1.188794 3.174070 14 6 0 -3.350463 2.849271 -2.137691 15 1 0 -3.495639 2.341908 -3.074047 16 1 0 -3.815968 3.811813 -2.041794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086788 0.000000 3 H 1.083674 1.754387 0.000000 4 C 1.552439 2.158617 2.165621 0.000000 5 H 2.168510 2.418386 2.534479 1.084481 0.000000 6 H 2.161237 2.515202 3.049861 1.087323 1.751706 7 C 1.509582 2.129376 2.141841 2.536272 3.457939 8 H 2.197715 2.514715 3.075337 2.870829 3.807650 9 C 2.534950 3.452636 2.729188 1.508533 2.135309 10 H 2.838815 3.853423 3.085929 2.197716 3.071491 11 C 2.508490 3.211742 2.643469 3.562761 4.485589 12 H 2.767663 3.534970 2.457063 3.853664 4.650979 13 H 3.488747 4.111498 3.714147 4.439585 5.423859 14 C 3.581908 4.426706 3.500997 2.501795 2.622899 15 H 3.892205 4.548650 3.751188 2.760486 2.432013 16 H 4.452625 5.377105 4.286844 3.483287 3.694360 6 7 8 9 10 6 H 0.000000 7 C 2.713882 0.000000 8 H 2.616332 1.077239 0.000000 9 C 2.135289 3.095875 3.569572 0.000000 10 H 2.552724 2.842265 3.261447 1.075150 0.000000 11 C 3.884108 1.316200 2.072554 3.687020 3.180275 12 H 4.423337 2.092079 3.041922 3.787507 3.373195 13 H 4.586886 2.091753 2.415473 4.480581 3.792862 14 C 3.190872 4.332866 4.875918 1.315973 2.073259 15 H 3.493072 4.925378 5.470432 2.094028 3.043214 16 H 4.100624 5.000191 5.561563 2.090810 2.417147 11 12 13 14 15 11 C 0.000000 12 H 1.074522 0.000000 13 H 1.073456 1.825319 0.000000 14 C 4.801656 4.691510 5.618056 0.000000 15 H 5.519439 5.370135 6.418988 1.074828 0.000000 16 H 5.252572 5.056737 5.967259 1.073489 1.824494 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 0.658650 0.918990 -0.484545 2 1 0 1.008353 1.938944 -0.620596 3 1 0 0.510451 0.484709 -1.466271 4 6 0 -0.700202 0.961094 0.264998 5 1 0 -1.362287 1.662969 -0.230092 6 1 0 -0.529129 1.328352 1.274020 7 6 0 1.698722 0.137952 0.281658 8 1 0 1.967617 0.547086 1.241214 9 6 0 -1.349923 -0.399057 0.324380 10 1 0 -0.771075 -1.168730 0.802382 11 6 0 2.262816 -0.977011 -0.131909 12 1 0 2.016654 -1.417825 -1.080425 13 1 0 2.992112 -1.496253 0.460393 14 6 0 -2.529696 -0.685347 -0.183517 15 1 0 -3.131665 0.055534 -0.677465 16 1 0 -2.943238 -1.674512 -0.129548 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605444 1.9414714 1.6660453 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 217.7723558296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000300 -0.000277 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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) = -231.692651966 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000241368 -0.000388927 0.000425301 2 1 -0.000017852 0.000075736 0.000054057 3 1 0.000019172 0.000025752 0.000038607 4 6 0.000803968 0.000581883 -0.000369714 5 1 -0.000085469 0.000056326 0.000097241 6 1 -0.000033957 -0.000190941 -0.000087340 7 6 0.000244234 0.000294392 -0.000508377 8 1 0.000015347 -0.000199726 -0.000004219 9 6 -0.000505727 -0.000553503 0.000641223 10 1 0.000210354 0.000058533 -0.000151781 11 6 -0.000297786 0.000339224 0.000138314 12 1 0.000025544 -0.000161071 0.000072199 13 1 -0.000021686 -0.000185386 0.000073433 14 6 -0.000395255 0.000084218 -0.000269366 15 1 0.000116061 0.000066871 -0.000039855 16 1 0.000164420 0.000096620 -0.000109722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803968 RMS 0.000276751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472066 RMS 0.000133907 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85410064D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22124 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419554 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R2 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R3 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R4 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R5 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R6 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R7 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R8 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R9 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R10 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R11 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R12 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R13 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R14 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 R15 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 A1 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A2 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A3 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A4 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A5 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A6 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A7 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A8 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A9 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A10 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A11 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A12 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A13 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A14 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A15 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A16 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A17 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A18 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A19 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A20 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A21 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A22 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A23 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 0.87581 0.00005 -0.00029 0.00299 0.00270 0.87852 D2 -1.16767 0.00008 0.00003 0.00267 0.00270 -1.16497 D3 3.00185 -0.00008 -0.00069 0.00106 0.00037 3.00222 D4 -1.17126 0.00003 0.00003 0.00203 0.00206 -1.16920 D5 3.06845 0.00005 0.00035 0.00170 0.00205 3.07050 D6 0.95478 -0.00011 -0.00037 0.00010 -0.00027 0.95451 D7 2.97676 0.00002 -0.00025 0.00233 0.00208 2.97884 D8 0.93328 0.00004 0.00007 0.00201 0.00207 0.93536 D9 -1.18039 -0.00012 -0.00065 0.00040 -0.00025 -1.18064 D10 0.99477 -0.00006 0.01300 -0.00064 0.01235 1.00712 D11 -2.15982 0.00013 0.01984 -0.00052 0.01932 -2.14050 D12 3.05954 -0.00008 0.01245 -0.00092 0.01154 3.07108 D13 -0.09505 0.00010 0.01930 -0.00079 0.01851 -0.07655 D14 -1.09952 -0.00003 0.01300 -0.00087 0.01213 -1.08739 D15 2.02907 0.00015 0.01984 -0.00074 0.01910 2.04817 D16 1.02316 0.00014 -0.00993 -0.00035 -0.01028 1.01288 D17 -2.09352 -0.00009 -0.01765 -0.00171 -0.01937 -2.11289 D18 -3.13829 0.00004 -0.01026 -0.00182 -0.01208 3.13281 D19 0.02821 -0.00019 -0.01799 -0.00318 -0.02117 0.00704 D20 -1.08049 0.00011 -0.01061 -0.00132 -0.01193 -1.09241 D21 2.08601 -0.00012 -0.01833 -0.00268 -0.02101 2.06500 D22 0.00814 0.00006 -0.00236 0.00032 -0.00204 0.00610 D23 -3.13143 -0.00027 -0.00700 -0.00021 -0.00721 -3.13865 D24 3.13621 0.00024 0.00476 0.00044 0.00520 3.14142 D25 -0.00336 -0.00008 0.00012 -0.00008 0.00003 -0.00333 D26 -0.01457 0.00000 0.00355 -0.00059 0.00295 -0.01162 D27 3.12388 0.00031 0.00774 0.00027 0.00801 3.13189 D28 -3.13024 -0.00024 -0.00450 -0.00201 -0.00650 -3.13675 D29 0.00821 0.00007 -0.00031 -0.00114 -0.00144 0.00676 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.050252 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515615 0.019871 -0.106913 2 1 0 -2.114195 -0.974695 -0.281653 3 1 0 -3.595560 -0.041281 -0.172111 4 6 0 -1.989242 0.965956 -1.220478 5 1 0 -2.165541 0.512653 -2.189642 6 1 0 -0.914353 1.078187 -1.102285 7 6 0 -2.100657 0.484141 1.268134 8 1 0 -1.038299 0.508808 1.444772 9 6 0 -2.651713 2.320257 -1.164129 10 1 0 -2.542403 2.851718 -0.236031 11 6 0 -2.928995 0.852149 2.223061 12 1 0 -3.994308 0.840907 2.083532 13 1 0 -2.577215 1.176872 3.183841 14 6 0 -3.343637 2.853989 -2.148741 15 1 0 -3.477528 2.349913 -3.088521 16 1 0 -3.804533 3.819194 -2.057469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086662 0.000000 3 H 1.083638 1.754338 0.000000 4 C 1.553118 2.159429 2.166531 0.000000 5 H 2.168674 2.419765 2.534212 1.084364 0.000000 6 H 2.162138 2.515429 3.050787 1.087176 1.751469 7 C 1.509467 2.128433 2.141287 2.537272 3.458502 8 H 2.197555 2.517713 3.075141 2.866502 3.805214 9 C 2.535352 3.453173 2.729800 1.508700 2.134356 10 H 2.834916 3.850569 3.079395 2.198004 3.070806 11 C 2.508455 3.205442 2.641851 3.571281 4.491110 12 H 2.767432 3.524959 2.454624 3.866834 4.659631 13 H 3.488768 4.105275 3.712592 4.448395 5.430008 14 C 3.589834 4.433550 3.514701 2.502144 2.621343 15 H 3.904403 4.559627 3.773220 2.760420 2.429984 16 H 4.461035 5.384435 4.301339 3.483791 3.692829 6 7 8 9 10 6 H 0.000000 7 C 2.716449 0.000000 8 H 2.612863 1.077225 0.000000 9 C 2.136582 3.096916 3.562417 0.000000 10 H 2.558584 2.839555 3.252177 1.075066 0.000000 11 C 3.894586 1.316609 2.073246 3.702065 3.192939 12 H 4.437550 2.092384 3.042416 3.812917 3.395844 13 H 4.598448 2.092108 2.416388 4.496412 3.808129 14 C 3.185900 4.340071 4.871118 1.316468 2.073751 15 H 3.483143 4.935314 5.467197 2.094310 3.043512 16 H 4.096173 5.008533 5.556653 2.091378 2.417978 11 12 13 14 15 11 C 0.000000 12 H 1.074471 0.000000 13 H 1.073448 1.825296 0.000000 14 C 4.826173 4.731596 5.642389 0.000000 15 H 5.545907 5.412420 6.444308 1.074805 0.000000 16 H 5.281369 5.104321 5.996624 1.073488 1.824496 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 0.660131 0.916549 -0.481272 2 1 0 1.011111 1.936370 -0.613980 3 1 0 0.517436 0.483461 -1.464300 4 6 0 -0.703110 0.957744 0.261730 5 1 0 -1.362985 1.658635 -0.237429 6 1 0 -0.538103 1.325727 1.271340 7 6 0 1.696874 0.134878 0.288562 8 1 0 1.952641 0.536438 1.254868 9 6 0 -1.352892 -0.402789 0.315656 10 1 0 -0.772506 -1.175553 0.786565 11 6 0 2.278013 -0.968604 -0.133415 12 1 0 2.048316 -1.398607 -1.090924 13 1 0 3.008777 -1.485878 0.458786 14 6 0 -2.539479 -0.683180 -0.180813 15 1 0 -3.145453 0.062645 -0.662213 16 1 0 -2.956458 -1.670821 -0.125403 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142155 1.9282355 1.6583025 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 217.6359195941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 0.000505 -0.000613 Ang= -0.17 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=4722955. 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) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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 -0.000007102 0.000018267 0.000187500 2 1 0.000034646 -0.000014110 -0.000056519 3 1 0.000003697 0.000008026 -0.000048926 4 6 -0.000054836 0.000146541 -0.000097136 5 1 0.000014187 -0.000051167 0.000015426 6 1 -0.000005276 -0.000014249 0.000049368 7 6 -0.000179573 0.000084398 0.000009858 8 1 0.000015897 -0.000016362 0.000003456 9 6 -0.000060906 -0.000008052 -0.000139835 10 1 -0.000016400 -0.000009779 0.000017152 11 6 0.000141545 -0.000041204 -0.000116710 12 1 0.000008559 0.000010222 -0.000002550 13 1 -0.000007424 -0.000016009 0.000010248 14 6 0.000135743 -0.000083357 0.000158713 15 1 -0.000035514 -0.000011470 0.000013107 16 1 0.000012756 -0.000001694 -0.000003153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187500 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224669 RMS 0.000045247 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66221674D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224944 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R2 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R3 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R4 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R5 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R6 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R7 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R8 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R9 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R10 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R11 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R12 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R13 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R14 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 R15 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 A1 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A2 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A3 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A4 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A5 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A6 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A7 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A8 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A9 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A10 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A11 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A12 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A13 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A14 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A15 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A16 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A17 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A18 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A19 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A20 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A21 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A22 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A23 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 0.87852 -0.00002 -0.00114 0.00054 -0.00060 0.87792 D2 -1.16497 -0.00001 -0.00106 0.00053 -0.00053 -1.16550 D3 3.00222 0.00000 -0.00073 0.00050 -0.00023 3.00199 D4 -1.16920 0.00000 -0.00093 0.00052 -0.00042 -1.16962 D5 3.07050 0.00001 -0.00086 0.00050 -0.00036 3.07015 D6 0.95451 0.00003 -0.00052 0.00047 -0.00005 0.95446 D7 2.97884 -0.00002 -0.00104 0.00035 -0.00069 2.97815 D8 0.93536 -0.00001 -0.00097 0.00034 -0.00063 0.93473 D9 -1.18064 0.00001 -0.00063 0.00031 -0.00032 -1.18096 D10 1.00712 -0.00004 -0.00246 -0.00066 -0.00311 1.00401 D11 -2.14050 -0.00003 -0.00250 0.00003 -0.00247 -2.14297 D12 3.07108 0.00001 -0.00236 -0.00022 -0.00258 3.06850 D13 -0.07655 0.00003 -0.00240 0.00047 -0.00193 -0.07848 D14 -1.08739 -0.00001 -0.00235 -0.00034 -0.00270 -1.09009 D15 2.04817 0.00000 -0.00240 0.00035 -0.00205 2.04612 D16 1.01288 0.00000 0.00269 -0.00012 0.00257 1.01545 D17 -2.11289 0.00001 0.00289 0.00028 0.00317 -2.10972 D18 3.13281 -0.00002 0.00300 -0.00043 0.00257 3.13538 D19 0.00704 -0.00001 0.00319 -0.00002 0.00317 0.01021 D20 -1.09241 0.00003 0.00291 0.00021 0.00311 -1.08930 D21 2.06500 0.00004 0.00310 0.00061 0.00371 2.06871 D22 0.00610 -0.00002 0.00024 -0.00068 -0.00044 0.00566 D23 -3.13865 -0.00002 0.00014 -0.00083 -0.00069 -3.13933 D24 3.14142 0.00000 0.00019 0.00004 0.00023 -3.14154 D25 -0.00333 -0.00001 0.00010 -0.00012 -0.00002 -0.00335 D26 -0.01162 0.00003 0.00000 0.00057 0.00058 -0.01104 D27 3.13189 0.00001 -0.00001 -0.00011 -0.00011 3.13178 D28 -3.13675 0.00004 0.00021 0.00099 0.00120 -3.13555 D29 0.00676 0.00001 0.00020 0.00031 0.00051 0.00727 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007796 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.285020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515400 0.019880 -0.107494 2 1 0 -2.113841 -0.974594 -0.282692 3 1 0 -3.595292 -0.041033 -0.173732 4 6 0 -1.988135 0.966335 -1.220358 5 1 0 -2.163401 0.513064 -2.189733 6 1 0 -0.913394 1.078544 -1.100814 7 6 0 -2.101070 0.483595 1.267731 8 1 0 -1.038832 0.505423 1.445591 9 6 0 -2.650761 2.320299 -1.163777 10 1 0 -2.540044 2.852293 -0.236145 11 6 0 -2.929364 0.853616 2.221713 12 1 0 -3.994546 0.845033 2.081078 13 1 0 -2.577835 1.177242 3.182960 14 6 0 -3.344862 2.852966 -2.147191 15 1 0 -3.481128 2.347897 -3.086093 16 1 0 -3.805889 3.818080 -2.055677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083634 1.754453 0.000000 4 C 1.553142 2.159219 2.166372 0.000000 5 H 2.168607 2.419171 2.534087 1.084372 0.000000 6 H 2.161915 2.515109 3.050493 1.087176 1.751580 7 C 1.509286 2.128448 2.141436 2.537002 3.458152 8 H 2.197288 2.516557 3.075111 2.867211 3.805299 9 C 2.534952 3.452668 2.729142 1.508474 2.134527 10 H 2.835440 3.850829 3.080385 2.197753 3.070889 11 C 2.508324 3.206162 2.642350 3.570220 4.490383 12 H 2.767417 3.526401 2.455338 3.865214 4.658661 13 H 3.488620 4.105659 3.713057 4.447633 5.429431 14 C 3.588140 4.431928 3.511764 2.501821 2.621603 15 H 3.901839 4.557136 3.768537 2.760202 2.430325 16 H 4.459495 5.382957 4.298699 3.483452 3.693084 6 7 8 9 10 6 H 0.000000 7 C 2.715611 0.000000 8 H 2.613117 1.077247 0.000000 9 C 2.136437 3.096429 3.563831 0.000000 10 H 2.557309 2.839907 3.254178 1.075071 0.000000 11 C 3.892803 1.316461 2.073093 3.700044 3.191763 12 H 4.435365 2.092229 3.042272 3.809364 3.393257 13 H 4.596828 2.092022 2.416262 4.495111 3.807559 14 C 3.186772 4.338506 4.872044 1.316288 2.073602 15 H 3.485090 4.933150 5.467695 2.094175 3.043396 16 H 4.096749 5.007019 5.557803 2.091209 2.417810 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.073453 1.825261 0.000000 14 C 4.822589 4.725690 5.639760 0.000000 15 H 5.541672 5.405725 6.441072 1.074802 0.000000 16 H 5.277538 5.097778 5.993786 1.073483 1.824462 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 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -1.362860 1.659353 -0.236293 6 1 0 -0.536471 1.326148 1.271716 7 6 0 1.696837 0.135297 0.287464 8 1 0 1.955198 0.539011 1.252205 9 6 0 -1.352444 -0.402183 0.317031 10 1 0 -0.772563 -1.174215 0.789770 11 6 0 2.276028 -0.969595 -0.133035 12 1 0 2.043924 -1.401660 -1.089022 13 1 0 3.007738 -1.486049 0.458724 14 6 0 -2.537829 -0.683556 -0.181271 15 1 0 -3.142830 0.061234 -0.665483 16 1 0 -2.954657 -1.671221 -0.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 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 217.6660765950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000082 0.000049 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661198 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008771 -0.000007913 0.000049974 2 1 0.000001638 -0.000001885 -0.000005204 3 1 0.000003384 0.000000725 -0.000010910 4 6 0.000007249 0.000042369 -0.000042206 5 1 0.000005160 -0.000008750 0.000009601 6 1 -0.000002935 -0.000004260 0.000004978 7 6 -0.000008362 -0.000038439 -0.000015158 8 1 0.000006641 0.000007822 -0.000003004 9 6 0.000009301 -0.000025075 0.000012182 10 1 0.000012669 0.000006621 -0.000001419 11 6 0.000003504 0.000000653 0.000020620 12 1 -0.000004902 0.000003521 0.000001110 13 1 -0.000002723 0.000008778 -0.000003837 14 6 -0.000032488 0.000006181 -0.000003224 15 1 0.000010977 0.000008881 -0.000009112 16 1 -0.000000341 0.000000772 -0.000004391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049974 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043618 RMS 0.000009141 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47932703D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86988 0.10226 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049254 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R2 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R3 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R4 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R5 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R6 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R7 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R8 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R9 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R10 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R11 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R12 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A2 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A3 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A4 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A5 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A6 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A7 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A8 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A9 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A10 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A11 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A12 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A13 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A14 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A15 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A16 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A17 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A18 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A19 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A20 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A21 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A22 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A23 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 0.87792 -0.00001 -0.00017 -0.00046 -0.00063 0.87729 D2 -1.16550 0.00000 -0.00018 -0.00037 -0.00055 -1.16605 D3 3.00199 0.00000 -0.00017 -0.00038 -0.00055 3.00145 D4 -1.16962 0.00000 -0.00017 -0.00036 -0.00053 -1.17015 D5 3.07015 0.00001 -0.00018 -0.00028 -0.00046 3.06969 D6 0.95446 0.00000 -0.00017 -0.00028 -0.00045 0.95401 D7 2.97815 -0.00001 -0.00014 -0.00053 -0.00067 2.97748 D8 0.93473 0.00000 -0.00015 -0.00044 -0.00059 0.93414 D9 -1.18096 0.00000 -0.00014 -0.00045 -0.00059 -1.18155 D10 1.00401 0.00000 -0.00046 0.00033 -0.00013 1.00388 D11 -2.14297 -0.00001 -0.00058 -0.00010 -0.00068 -2.14365 D12 3.06850 0.00001 -0.00049 0.00046 -0.00003 3.06847 D13 -0.07848 0.00000 -0.00060 0.00002 -0.00058 -0.07906 D14 -1.09009 0.00000 -0.00049 0.00047 -0.00002 -1.09011 D15 2.04612 0.00000 -0.00061 0.00003 -0.00057 2.04554 D16 1.01545 0.00000 0.00068 0.00031 0.00099 1.01644 D17 -2.10972 0.00000 0.00065 0.00015 0.00080 -2.10892 D18 3.13538 0.00000 0.00071 0.00023 0.00094 3.13632 D19 0.01021 0.00000 0.00069 0.00007 0.00075 0.01096 D20 -1.08930 0.00001 0.00064 0.00042 0.00107 -1.08823 D21 2.06871 0.00000 0.00062 0.00026 0.00088 2.06959 D22 0.00566 0.00000 0.00017 0.00007 0.00023 0.00589 D23 -3.13933 0.00001 0.00016 0.00038 0.00054 -3.13880 D24 -3.14154 -0.00001 0.00004 -0.00038 -0.00034 3.14131 D25 -0.00335 0.00000 0.00004 -0.00007 -0.00003 -0.00338 D26 -0.01104 -0.00001 -0.00013 -0.00018 -0.00032 -0.01136 D27 3.13178 0.00000 -0.00002 0.00017 0.00015 3.13192 D28 -3.13555 -0.00002 -0.00016 -0.00035 -0.00051 -3.13606 D29 0.00727 0.00000 -0.00005 0.00000 -0.00005 0.00722 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001689 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5531 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4634 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.064 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1939 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.2758 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8673 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3261 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6453 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.775 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5309 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.738 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7234 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3003 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.0243 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6747 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5492 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.5298 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.9143 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.7797 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8438 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3762 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.9606 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.7758 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 50.301 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -66.7783 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 172.0016 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -67.0142 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 175.9065 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 54.6865 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 170.6354 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 53.556 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -67.664 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 57.5257 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -122.7829 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 175.8121 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -4.4965 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -62.4575 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 117.2339 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 58.1812 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -120.8781 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 179.6441 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 0.5848 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -62.4122 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 118.5284 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 0.3243 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.8706 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 180.0032 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.1917 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -0.6328 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.4375 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.6537 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.4166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515400 0.019880 -0.107494 2 1 0 -2.113841 -0.974594 -0.282692 3 1 0 -3.595292 -0.041033 -0.173732 4 6 0 -1.988135 0.966335 -1.220358 5 1 0 -2.163401 0.513064 -2.189733 6 1 0 -0.913394 1.078544 -1.100814 7 6 0 -2.101070 0.483595 1.267731 8 1 0 -1.038832 0.505423 1.445591 9 6 0 -2.650761 2.320299 -1.163777 10 1 0 -2.540044 2.852293 -0.236145 11 6 0 -2.929364 0.853616 2.221713 12 1 0 -3.994546 0.845033 2.081078 13 1 0 -2.577835 1.177242 3.182960 14 6 0 -3.344862 2.852966 -2.147191 15 1 0 -3.481128 2.347897 -3.086093 16 1 0 -3.805889 3.818080 -2.055677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083634 1.754453 0.000000 4 C 1.553142 2.159219 2.166372 0.000000 5 H 2.168607 2.419171 2.534087 1.084372 0.000000 6 H 2.161915 2.515109 3.050493 1.087176 1.751580 7 C 1.509286 2.128448 2.141436 2.537002 3.458152 8 H 2.197288 2.516557 3.075111 2.867211 3.805299 9 C 2.534952 3.452668 2.729142 1.508474 2.134527 10 H 2.835440 3.850829 3.080385 2.197753 3.070889 11 C 2.508324 3.206162 2.642350 3.570220 4.490383 12 H 2.767417 3.526401 2.455338 3.865214 4.658661 13 H 3.488620 4.105659 3.713057 4.447633 5.429431 14 C 3.588140 4.431928 3.511764 2.501821 2.621603 15 H 3.901839 4.557136 3.768537 2.760202 2.430325 16 H 4.459495 5.382957 4.298699 3.483452 3.693084 6 7 8 9 10 6 H 0.000000 7 C 2.715611 0.000000 8 H 2.613117 1.077247 0.000000 9 C 2.136437 3.096429 3.563831 0.000000 10 H 2.557309 2.839907 3.254178 1.075071 0.000000 11 C 3.892803 1.316461 2.073093 3.700044 3.191763 12 H 4.435365 2.092229 3.042272 3.809364 3.393257 13 H 4.596828 2.092022 2.416262 4.495111 3.807559 14 C 3.186772 4.338506 4.872044 1.316288 2.073602 15 H 3.485090 4.933150 5.467695 2.094175 3.043396 16 H 4.096749 5.007019 5.557803 2.091209 2.417810 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.073453 1.825261 0.000000 14 C 4.822589 4.725690 5.639760 0.000000 15 H 5.541672 5.405725 6.441072 1.074802 0.000000 16 H 5.277538 5.097778 5.993786 1.073483 1.824462 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 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -1.362860 1.659353 -0.236293 6 1 0 -0.536471 1.326148 1.271716 7 6 0 1.696837 0.135297 0.287464 8 1 0 1.955198 0.539011 1.252205 9 6 0 -1.352444 -0.402183 0.317031 10 1 0 -0.772563 -1.174215 0.789770 11 6 0 2.276028 -0.969595 -0.133035 12 1 0 2.043924 -1.401660 -1.089022 13 1 0 3.007738 -1.486049 0.458724 14 6 0 -2.537829 -0.683556 -0.181271 15 1 0 -3.142830 0.061234 -0.665483 16 1 0 -2.954657 -1.671221 -0.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455954 0.386859 0.388738 0.248828 -0.037506 -0.048720 2 H 0.386859 0.503814 -0.021919 -0.044838 -0.002191 -0.000460 3 H 0.388738 -0.021919 0.489429 -0.041343 -0.000747 0.003157 4 C 0.248828 -0.044838 -0.041343 5.462642 0.393969 0.383749 5 H -0.037506 -0.002191 -0.000747 0.393969 0.491677 -0.023284 6 H -0.048720 -0.000460 0.003157 0.383749 -0.023284 0.514265 7 C 0.270173 -0.048694 -0.048867 -0.091484 0.003526 -0.001454 8 H -0.040623 -0.000653 0.002209 0.000039 -0.000037 0.001978 9 C -0.090468 0.004086 -0.000313 0.265666 -0.050619 -0.048376 10 H -0.001729 0.000020 0.000339 -0.039525 0.002173 -0.000046 11 C -0.078910 0.001058 0.001851 0.000618 -0.000048 0.000180 12 H -0.001787 0.000055 0.002248 0.000001 0.000000 0.000006 13 H 0.002580 -0.000063 0.000054 -0.000071 0.000001 0.000000 14 C 0.000544 -0.000026 0.000861 -0.080368 0.001973 0.000662 15 H 0.000013 -0.000001 0.000046 -0.001841 0.002397 0.000083 16 H -0.000070 0.000001 -0.000011 0.002671 0.000058 -0.000066 7 8 9 10 11 12 1 C 0.270173 -0.040623 -0.090468 -0.001729 -0.078910 -0.001787 2 H -0.048694 -0.000653 0.004086 0.000020 0.001058 0.000055 3 H -0.048867 0.002209 -0.000313 0.000339 0.001851 0.002248 4 C -0.091484 0.000039 0.265666 -0.039525 0.000618 0.000001 5 H 0.003526 -0.000037 -0.050619 0.002173 -0.000048 0.000000 6 H -0.001454 0.001978 -0.048376 -0.000046 0.000180 0.000006 7 C 5.288933 0.397754 -0.000178 0.004264 0.541972 -0.054382 8 H 0.397754 0.460386 0.000154 0.000078 -0.041053 0.002299 9 C -0.000178 0.000154 5.290744 0.394983 0.000108 0.000066 10 H 0.004264 0.000078 0.394983 0.441859 0.001674 0.000050 11 C 0.541972 -0.041053 0.000108 0.001674 5.195653 0.399413 12 H -0.054382 0.002299 0.000066 0.000050 0.399413 0.464950 13 H -0.051580 -0.002096 0.000002 0.000035 0.395994 -0.021368 14 C 0.000198 0.000000 0.544566 -0.038967 0.000054 0.000004 15 H -0.000001 0.000000 -0.054823 0.002189 0.000000 0.000000 16 H 0.000001 0.000000 -0.051777 -0.001941 0.000000 0.000000 13 14 15 16 1 C 0.002580 0.000544 0.000013 -0.000070 2 H -0.000063 -0.000026 -0.000001 0.000001 3 H 0.000054 0.000861 0.000046 -0.000011 4 C -0.000071 -0.080368 -0.001841 0.002671 5 H 0.000001 0.001973 0.002397 0.000058 6 H 0.000000 0.000662 0.000083 -0.000066 7 C -0.051580 0.000198 -0.000001 0.000001 8 H -0.002096 0.000000 0.000000 0.000000 9 C 0.000002 0.544566 -0.054823 -0.051777 10 H 0.000035 -0.038967 0.002189 -0.001941 11 C 0.395994 0.000054 0.000000 0.000000 12 H -0.021368 0.000004 0.000000 0.000000 13 H 0.466345 0.000000 0.000000 0.000000 14 C 0.000000 5.195736 0.399802 0.396780 15 H 0.000000 0.399802 0.472544 -0.021970 16 H 0.000000 0.396780 -0.021970 0.467845 Mulliken charges: 1 1 C -0.453875 2 H 0.222954 3 H 0.224268 4 C -0.458712 5 H 0.218661 6 H 0.218325 7 C -0.210180 8 H 0.219565 9 C -0.203821 10 H 0.234545 11 C -0.418563 12 H 0.208445 13 H 0.210167 14 C -0.421820 15 H 0.201564 16 H 0.208478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006653 4 C -0.021726 7 C 0.009385 9 C 0.030724 11 C 0.000049 14 C -0.011778 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= -0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= 4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= -11.2331 XXXZ= 30.2735 YYYX= 2.8125 YYYZ= -1.4230 ZZZX= 2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= -0.0228 ZZXY= -3.3569 N-N= 2.176660765950D+02 E-N=-9.735491324855D+02 KE= 2.312812570339D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RHF|3-21G|C6H10|LH2213|19-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.5154001248,0.0198804142,-0.1074937703|H,-2.11384 09493,-0.9745944539,-0.2826918235|H,-3.5952916821,-0.0410325432,-0.173 7318836|C,-1.9881350632,0.9663345934,-1.220357664|H,-2.1634011555,0.51 30635274,-2.189733312|H,-0.9133937385,1.0785441744,-1.1008139836|C,-2. 1010702002,0.483594692,1.2677309399|H,-1.0388322957,0.5054228478,1.445 5910976|C,-2.6507605019,2.3202986951,-1.1637774755|H,-2.5400443077,2.8 52292818,-0.2361453771|C,-2.9293642282,0.853616029,2.2217132943|H,-3.9 945458015,0.8450330748,2.0810782791|H,-2.5778349609,1.1772416062,3.182 9602532|C,-3.3448619253,2.8529661243,-2.1471909603|H,-3.4811282705,2.3 478974613,-3.0860932421|H,-3.8058894049,3.8180796591,-2.055677142||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=3.905e-009|RMSF=1 .556e-005|Dipole=0.0794088,-0.1079613,0.0046463|Quadrupole=0.3755917,- 0.8365106,0.4609189,-0.8553215,0.5994363,1.5018068|PG=C01 [X(C6H10)]|| @ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 12:40:56 2016.