Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6984. 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 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\react_gauche.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 -3.98873 -1.22719 -1.57802 H -3.39931 -1.99235 -1.11757 H -4.62272 -1.46583 -2.40627 C -3.93228 0.04418 -1.11217 H -4.5217 0.80934 -1.57262 C -3.01982 0.38765 0.0799 H -3.56509 0.26751 0.99266 H -2.17334 -0.26685 0.08132 C -2.54086 1.84604 -0.04377 H -1.90687 2.08469 0.78448 H -3.38733 2.50055 -0.04519 C -1.75607 2.01896 -1.35747 H -1.99614 1.41509 -2.20753 C -0.76139 2.93596 -1.43689 H -0.52132 3.53983 -0.58682 H -0.21612 3.05611 -2.34965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.988729 -1.227186 -1.578015 2 1 0 -3.399309 -1.992347 -1.117566 3 1 0 -4.622716 -1.465835 -2.406271 4 6 0 -3.932283 0.044180 -1.112173 5 1 0 -4.521702 0.809340 -1.572623 6 6 0 -3.019817 0.387654 0.079897 7 1 0 -3.565093 0.267509 0.992662 8 1 0 -2.173340 -0.266849 0.081316 9 6 0 -2.540855 1.846044 -0.043773 10 1 0 -1.906869 2.084692 0.784484 11 1 0 -3.387332 2.500548 -0.045191 12 6 0 -1.756065 2.018964 -1.357471 13 1 0 -1.996135 1.415092 -2.207534 14 6 0 -0.761392 2.935961 -1.436887 15 1 0 -0.521323 3.539834 -0.586825 16 1 0 -0.216115 3.056106 -2.349651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959266 2.148263 2.790944 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.569911 4.739981 5.492084 3.444314 3.744306 11 H 4.075197 4.619116 4.778395 2.732978 2.545589 12 C 3.946000 4.341477 4.632654 2.948875 3.026256 13 H 3.368733 3.842859 3.903609 2.613022 2.673674 14 C 5.269480 5.599000 5.935094 4.303765 4.322138 15 H 5.977445 6.258555 6.722241 4.912254 4.942715 16 H 5.759742 6.094066 6.314213 4.940947 4.918313 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.845902 2.272510 3.067328 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.077159 4.739981 4.203143 2.691159 2.432624 16 H 4.569911 5.492083 4.558767 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577954 -0.717780 -0.185248 2 1 0 2.804579 -0.483615 -1.204418 3 1 0 3.168576 -1.437209 0.342470 4 6 0 1.542877 -0.103171 0.437197 5 1 0 1.316252 -0.337336 1.456367 6 6 0 0.692824 0.932272 -0.322322 7 1 0 1.116232 1.906204 -0.191628 8 1 0 0.677895 0.686651 -1.363642 9 6 0 -0.745134 0.919489 0.228780 10 1 0 -1.335756 1.638920 -0.298938 11 1 0 -0.730205 1.165110 1.270100 12 6 0 -1.354526 -0.482245 0.040679 13 1 0 -0.723152 -1.346037 0.052129 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): 8.1949560 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 215.8553164995 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) = -231.680690661 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 5.214323 0.400032 0.393950 0.537397 -0.038507 -0.084069 2 H 0.400032 0.461016 -0.018763 -0.054026 0.001957 -0.001363 3 H 0.393950 -0.018763 0.464194 -0.051294 -0.001271 0.002611 4 C 0.537397 -0.054026 -0.051294 5.307826 0.397992 0.272556 5 H -0.038507 0.001957 -0.001271 0.397992 0.443255 -0.032774 6 C -0.084069 -0.001363 0.002611 0.272556 -0.032774 5.446335 7 H -0.001143 0.000254 -0.000058 -0.046075 0.001007 0.387249 8 H -0.000018 0.001619 0.000058 -0.046859 0.001736 0.389456 9 C 0.002681 0.000019 -0.000076 -0.088569 -0.002099 0.248611 10 H -0.000063 0.000001 0.000001 0.003823 0.000029 -0.039105 11 H 0.000031 0.000002 0.000001 -0.002003 0.001851 -0.046765 12 C -0.000387 -0.000002 -0.000002 -0.005981 0.000127 -0.089802 13 H 0.000844 0.000012 0.000027 0.004838 0.000157 -0.004335 14 C 0.000012 0.000000 0.000000 0.000104 -0.000025 0.002707 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000004 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.001143 -0.000018 0.002681 -0.000063 0.000031 -0.000387 2 H 0.000254 0.001619 0.000019 0.000001 0.000002 -0.000002 3 H -0.000058 0.000058 -0.000076 0.000001 0.000001 -0.000002 4 C -0.046075 -0.046859 -0.088569 0.003823 -0.002003 -0.005981 5 H 0.001007 0.001736 -0.002099 0.000029 0.001851 0.000127 6 C 0.387249 0.389456 0.248611 -0.039105 -0.046765 -0.089802 7 H 0.490427 -0.021378 -0.042987 -0.001541 -0.001435 0.004117 8 H -0.021378 0.484241 -0.042144 -0.001289 0.003274 -0.000067 9 C -0.042987 -0.042144 5.448924 0.395193 0.384550 0.270990 10 H -0.001541 -0.001289 0.395193 0.480606 -0.021844 -0.045176 11 H -0.001435 0.003274 0.384550 -0.021844 0.502964 -0.048435 12 C 0.004117 -0.000067 0.270990 -0.045176 -0.048435 5.311986 13 H 0.000094 0.000496 -0.031507 0.001549 0.001099 0.394423 14 C -0.000049 0.000188 -0.084349 -0.000328 -0.001252 0.538754 15 H 0.000000 0.000009 -0.001385 0.001607 0.000284 -0.054627 16 H 0.000000 -0.000003 0.002630 0.000062 -0.000062 -0.051284 13 14 15 16 1 C 0.000844 0.000012 0.000000 0.000000 2 H 0.000012 0.000000 0.000000 0.000000 3 H 0.000027 0.000000 0.000000 0.000000 4 C 0.004838 0.000104 -0.000002 0.000000 5 H 0.000157 -0.000025 0.000000 0.000000 6 C -0.004335 0.002707 0.000004 -0.000074 7 H 0.000094 -0.000049 0.000000 0.000000 8 H 0.000496 0.000188 0.000009 -0.000003 9 C -0.031507 -0.084349 -0.001385 0.002630 10 H 0.001549 -0.000328 0.001607 0.000062 11 H 0.001099 -0.001252 0.000284 -0.000062 12 C 0.394423 0.538754 -0.054627 -0.051284 13 H 0.428356 -0.036862 0.001878 -0.001150 14 C -0.036862 5.212627 0.400392 0.394393 15 H 0.001878 0.400392 0.465645 -0.019057 16 H -0.001150 0.394393 -0.019057 0.465251 Mulliken charges: 1 1 C -0.425081 2 H 0.209243 3 H 0.210623 4 C -0.229727 5 H 0.226565 6 C -0.451244 7 H 0.231518 8 H 0.230682 9 C -0.460480 10 H 0.226477 11 H 0.227743 12 C -0.224634 13 H 0.240081 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 -0.005215 4 C -0.003161 6 C 0.010957 9 C -0.006260 12 C 0.015448 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= -4.2056 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= 4.5771 YYYZ= -1.5140 ZZZX= -3.4500 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553164995D+02 E-N=-9.698064472909D+02 KE= 2.311302372046D+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 -0.002687202 0.052855964 0.012115657 2 1 -0.000017729 -0.004514872 -0.002624188 3 1 -0.000216300 -0.005748719 -0.000955733 4 6 0.010944462 -0.059558108 -0.000764281 5 1 -0.001265110 0.004550635 0.002204746 6 6 -0.016509916 0.015820694 -0.020250799 7 1 -0.005203526 -0.002562648 0.009931219 8 1 0.005902400 -0.006917922 0.001209451 9 6 0.009487759 -0.017071773 -0.023126504 10 1 0.004909817 0.005778110 0.006538288 11 1 -0.008927276 0.006824777 0.001478039 12 6 0.036881855 0.044362091 0.017637833 13 1 -0.003568735 -0.002553485 0.000642231 14 6 -0.037959579 -0.038730925 -0.003681988 15 1 0.004444274 0.003243067 -0.000683122 16 1 0.003784804 0.004223114 0.000329150 ------------------------------------------------------------------- Cartesian Forces: Max 0.059558108 RMS 0.018070893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770007 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=-1.56859207D-02 EMin= 2.36824049D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654494 RMS(Int)= 0.00205097 Iteration 2 RMS(Cart)= 0.00267762 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 0.00209 0.00000 0.00539 0.00539 2.02739 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R4 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R5 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R6 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R7 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R8 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R9 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R10 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R11 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R12 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R13 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 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 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A2 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A3 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A4 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A5 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A6 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A7 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A8 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A9 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A10 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A11 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A12 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A13 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A14 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A15 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A16 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A17 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A18 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A19 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A20 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 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 3.14159 -0.00047 0.00000 -0.00879 -0.00869 3.13290 D2 0.00000 -0.00084 0.00000 -0.02208 -0.02217 -0.02218 D3 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D4 3.14159 -0.00080 0.00000 -0.02100 -0.02110 3.12049 D5 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D6 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D7 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D8 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D9 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D10 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D11 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D12 1.04720 0.00066 0.00000 -0.01928 -0.01924 1.02796 D13 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D14 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D15 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D16 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D17 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D18 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D19 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D20 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D21 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D22 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D23 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D24 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D25 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 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 0.155501 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021120 -1.254809 -1.567289 2 1 0 -3.386793 -2.029818 -1.182584 3 1 0 -4.703510 -1.511790 -2.354365 4 6 0 -3.959867 -0.032432 -1.087978 5 1 0 -4.600336 0.727053 -1.496219 6 6 0 -3.032070 0.388332 0.045811 7 1 0 -3.568459 0.273989 0.982647 8 1 0 -2.175101 -0.272254 0.062002 9 6 0 -2.540079 1.857384 -0.090039 10 1 0 -1.929159 2.119432 0.764474 11 1 0 -3.402927 2.515602 -0.103006 12 6 0 -1.704675 2.084328 -1.344206 13 1 0 -1.946836 1.488943 -2.202597 14 6 0 -0.722895 2.955456 -1.415024 15 1 0 -0.453662 3.556190 -0.567550 16 1 0 -0.161585 3.088105 -2.319699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072850 0.000000 3 H 1.072933 1.837163 0.000000 4 C 1.314419 2.080124 2.084524 0.000000 5 H 2.065991 3.028431 2.399890 1.074095 0.000000 6 C 2.506037 2.735367 3.487838 1.524246 2.225320 7 H 3.007374 3.166821 3.951328 2.129456 2.723016 8 H 2.650997 2.471077 3.710543 2.136669 3.050973 9 C 3.749866 4.125642 4.599884 2.565752 2.738550 10 H 4.604228 4.809575 5.532626 3.490827 3.766251 11 H 4.091734 4.671894 4.793747 2.787979 2.563931 12 C 4.070076 4.447678 4.790145 3.103581 3.201587 13 H 3.497777 3.936443 4.077582 2.758487 2.849651 14 C 5.350496 5.657150 6.056727 4.417286 4.472910 15 H 6.072227 6.339165 6.851155 5.044058 5.105032 16 H 5.858586 6.155334 6.464465 5.067724 5.094624 6 7 8 9 10 6 C 0.000000 7 H 1.085564 0.000000 8 H 1.082142 1.757104 0.000000 9 C 1.555193 2.171488 2.166029 0.000000 10 H 2.174764 2.478016 2.504819 1.082628 0.000000 11 H 2.164477 2.496172 3.050725 1.085324 1.755410 12 C 2.563304 3.487874 2.784277 1.523922 2.120886 13 H 2.728445 3.775123 2.877903 2.224992 3.033371 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 11 12 13 14 15 11 H 0.000000 12 C 2.147239 0.000000 13 H 2.753636 1.072362 0.000000 14 C 3.016195 1.314447 2.066147 0.000000 15 H 3.161770 2.081972 3.029267 1.073116 0.000000 16 H 3.968348 2.083334 2.399615 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 2.618113 -0.713524 -0.168870 2 1 0 2.821170 -0.593197 -1.215434 3 1 0 3.253799 -1.371678 0.391416 4 6 0 1.621898 -0.074758 0.403171 5 1 0 1.435030 -0.218938 1.451013 6 6 0 0.701315 0.892582 -0.331747 7 1 0 1.116776 1.891316 -0.240247 8 1 0 0.679513 0.628337 -1.380904 9 6 0 -0.750654 0.885692 0.225357 10 1 0 -1.346225 1.624615 -0.295577 11 1 0 -0.723357 1.153908 1.276662 12 6 0 -1.437901 -0.464320 0.059534 13 1 0 -0.813335 -1.334994 0.102020 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): 8.5975011 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 215.3570838413 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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\react_gauche.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 0.000217341 0.001490802 -0.001130237 2 1 -0.000260259 -0.002834705 -0.001622716 3 1 0.000465809 -0.002198725 0.000229069 4 6 0.004648533 0.002469796 0.003563992 5 1 -0.001561705 0.002315945 0.001430597 6 6 -0.001763674 0.003949014 -0.006232077 7 1 0.001308531 0.001666853 0.001451615 8 1 0.000711434 -0.001298900 0.002136881 9 6 0.002121257 -0.005132108 -0.006019487 10 1 -0.002637552 0.000187210 0.003048506 11 1 -0.000856884 0.000412418 0.000036759 12 6 -0.003359860 -0.001679262 0.004865502 13 1 -0.002625418 -0.001390027 -0.001338329 14 6 -0.000128006 -0.001703735 -0.000715812 15 1 0.002530469 0.001920197 -0.000552040 16 1 0.001189984 0.001825228 0.000847777 ------------------------------------------------------------------- Cartesian Forces: Max 0.006232077 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006458606 RMS 0.002010562 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=-2.83714546D-03 EMin= 2.33992156D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213010 RMS(Int)= 0.00671693 Iteration 2 RMS(Cart)= 0.00896400 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 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 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R2 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R3 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R4 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R5 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R6 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R7 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R8 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R9 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R10 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R11 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R12 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R13 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 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 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A2 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A3 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A4 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A5 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A6 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A7 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A8 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A9 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A10 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A11 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A12 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A13 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A14 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A15 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A16 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A17 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A18 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A19 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A20 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A21 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 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 3.13290 -0.00013 -0.00034 -0.00223 -0.00252 3.13038 D2 -0.02218 -0.00033 -0.00087 -0.01445 -0.01538 -0.03755 D3 -0.00762 -0.00020 -0.00030 -0.00450 -0.00475 -0.01237 D4 3.12049 -0.00039 -0.00083 -0.01673 -0.01761 3.10288 D5 -1.59625 -0.00162 -0.00100 -0.18062 -0.18174 -1.77799 D6 0.45512 -0.00057 -0.00269 -0.17604 -0.17871 0.27641 D7 2.57311 -0.00039 -0.00176 -0.16695 -0.16872 2.40439 D8 1.53219 -0.00179 -0.00151 -0.19237 -0.19392 1.33827 D9 -2.69963 -0.00074 -0.00320 -0.18778 -0.19090 -2.89053 D10 -0.58164 -0.00055 -0.00228 -0.17869 -0.18090 -0.76254 D11 3.09011 -0.00122 -0.00202 -0.05319 -0.05517 3.03494 D12 1.02796 -0.00010 -0.00075 -0.03383 -0.03458 0.99339 D13 -1.09780 0.00050 -0.00198 -0.02565 -0.02761 -1.12541 D14 0.98779 -0.00158 -0.00233 -0.05459 -0.05692 0.93087 D15 -1.07436 -0.00046 -0.00107 -0.03523 -0.03633 -1.11068 D16 3.08307 0.00014 -0.00230 -0.02704 -0.02936 3.05371 D17 -1.07674 -0.00058 -0.00116 -0.03717 -0.03832 -1.11506 D18 -3.13889 0.00053 0.00011 -0.01781 -0.01772 3.12658 D19 1.01854 0.00113 -0.00112 -0.00962 -0.01076 1.00778 D20 0.55200 0.00098 0.00111 0.12475 0.12585 0.67785 D21 -2.58723 0.00080 0.00121 0.11247 0.11374 -2.47349 D22 2.66786 0.00003 0.00196 0.12792 0.12980 2.79766 D23 -0.47137 -0.00016 0.00205 0.11564 0.11769 -0.35369 D24 -1.56580 0.00118 0.00020 0.13340 0.13358 -1.43222 D25 1.57816 0.00100 0.00029 0.12113 0.12147 1.69963 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 0.399872 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.926041 -1.202241 -1.625477 2 1 0 -3.175190 -1.931168 -1.379495 3 1 0 -4.631811 -1.483378 -2.383630 4 6 0 -3.978527 -0.031064 -1.030049 5 1 0 -4.740238 0.676861 -1.311815 6 6 0 -3.050509 0.418923 0.079322 7 1 0 -3.570646 0.333270 1.030623 8 1 0 -2.181858 -0.230395 0.119014 9 6 0 -2.587389 1.881484 -0.098785 10 1 0 -2.016851 2.184198 0.773233 11 1 0 -3.465340 2.521907 -0.152733 12 6 0 -1.745278 2.067532 -1.344280 13 1 0 -2.063078 1.509059 -2.207454 14 6 0 -0.694296 2.853457 -1.424465 15 1 0 -0.341128 3.420884 -0.582191 16 1 0 -0.140895 2.964378 -2.337438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074998 0.000000 3 H 1.073287 1.824979 0.000000 4 C 1.314894 2.092333 2.090019 0.000000 5 H 2.071792 3.042330 2.413954 1.077382 0.000000 6 C 2.510193 2.768866 3.490759 1.514731 2.203855 7 H 3.088521 3.330575 4.010412 2.132012 2.640647 8 H 2.651397 2.474846 3.719605 2.141984 3.068499 9 C 3.692172 4.064732 4.552195 2.541723 2.749058 10 H 4.568017 4.786671 5.500447 3.465167 3.746508 11 H 4.031190 4.628067 4.730736 2.747854 2.524486 12 C 3.940331 4.246821 4.692684 3.080624 3.302242 13 H 3.340730 3.709107 3.947671 2.725290 2.943112 14 C 5.189727 5.389758 5.935668 4.388871 4.595639 15 H 5.942502 6.108360 6.760690 5.034599 5.235855 16 H 5.674057 5.838747 6.320838 5.040769 5.238185 6 7 8 9 10 6 C 0.000000 7 H 1.087590 0.000000 8 H 1.085239 1.754275 0.000000 9 C 1.544437 2.153909 2.161464 0.000000 10 H 2.160129 2.430321 2.507088 1.085156 0.000000 11 H 2.156032 2.490291 3.048989 1.088049 1.752022 12 C 2.539327 3.461184 2.759040 1.514933 2.138043 13 H 2.718963 3.760370 2.907277 2.204560 3.056541 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 4.517329 3.488489 3.715395 11 12 13 14 15 11 H 0.000000 12 C 2.141227 0.000000 13 H 2.685903 1.076084 0.000000 14 C 3.066905 1.314789 2.072207 0.000000 15 H 3.279221 2.093795 3.043298 1.075233 0.000000 16 H 4.002580 2.089196 2.414464 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 2.513846 -0.800935 -0.159492 2 1 0 2.597533 -0.913601 -1.225289 3 1 0 3.187918 -1.387243 0.435331 4 6 0 1.635336 0.011061 0.386243 5 1 0 1.575187 0.088585 1.459148 6 6 0 0.685627 0.904324 -0.384823 7 1 0 1.070852 1.921346 -0.373787 8 1 0 0.635443 0.582122 -1.419913 9 6 0 -0.736260 0.909733 0.218081 10 1 0 -1.342492 1.643400 -0.303244 11 1 0 -0.673133 1.219137 1.259299 12 6 0 -1.399992 -0.449277 0.131060 13 1 0 -0.756691 -1.292736 0.311887 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): 8.0131798 1.7603035 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 216.2941327602 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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\react_gauche.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 0.000983079 -0.001310991 -0.001734339 2 1 -0.000390555 0.000078661 0.000159269 3 1 0.000258604 0.000103250 -0.000411467 4 6 -0.000014121 0.001806542 0.002996365 5 1 -0.000689732 -0.000442139 0.000847840 6 6 0.000370753 -0.001905589 -0.001250808 7 1 -0.000116821 0.000265803 -0.000503679 8 1 -0.000898822 -0.000175348 0.000604107 9 6 0.002146742 0.000784420 -0.000875358 10 1 -0.000785367 0.000915695 -0.000441328 11 1 0.000191206 -0.000397971 -0.000496240 12 6 -0.002688325 -0.000731568 0.000912188 13 1 -0.000475791 0.000701513 0.000078177 14 6 0.001918114 0.000530477 0.000295073 15 1 -0.000075454 -0.000056426 -0.000215808 16 1 0.000266491 -0.000166326 0.000036008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996365 RMS 0.001002437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939218 RMS 0.000593404 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=-1.31422561D-03 EMin= 1.53720316D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176023 RMS(Int)= 0.02448762 Iteration 2 RMS(Cart)= 0.04413525 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 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R2 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R3 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R4 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R5 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R6 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R7 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R8 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R9 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R10 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R11 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R12 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R13 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 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 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A2 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A3 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A4 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A5 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A6 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A7 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A8 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A9 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A10 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A11 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A12 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A13 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A14 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A15 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A16 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A17 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A18 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A19 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A20 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A21 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 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 3.13038 0.00011 -0.00162 -0.00240 -0.00403 3.12635 D2 -0.03755 0.00044 -0.00991 0.03649 0.02659 -0.01097 D3 -0.01237 0.00025 -0.00306 0.00577 0.00270 -0.00967 D4 3.10288 0.00058 -0.01135 0.04466 0.03332 3.13620 D5 -1.77799 -0.00077 -0.11717 -0.16743 -0.28462 -2.06261 D6 0.27641 -0.00101 -0.11522 -0.17368 -0.28886 -0.01246 D7 2.40439 -0.00095 -0.10877 -0.17258 -0.28133 2.12306 D8 1.33827 -0.00045 -0.12502 -0.13012 -0.25518 1.08308 D9 -2.89053 -0.00070 -0.12308 -0.13636 -0.25942 3.13323 D10 -0.76254 -0.00064 -0.11663 -0.13527 -0.25189 -1.01444 D11 3.03494 -0.00029 -0.03557 -0.02033 -0.05587 2.97907 D12 0.99339 -0.00037 -0.02229 -0.02704 -0.04932 0.94406 D13 -1.12541 -0.00019 -0.01780 -0.02526 -0.04305 -1.16846 D14 0.93087 0.00000 -0.03670 -0.01406 -0.05075 0.88012 D15 -1.11068 -0.00008 -0.02342 -0.02077 -0.04421 -1.15489 D16 3.05371 0.00010 -0.01893 -0.01899 -0.03794 3.01577 D17 -1.11506 -0.00010 -0.02470 -0.02094 -0.04563 -1.16069 D18 3.12658 -0.00019 -0.01143 -0.02765 -0.03909 3.08749 D19 1.00778 0.00000 -0.00694 -0.02587 -0.03282 0.97496 D20 0.67785 0.00038 0.08114 0.11224 0.19338 0.87123 D21 -2.47349 0.00061 0.07333 0.14076 0.21409 -2.25940 D22 2.79766 0.00067 0.08368 0.11854 0.20222 2.99987 D23 -0.35369 0.00090 0.07587 0.14706 0.22292 -0.13076 D24 -1.43222 0.00032 0.08612 0.11017 0.19630 -1.23592 D25 1.69963 0.00055 0.07831 0.13869 0.21701 1.91663 D26 0.01923 -0.00017 0.00669 -0.01884 -0.01215 0.00708 D27 -3.12156 -0.00037 0.00952 -0.03086 -0.02134 3.14029 D28 -3.13250 0.00007 -0.00141 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 0.523753 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.799825 -1.106354 -1.694917 2 1 0 -2.898031 -1.688044 -1.629196 3 1 0 -4.512425 -1.430231 -2.429762 4 6 0 -4.015945 -0.058178 -0.927208 5 1 0 -4.928827 0.505530 -1.036284 6 6 0 -3.073802 0.458200 0.130257 7 1 0 -3.567871 0.400781 1.097519 8 1 0 -2.187581 -0.165951 0.182489 9 6 0 -2.658003 1.924924 -0.125680 10 1 0 -2.119264 2.302524 0.737258 11 1 0 -3.555761 2.531224 -0.230945 12 6 0 -1.812245 2.064537 -1.366356 13 1 0 -2.213045 1.590616 -2.246172 14 6 0 -0.657581 2.694692 -1.427574 15 1 0 -0.213588 3.166836 -0.569294 16 1 0 -0.095280 2.762602 -2.339756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075134 0.000000 3 H 1.073635 1.820341 0.000000 4 C 1.317102 2.097374 2.094443 0.000000 5 H 2.075238 3.047530 2.421227 1.078434 0.000000 6 C 2.511215 2.780815 3.491347 1.507485 2.191843 7 H 3.181659 3.499549 4.084911 2.123895 2.533039 8 H 2.647328 2.470569 3.718489 2.141485 3.074204 9 C 3.599293 3.920677 4.472666 2.533604 2.828520 10 H 4.512229 4.704382 5.448917 3.455540 3.777338 11 H 3.928709 4.493321 4.630672 2.720579 2.576299 12 C 3.756724 3.915339 4.542599 3.091126 3.500362 13 H 3.177325 3.405800 3.800837 2.776442 3.164919 14 C 4.938939 4.926322 5.734038 4.371186 4.815504 15 H 5.691070 5.647963 6.563107 4.998674 5.434530 16 H 5.395210 5.307406 6.090904 5.032266 5.491501 6 7 8 9 10 6 C 0.000000 7 H 1.087656 0.000000 8 H 1.085211 1.750333 0.000000 9 C 1.545856 2.155711 2.165185 0.000000 10 H 2.163590 2.417619 2.530969 1.085119 0.000000 11 H 2.158744 2.510727 3.052474 1.088416 1.747354 12 C 2.532132 3.452678 2.741327 1.508003 2.139180 13 H 2.769599 3.798885 2.997427 2.192312 3.068625 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 11 12 13 14 15 11 H 0.000000 12 C 2.132323 0.000000 13 H 2.597839 1.076716 0.000000 14 C 3.139759 1.316849 2.075706 0.000000 15 H 3.418860 2.099066 3.048643 1.075497 0.000000 16 H 4.059008 2.093507 2.422238 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 2.341276 -0.931284 -0.137958 2 1 0 2.193785 -1.308265 -1.133972 3 1 0 3.055420 -1.462958 0.462052 4 6 0 1.683550 0.113375 0.321218 5 1 0 1.852134 0.449559 1.331950 6 6 0 0.672067 0.917930 -0.454736 7 1 0 1.032667 1.940090 -0.545037 8 1 0 0.566992 0.522334 -1.459795 9 6 0 -0.709620 0.941013 0.238144 10 1 0 -1.351787 1.658311 -0.262444 11 1 0 -0.583207 1.287161 1.262278 12 6 0 -1.360430 -0.419296 0.247030 13 1 0 -0.735112 -1.220755 0.601936 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): 7.2824844 1.8768840 1.6236152 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 217.2632396074 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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\react_gauche.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) = -231.692401983 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 0.000649383 0.000162073 -0.000755328 2 1 -0.000214825 0.000553263 0.001191554 3 1 -0.000468561 0.000669728 0.000247841 4 6 -0.001167963 0.000016540 -0.001477134 5 1 0.000078964 -0.001203706 0.000081818 6 6 0.000896263 -0.003758672 0.002241674 7 1 -0.000051633 0.000652854 -0.000338052 8 1 -0.000449010 0.000597275 -0.000575932 9 6 0.000244510 0.003630422 0.000976935 10 1 0.000451403 -0.000040956 -0.000746982 11 1 -0.000144425 -0.000892600 -0.000237800 12 6 0.000859341 -0.000625017 -0.001397228 13 1 0.000472096 0.001310463 0.000249749 14 6 0.000747914 -0.000579860 0.000732616 15 1 -0.001197933 -0.000122577 0.000152554 16 1 -0.000705523 -0.000369232 -0.000346284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758672 RMS 0.001065488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490070 RMS 0.000663722 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=-7.69003149D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09368017 RMS(Int)= 0.00379633 Iteration 2 RMS(Cart)= 0.00510214 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 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R2 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R3 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R4 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R5 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R6 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R7 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R8 2.92125 0.00249 0.00077 0.00764 0.00840 2.92965 R9 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R10 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R11 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R12 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R13 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 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 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A2 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A3 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A4 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A5 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A6 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A7 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A8 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A9 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A10 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A11 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A12 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A13 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A14 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A15 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A16 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A17 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A18 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A19 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A20 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A21 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 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 3.12635 0.00056 -0.00115 0.03149 0.03031 -3.12653 D2 -0.01097 0.00043 0.00761 0.00938 0.01701 0.00604 D3 -0.00967 0.00009 0.00077 0.00704 0.00778 -0.00189 D4 3.13620 -0.00005 0.00953 -0.01508 -0.00552 3.13068 D5 -2.06261 -0.00034 -0.08142 -0.01585 -0.09726 -2.15987 D6 -0.01246 0.00021 -0.08263 -0.00356 -0.08616 -0.09862 D7 2.12306 -0.00014 -0.08048 -0.01250 -0.09296 2.03010 D8 1.08308 -0.00047 -0.07300 -0.03700 -0.11003 0.97305 D9 3.13323 0.00008 -0.07421 -0.02471 -0.09893 3.03430 D10 -1.01444 -0.00027 -0.07206 -0.03365 -0.10572 -1.12016 D11 2.97907 0.00033 -0.01598 -0.00480 -0.02079 2.95829 D12 0.94406 0.00002 -0.01411 -0.01181 -0.02592 0.91814 D13 -1.16846 -0.00021 -0.01232 -0.01607 -0.02839 -1.19685 D14 0.88012 0.00029 -0.01452 -0.00688 -0.02140 0.85872 D15 -1.15489 -0.00002 -0.01265 -0.01389 -0.02653 -1.18142 D16 3.01577 -0.00024 -0.01085 -0.01815 -0.02900 2.98677 D17 -1.16069 0.00011 -0.01305 -0.01170 -0.02475 -1.18544 D18 3.08749 -0.00020 -0.01118 -0.01871 -0.02989 3.05760 D19 0.97496 -0.00042 -0.00939 -0.02297 -0.03235 0.94261 D20 0.87123 0.00029 0.05532 0.11415 0.16948 1.04071 D21 -2.25940 0.00016 0.06125 0.09393 0.15515 -2.10425 D22 2.99987 0.00025 0.05785 0.10580 0.16368 -3.11964 D23 -0.13076 0.00012 0.06377 0.08558 0.14935 0.01858 D24 -1.23592 0.00051 0.05615 0.11470 0.17087 -1.06505 D25 1.91663 0.00038 0.06208 0.09448 0.15654 2.07318 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 0.350431 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.750472 -1.068039 -1.713948 2 1 0 -2.802496 -1.574020 -1.701423 3 1 0 -4.470539 -1.427308 -2.424543 4 6 0 -4.019991 -0.076243 -0.891731 5 1 0 -4.987807 0.396370 -0.926240 6 6 0 -3.071417 0.477702 0.142199 7 1 0 -3.544445 0.429246 1.119776 8 1 0 -2.167594 -0.119396 0.183894 9 6 0 -2.697703 1.953900 -0.148688 10 1 0 -2.171753 2.366292 0.705418 11 1 0 -3.613605 2.527559 -0.273361 12 6 0 -1.846404 2.084228 -1.386324 13 1 0 -2.294156 1.719988 -2.293778 14 6 0 -0.636976 2.601914 -1.413281 15 1 0 -0.158379 2.981396 -0.528702 16 1 0 -0.075338 2.680117 -2.324888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074630 0.000000 3 H 1.073553 1.823950 0.000000 4 C 1.316184 2.093138 2.092339 0.000000 5 H 2.072673 3.042848 2.416253 1.077600 0.000000 6 C 2.509126 2.771430 3.489237 1.508529 2.195616 7 H 3.211588 3.538746 4.106901 2.127868 2.504108 8 H 2.647118 2.464438 3.717275 2.142477 3.074413 9 C 3.562370 3.855928 4.444663 2.534174 2.876641 10 H 4.487796 4.660126 5.428855 3.454395 3.804347 11 H 3.875867 4.418167 4.582891 2.706901 2.618520 12 C 3.697242 3.794230 4.504983 3.104310 3.595685 13 H 3.198461 3.385229 3.828735 2.858441 3.298163 14 C 4.822117 4.712847 5.652742 4.346186 4.902179 15 H 5.541287 5.396151 6.451791 4.938926 5.492155 16 H 5.284745 5.091541 6.016533 5.021130 5.595004 6 7 8 9 10 6 C 0.000000 7 H 1.087087 0.000000 8 H 1.084048 1.752883 0.000000 9 C 1.550303 2.156511 2.165683 0.000000 10 H 2.166422 2.410004 2.539813 1.084521 0.000000 11 H 2.160688 2.519629 3.050639 1.087890 1.750129 12 C 2.533371 3.450050 2.724832 1.507792 2.135602 13 H 2.842779 3.857666 3.088399 2.195217 3.070483 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 11 12 13 14 15 11 H 0.000000 12 C 2.135000 0.000000 13 H 2.544642 1.075466 0.000000 14 C 3.188302 1.315843 2.073479 0.000000 15 H 3.494246 2.095198 3.044370 1.074961 0.000000 16 H 4.092844 2.091091 2.417845 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 2.271285 -0.974996 -0.128619 2 1 0 2.025773 -1.423985 -1.073586 3 1 0 3.017925 -1.478312 0.455949 4 6 0 1.702283 0.139138 0.280382 5 1 0 1.986005 0.565326 1.228584 6 6 0 0.657894 0.913338 -0.484815 7 1 0 1.004409 1.934238 -0.624279 8 1 0 0.509915 0.478887 -1.466912 9 6 0 -0.697189 0.954245 0.267192 10 1 0 -1.355933 1.666141 -0.218037 11 1 0 -0.523452 1.311400 1.279991 12 6 0 -1.354307 -0.401998 0.314499 13 1 0 -0.783233 -1.173834 0.799030 14 6 0 -2.541362 -0.677658 -0.181842 15 1 0 -3.144194 0.067806 -0.668069 16 1 0 -2.968844 -1.660085 -0.113460 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254176 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 217.6819644153 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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\react_gauche.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) = -231.692602746 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 0.000016561 -0.001128067 0.000204418 2 1 0.000172490 0.000499394 -0.000090113 3 1 0.000055772 0.000489383 -0.000229542 4 6 -0.001106944 -0.000590115 0.000771106 5 1 0.000431550 0.000329476 -0.000538306 6 6 0.000124664 -0.001164067 0.000783857 7 1 -0.000187040 -0.000093130 -0.000325176 8 1 -0.000108437 0.000279412 -0.000357650 9 6 0.000380755 0.001282891 0.000620282 10 1 0.000371039 -0.000116555 -0.000172441 11 1 0.000342710 -0.000339163 -0.000086744 12 6 -0.001452392 0.001091533 -0.000946228 13 1 0.000510657 -0.000479599 0.000165548 14 6 0.000578004 0.000879854 0.000019165 15 1 -0.000219276 -0.000289343 0.000134708 16 1 0.000089889 -0.000651905 0.000047117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452392 RMS 0.000577474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497841 RMS 0.000332428 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=-2.74494285D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28812 -0.04650 Iteration 1 RMS(Cart)= 0.01520199 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 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R2 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R3 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R4 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R5 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R6 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R7 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R8 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R9 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R10 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R11 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R12 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R13 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 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 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A2 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A3 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A4 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A5 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A6 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A7 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A8 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A9 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A10 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A11 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A12 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A13 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A14 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A15 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A16 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A17 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A18 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A19 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A20 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A21 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 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 -3.12653 -0.00062 -0.00751 -0.01294 -0.02044 3.13621 D2 0.00604 -0.00015 -0.00287 0.00498 0.00210 0.00814 D3 -0.00189 0.00019 -0.00175 0.00027 -0.00148 -0.00336 D4 3.13068 0.00066 0.00288 0.01819 0.02107 -3.13143 D5 -2.15987 -0.00012 0.01026 -0.01021 0.00005 -2.15982 D6 -0.09862 -0.00007 0.00739 -0.00381 0.00357 -0.09505 D7 2.03010 -0.00028 0.00938 -0.01040 -0.00103 2.02907 D8 0.97305 0.00033 0.01472 0.00699 0.02172 0.99477 D9 3.03430 0.00038 0.01184 0.01339 0.02524 3.05954 D10 -1.12016 0.00018 0.01383 0.00680 0.02063 -1.09952 D11 2.95829 0.00022 0.00242 0.01605 0.01847 2.97676 D12 0.91814 0.00001 0.00397 0.01117 0.01514 0.93328 D13 -1.19685 0.00012 0.00486 0.01161 0.01646 -1.18039 D14 0.85872 0.00023 0.00281 0.01428 0.01709 0.87581 D15 -1.18142 0.00003 0.00436 0.00940 0.01376 -1.16767 D16 2.98677 0.00014 0.00524 0.00984 0.01508 3.00185 D17 -1.18544 0.00004 0.00386 0.01033 0.01419 -1.17126 D18 3.05760 -0.00016 0.00540 0.00545 0.01085 3.06845 D19 0.94261 -0.00005 0.00629 0.00589 0.01218 0.95478 D20 1.04071 -0.00041 -0.03196 0.01442 -0.01755 1.02316 D21 -2.10425 0.00014 -0.02753 0.03824 0.01073 -2.09352 D22 -3.11964 -0.00034 -0.03014 0.01150 -0.01865 -3.13829 D23 0.01858 0.00021 -0.02572 0.03533 0.00962 0.02821 D24 -1.06505 -0.00026 -0.03216 0.01673 -0.01544 -1.08049 D25 2.07318 0.00028 -0.02773 0.04056 0.01284 2.08601 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 0.049313 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.739918 -1.065746 -1.712887 2 1 0 -2.790670 -1.568845 -1.692504 3 1 0 -4.448421 -1.413456 -2.440505 4 6 0 -4.017446 -0.075466 -0.891482 5 1 0 -4.978629 0.407942 -0.945213 6 6 0 -3.073516 0.478552 0.148181 7 1 0 -3.549546 0.428194 1.123870 8 1 0 -2.168467 -0.116076 0.188848 9 6 0 -2.699680 1.957367 -0.140641 10 1 0 -2.161625 2.364583 0.708341 11 1 0 -3.616042 2.531653 -0.253549 12 6 0 -1.861659 2.090305 -1.387926 13 1 0 -2.310917 1.716127 -2.290204 14 6 0 -0.646892 2.595347 -1.420492 15 1 0 -0.162099 2.969206 -0.537056 16 1 0 -0.083548 2.654022 -2.332401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074522 0.000000 3 H 1.073456 1.825319 0.000000 4 C 1.316200 2.092079 2.091753 0.000000 5 H 2.072554 3.041922 2.415473 1.077239 0.000000 6 C 2.508490 2.767663 3.488747 1.509582 2.197715 7 H 3.211742 3.534970 4.111498 2.129376 2.514715 8 H 2.643469 2.457063 3.714147 2.141841 3.075337 9 C 3.562761 3.853664 4.439585 2.536272 2.870829 10 H 4.485589 4.650979 5.423859 3.457939 3.807650 11 H 3.884108 4.423337 4.586886 2.713882 2.616332 12 C 3.687020 3.787507 4.480581 3.095875 3.569572 13 H 3.180276 3.373196 3.792863 2.842265 3.261447 14 C 4.801656 4.691510 5.618056 4.332866 4.875918 15 H 5.519439 5.370135 6.418988 4.925378 5.470432 16 H 5.252572 5.056737 5.967260 5.000191 5.561563 6 7 8 9 10 6 C 0.000000 7 H 1.086788 0.000000 8 H 1.083674 1.754387 0.000000 9 C 1.552439 2.158617 2.165621 0.000000 10 H 2.168510 2.418386 2.534479 1.084481 0.000000 11 H 2.161237 2.515202 3.049861 1.087323 1.751706 12 C 2.534950 3.452636 2.729188 1.508533 2.135309 13 H 2.838815 3.853423 3.085929 2.197716 3.071491 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 11 12 13 14 15 11 H 0.000000 12 C 2.135289 0.000000 13 H 2.552724 1.075150 0.000000 14 C 3.190872 1.315973 2.073259 0.000000 15 H 3.493072 2.094028 3.043214 1.074828 0.000000 16 H 4.100624 2.090810 2.417147 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 2.262816 -0.977011 -0.131909 2 1 0 2.016654 -1.417825 -1.080425 3 1 0 2.992112 -1.496253 0.460393 4 6 0 1.698722 0.137952 0.281658 5 1 0 1.967617 0.547086 1.241214 6 6 0 0.658650 0.918990 -0.484545 7 1 0 1.008353 1.938944 -0.620596 8 1 0 0.510451 0.484709 -1.466271 9 6 0 -0.700202 0.961094 0.264998 10 1 0 -1.362287 1.662969 -0.230092 11 1 0 -0.529129 1.328352 1.274020 12 6 0 -1.349923 -0.399057 0.324380 13 1 0 -0.771075 -1.168730 0.802382 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): 6.9605446 1.9414713 1.6660452 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 217.7723556004 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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\react_gauche.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 0.000253411 -0.000130208 -0.000376444 2 1 -0.000097482 -0.000102476 0.000108642 3 1 -0.000065359 -0.000140384 0.000127475 4 6 0.000136563 0.000621318 -0.000008244 5 1 -0.000058601 -0.000069892 0.000178388 6 6 -0.000118402 -0.000599381 0.000130874 7 1 0.000004693 -0.000017632 -0.000092974 8 1 -0.000029611 -0.000005876 -0.000040126 9 6 -0.000324275 0.000961485 -0.000303370 10 1 0.000032795 -0.000094998 -0.000099164 11 1 0.000027230 -0.000035577 0.000207923 12 6 -0.000054554 -0.000971553 0.000162434 13 1 -0.000078760 0.000252306 0.000029138 14 6 0.000484282 -0.000001017 0.000036769 15 1 -0.000058005 0.000122198 -0.000035116 16 1 -0.000053924 0.000211688 -0.000026206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971553 RMS 0.000276750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472073 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=-3.85404749D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77501 0.22124 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419550 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 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R2 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R3 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R4 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R5 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R6 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R7 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R8 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R9 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R10 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R11 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R12 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R13 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 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 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A2 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A3 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A4 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A5 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A6 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A7 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A8 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A9 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A10 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A11 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A12 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A13 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A14 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A15 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A16 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A17 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A18 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A19 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A20 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A21 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 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 3.13621 0.00024 0.00476 0.00044 0.00520 3.14142 D2 0.00814 0.00006 -0.00236 0.00032 -0.00204 0.00610 D3 -0.00336 -0.00008 0.00012 -0.00008 0.00003 -0.00333 D4 -3.13143 -0.00027 -0.00700 -0.00021 -0.00721 -3.13865 D5 -2.15982 0.00013 0.01984 -0.00052 0.01932 -2.14050 D6 -0.09505 0.00010 0.01930 -0.00079 0.01851 -0.07655 D7 2.02907 0.00015 0.01984 -0.00074 0.01910 2.04817 D8 0.99477 -0.00005 0.01300 -0.00064 0.01235 1.00712 D9 3.05954 -0.00008 0.01245 -0.00092 0.01154 3.07108 D10 -1.09952 -0.00003 0.01300 -0.00087 0.01213 -1.08739 D11 2.97676 0.00002 -0.00025 0.00233 0.00208 2.97884 D12 0.93328 0.00004 0.00007 0.00201 0.00207 0.93536 D13 -1.18039 -0.00012 -0.00065 0.00040 -0.00025 -1.18064 D14 0.87581 0.00005 -0.00029 0.00299 0.00270 0.87852 D15 -1.16767 0.00008 0.00003 0.00267 0.00270 -1.16497 D16 3.00185 -0.00008 -0.00069 0.00106 0.00037 3.00222 D17 -1.17126 0.00003 0.00003 0.00203 0.00206 -1.16920 D18 3.06845 0.00005 0.00035 0.00170 0.00205 3.07050 D19 0.95478 -0.00011 -0.00037 0.00010 -0.00027 0.95451 D20 1.02316 0.00014 -0.00993 -0.00035 -0.01028 1.01288 D21 -2.09352 -0.00009 -0.01765 -0.00171 -0.01937 -2.11289 D22 -3.13829 0.00004 -0.01026 -0.00182 -0.01208 3.13281 D23 0.02821 -0.00019 -0.01799 -0.00318 -0.02117 0.00704 D24 -1.08049 0.00011 -0.01061 -0.00132 -0.01193 -1.09241 D25 2.08601 -0.00012 -0.01833 -0.00268 -0.02101 2.06500 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 0.045229 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749605 -1.075120 -1.708829 2 1 0 -2.807930 -1.591608 -1.677603 3 1 0 -4.460298 -1.422536 -2.434438 4 6 0 -4.017935 -0.072796 -0.898394 5 1 0 -4.973312 0.421149 -0.959116 6 6 0 -3.073101 0.475362 0.143385 7 1 0 -3.550611 0.422802 1.118093 8 1 0 -2.170298 -0.122692 0.182744 9 6 0 -2.694144 1.954611 -0.140142 10 1 0 -2.153708 2.356021 0.709943 11 1 0 -3.608122 2.533042 -0.249737 12 6 0 -1.854374 2.088640 -1.386335 13 1 0 -2.299694 1.709932 -2.288574 14 6 0 -0.645571 2.609035 -1.419129 15 1 0 -0.167430 2.993140 -0.536492 16 1 0 -0.082941 2.674725 -2.331000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074471 0.000000 3 H 1.073448 1.825296 0.000000 4 C 1.316609 2.092384 2.092108 0.000000 5 H 2.073246 3.042416 2.416388 1.077225 0.000000 6 C 2.508455 2.767432 3.488768 1.509467 2.197555 7 H 3.205442 3.524959 4.105275 2.128433 2.517713 8 H 2.641851 2.454624 3.712592 2.141287 3.075141 9 C 3.571281 3.866834 4.448395 2.537272 2.866502 10 H 4.491110 4.659631 5.430008 3.458502 3.805214 11 H 3.894586 4.437550 4.598448 2.716449 2.612863 12 C 3.702065 3.812917 4.496412 3.096916 3.562417 13 H 3.192939 3.395844 3.808129 2.839555 3.252177 14 C 4.826173 4.731596 5.642389 4.340071 4.871118 15 H 5.545907 5.412420 6.444308 4.935314 5.467197 16 H 5.281369 5.104321 5.996624 5.008533 5.556653 6 7 8 9 10 6 C 0.000000 7 H 1.086662 0.000000 8 H 1.083638 1.754338 0.000000 9 C 1.553118 2.159429 2.166531 0.000000 10 H 2.168674 2.419765 2.534212 1.084364 0.000000 11 H 2.162138 2.515429 3.050787 1.087176 1.751469 12 C 2.535352 3.453173 2.729800 1.508700 2.134356 13 H 2.834916 3.850569 3.079395 2.198004 3.070806 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 11 12 13 14 15 11 H 0.000000 12 C 2.136582 0.000000 13 H 2.558584 1.075066 0.000000 14 C 3.185900 1.316468 2.073751 0.000000 15 H 3.483143 2.094310 3.043512 1.074805 0.000000 16 H 4.096173 2.091378 2.417978 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 2.278013 -0.968604 -0.133415 2 1 0 2.048316 -1.398607 -1.090924 3 1 0 3.008777 -1.485878 0.458786 4 6 0 1.696874 0.134878 0.288562 5 1 0 1.952641 0.536439 1.254868 6 6 0 0.660131 0.916549 -0.481272 7 1 0 1.011111 1.936370 -0.613980 8 1 0 0.517436 0.483461 -1.464300 9 6 0 -0.703110 0.957744 0.261730 10 1 0 -1.362985 1.658635 -0.237429 11 1 0 -0.538103 1.325727 1.271340 12 6 0 -1.352892 -0.402789 0.315656 13 1 0 -0.772507 -1.175553 0.786565 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): 7.0142156 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 217.6359195198 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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\react_gauche.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 -0.000064860 0.000147162 0.000097420 2 1 -0.000003203 0.000010899 -0.000007429 3 1 -0.000003141 -0.000018080 0.000008927 4 6 0.000162163 -0.000075457 -0.000086467 5 1 -0.000018763 -0.000000031 0.000013431 6 6 -0.000087614 -0.000129691 -0.000105092 7 1 -0.000002263 0.000054215 0.000040613 8 1 0.000024444 0.000040132 0.000016243 9 6 0.000130951 0.000097440 -0.000085288 10 1 -0.000032017 -0.000023742 0.000038321 11 1 -0.000024885 -0.000043896 -0.000011043 12 6 0.000120850 0.000061037 0.000070697 13 1 0.000002106 -0.000025579 -0.000000198 14 6 -0.000214011 -0.000068909 0.000003947 15 1 0.000019445 -0.000034360 0.000002401 16 1 -0.000009201 0.000008861 0.000003518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214011 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 0.000224671 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=-2.66221583D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224943 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 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R2 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R3 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R4 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R5 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R6 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R7 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R8 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R9 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R10 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R11 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R12 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R13 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 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 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A2 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A3 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A4 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A5 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A6 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A7 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A8 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A9 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A10 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A11 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A12 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A13 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A14 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A15 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A16 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A17 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A18 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A19 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A20 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A21 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 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 3.14142 0.00000 0.00019 0.00004 0.00023 -3.14154 D2 0.00610 -0.00002 0.00024 -0.00068 -0.00044 0.00566 D3 -0.00333 -0.00001 0.00010 -0.00012 -0.00002 -0.00335 D4 -3.13865 -0.00002 0.00014 -0.00083 -0.00069 -3.13933 D5 -2.14050 -0.00003 -0.00250 0.00003 -0.00247 -2.14297 D6 -0.07655 0.00003 -0.00240 0.00047 -0.00193 -0.07848 D7 2.04817 0.00000 -0.00240 0.00035 -0.00205 2.04612 D8 1.00712 -0.00004 -0.00246 -0.00066 -0.00311 1.00401 D9 3.07108 0.00001 -0.00236 -0.00022 -0.00258 3.06850 D10 -1.08739 -0.00001 -0.00235 -0.00034 -0.00270 -1.09009 D11 2.97884 -0.00002 -0.00104 0.00035 -0.00069 2.97815 D12 0.93536 -0.00001 -0.00097 0.00034 -0.00063 0.93473 D13 -1.18064 0.00001 -0.00063 0.00031 -0.00032 -1.18096 D14 0.87852 -0.00002 -0.00114 0.00054 -0.00060 0.87792 D15 -1.16497 -0.00001 -0.00106 0.00053 -0.00053 -1.16550 D16 3.00222 0.00000 -0.00073 0.00050 -0.00023 3.00199 D17 -1.16920 0.00000 -0.00093 0.00052 -0.00042 -1.16962 D18 3.07050 0.00001 -0.00086 0.00050 -0.00036 3.07015 D19 0.95451 0.00003 -0.00052 0.00047 -0.00005 0.95446 D20 1.01288 0.00000 0.00269 -0.00012 0.00257 1.01545 D21 -2.11289 0.00001 0.00289 0.00028 0.00317 -2.10972 D22 3.13281 -0.00002 0.00300 -0.00043 0.00257 3.13538 D23 0.00704 -0.00001 0.00319 -0.00002 0.00317 0.01021 D24 -1.09241 0.00003 0.00291 0.00021 0.00311 -1.08930 D25 2.06500 0.00004 0.00310 0.00061 0.00371 2.06871 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 0.008717 0.001800 NO RMS Displacement 0.002249 0.001200 NO Predicted change in Energy=-4.284994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.748245 -1.073775 -1.709497 2 1 0 -2.805459 -1.588315 -1.680082 3 1 0 -4.459242 -1.422115 -2.434373 4 6 0 -4.017518 -0.072970 -0.897740 5 1 0 -4.974121 0.418877 -0.956547 6 6 0 -3.072972 0.475902 0.143661 7 1 0 -3.550335 0.423783 1.118511 8 1 0 -2.169612 -0.121286 0.183304 9 6 0 -2.695021 1.955316 -0.140485 10 1 0 -2.155311 2.357481 0.709714 11 1 0 -3.609589 2.532695 -0.250707 12 6 0 -1.855327 2.088954 -1.386498 13 1 0 -2.301425 1.711601 -2.288927 14 6 0 -0.645625 2.606814 -1.419014 15 1 0 -0.166238 2.988527 -0.536017 16 1 0 -0.083035 2.672220 -2.330924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074460 0.000000 3 H 1.073453 1.825261 0.000000 4 C 1.316461 2.092229 2.092022 0.000000 5 H 2.073093 3.042272 2.416262 1.077247 0.000000 6 C 2.508324 2.767417 3.488620 1.509286 2.197288 7 H 3.206162 3.526401 4.105659 2.128448 2.516557 8 H 2.642350 2.455338 3.713057 2.141436 3.075111 9 C 3.570220 3.865214 4.447633 2.537002 2.867211 10 H 4.490383 4.658661 5.429431 3.458152 3.805299 11 H 3.892803 4.435365 4.596828 2.715611 2.613117 12 C 3.700044 3.809364 4.495111 3.096429 3.563831 13 H 3.191763 3.393257 3.807559 2.839907 3.254178 14 C 4.822589 4.725690 5.639760 4.338506 4.872044 15 H 5.541672 5.405725 6.441072 4.933150 5.467695 16 H 5.277538 5.097778 5.993786 5.007019 5.557803 6 7 8 9 10 6 C 0.000000 7 H 1.086703 0.000000 8 H 1.083634 1.754453 0.000000 9 C 1.553142 2.159219 2.166372 0.000000 10 H 2.168607 2.419171 2.534087 1.084372 0.000000 11 H 2.161915 2.515109 3.050493 1.087176 1.751580 12 C 2.534952 3.452668 2.729142 1.508474 2.134527 13 H 2.835440 3.850829 3.080385 2.197753 3.070889 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 11 12 13 14 15 11 H 0.000000 12 C 2.136437 0.000000 13 H 2.557309 1.075071 0.000000 14 C 3.186772 1.316288 2.073602 0.000000 15 H 3.485090 2.094175 3.043396 1.074802 0.000000 16 H 4.096749 2.091209 2.417810 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 2.276028 -0.969595 -0.133035 2 1 0 2.043924 -1.401660 -1.089022 3 1 0 3.007738 -1.486049 0.458724 4 6 0 1.696837 0.135297 0.287464 5 1 0 1.955198 0.539011 1.252205 6 6 0 0.659690 0.916514 -0.481931 7 1 0 1.010322 1.936415 -0.615288 8 1 0 0.515758 0.483097 -1.464630 9 6 0 -0.702876 0.958171 0.262333 10 1 0 -1.362860 1.659353 -0.236293 11 1 0 -0.536471 1.326148 1.271716 12 6 0 -1.352444 -0.402183 0.317031 13 1 0 -0.772563 -1.174215 0.789770 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): 7.0080432 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 217.6660767161 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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\New folder\react_gauche.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 -0.000013468 -0.000012361 -0.000010185 2 1 0.000004282 -0.000002159 -0.000003830 3 1 0.000006351 0.000004753 -0.000006023 4 6 0.000005464 -0.000009758 0.000040647 5 1 -0.000001976 0.000009140 -0.000005183 6 6 -0.000020811 -0.000043738 -0.000017051 7 1 0.000000920 0.000003862 0.000004190 8 1 0.000003099 0.000009981 0.000004667 9 6 0.000026327 0.000051445 -0.000017008 10 1 -0.000011345 -0.000007435 0.000003373 11 1 -0.000001225 -0.000006959 0.000001270 12 6 -0.000020023 -0.000013570 0.000016691 13 1 -0.000008025 0.000010981 -0.000004623 14 6 0.000029756 -0.000013814 -0.000005276 15 1 -0.000002080 0.000016394 -0.000003043 16 1 0.000002757 0.000003237 0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051445 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=-4.28D-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=-1.47934190D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86987 0.10227 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049255 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 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R4 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R5 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R6 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R7 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R8 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R9 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R10 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R11 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R12 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R13 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 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 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A2 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A3 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A4 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A5 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A6 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A7 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A8 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A9 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A10 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A11 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A12 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A13 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A14 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A15 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A16 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A17 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A18 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A19 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A20 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A21 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 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 -3.14154 -0.00001 0.00004 -0.00038 -0.00034 3.14131 D2 0.00566 0.00000 0.00017 0.00007 0.00023 0.00589 D3 -0.00335 0.00000 0.00004 -0.00007 -0.00003 -0.00338 D4 -3.13933 0.00001 0.00016 0.00038 0.00054 -3.13880 D5 -2.14297 -0.00001 -0.00058 -0.00010 -0.00068 -2.14365 D6 -0.07848 0.00000 -0.00060 0.00002 -0.00058 -0.07906 D7 2.04612 0.00000 -0.00061 0.00003 -0.00057 2.04554 D8 1.00401 0.00000 -0.00046 0.00033 -0.00013 1.00388 D9 3.06850 0.00001 -0.00049 0.00046 -0.00003 3.06847 D10 -1.09009 0.00000 -0.00049 0.00047 -0.00002 -1.09011 D11 2.97815 -0.00001 -0.00014 -0.00053 -0.00067 2.97748 D12 0.93473 0.00000 -0.00015 -0.00044 -0.00059 0.93414 D13 -1.18096 0.00000 -0.00014 -0.00045 -0.00059 -1.18155 D14 0.87792 -0.00001 -0.00017 -0.00046 -0.00063 0.87729 D15 -1.16550 0.00000 -0.00018 -0.00037 -0.00055 -1.16605 D16 3.00199 0.00000 -0.00017 -0.00038 -0.00055 3.00145 D17 -1.16962 0.00000 -0.00017 -0.00036 -0.00053 -1.17015 D18 3.07015 0.00001 -0.00018 -0.00028 -0.00046 3.06969 D19 0.95446 0.00000 -0.00017 -0.00028 -0.00045 0.95401 D20 1.01545 0.00000 0.00068 0.00031 0.00099 1.01644 D21 -2.10972 0.00000 0.00065 0.00015 0.00080 -2.10892 D22 3.13538 0.00000 0.00071 0.00023 0.00094 3.13632 D23 0.01021 0.00000 0.00069 0.00007 0.00075 0.01096 D24 -1.08930 0.00001 0.00064 0.00042 0.00107 -1.08823 D25 2.06871 0.00000 0.00062 0.00026 0.00088 2.06959 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 0.001414 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5531 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -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) 116.3762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7797 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8438 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6747 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0243 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3003 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.064 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2758 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8673 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4634 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1939 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3261 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6453 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.775 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5309 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.738 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7234 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5492 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5298 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9143 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9606 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7758 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0032 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3243 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1917 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8706 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.7829 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -4.4965 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 117.2339 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.5257 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 175.8121 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -62.4575 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 170.6354 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 53.556 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -67.664 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 50.301 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -66.7783 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 172.0016 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -67.0141 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 175.9065 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 54.6865 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 58.1812 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -120.8781 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 179.6441 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 0.5848 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -62.4122 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 118.5284 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6328 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.4375 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6537 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.4166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.748245 -1.073775 -1.709497 2 1 0 -2.805459 -1.588315 -1.680082 3 1 0 -4.459242 -1.422115 -2.434373 4 6 0 -4.017518 -0.072970 -0.897740 5 1 0 -4.974121 0.418877 -0.956547 6 6 0 -3.072972 0.475902 0.143661 7 1 0 -3.550335 0.423783 1.118511 8 1 0 -2.169612 -0.121286 0.183304 9 6 0 -2.695021 1.955316 -0.140485 10 1 0 -2.155311 2.357481 0.709714 11 1 0 -3.609589 2.532695 -0.250707 12 6 0 -1.855327 2.088954 -1.386498 13 1 0 -2.301425 1.711601 -2.288927 14 6 0 -0.645625 2.606814 -1.419014 15 1 0 -0.166238 2.988527 -0.536017 16 1 0 -0.083035 2.672220 -2.330924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074460 0.000000 3 H 1.073453 1.825261 0.000000 4 C 1.316461 2.092229 2.092022 0.000000 5 H 2.073093 3.042272 2.416262 1.077247 0.000000 6 C 2.508324 2.767417 3.488620 1.509286 2.197288 7 H 3.206162 3.526401 4.105659 2.128448 2.516557 8 H 2.642350 2.455338 3.713057 2.141436 3.075111 9 C 3.570220 3.865214 4.447633 2.537002 2.867211 10 H 4.490383 4.658661 5.429431 3.458152 3.805299 11 H 3.892803 4.435365 4.596828 2.715611 2.613117 12 C 3.700044 3.809364 4.495111 3.096429 3.563831 13 H 3.191763 3.393257 3.807559 2.839907 3.254178 14 C 4.822589 4.725690 5.639760 4.338506 4.872044 15 H 5.541672 5.405725 6.441072 4.933150 5.467695 16 H 5.277538 5.097778 5.993786 5.007019 5.557803 6 7 8 9 10 6 C 0.000000 7 H 1.086703 0.000000 8 H 1.083634 1.754453 0.000000 9 C 1.553142 2.159219 2.166372 0.000000 10 H 2.168607 2.419171 2.534087 1.084372 0.000000 11 H 2.161915 2.515109 3.050493 1.087176 1.751580 12 C 2.534952 3.452668 2.729142 1.508474 2.134527 13 H 2.835440 3.850829 3.080385 2.197753 3.070889 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 11 12 13 14 15 11 H 0.000000 12 C 2.136437 0.000000 13 H 2.557309 1.075071 0.000000 14 C 3.186772 1.316288 2.073602 0.000000 15 H 3.485090 2.094175 3.043396 1.074802 0.000000 16 H 4.096749 2.091209 2.417810 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 2.276028 -0.969595 -0.133035 2 1 0 2.043924 -1.401660 -1.089022 3 1 0 3.007738 -1.486049 0.458724 4 6 0 1.696837 0.135297 0.287464 5 1 0 1.955198 0.539011 1.252205 6 6 0 0.659690 0.916514 -0.481931 7 1 0 1.010322 1.936415 -0.615288 8 1 0 0.515758 0.483097 -1.464630 9 6 0 -0.702876 0.958171 0.262333 10 1 0 -1.362860 1.659353 -0.236293 11 1 0 -0.536471 1.326148 1.271716 12 6 0 -1.352444 -0.402183 0.317031 13 1 0 -0.772563 -1.174215 0.789770 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): 7.0080432 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 5.195653 0.399413 0.395994 0.541972 -0.041053 -0.078910 2 H 0.399413 0.464950 -0.021368 -0.054382 0.002299 -0.001787 3 H 0.395994 -0.021368 0.466345 -0.051580 -0.002096 0.002580 4 C 0.541972 -0.054382 -0.051580 5.288933 0.397754 0.270173 5 H -0.041053 0.002299 -0.002096 0.397754 0.460386 -0.040623 6 C -0.078910 -0.001787 0.002580 0.270173 -0.040623 5.455954 7 H 0.001058 0.000055 -0.000063 -0.048694 -0.000653 0.386859 8 H 0.001851 0.002248 0.000054 -0.048867 0.002209 0.388738 9 C 0.000618 0.000001 -0.000071 -0.091484 0.000039 0.248828 10 H -0.000048 0.000000 0.000001 0.003526 -0.000037 -0.037506 11 H 0.000180 0.000006 0.000000 -0.001454 0.001978 -0.048720 12 C 0.000108 0.000066 0.000002 -0.000178 0.000154 -0.090468 13 H 0.001674 0.000050 0.000035 0.004264 0.000078 -0.001729 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001058 0.001851 0.000618 -0.000048 0.000180 0.000108 2 H 0.000055 0.002248 0.000001 0.000000 0.000006 0.000066 3 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 4 C -0.048694 -0.048867 -0.091484 0.003526 -0.001454 -0.000178 5 H -0.000653 0.002209 0.000039 -0.000037 0.001978 0.000154 6 C 0.386859 0.388738 0.248828 -0.037506 -0.048720 -0.090468 7 H 0.503814 -0.021919 -0.044838 -0.002191 -0.000460 0.004086 8 H -0.021919 0.489429 -0.041343 -0.000747 0.003157 -0.000313 9 C -0.044838 -0.041343 5.462642 0.393969 0.383749 0.265666 10 H -0.002191 -0.000747 0.393969 0.491677 -0.023284 -0.050619 11 H -0.000460 0.003157 0.383749 -0.023284 0.514265 -0.048376 12 C 0.004086 -0.000313 0.265666 -0.050619 -0.048376 5.290744 13 H 0.000020 0.000339 -0.039525 0.002173 -0.000046 0.394983 14 C -0.000026 0.000861 -0.080368 0.001973 0.000662 0.544566 15 H -0.000001 0.000046 -0.001841 0.002397 0.000083 -0.054823 16 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051777 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004264 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001729 0.000544 0.000013 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000339 0.000861 0.000046 -0.000011 9 C -0.039525 -0.080368 -0.001841 0.002671 10 H 0.002173 0.001973 0.002397 0.000058 11 H -0.000046 0.000662 0.000083 -0.000066 12 C 0.394983 0.544566 -0.054823 -0.051777 13 H 0.441859 -0.038967 0.002189 -0.001941 14 C -0.038967 5.195736 0.399802 0.396780 15 H 0.002189 0.399802 0.472544 -0.021970 16 H -0.001941 0.396780 -0.021970 0.467845 Mulliken charges: 1 1 C -0.418563 2 H 0.208445 3 H 0.210167 4 C -0.210180 5 H 0.219565 6 C -0.453875 7 H 0.222954 8 H 0.224268 9 C -0.458712 10 H 0.218661 11 H 0.218325 12 C -0.203821 13 H 0.234545 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 0.000049 4 C 0.009385 6 C -0.006653 9 C -0.021726 12 C 0.030724 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= 2.176660767161D+02 E-N=-9.735491327310D+02 KE= 2.312812570360D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RHF|3-21G|C6H10|XW6613|23-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.7482451616,-1.0737749563,-1.7094970537|H,-2.8054 585988,-1.5883154602,-1.6800823375|H,-4.4592420614,-1.4221152474,-2.43 43725645|C,-4.0175184131,-0.0729698773,-0.8977395602|H,-4.9741207832,0 .4188772839,-0.956547259|C,-3.0729718155,0.4759022569,0.1436606153|H,- 3.5503346405,0.4237831412,1.1185107187|H,-2.1696122055,-0.1212857203,0 .1833038553|C,-2.69502051,1.955315647,-0.1404851879|H,-2.155311376,2.3 574805057,0.7097144869|H,-3.6095888675,2.5326946345,-0.2507068765|C,-1 .8553268282,2.0889544772,-1.386497933|H,-2.3014249787,1.7116012091,-2. 2889269239|C,-0.6456251571,2.6068135728,-1.4190137984|H,-0.1662377849, 2.9885272358,-0.5360173133|H,-0.0830354081,2.6722196774,-2.3309239184| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=3.905e-009|RM SF=1.556e-005|Dipole=-0.093474,-0.0019174,0.0961349|Quadrupole=0.79937 54,-1.5454909,0.7461154,-0.3297474,0.3911294,1.3487491|PG=C01 [X(C6H10 )]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 14:48:55 2015.