Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3584. 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 07-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- d) chair derivative ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97704 -1.2062 -0.25676 H 1.3008 -2.12577 0.19858 H 0.82283 -1.27808 -1.31744 C 1.41246 0. 0.27765 H 1.80429 0.00001 1.27961 C 0.97704 1.2062 -0.25677 H 0.82284 1.27807 -1.31745 H 1.3008 2.12577 0.19856 C -0.97704 1.20621 0.25676 H -1.3008 2.12577 -0.19859 H -0.82283 1.27809 1.31744 C -1.41246 0. -0.27764 H -1.80429 -0.00001 -1.27961 C -0.97704 -1.2062 0.25677 H -0.82284 -1.27807 1.31745 H -1.3008 -2.12577 -0.19856 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 6 D B 9 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,6) 2.4124 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,14) 2.0204 estimate D2E/DX2 ! ! R6 R(4,5) 1.0759 estimate D2E/DX2 ! ! R7 R(4,6) 1.3893 estimate D2E/DX2 ! ! R8 R(6,7) 1.0742 estimate D2E/DX2 ! ! R9 R(6,8) 1.076 estimate D2E/DX2 ! ! R10 R(6,9) 2.0204 estimate D2E/DX2 ! ! R11 R(9,10) 1.076 estimate D2E/DX2 ! ! R12 R(9,11) 1.0742 estimate D2E/DX2 ! ! R13 R(9,12) 1.3893 estimate D2E/DX2 ! ! R14 R(9,14) 2.4124 calc D2E/DXDY, step= 0.0026 ! ! R15 R(12,13) 1.0759 estimate D2E/DX2 ! ! R16 R(12,14) 1.3893 estimate D2E/DX2 ! ! R17 R(14,15) 1.0742 estimate D2E/DX2 ! ! R18 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8191 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.0069 estimate D2E/DX2 ! ! A3 A(2,1,14) 100.571 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.8744 estimate D2E/DX2 ! ! A5 A(3,1,14) 96.4377 estimate D2E/DX2 ! ! A6 A(4,1,14) 101.8502 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1897 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.5046 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1897 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.8743 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.0069 estimate D2E/DX2 ! ! A12 A(4,6,9) 101.8502 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8191 estimate D2E/DX2 ! ! A14 A(7,6,9) 96.4377 estimate D2E/DX2 ! ! A15 A(8,6,9) 100.571 estimate D2E/DX2 ! ! A16 A(6,9,10) 100.5711 estimate D2E/DX2 ! ! A17 A(6,9,11) 96.4377 estimate D2E/DX2 ! ! A18 A(6,9,12) 101.8501 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.8192 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.0068 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.8743 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1896 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.5048 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1895 estimate D2E/DX2 ! ! A25 A(1,14,12) 101.8501 estimate D2E/DX2 ! ! A26 A(1,14,15) 96.4377 estimate D2E/DX2 ! ! A27 A(1,14,16) 100.5711 estimate D2E/DX2 ! ! A28 A(12,14,15) 118.8744 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.0069 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8191 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -18.0796 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -177.7698 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -164.4972 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 35.8126 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 91.2302 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -68.46 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 177.8723 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 56.5258 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -59.2269 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -66.375 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 172.2785 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 56.5258 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 54.9715 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -66.375 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 177.8723 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -35.8127 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 177.7698 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 68.46 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 164.4971 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 18.0796 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -91.2302 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -177.8723 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 66.375 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -54.9715 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -56.5258 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -172.2785 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 66.375 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 59.2269 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -56.5259 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -177.8723 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -91.2303 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 68.4598 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 18.0796 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 177.7697 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 164.4972 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -35.8127 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -68.4598 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 35.8127 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -177.7697 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 91.2303 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -164.4972 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -18.0795 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977041 -1.206203 -0.256757 2 1 0 1.300799 -2.125770 0.198584 3 1 0 0.822833 -1.278082 -1.317439 4 6 0 1.412463 0.000000 0.277645 5 1 0 1.804286 0.000006 1.279608 6 6 0 0.977043 1.206199 -0.256771 7 1 0 0.822836 1.278066 -1.317454 8 1 0 1.300803 2.125770 0.198559 9 6 0 -0.977041 1.206206 0.256757 10 1 0 -1.300800 2.125771 -0.198587 11 1 0 -0.822833 1.278087 1.317438 12 6 0 -1.412463 0.000000 -0.277643 13 1 0 -1.804286 -0.000006 -1.279606 14 6 0 -0.977043 -1.206201 0.256771 15 1 0 -0.822835 -1.278071 1.317453 16 1 0 -1.300803 -2.125771 -0.198562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074241 1.801486 0.000000 4 C 1.389282 2.130168 2.127311 0.000000 5 H 2.121248 2.437424 3.056372 1.075851 0.000000 6 C 2.412402 3.378488 2.705633 1.389283 2.121248 7 H 2.705633 3.756717 2.556148 2.127311 3.056372 8 H 3.378488 4.251540 3.756716 2.130169 2.437424 9 C 3.146721 4.036583 3.448090 2.676770 3.199519 10 H 4.036582 5.000166 4.165076 3.479583 4.042956 11 H 3.448091 4.165080 4.023033 2.776909 2.921759 12 C 2.676769 3.479581 2.776908 2.878984 3.573864 13 H 3.199517 4.042953 2.921757 3.573864 4.423954 14 C 2.020434 2.457144 2.392249 2.676770 3.199519 15 H 2.392249 2.545640 3.106586 2.776909 2.921759 16 H 2.457146 2.631740 2.545642 3.479582 4.042956 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.075991 1.801485 0.000000 9 C 2.020434 2.392250 2.457144 0.000000 10 H 2.457146 2.545643 2.631741 1.075992 0.000000 11 H 2.392249 3.106587 2.545641 1.074240 1.801486 12 C 2.676769 2.776909 3.479580 1.389283 2.130169 13 H 3.199518 2.921758 4.042954 2.121248 2.437422 14 C 3.146721 3.448091 4.036583 2.412407 3.378492 15 H 3.448092 4.023034 4.165081 2.705640 3.756723 16 H 4.036582 4.165077 5.000166 3.378492 4.251542 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 3.056372 1.075851 0.000000 14 C 2.705639 1.389284 2.121248 0.000000 15 H 2.556158 2.127312 3.056372 1.074240 0.000000 16 H 3.756722 2.130170 2.437422 1.075991 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977044 -1.206201 0.256757 2 1 0 -1.300804 -2.125767 -0.198584 3 1 0 -0.822836 -1.278080 1.317439 4 6 0 -1.412463 0.000003 -0.277645 5 1 0 -1.804286 0.000010 -1.279608 6 6 0 -0.977040 1.206201 0.256771 7 1 0 -0.822833 1.278068 1.317454 8 1 0 -1.300798 2.125773 -0.198559 9 6 0 0.977044 1.206204 -0.256757 10 1 0 1.300805 2.125768 0.198587 11 1 0 0.822836 1.278085 -1.317438 12 6 0 1.412463 -0.000003 0.277643 13 1 0 1.804286 -0.000010 1.279606 14 6 0 0.977040 -1.206203 -0.256771 15 1 0 0.822832 -1.278073 -1.317453 16 1 0 1.300798 -2.125774 0.198562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905426 4.0337999 2.4716341 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 231.7587135610 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322475 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88001 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12132 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48853 1.61266 1.62740 1.67683 Alpha virt. eigenvalues -- 1.77720 1.95841 2.00061 2.28241 2.30809 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373132 0.387642 0.397081 0.438452 -0.042379 -0.112834 2 H 0.387642 0.471756 -0.024076 -0.044481 -0.002378 0.003385 3 H 0.397081 -0.024076 0.474392 -0.049727 0.002274 0.000555 4 C 0.438452 -0.044481 -0.049727 5.303748 0.407689 0.438452 5 H -0.042379 -0.002378 0.002274 0.407689 0.468738 -0.042379 6 C -0.112834 0.003385 0.000555 0.438452 -0.042379 5.373132 7 H 0.000555 -0.000042 0.001855 -0.049727 0.002274 0.397081 8 H 0.003385 -0.000062 -0.000042 -0.044481 -0.002378 0.387641 9 C -0.018446 0.000187 0.000461 -0.055810 0.000217 0.093316 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010549 11 H 0.000461 -0.000011 -0.000005 -0.006387 0.000398 -0.021004 12 C -0.055810 0.001084 -0.006387 -0.052669 0.000010 -0.055810 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093315 -0.010549 -0.021004 -0.055810 0.000217 -0.018446 15 H -0.021004 -0.000563 0.000959 -0.006387 0.000398 0.000461 16 H -0.010549 -0.000292 -0.000563 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003385 -0.018446 0.000187 0.000461 -0.055810 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001084 3 H 0.001855 -0.000042 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.049727 -0.044481 -0.055810 0.001084 -0.006387 -0.052669 5 H 0.002274 -0.002378 0.000217 -0.000016 0.000398 0.000010 6 C 0.397081 0.387641 0.093316 -0.010549 -0.021004 -0.055810 7 H 0.474392 -0.024076 -0.021004 -0.000563 0.000959 -0.006387 8 H -0.024076 0.471756 -0.010549 -0.000292 -0.000563 0.001084 9 C -0.021004 -0.010549 5.373131 0.387641 0.397081 0.438452 10 H -0.000563 -0.000292 0.387641 0.471756 -0.024076 -0.044481 11 H 0.000959 -0.000563 0.397081 -0.024076 0.474392 -0.049727 12 C -0.006387 0.001084 0.438452 -0.044481 -0.049727 5.303746 13 H 0.000398 -0.000016 -0.042380 -0.002378 0.002274 0.407689 14 C 0.000461 0.000187 -0.112833 0.003385 0.000555 0.438453 15 H -0.000005 -0.000011 0.000555 -0.000042 0.001855 -0.049727 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000042 -0.044481 13 14 15 16 1 C 0.000217 0.093315 -0.021004 -0.010549 2 H -0.000016 -0.010549 -0.000563 -0.000292 3 H 0.000398 -0.021004 0.000959 -0.000563 4 C 0.000010 -0.055810 -0.006387 0.001084 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000217 -0.018446 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042380 -0.112833 0.000555 0.003385 10 H -0.002378 0.003385 -0.000042 -0.000062 11 H 0.002274 0.000555 0.001855 -0.000042 12 C 0.407689 0.438453 -0.049727 -0.044481 13 H 0.468739 -0.042380 0.002274 -0.002378 14 C -0.042380 5.373132 0.397081 0.387641 15 H 0.002274 0.397081 0.474392 -0.024076 16 H -0.002378 0.387641 -0.024076 0.471756 Mulliken charges: 1 1 C -0.433404 2 H 0.218417 3 H 0.223841 4 C -0.225037 5 H 0.207328 6 C -0.433404 7 H 0.223841 8 H 0.218418 9 C -0.433404 10 H 0.218418 11 H 0.223841 12 C -0.225036 13 H 0.207328 14 C -0.433404 15 H 0.223841 16 H 0.218418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 4 C -0.017709 6 C 0.008855 9 C 0.008854 12 C -0.017708 14 C 0.008854 Electronic spatial extent (au): = 569.8900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6416 ZZ= -36.8766 XY= 0.0000 XZ= 2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0878 XY= 0.0000 XZ= 2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6395 YYYY= -308.2298 ZZZZ= -86.4963 XXXY= 0.0000 XXXZ= 13.2376 YYYX= -0.0001 YYYZ= -0.0006 ZZZX= 2.6548 ZZZY= -0.0007 XXYY= -111.4813 XXZZ= -73.4625 YYZZ= -68.8264 XXYZ= -0.0002 YYXZ= 4.0260 ZZXY= 0.0000 N-N= 2.317587135610D+02 E-N=-1.001858129027D+03 KE= 2.312265904292D+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 -0.000000001 0.000018208 -0.000000103 2 1 -0.000000050 0.000000032 -0.000000068 3 1 0.000000079 0.000000058 0.000000134 4 6 -0.000000203 0.000000943 -0.000000579 5 1 0.000000143 -0.000000069 0.000000302 6 6 -0.000000039 -0.000019429 -0.000000024 7 1 0.000000038 -0.000000072 0.000000149 8 1 0.000000092 0.000000332 0.000000182 9 6 -0.000000072 -0.000020385 -0.000000859 10 1 0.000000072 0.000000042 0.000000082 11 1 -0.000000019 0.000000066 0.000000486 12 6 0.000000534 -0.000000577 0.000001059 13 1 -0.000000193 0.000000059 -0.000000332 14 6 -0.000000366 0.000020727 -0.000000683 15 1 -0.000000023 0.000000092 0.000000318 16 1 0.000000008 -0.000000028 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020727 RMS 0.000005700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013443 RMS 0.000002383 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00044949 RMS(Int)= 0.00032338 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00032338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977001 -1.205378 -0.256688 2 1 0 1.300812 -2.125016 0.198473 3 1 0 0.822693 -1.277033 -1.317370 4 6 0 1.412511 0.000000 0.277701 5 1 0 1.804536 0.000006 1.279584 6 6 0 0.977003 1.205374 -0.256702 7 1 0 0.822696 1.277017 -1.317385 8 1 0 1.300816 2.125016 0.198448 9 6 0 -0.977090 1.206161 0.256789 10 1 0 -1.300757 2.125663 -0.198748 11 1 0 -0.822937 1.278269 1.317462 12 6 0 -1.412421 0.000000 -0.277548 13 1 0 -1.804073 -0.000006 -1.279578 14 6 0 -0.977092 -1.206156 0.256803 15 1 0 -0.822939 -1.278253 1.317477 16 1 0 -1.300760 -2.125663 -0.198723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074241 1.801514 0.000000 4 C 1.388588 2.129424 2.126722 0.000000 5 H 2.120824 2.436854 3.055980 1.075851 0.000000 6 C 2.410752 3.376912 2.703918 1.388589 2.120825 7 H 2.703918 3.755029 2.554049 2.126723 3.055980 8 H 3.376911 4.250032 3.755029 2.129425 2.436854 9 C 3.146054 4.035961 3.447238 2.676837 3.199745 10 H 4.035762 4.999422 4.163976 3.479550 4.043109 11 H 3.447641 4.164709 4.022438 2.777103 2.922158 12 C 2.676324 3.479069 2.776288 2.878982 3.574000 13 H 3.199000 4.042352 2.920980 3.573727 4.423954 14 C 2.020435 2.456940 2.392127 2.676836 3.199745 15 H 2.392298 2.545485 3.106530 2.777103 2.922158 16 H 2.457332 2.631718 2.545702 3.479549 4.043108 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.075991 1.801514 0.000000 9 C 2.020435 2.392128 2.456940 0.000000 10 H 2.457332 2.545703 2.631719 1.075992 0.000000 11 H 2.392298 3.106530 2.545486 1.074240 1.801466 12 C 2.676324 2.776289 3.479069 1.389191 2.130052 13 H 3.199000 2.920981 4.042352 2.121123 2.437209 14 C 3.146054 3.447238 4.035961 2.412317 3.378358 15 H 3.447642 4.022440 4.164709 2.705760 3.756846 16 H 4.035762 4.163976 4.999421 3.378358 4.251326 11 12 13 14 15 11 H 0.000000 12 C 2.127328 0.000000 13 H 3.056343 1.075851 0.000000 14 C 2.705759 1.389192 2.121122 0.000000 15 H 2.556523 2.127329 3.056344 1.074240 0.000000 16 H 3.756845 2.130053 2.437209 1.075991 1.801466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977014 -1.205376 0.256726 2 1 0 -1.300826 -2.125013 -0.198434 3 1 0 -0.822705 -1.277031 1.317409 4 6 0 -1.412520 0.000003 -0.277662 5 1 0 -1.804546 0.000010 -1.279546 6 6 0 -0.977010 1.205376 0.256740 7 1 0 -0.822703 1.277018 1.317424 8 1 0 -1.300821 2.125019 -0.198409 9 6 0 0.977083 1.206159 -0.256750 10 1 0 1.300752 2.125660 0.198786 11 1 0 0.822930 1.278268 -1.317424 12 6 0 1.412411 -0.000003 0.277587 13 1 0 1.804063 -0.000010 1.279617 14 6 0 0.977080 -1.206158 -0.256764 15 1 0 0.822927 -1.278255 -1.317439 16 1 0 1.300746 -2.125666 0.198761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931816 4.0338176 2.4723803 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 231.7925736577 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321333 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066029 -0.000697096 -0.000176554 2 1 -0.000017603 -0.000042397 -0.000037676 3 1 -0.000003811 -0.000018000 0.000001151 4 6 0.000184621 0.000000948 0.000399499 5 1 -0.000000805 -0.000000069 0.000000833 6 6 -0.000066065 0.000695868 -0.000176480 7 1 -0.000003851 0.000017987 0.000001165 8 1 -0.000017461 0.000042761 -0.000037426 9 6 0.000007260 0.000030768 0.000026234 10 1 0.000013453 0.000004060 -0.000001754 11 1 0.000003153 -0.000012999 0.000001956 12 6 -0.000051091 -0.000000579 -0.000024669 13 1 -0.000005274 0.000000060 -0.000002581 14 6 0.000006965 -0.000030426 0.000026412 15 1 0.000003149 0.000013157 0.000001787 16 1 0.000013389 -0.000004044 -0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697096 RMS 0.000161376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469572 RMS 0.000073062 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00044949 RMS(Int)= 0.00032338 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00032338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977090 -1.206158 -0.256789 2 1 0 1.300756 -2.125662 0.198745 3 1 0 0.822937 -1.278264 -1.317463 4 6 0 1.412421 0.000000 0.277550 5 1 0 1.804073 0.000006 1.279580 6 6 0 0.977092 1.206154 -0.256803 7 1 0 0.822940 1.278248 -1.317478 8 1 0 1.300760 2.125662 0.198720 9 6 0 -0.977001 1.205381 0.256688 10 1 0 -1.300813 2.125017 -0.198476 11 1 0 -0.822693 1.277038 1.317369 12 6 0 -1.412511 0.000000 -0.277699 13 1 0 -1.804536 -0.000006 -1.279582 14 6 0 -0.977003 -1.205376 0.256702 15 1 0 -0.822695 -1.277022 1.317384 16 1 0 -1.300816 -2.125017 -0.198451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074241 1.801466 0.000000 4 C 1.389189 2.130051 2.127327 0.000000 5 H 2.121122 2.437211 3.056344 1.075851 0.000000 6 C 2.412312 3.378354 2.705753 1.389191 2.121123 7 H 2.705753 3.756840 2.556513 2.127328 3.056344 8 H 3.378354 4.251324 3.756839 2.130052 2.437211 9 C 3.146054 4.035763 3.447640 2.676325 3.199001 10 H 4.035960 4.999422 4.164705 3.479071 4.042355 11 H 3.447239 4.163979 4.022438 2.776289 2.920982 12 C 2.676835 3.479548 2.777102 2.878982 3.573727 13 H 3.199743 4.043106 2.922156 3.574000 4.423954 14 C 2.020435 2.457330 2.392299 2.676325 3.199001 15 H 2.392127 2.545700 3.106530 2.776289 2.920982 16 H 2.456942 2.631718 2.545487 3.479070 4.042355 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.075991 1.801466 0.000000 9 C 2.020435 2.392299 2.457331 0.000000 10 H 2.456942 2.545488 2.631719 1.075992 0.000000 11 H 2.392127 3.106530 2.545701 1.074240 1.801514 12 C 2.676835 2.777103 3.479547 1.388589 2.129425 13 H 3.199743 2.922157 4.043106 2.120825 2.436853 14 C 3.146054 3.447641 4.035763 2.410757 3.376915 15 H 3.447239 4.022440 4.163980 2.703925 3.755036 16 H 4.035960 4.164706 4.999421 3.376915 4.250034 11 12 13 14 15 11 H 0.000000 12 C 2.126723 0.000000 13 H 3.055980 1.075851 0.000000 14 C 2.703924 1.388590 2.120824 0.000000 15 H 2.554059 2.126724 3.055980 1.074240 0.000000 16 H 3.755035 2.129425 2.436853 1.075991 1.801514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977083 -1.206156 0.256751 2 1 0 -1.300751 -2.125659 -0.198783 3 1 0 -0.822930 -1.278263 1.317425 4 6 0 -1.412411 0.000003 -0.277588 5 1 0 -1.804063 0.000010 -1.279618 6 6 0 -0.977080 1.206156 0.256765 7 1 0 -0.822928 1.278250 1.317440 8 1 0 -1.300746 2.125665 -0.198758 9 6 0 0.977014 1.205379 -0.256726 10 1 0 1.300827 2.125014 0.198438 11 1 0 0.822705 1.277036 -1.317407 12 6 0 1.412520 -0.000003 0.277660 13 1 0 1.804546 -0.000010 1.279544 14 6 0 0.977010 -1.205378 -0.256740 15 1 0 0.822702 -1.277024 -1.317422 16 1 0 1.300821 -2.125020 0.198413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931816 4.0338176 2.4723803 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 231.7925735881 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321338 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007322 -0.000032944 -0.000027198 2 1 -0.000013432 -0.000003985 0.000001765 3 1 -0.000003096 0.000013122 -0.000001333 4 6 0.000051411 0.000000943 0.000025156 5 1 0.000005223 -0.000000069 0.000002545 6 6 -0.000007361 0.000031721 -0.000027119 7 1 -0.000003136 -0.000013135 -0.000001319 8 1 -0.000013290 0.000004350 0.000002016 9 6 0.000065962 0.000694914 0.000175587 10 1 0.000017624 0.000042473 0.000037687 11 1 0.000003868 0.000018123 -0.000000528 12 6 -0.000184297 -0.000000582 -0.000399007 13 1 0.000000755 0.000000060 -0.000000870 14 6 0.000065666 -0.000694569 0.000175771 15 1 0.000003865 -0.000017964 -0.000000696 16 1 0.000017560 -0.000042456 0.000037543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694914 RMS 0.000161011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468539 RMS 0.000072925 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01511 0.02294 0.02342 0.03306 Eigenvalues --- 0.04454 0.04537 0.05932 0.05979 0.06169 Eigenvalues --- 0.06636 0.06761 0.06914 0.06947 0.07228 Eigenvalues --- 0.07882 0.07983 0.08007 0.08458 0.08763 Eigenvalues --- 0.09236 0.10261 0.10531 0.13132 0.13199 Eigenvalues --- 0.14736 0.15080 0.16955 0.26280 0.36161 Eigenvalues --- 0.36483 0.36483 0.36498 0.36500 0.36505 Eigenvalues --- 0.36623 0.36699 0.36699 0.36699 0.36700 Eigenvalues --- 0.44693 0.47444 Eigenvectors required to have negative eigenvalues: D11 D26 D12 D25 D8 1 0.23145 0.23145 0.22385 0.22385 0.22384 D29 D9 D28 D10 D27 1 0.22384 0.21624 0.21624 0.21153 0.21153 RFO step: Lambda0=7.869340132D-03 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10796159 RMS(Int)= 0.00498500 Iteration 2 RMS(Cart)= 0.00583797 RMS(Int)= 0.00146866 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00146864 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62536 -0.00001 0.00000 -0.00484 -0.00406 2.62131 R4 4.55878 -0.00001 0.00000 -0.00012 -0.00108 4.55770 R5 3.81807 0.00000 0.00000 -0.02943 -0.02956 3.78851 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62536 -0.00001 0.00000 0.00478 0.00567 2.63103 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 3.81807 0.00000 0.00000 0.02944 0.02958 3.84764 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.62537 -0.00001 0.00000 0.00479 0.00567 2.63104 R14 4.55879 -0.00001 0.00000 -0.00013 -0.00109 4.55770 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62537 -0.00001 0.00000 -0.00485 -0.00406 2.62130 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98652 0.00000 0.00000 0.00354 0.00302 1.98954 A2 2.07706 0.00000 0.00000 0.02065 0.02148 2.09854 A3 1.75529 0.00000 0.00000 -0.00386 -0.00094 1.75436 A4 2.07475 0.00000 0.00000 -0.01267 -0.01227 2.06248 A5 1.68316 0.00000 0.00000 0.01353 0.01431 1.69747 A6 1.77762 0.00000 0.00000 -0.02946 -0.03463 1.74299 A7 2.06280 0.00000 0.00000 -0.00389 -0.00315 2.05965 A8 2.10320 0.00000 0.00000 -0.00005 -0.00190 2.10130 A9 2.06280 0.00000 0.00000 0.00394 0.00460 2.06740 A10 2.07475 0.00000 0.00000 0.01268 0.01334 2.08809 A11 2.07706 0.00000 0.00000 -0.02063 -0.01996 2.05710 A12 1.77762 0.00000 0.00000 0.02946 0.02427 1.80189 A13 1.98652 0.00000 0.00000 -0.00355 -0.00405 1.98247 A14 1.68316 0.00000 0.00000 -0.01354 -0.01248 1.67067 A15 1.75530 0.00000 0.00000 0.00384 0.00651 1.76181 A16 1.75530 0.00000 0.00000 0.00384 0.00650 1.76180 A17 1.68316 0.00000 0.00000 -0.01354 -0.01243 1.67072 A18 1.77762 0.00000 0.00000 0.02946 0.02421 1.80183 A19 1.98652 0.00000 0.00000 -0.00355 -0.00406 1.98246 A20 2.07706 0.00000 0.00000 -0.02062 -0.01994 2.05712 A21 2.07475 0.00000 0.00000 0.01266 0.01333 2.08807 A22 2.06280 0.00000 0.00000 0.00395 0.00459 2.06739 A23 2.10321 0.00000 0.00000 -0.00006 -0.00191 2.10130 A24 2.06280 0.00000 0.00000 -0.00389 -0.00314 2.05966 A25 1.77762 0.00000 0.00000 -0.02946 -0.03457 1.74305 A26 1.68316 0.00000 0.00000 0.01353 0.01426 1.69741 A27 1.75530 0.00000 0.00000 -0.00387 -0.00093 1.75437 A28 2.07475 0.00000 0.00000 -0.01265 -0.01226 2.06249 A29 2.07706 0.00000 0.00000 0.02064 0.02146 2.09852 A30 1.98652 0.00000 0.00000 0.00354 0.00302 1.98954 D1 -0.31555 0.00000 0.00000 -0.05672 -0.05610 -0.37165 D2 -3.10267 0.00000 0.00000 -0.05751 -0.05560 3.12492 D3 -2.87102 0.00000 0.00000 -0.07896 -0.07998 -2.95100 D4 0.62505 0.00000 0.00000 -0.07975 -0.07947 0.54558 D5 1.59227 0.00000 0.00000 -0.07230 -0.07180 1.52047 D6 -1.19485 0.00000 0.00000 -0.07308 -0.07129 -1.26614 D7 3.10446 0.00000 0.00000 0.17151 0.17102 -3.00771 D8 0.98656 0.00000 0.00000 0.18825 0.18848 1.17504 D9 -1.03370 0.00000 0.00000 0.18187 0.18175 -0.85195 D10 -1.15846 0.00000 0.00000 0.17790 0.17776 -0.98071 D11 3.00683 0.00000 0.00000 0.19464 0.19521 -3.08114 D12 0.98656 0.00000 0.00000 0.18826 0.18849 1.17505 D13 0.95943 0.00000 0.00000 0.16113 0.16029 1.11972 D14 -1.15846 0.00000 0.00000 0.17788 0.17775 -0.98072 D15 3.10446 0.00000 0.00000 0.17150 0.17102 -3.00771 D16 -0.62505 0.00000 0.00000 -0.07971 -0.07991 -0.70496 D17 3.10267 0.00000 0.00000 -0.05749 -0.05933 3.04334 D18 1.19485 0.00000 0.00000 -0.07305 -0.07455 1.12030 D19 2.87102 0.00000 0.00000 -0.07895 -0.07786 2.79316 D20 0.31555 0.00000 0.00000 -0.05672 -0.05728 0.25827 D21 -1.59227 0.00000 0.00000 -0.07228 -0.07250 -1.66477 D22 -3.10446 0.00000 0.00000 0.17137 0.17156 -2.93290 D23 1.15846 0.00000 0.00000 0.17777 0.17767 1.33613 D24 -0.95943 0.00000 0.00000 0.16102 0.16127 -0.79817 D25 -0.98656 0.00000 0.00000 0.18814 0.18797 -0.79859 D26 -3.00683 0.00000 0.00000 0.19455 0.19407 -2.81275 D27 1.15846 0.00000 0.00000 0.17779 0.17767 1.33614 D28 1.03370 0.00000 0.00000 0.18173 0.18185 1.21556 D29 -0.98656 0.00000 0.00000 0.18814 0.18796 -0.79860 D30 -3.10446 0.00000 0.00000 0.17138 0.17156 -2.93290 D31 -1.59227 0.00000 0.00000 -0.07235 -0.07253 -1.66480 D32 1.19485 0.00000 0.00000 -0.07312 -0.07458 1.12027 D33 0.31555 0.00000 0.00000 -0.05680 -0.05735 0.25820 D34 3.10267 0.00000 0.00000 -0.05757 -0.05940 3.04327 D35 2.87102 0.00000 0.00000 -0.07903 -0.07791 2.79310 D36 -0.62505 0.00000 0.00000 -0.07979 -0.07996 -0.70501 D37 -1.19485 0.00000 0.00000 -0.07316 -0.07132 -1.26617 D38 0.62505 0.00000 0.00000 -0.07983 -0.07953 0.54552 D39 -3.10267 0.00000 0.00000 -0.05759 -0.05567 3.12485 D40 1.59227 0.00000 0.00000 -0.07237 -0.07183 1.52044 D41 -2.87102 0.00000 0.00000 -0.07904 -0.08003 -2.95105 D42 -0.31555 0.00000 0.00000 -0.05680 -0.05618 -0.37173 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.340851 0.001800 NO RMS Displacement 0.108008 0.001200 NO Predicted change in Energy= 2.796294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946562 -1.196537 -0.329927 2 1 0 1.275887 -2.159913 0.018226 3 1 0 0.724129 -1.164340 -1.380393 4 6 0 1.409895 -0.038557 0.277156 5 1 0 1.800189 -0.113635 1.276902 6 6 0 1.001368 1.210216 -0.183412 7 1 0 0.916759 1.385166 -1.239928 8 1 0 1.311003 2.077455 0.373170 9 6 0 -1.001402 1.210252 0.183407 10 1 0 -1.310997 2.077490 -0.373196 11 1 0 -0.916841 1.385211 1.239926 12 6 0 -1.409897 -0.038535 -0.277156 13 1 0 -1.800196 -0.113618 -1.276899 14 6 0 -0.946528 -1.196497 0.329929 15 1 0 -0.724038 -1.164287 1.380383 16 1 0 -1.275893 -2.159871 -0.018191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074241 1.803258 0.000000 4 C 1.387135 2.141297 2.117813 0.000000 5 H 2.117370 2.458945 3.053376 1.075852 0.000000 6 C 2.411831 3.387298 2.673601 1.392283 2.126784 7 H 2.737550 3.778824 2.560628 2.138157 3.059622 8 H 3.368410 4.252353 3.732109 2.120496 2.420105 9 C 3.138584 4.070792 3.325901 2.717106 3.285927 10 H 3.977147 4.980037 3.957986 3.507687 4.147690 11 H 3.549948 4.343790 4.007377 2.892705 3.103249 12 C 2.626148 3.435249 2.653044 2.873759 3.567266 13 H 3.100670 3.914967 2.736229 3.567269 4.414144 14 C 2.004795 2.442225 2.391094 2.626088 3.100613 15 H 2.391046 2.616571 3.117543 2.652931 2.736110 16 H 2.442233 2.552040 2.616633 3.435209 3.914924 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.075992 1.799105 0.000000 9 C 2.036086 2.394957 2.476947 0.000000 10 H 2.476937 2.488661 2.726160 1.075992 0.000000 11 H 2.395004 3.084115 2.488726 1.074241 1.799104 12 C 2.717051 2.892608 3.507654 1.392284 2.120511 13 H 3.285881 3.103154 4.147661 2.126781 2.420114 14 C 3.138485 3.549827 3.977069 2.411829 3.368414 15 H 3.325770 4.007238 3.957873 2.673596 3.732115 16 H 4.070714 4.343691 4.979973 3.387288 4.252352 11 12 13 14 15 11 H 0.000000 12 C 2.138152 0.000000 13 H 3.059610 1.075852 0.000000 14 C 2.737552 1.387133 2.117373 0.000000 15 H 2.560633 2.117818 3.053386 1.074241 0.000000 16 H 3.778808 2.141282 2.458941 1.075992 1.803259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946539 -1.190694 0.331597 2 1 0 -1.276932 -2.153915 -0.015974 3 1 0 -0.722236 -1.158603 1.381669 4 6 0 -1.410398 -0.032496 -0.274667 5 1 0 -1.802492 -0.107389 -1.273721 6 6 0 -1.000471 1.216085 0.185180 7 1 0 -0.913914 1.390993 1.241545 8 1 0 -1.310680 2.083469 -0.370854 9 6 0 1.001648 1.215178 -0.185176 10 1 0 1.312634 2.082270 0.370881 11 1 0 0.915304 1.390178 -1.241543 12 6 0 1.410369 -0.033801 0.274665 13 1 0 1.802397 -0.109069 1.273717 14 6 0 0.945383 -1.191544 -0.331600 15 1 0 0.721053 -1.159229 -1.381660 16 1 0 1.274909 -2.155074 0.015937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931570 4.0405679 2.4823109 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 231.9141741842 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000008 -0.000973 0.000232 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.617350450 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001741380 -0.001706279 -0.000321133 2 1 0.000552909 0.000882952 0.000985787 3 1 0.001410096 -0.001613931 -0.000277982 4 6 0.001059665 0.004971109 -0.000793591 5 1 0.000009610 0.000440404 -0.000058815 6 6 0.002343394 -0.002203646 0.001702050 7 1 -0.001353073 -0.001738238 -0.000061900 8 1 -0.000221949 0.000974051 -0.000814025 9 6 -0.002338373 -0.002209169 -0.001700719 10 1 0.000219738 0.000972574 0.000813645 11 1 0.001357000 -0.001737641 0.000061845 12 6 -0.001059197 0.004974606 0.000792254 13 1 -0.000009486 0.000438649 0.000058924 14 6 0.001736306 -0.001713570 0.000320494 15 1 -0.001414427 -0.001613429 0.000278459 16 1 -0.000550834 0.000881558 -0.000985292 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974606 RMS 0.001570816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567150 RMS 0.000819352 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00526 0.01518 0.02295 0.02343 0.03309 Eigenvalues --- 0.04456 0.04529 0.05938 0.05988 0.06154 Eigenvalues --- 0.06581 0.06772 0.06821 0.07044 0.07289 Eigenvalues --- 0.07731 0.07999 0.08080 0.08473 0.08778 Eigenvalues --- 0.09188 0.10239 0.10584 0.13133 0.13197 Eigenvalues --- 0.14731 0.15074 0.16969 0.26313 0.36173 Eigenvalues --- 0.36483 0.36483 0.36498 0.36500 0.36505 Eigenvalues --- 0.36627 0.36699 0.36699 0.36699 0.36700 Eigenvalues --- 0.44680 0.47435 Eigenvectors required to have negative eigenvalues: D26 D29 D25 D28 D11 1 0.24316 0.23729 0.23728 0.23141 0.22254 D23 D27 D22 D30 D12 1 0.22214 0.22211 0.21626 0.21624 0.21405 RFO step: Lambda0=7.763583991D-03 Lambda=-2.66366177D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14350028 RMS(Int)= 0.07652811 Iteration 2 RMS(Cart)= 0.08492110 RMS(Int)= 0.00704550 Iteration 3 RMS(Cart)= 0.00361800 RMS(Int)= 0.00622043 Iteration 4 RMS(Cart)= 0.00000678 RMS(Int)= 0.00622043 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00622043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00030 0.00000 -0.00278 -0.00278 2.03055 R2 2.03002 -0.00007 0.00000 -0.00061 -0.00061 2.02942 R3 2.62131 0.00237 0.00000 0.00941 0.01419 2.63550 R4 4.55770 -0.00023 0.00000 0.01080 0.00689 4.56459 R5 3.78851 0.00115 0.00000 -0.02713 -0.02879 3.75972 R6 2.03306 -0.00008 0.00000 -0.00075 -0.00075 2.03231 R7 2.63103 -0.00257 0.00000 -0.00334 -0.00046 2.63057 R8 2.03002 -0.00012 0.00000 -0.00101 -0.00101 2.02901 R9 2.03333 0.00030 0.00000 0.00238 0.00238 2.03571 R10 3.84764 0.00077 0.00000 0.09854 0.09894 3.94658 R11 2.03333 0.00030 0.00000 0.00237 0.00237 2.03571 R12 2.03002 -0.00012 0.00000 -0.00100 -0.00100 2.02902 R13 2.63104 -0.00257 0.00000 -0.00350 -0.00062 2.63042 R14 4.55770 -0.00023 0.00000 0.01007 0.00617 4.56387 R15 2.03306 -0.00008 0.00000 -0.00075 -0.00075 2.03231 R16 2.62130 0.00237 0.00000 0.00922 0.01400 2.63530 R17 2.03002 -0.00007 0.00000 -0.00061 -0.00061 2.02941 R18 2.03333 -0.00030 0.00000 -0.00278 -0.00278 2.03056 A1 1.98954 -0.00017 0.00000 -0.00319 -0.00592 1.98362 A2 2.09854 0.00007 0.00000 0.04233 0.04606 2.14460 A3 1.75436 0.00036 0.00000 0.01914 0.03190 1.78626 A4 2.06248 -0.00045 0.00000 -0.04315 -0.04069 2.02178 A5 1.69747 0.00050 0.00000 0.05043 0.04926 1.74673 A6 1.74299 0.00015 0.00000 -0.05988 -0.07745 1.66554 A7 2.05965 0.00059 0.00000 -0.00362 0.00024 2.05989 A8 2.10130 -0.00005 0.00000 0.00424 -0.00383 2.09747 A9 2.06740 -0.00063 0.00000 -0.01395 -0.01270 2.05470 A10 2.08809 0.00026 0.00000 0.03939 0.04281 2.13090 A11 2.05710 -0.00017 0.00000 -0.04926 -0.04540 2.01170 A12 1.80189 0.00046 0.00000 0.05985 0.03575 1.83764 A13 1.98247 0.00029 0.00000 0.00341 0.00122 1.98369 A14 1.67067 -0.00099 0.00000 -0.05494 -0.04690 1.62377 A15 1.76181 -0.00014 0.00000 0.00516 0.01464 1.77644 A16 1.76180 -0.00015 0.00000 0.00508 0.01457 1.77637 A17 1.67072 -0.00099 0.00000 -0.05491 -0.04690 1.62382 A18 1.80183 0.00046 0.00000 0.06002 0.03594 1.83777 A19 1.98246 0.00029 0.00000 0.00340 0.00121 1.98368 A20 2.05712 -0.00017 0.00000 -0.04934 -0.04548 2.01165 A21 2.08807 0.00026 0.00000 0.03940 0.04282 2.13090 A22 2.06739 -0.00063 0.00000 -0.01376 -0.01250 2.05489 A23 2.10130 -0.00005 0.00000 0.00392 -0.00415 2.09715 A24 2.05966 0.00059 0.00000 -0.00344 0.00041 2.06007 A25 1.74305 0.00014 0.00000 -0.05980 -0.07739 1.66566 A26 1.69741 0.00050 0.00000 0.05047 0.04932 1.74673 A27 1.75437 0.00036 0.00000 0.01910 0.03185 1.78622 A28 2.06249 -0.00045 0.00000 -0.04317 -0.04071 2.02178 A29 2.09852 0.00008 0.00000 0.04232 0.04606 2.14458 A30 1.98954 -0.00017 0.00000 -0.00320 -0.00593 1.98361 D1 -0.37165 -0.00027 0.00000 -0.13872 -0.13604 -0.50769 D2 3.12492 0.00014 0.00000 -0.09429 -0.08603 3.03889 D3 -2.95100 0.00083 0.00000 -0.12938 -0.13181 -3.08280 D4 0.54558 0.00124 0.00000 -0.08494 -0.08180 0.46378 D5 1.52047 0.00029 0.00000 -0.13970 -0.13466 1.38581 D6 -1.26614 0.00070 0.00000 -0.09527 -0.08465 -1.35079 D7 -3.00771 -0.00119 0.00000 0.32439 0.32184 -2.68587 D8 1.17504 -0.00090 0.00000 0.37049 0.37168 1.54672 D9 -0.85195 -0.00094 0.00000 0.35580 0.35436 -0.49759 D10 -0.98071 -0.00115 0.00000 0.33911 0.33917 -0.64153 D11 -3.08114 -0.00085 0.00000 0.38521 0.38902 -2.69212 D12 1.17505 -0.00090 0.00000 0.37051 0.37170 1.54675 D13 1.11972 -0.00144 0.00000 0.29299 0.28932 1.40904 D14 -0.98072 -0.00114 0.00000 0.33910 0.33916 -0.64155 D15 -3.00771 -0.00119 0.00000 0.32440 0.32184 -2.68587 D16 -0.70496 0.00062 0.00000 -0.18970 -0.18874 -0.89369 D17 3.04334 -0.00014 0.00000 -0.17896 -0.18541 2.85793 D18 1.12030 -0.00019 0.00000 -0.20220 -0.20473 0.91557 D19 2.79316 0.00078 0.00000 -0.14716 -0.14145 2.65171 D20 0.25827 0.00002 0.00000 -0.13642 -0.13812 0.12015 D21 -1.66477 -0.00002 0.00000 -0.15966 -0.15745 -1.82221 D22 -2.93290 -0.00103 0.00000 0.38642 0.38717 -2.54573 D23 1.33613 -0.00105 0.00000 0.39623 0.39540 1.73153 D24 -0.79817 -0.00110 0.00000 0.35712 0.35717 -0.44100 D25 -0.79859 -0.00098 0.00000 0.42546 0.42534 -0.37325 D26 -2.81275 -0.00099 0.00000 0.43527 0.43358 -2.37917 D27 1.33614 -0.00105 0.00000 0.39616 0.39534 1.73148 D28 1.21556 -0.00096 0.00000 0.41567 0.41713 1.63268 D29 -0.79860 -0.00098 0.00000 0.42548 0.42536 -0.37324 D30 -2.93290 -0.00103 0.00000 0.38637 0.38713 -2.54577 D31 -1.66480 -0.00002 0.00000 -0.15951 -0.15732 -1.82212 D32 1.12027 -0.00019 0.00000 -0.20187 -0.20443 0.91584 D33 0.25820 0.00003 0.00000 -0.13629 -0.13800 0.12020 D34 3.04327 -0.00014 0.00000 -0.17864 -0.18510 2.85817 D35 2.79310 0.00078 0.00000 -0.14716 -0.14146 2.65164 D36 -0.70501 0.00062 0.00000 -0.18951 -0.18856 -0.89358 D37 -1.26617 0.00070 0.00000 -0.09559 -0.08499 -1.35116 D38 0.54552 0.00124 0.00000 -0.08518 -0.08205 0.46347 D39 3.12485 0.00014 0.00000 -0.09462 -0.08636 3.03849 D40 1.52044 0.00029 0.00000 -0.13983 -0.13481 1.38563 D41 -2.95105 0.00083 0.00000 -0.12942 -0.13187 -3.08292 D42 -0.37173 -0.00027 0.00000 -0.13886 -0.13618 -0.50790 Item Value Threshold Converged? Maximum Force 0.002567 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.703598 0.001800 NO RMS Displacement 0.220110 0.001200 NO Predicted change in Energy= 1.581313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875473 -1.168940 -0.472404 2 1 0 1.200335 -2.186296 -0.353877 3 1 0 0.551430 -0.933431 -1.468816 4 6 0 1.418652 -0.111013 0.256143 5 1 0 1.805146 -0.319428 1.237869 6 6 0 1.043859 1.199252 -0.027602 7 1 0 1.074339 1.598236 -1.023961 8 1 0 1.284029 1.921462 0.734764 9 6 0 -1.043853 1.199098 0.027634 10 1 0 -1.284047 1.921406 -0.734628 11 1 0 -1.074444 1.597926 1.024054 12 6 0 -1.418615 -0.111037 -0.256344 13 1 0 -1.805081 -0.319476 -1.238076 14 6 0 -0.875451 -1.168712 0.472379 15 1 0 -0.551388 -0.932967 1.468726 16 1 0 -1.200384 -2.186080 0.354137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074522 0.000000 3 H 1.073920 1.798287 0.000000 4 C 1.394644 2.174071 2.098554 0.000000 5 H 2.123911 2.526786 3.045480 1.075454 0.000000 6 C 2.415478 3.404831 2.620672 1.392040 2.118339 7 H 2.828608 3.845461 2.623103 2.163042 3.054077 8 H 3.342866 4.250390 3.680065 2.092404 2.355050 9 C 3.088924 4.079561 3.054827 2.798667 3.447809 10 H 3.779222 4.815635 3.472478 3.523767 4.295951 11 H 3.700960 4.625327 3.907126 3.118603 3.466122 12 C 2.535484 3.342919 2.455096 2.883180 3.559317 13 H 2.914311 3.646827 2.446083 3.559297 4.377676 14 C 1.989560 2.455008 2.420658 2.535427 2.914251 15 H 2.420661 2.821568 3.137732 2.454999 2.446013 16 H 2.454980 2.502946 2.821549 3.342882 3.646723 6 7 8 9 10 6 C 0.000000 7 H 1.073708 0.000000 8 H 1.077251 1.800433 0.000000 9 C 2.088443 2.398313 2.537888 0.000000 10 H 2.537821 2.397945 2.958737 1.077249 0.000000 11 H 2.398359 2.968440 2.398074 1.073709 1.800426 12 C 2.798742 3.118601 3.523865 1.391956 2.092293 13 H 3.447933 3.466197 4.296102 2.118385 2.355099 14 C 3.088848 3.700908 3.779070 2.415094 3.342551 15 H 3.054532 3.906848 3.472062 2.620108 3.679538 16 H 4.079562 4.625427 4.815505 3.404488 4.250159 11 12 13 14 15 11 H 0.000000 12 C 2.162967 0.000000 13 H 3.054094 1.075454 0.000000 14 C 2.828114 1.394540 2.123928 0.000000 15 H 2.622354 2.098456 3.045471 1.073918 0.000000 16 H 3.844913 2.173963 2.526858 1.074524 1.798277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868130 -1.151358 0.485835 2 1 0 -1.194862 -2.168686 0.372311 3 1 0 -0.528683 -0.915913 1.477120 4 6 0 -1.422447 -0.093363 -0.234173 5 1 0 -1.824110 -0.301710 -1.209806 6 6 0 -1.043212 1.216864 0.043786 7 1 0 -1.058234 1.615809 1.040514 8 1 0 -1.295104 1.939122 -0.714741 9 6 0 1.043395 1.216562 -0.043765 10 1 0 1.295413 1.938823 0.714715 11 1 0 1.058584 1.615429 -1.040523 12 6 0 1.422413 -0.093611 0.234325 13 1 0 1.824017 -0.302117 1.209948 14 6 0 0.867956 -1.151217 -0.485943 15 1 0 0.528524 -0.915408 -1.477144 16 1 0 1.194608 -2.168614 -0.372786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6118476 3.9975342 2.5228179 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 232.0693499399 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000021 -0.008630 -0.000199 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724689. 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) = -231.601804440 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003429908 0.000285466 0.003735869 2 1 0.002292827 0.000941824 0.004346289 3 1 0.001009047 -0.004229582 -0.001261793 4 6 0.000450360 0.009986089 -0.001416364 5 1 0.000262662 -0.001006676 -0.000180062 6 6 0.009384442 -0.005014430 0.004996577 7 1 -0.004036747 -0.004626962 -0.001598958 8 1 0.000828575 0.003665221 -0.003662847 9 6 -0.009394362 -0.004906006 -0.005032003 10 1 -0.000823966 0.003677985 0.003665695 11 1 0.004040585 -0.004629240 0.001597707 12 6 -0.000468678 0.009993494 0.001415530 13 1 -0.000258916 -0.001002896 0.000185101 14 6 0.003437588 0.000161187 -0.003710637 15 1 -0.001011086 -0.004229417 0.001264152 16 1 -0.002282424 0.000933943 -0.004344258 ------------------------------------------------------------------- Cartesian Forces: Max 0.009993494 RMS 0.003979712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006561463 RMS 0.002042212 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00493 0.01502 0.02314 0.02375 0.03261 Eigenvalues --- 0.04436 0.04500 0.05931 0.05985 0.06055 Eigenvalues --- 0.06375 0.06495 0.06881 0.07018 0.07329 Eigenvalues --- 0.07606 0.08009 0.08298 0.08546 0.08888 Eigenvalues --- 0.08987 0.10129 0.10943 0.13214 0.13345 Eigenvalues --- 0.14534 0.14852 0.17258 0.26657 0.36226 Eigenvalues --- 0.36483 0.36483 0.36498 0.36500 0.36505 Eigenvalues --- 0.36651 0.36699 0.36699 0.36699 0.36700 Eigenvalues --- 0.44799 0.47363 Eigenvectors required to have negative eigenvalues: D26 D29 D25 D28 D27 1 0.25808 0.25216 0.25215 0.24623 0.23732 D23 D30 D22 D24 D11 1 0.23730 0.23140 0.23137 0.21654 0.20465 RFO step: Lambda0=1.523537598D-02 Lambda=-2.29093738D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11705533 RMS(Int)= 0.03211534 Iteration 2 RMS(Cart)= 0.03286132 RMS(Int)= 0.00317935 Iteration 3 RMS(Cart)= 0.00072639 RMS(Int)= 0.00310526 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00310526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00028 0.00000 -0.00019 -0.00019 2.03036 R2 2.02942 -0.00006 0.00000 -0.00059 -0.00059 2.02883 R3 2.63550 0.00204 0.00000 0.01505 0.01916 2.65466 R4 4.56459 -0.00145 0.00000 0.01649 0.01491 4.57950 R5 3.75972 -0.00162 0.00000 -0.04730 -0.04898 3.71074 R6 2.03231 0.00013 0.00000 0.00017 0.00017 2.03249 R7 2.63057 -0.00394 0.00000 -0.01239 -0.01168 2.61889 R8 2.02901 -0.00035 0.00000 -0.00211 -0.00211 2.02691 R9 2.03571 0.00005 0.00000 0.00111 0.00111 2.03682 R10 3.94658 0.00656 0.00000 0.18190 0.18073 4.12731 R11 2.03571 0.00006 0.00000 0.00112 0.00112 2.03683 R12 2.02902 -0.00035 0.00000 -0.00211 -0.00211 2.02690 R13 2.63042 -0.00391 0.00000 -0.01244 -0.01173 2.61869 R14 4.56387 -0.00138 0.00000 0.01635 0.01476 4.57863 R15 2.03231 0.00012 0.00000 0.00014 0.00014 2.03246 R16 2.63530 0.00209 0.00000 0.01503 0.01915 2.65445 R17 2.02941 -0.00006 0.00000 -0.00059 -0.00059 2.02882 R18 2.03056 0.00028 0.00000 -0.00019 -0.00019 2.03036 A1 1.98362 0.00040 0.00000 -0.00466 -0.00605 1.97757 A2 2.14460 -0.00046 0.00000 0.01427 0.01424 2.15884 A3 1.78626 0.00022 0.00000 0.03494 0.03997 1.82623 A4 2.02178 -0.00097 0.00000 -0.03745 -0.03653 1.98525 A5 1.74673 -0.00147 0.00000 0.02078 0.01839 1.76512 A6 1.66554 0.00293 0.00000 -0.00498 -0.00976 1.65578 A7 2.05989 -0.00036 0.00000 -0.01978 -0.01762 2.04227 A8 2.09747 0.00015 0.00000 0.01080 0.00640 2.10386 A9 2.05470 0.00004 0.00000 -0.01742 -0.01850 2.03620 A10 2.13090 0.00092 0.00000 0.04603 0.04596 2.17685 A11 2.01170 -0.00012 0.00000 -0.02952 -0.02671 1.98499 A12 1.83764 0.00035 0.00000 0.02170 0.00965 1.84729 A13 1.98369 0.00016 0.00000 0.00431 0.00319 1.98688 A14 1.62377 -0.00261 0.00000 -0.07620 -0.06922 1.55455 A15 1.77644 0.00064 0.00000 0.02096 0.02376 1.80020 A16 1.77637 0.00065 0.00000 0.02095 0.02375 1.80012 A17 1.62382 -0.00260 0.00000 -0.07620 -0.06923 1.55459 A18 1.83777 0.00033 0.00000 0.02174 0.00970 1.84747 A19 1.98368 0.00015 0.00000 0.00431 0.00319 1.98687 A20 2.01165 -0.00011 0.00000 -0.02944 -0.02663 1.98501 A21 2.13090 0.00092 0.00000 0.04593 0.04586 2.17675 A22 2.05489 0.00004 0.00000 -0.01742 -0.01850 2.03639 A23 2.09715 0.00015 0.00000 0.01073 0.00632 2.10347 A24 2.06007 -0.00036 0.00000 -0.01973 -0.01757 2.04250 A25 1.66566 0.00292 0.00000 -0.00497 -0.00975 1.65590 A26 1.74673 -0.00147 0.00000 0.02084 0.01845 1.76519 A27 1.78622 0.00023 0.00000 0.03491 0.03994 1.82616 A28 2.02178 -0.00097 0.00000 -0.03752 -0.03661 1.98517 A29 2.14458 -0.00045 0.00000 0.01430 0.01427 2.15885 A30 1.98361 0.00040 0.00000 -0.00465 -0.00604 1.97756 D1 -0.50769 -0.00003 0.00000 -0.09624 -0.09485 -0.60254 D2 3.03889 0.00041 0.00000 -0.02045 -0.01707 3.02182 D3 -3.08280 0.00184 0.00000 -0.03948 -0.03952 -3.12232 D4 0.46378 0.00229 0.00000 0.03631 0.03826 0.50204 D5 1.38581 0.00219 0.00000 -0.05224 -0.04761 1.33821 D6 -1.35079 0.00263 0.00000 0.02356 0.03017 -1.32062 D7 -2.68587 -0.00337 0.00000 0.16673 0.16648 -2.51939 D8 1.54672 -0.00280 0.00000 0.20265 0.20330 1.75002 D9 -0.49759 -0.00281 0.00000 0.18971 0.18962 -0.30797 D10 -0.64153 -0.00336 0.00000 0.17965 0.18014 -0.46139 D11 -2.69212 -0.00280 0.00000 0.21556 0.21695 -2.47517 D12 1.54675 -0.00280 0.00000 0.20262 0.20327 1.75002 D13 1.40904 -0.00392 0.00000 0.14379 0.14338 1.55242 D14 -0.64155 -0.00336 0.00000 0.17971 0.18020 -0.46136 D15 -2.68587 -0.00336 0.00000 0.16677 0.16652 -2.51935 D16 -0.89369 0.00204 0.00000 -0.15125 -0.14870 -1.04240 D17 2.85793 0.00034 0.00000 -0.18721 -0.18869 2.66924 D18 0.91557 -0.00059 0.00000 -0.21166 -0.21013 0.70544 D19 2.65171 0.00257 0.00000 -0.07512 -0.07136 2.58035 D20 0.12015 0.00088 0.00000 -0.11107 -0.11134 0.00881 D21 -1.82221 -0.00005 0.00000 -0.13552 -0.13278 -1.95499 D22 -2.54573 -0.00329 0.00000 0.29221 0.29309 -2.25264 D23 1.73153 -0.00288 0.00000 0.30390 0.30433 2.03586 D24 -0.44100 -0.00299 0.00000 0.27748 0.27805 -0.16295 D25 -0.37325 -0.00317 0.00000 0.31875 0.31948 -0.05377 D26 -2.37917 -0.00277 0.00000 0.33044 0.33072 -2.04845 D27 1.73148 -0.00288 0.00000 0.30401 0.30444 2.03592 D28 1.63268 -0.00358 0.00000 0.30705 0.30824 1.94093 D29 -0.37324 -0.00317 0.00000 0.31874 0.31948 -0.05376 D30 -2.54577 -0.00328 0.00000 0.29231 0.29320 -2.25257 D31 -1.82212 -0.00005 0.00000 -0.13539 -0.13265 -1.95477 D32 0.91584 -0.00059 0.00000 -0.21159 -0.21006 0.70578 D33 0.12020 0.00087 0.00000 -0.11089 -0.11116 0.00904 D34 2.85817 0.00033 0.00000 -0.18709 -0.18857 2.66960 D35 2.65164 0.00258 0.00000 -0.07498 -0.07122 2.58042 D36 -0.89358 0.00204 0.00000 -0.15118 -0.14863 -1.04221 D37 -1.35116 0.00265 0.00000 0.02343 0.03004 -1.32112 D38 0.46347 0.00229 0.00000 0.03624 0.03818 0.50166 D39 3.03849 0.00043 0.00000 -0.02056 -0.01718 3.02131 D40 1.38563 0.00219 0.00000 -0.05244 -0.04781 1.33782 D41 -3.08292 0.00184 0.00000 -0.03963 -0.03967 -3.12259 D42 -0.50790 -0.00002 0.00000 -0.09643 -0.09504 -0.60294 Item Value Threshold Converged? Maximum Force 0.006561 0.000450 NO RMS Force 0.002042 0.000300 NO Maximum Displacement 0.441748 0.001800 NO RMS Displacement 0.142262 0.001200 NO Predicted change in Energy= 1.755965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823807 -1.144543 -0.534174 2 1 0 1.138295 -2.171815 -0.547861 3 1 0 0.456183 -0.800188 -1.482282 4 6 0 1.457408 -0.145621 0.223536 5 1 0 1.862189 -0.437963 1.176157 6 6 0 1.088660 1.183159 0.085792 7 1 0 1.143205 1.740707 -0.828878 8 1 0 1.264917 1.775991 0.968527 9 6 0 -1.088672 1.182977 -0.085768 10 1 0 -1.264953 1.776036 -0.968352 11 1 0 -1.143368 1.740264 0.829048 12 6 0 -1.457386 -0.145671 -0.223801 13 1 0 -1.862003 -0.438027 -1.176470 14 6 0 -0.823786 -1.144257 0.534148 15 1 0 -0.456208 -0.799525 1.482134 16 1 0 -1.138288 -2.171523 0.548239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074420 0.000000 3 H 1.073609 1.794374 0.000000 4 C 1.404784 2.191426 2.083440 0.000000 5 H 2.121962 2.550000 3.029085 1.075545 0.000000 6 C 2.423366 3.414649 2.606252 1.385859 2.101257 7 H 2.917796 3.922604 2.712026 2.182781 3.046917 8 H 3.313941 4.230914 3.646535 2.069942 2.302485 9 C 3.045651 4.053090 2.875721 2.888488 3.595480 10 H 3.616795 4.640898 3.140599 3.539013 4.390868 11 H 3.748368 4.733522 3.788761 3.269135 3.728073 12 C 2.509565 3.308751 2.381998 2.948920 3.614539 13 H 2.850488 3.521783 2.366150 3.614416 4.405049 14 C 1.963638 2.465032 2.413026 2.509502 2.850524 15 H 2.413084 2.923440 3.101648 2.381928 2.366287 16 H 2.464979 2.526710 2.923339 3.308677 3.521700 6 7 8 9 10 6 C 0.000000 7 H 1.072593 0.000000 8 H 1.077840 1.801867 0.000000 9 C 2.184080 2.417550 2.646240 0.000000 10 H 2.646169 2.412452 3.186180 1.077844 0.000000 11 H 2.417591 2.824383 2.412585 1.072591 1.801863 12 C 2.888595 3.269191 3.539119 1.385752 2.069866 13 H 3.595547 3.728133 4.390958 2.101267 2.302576 14 C 3.045544 3.748322 3.616520 2.422907 3.313646 15 H 2.875313 3.788361 3.139960 2.605502 3.645883 16 H 4.053029 4.733624 4.640571 3.414248 4.230758 11 12 13 14 15 11 H 0.000000 12 C 2.182625 0.000000 13 H 3.046883 1.075530 0.000000 14 C 2.917116 1.404674 2.121996 0.000000 15 H 2.710948 2.083290 3.029045 1.073607 0.000000 16 H 3.921856 2.191334 2.550175 1.074422 1.794372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800177 -1.121277 0.568948 2 1 0 -1.113845 -2.148533 0.596061 3 1 0 -0.392173 -0.777001 1.500422 4 6 0 -1.465665 -0.122274 -0.160804 5 1 0 -1.910982 -0.414535 -1.095188 6 6 0 -1.091270 1.206478 -0.038935 7 1 0 -1.106470 1.763971 0.877266 8 1 0 -1.305226 1.799375 -0.913255 9 6 0 1.091419 1.206170 0.038999 10 1 0 1.305457 1.799165 0.913238 11 1 0 1.106825 1.763512 -0.877288 12 6 0 1.465645 -0.122506 0.160996 13 1 0 1.910768 -0.414943 1.095400 14 6 0 0.800037 -1.121011 -0.569115 15 1 0 0.392122 -0.776200 -1.500428 16 1 0 1.113587 -2.148292 -0.596757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6622906 3.8604587 2.5176217 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 231.4513819743 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.000012 -0.014762 -0.000009 Ang= -1.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. 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) = -231.585432895 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009099853 -0.000348849 0.001776557 2 1 0.003517557 0.000495579 0.005552803 3 1 -0.000200542 -0.006104572 -0.002422077 4 6 -0.005931312 0.014044261 0.005886936 5 1 -0.000506823 -0.001592685 0.000664232 6 6 0.018058863 -0.007149320 0.005143732 7 1 -0.007456482 -0.006135016 -0.004058772 8 1 0.002753542 0.006797955 -0.004542397 9 6 -0.018071794 -0.007020285 -0.005186550 10 1 -0.002745905 0.006802294 0.004546721 11 1 0.007461917 -0.006130015 0.004058817 12 6 0.005918943 0.014036268 -0.005886989 13 1 0.000500707 -0.001595241 -0.000665211 14 6 0.009104860 -0.000479148 -0.001743382 15 1 0.000204287 -0.006109097 0.002426421 16 1 -0.003507965 0.000487873 -0.005550840 ------------------------------------------------------------------- Cartesian Forces: Max 0.018071794 RMS 0.006551976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009544814 RMS 0.003022561 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00352 0.01431 0.02331 0.02432 0.03123 Eigenvalues --- 0.04383 0.04462 0.05738 0.05932 0.06085 Eigenvalues --- 0.06264 0.06524 0.06797 0.06864 0.07385 Eigenvalues --- 0.07610 0.08013 0.08343 0.08572 0.09006 Eigenvalues --- 0.09042 0.09998 0.11026 0.13248 0.13767 Eigenvalues --- 0.14222 0.14557 0.17714 0.27197 0.36216 Eigenvalues --- 0.36483 0.36483 0.36498 0.36500 0.36505 Eigenvalues --- 0.36642 0.36699 0.36699 0.36699 0.36700 Eigenvalues --- 0.45030 0.47296 Eigenvectors required to have negative eigenvalues: D26 D25 D29 D28 D27 1 0.26589 0.25465 0.25462 0.24338 0.23933 D23 D30 D22 D24 D11 1 0.23929 0.22807 0.22805 0.21273 0.18929 RFO step: Lambda0=1.619450915D-02 Lambda=-5.39791824D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.08157886 RMS(Int)= 0.00340327 Iteration 2 RMS(Cart)= 0.00360607 RMS(Int)= 0.00147261 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00147260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00147260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 0.00049 0.00000 0.00104 0.00104 2.03140 R2 2.02883 0.00025 0.00000 0.00057 0.00057 2.02940 R3 2.65466 0.00462 0.00000 0.01989 0.02136 2.67602 R4 4.57950 -0.00054 0.00000 0.01017 0.01018 4.58968 R5 3.71074 -0.00954 0.00000 -0.15193 -0.15321 3.55753 R6 2.03249 0.00083 0.00000 0.00262 0.00262 2.03511 R7 2.61889 -0.00649 0.00000 -0.02081 -0.02098 2.59792 R8 2.02691 -0.00011 0.00000 -0.00102 -0.00102 2.02589 R9 2.03682 0.00047 0.00000 0.00210 0.00210 2.03892 R10 4.12731 0.00868 0.00000 0.18715 0.18658 4.31389 R11 2.03683 0.00047 0.00000 0.00209 0.00209 2.03892 R12 2.02690 -0.00010 0.00000 -0.00101 -0.00101 2.02589 R13 2.61869 -0.00644 0.00000 -0.02059 -0.02076 2.59793 R14 4.57863 -0.00046 0.00000 0.01102 0.01102 4.58965 R15 2.03246 0.00083 0.00000 0.00263 0.00263 2.03509 R16 2.65445 0.00466 0.00000 0.02008 0.02155 2.67600 R17 2.02882 0.00025 0.00000 0.00057 0.00057 2.02940 R18 2.03036 0.00049 0.00000 0.00103 0.00103 2.03140 A1 1.97757 0.00020 0.00000 -0.00730 -0.00801 1.96956 A2 2.15884 -0.00067 0.00000 -0.00207 -0.00263 2.15621 A3 1.82623 -0.00064 0.00000 0.02507 0.02759 1.85382 A4 1.98525 -0.00039 0.00000 -0.01610 -0.01542 1.96984 A5 1.76512 -0.00061 0.00000 0.01267 0.01141 1.77653 A6 1.65578 0.00260 0.00000 0.00441 0.00242 1.65820 A7 2.04227 -0.00046 0.00000 -0.01172 -0.01075 2.03152 A8 2.10386 0.00081 0.00000 0.00832 0.00746 2.11132 A9 2.03620 0.00014 0.00000 -0.01052 -0.01141 2.02479 A10 2.17685 0.00179 0.00000 0.05192 0.04860 2.22545 A11 1.98499 0.00004 0.00000 -0.00944 -0.00919 1.97580 A12 1.84729 -0.00071 0.00000 -0.02325 -0.02620 1.82109 A13 1.98688 -0.00008 0.00000 0.00583 0.00478 1.99166 A14 1.55455 -0.00391 0.00000 -0.08565 -0.08137 1.47318 A15 1.80020 0.00161 0.00000 0.02642 0.02685 1.82706 A16 1.80012 0.00161 0.00000 0.02649 0.02693 1.82704 A17 1.55459 -0.00390 0.00000 -0.08564 -0.08135 1.47324 A18 1.84747 -0.00073 0.00000 -0.02340 -0.02636 1.82111 A19 1.98687 -0.00008 0.00000 0.00589 0.00484 1.99171 A20 1.98501 0.00005 0.00000 -0.00944 -0.00919 1.97582 A21 2.17675 0.00179 0.00000 0.05192 0.04859 2.22534 A22 2.03639 0.00013 0.00000 -0.01076 -0.01165 2.02473 A23 2.10347 0.00081 0.00000 0.00871 0.00784 2.11131 A24 2.04250 -0.00046 0.00000 -0.01195 -0.01097 2.03152 A25 1.65590 0.00258 0.00000 0.00422 0.00224 1.65814 A26 1.76519 -0.00062 0.00000 0.01264 0.01136 1.77655 A27 1.82616 -0.00063 0.00000 0.02522 0.02775 1.85391 A28 1.98517 -0.00038 0.00000 -0.01611 -0.01543 1.96975 A29 2.15885 -0.00066 0.00000 -0.00206 -0.00263 2.15622 A30 1.97756 0.00019 0.00000 -0.00726 -0.00797 1.96959 D1 -0.60254 0.00051 0.00000 -0.06362 -0.06277 -0.66531 D2 3.02182 -0.00060 0.00000 -0.02944 -0.02772 2.99410 D3 -3.12232 0.00190 0.00000 -0.01672 -0.01664 -3.13896 D4 0.50204 0.00079 0.00000 0.01746 0.01841 0.52045 D5 1.33821 0.00142 0.00000 -0.02965 -0.02728 1.31093 D6 -1.32062 0.00031 0.00000 0.00452 0.00777 -1.31285 D7 -2.51939 -0.00403 0.00000 0.09266 0.09297 -2.42642 D8 1.75002 -0.00418 0.00000 0.10588 0.10623 1.85625 D9 -0.30797 -0.00392 0.00000 0.09967 0.09978 -0.20819 D10 -0.46139 -0.00429 0.00000 0.09878 0.09933 -0.36206 D11 -2.47517 -0.00444 0.00000 0.11200 0.11259 -2.36258 D12 1.75002 -0.00418 0.00000 0.10579 0.10614 1.85617 D13 1.55242 -0.00413 0.00000 0.08562 0.08614 1.63856 D14 -0.46136 -0.00429 0.00000 0.09884 0.09940 -0.36196 D15 -2.51935 -0.00402 0.00000 0.09263 0.09295 -2.42640 D16 -1.04240 0.00536 0.00000 -0.01432 -0.01233 -1.05473 D17 2.66924 0.00206 0.00000 -0.10729 -0.10765 2.56159 D18 0.70544 0.00054 0.00000 -0.12049 -0.11990 0.58554 D19 2.58035 0.00441 0.00000 0.02008 0.02244 2.60279 D20 0.00881 0.00112 0.00000 -0.07289 -0.07288 -0.06407 D21 -1.95499 -0.00041 0.00000 -0.08609 -0.08513 -2.04012 D22 -2.25264 -0.00497 0.00000 0.15388 0.15316 -2.09948 D23 2.03586 -0.00406 0.00000 0.16679 0.16688 2.20274 D24 -0.16295 -0.00449 0.00000 0.14536 0.14342 -0.01953 D25 -0.05377 -0.00454 0.00000 0.17536 0.17666 0.12290 D26 -2.04845 -0.00362 0.00000 0.18827 0.19038 -1.85807 D27 2.03592 -0.00406 0.00000 0.16684 0.16692 2.20284 D28 1.94093 -0.00545 0.00000 0.16236 0.16287 2.10379 D29 -0.05376 -0.00453 0.00000 0.17528 0.17659 0.12283 D30 -2.25257 -0.00497 0.00000 0.15385 0.15313 -2.09945 D31 -1.95477 -0.00041 0.00000 -0.08609 -0.08512 -2.03989 D32 0.70578 0.00053 0.00000 -0.12076 -0.12015 0.58563 D33 0.00904 0.00111 0.00000 -0.07289 -0.07288 -0.06384 D34 2.66960 0.00205 0.00000 -0.10756 -0.10792 2.56168 D35 2.58042 0.00442 0.00000 0.02018 0.02254 2.60296 D36 -1.04221 0.00536 0.00000 -0.01449 -0.01250 -1.05470 D37 -1.32112 0.00033 0.00000 0.00494 0.00820 -1.31291 D38 0.50166 0.00080 0.00000 0.01774 0.01871 0.52036 D39 3.02131 -0.00059 0.00000 -0.02907 -0.02735 2.99396 D40 1.33782 0.00143 0.00000 -0.02951 -0.02712 1.31070 D41 -3.12259 0.00190 0.00000 -0.01670 -0.01661 -3.13920 D42 -0.60294 0.00051 0.00000 -0.06352 -0.06267 -0.66561 Item Value Threshold Converged? Maximum Force 0.009545 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.238312 0.001800 NO RMS Displacement 0.082232 0.001200 NO Predicted change in Energy= 8.529507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765264 -1.124933 -0.548031 2 1 0 1.071798 -2.151545 -0.635587 3 1 0 0.377353 -0.725814 -1.466461 4 6 0 1.465884 -0.161761 0.217954 5 1 0 1.881838 -0.502460 1.151063 6 6 0 1.130416 1.170088 0.157937 7 1 0 1.145201 1.808808 -0.702946 8 1 0 1.275820 1.687692 1.093395 9 6 0 -1.130428 1.170040 -0.157993 10 1 0 -1.275839 1.687649 -1.093444 11 1 0 -1.145316 1.808695 0.702939 12 6 0 -1.465860 -0.161823 -0.217991 13 1 0 -1.881591 -0.502534 -1.151184 14 6 0 -0.765276 -1.124929 0.548093 15 1 0 -0.377424 -0.725649 1.466477 16 1 0 -1.071838 -2.151520 0.635775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074971 0.000000 3 H 1.073910 1.790339 0.000000 4 C 1.416087 2.200699 2.083341 0.000000 5 H 2.126295 2.562765 3.027341 1.076933 0.000000 6 C 2.428754 3.415606 2.607722 1.374759 2.085270 7 H 2.962294 3.961606 2.756239 2.198644 3.053185 8 H 3.296332 4.215536 3.631131 2.054993 2.273180 9 C 3.002112 4.013829 2.753135 2.942085 3.685733 10 H 3.517697 4.523322 2.949066 3.557686 4.450316 11 H 3.717716 4.731886 3.667226 3.307003 3.834829 12 C 2.452431 3.251628 2.296561 2.963978 3.632825 13 H 2.785142 3.421635 2.291742 3.632665 4.411772 14 C 1.882562 2.414515 2.350174 2.452500 2.785364 15 H 2.350193 2.924397 3.028500 2.296641 2.292065 16 H 2.414585 2.492296 2.924412 3.251730 3.421859 6 7 8 9 10 6 C 0.000000 7 H 1.072054 0.000000 8 H 1.078953 1.805151 0.000000 9 C 2.282811 2.425590 2.761153 0.000000 10 H 2.761139 2.455322 3.360540 1.078949 0.000000 11 H 2.425655 2.687560 2.455401 1.072057 1.805182 12 C 2.942101 3.306994 3.557702 1.374764 2.055012 13 H 3.685600 3.834669 4.450221 2.085228 2.273140 14 C 3.002161 3.717772 3.517707 2.428740 3.296348 15 H 2.753121 3.667186 2.949002 2.607596 3.631026 16 H 4.013893 4.731980 4.523324 3.415592 4.215570 11 12 13 14 15 11 H 0.000000 12 C 2.198591 0.000000 13 H 3.053138 1.076924 0.000000 14 C 2.962188 1.416077 2.126282 0.000000 15 H 2.756002 2.083272 3.027284 1.073911 0.000000 16 H 3.961466 2.200696 2.562827 1.074969 1.790360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717606 -1.099620 0.609016 2 1 0 -1.015832 -2.126255 0.721459 3 1 0 -0.255652 -0.700443 1.492497 4 6 0 -1.478816 -0.136528 -0.096898 5 1 0 -1.969928 -0.477287 -0.992709 6 6 0 -1.139666 1.195351 -0.064647 7 1 0 -1.083793 1.834094 0.794530 8 1 0 -1.361407 1.712916 -0.985025 9 6 0 1.139481 1.195499 0.064644 10 1 0 1.361140 1.713145 0.984992 11 1 0 1.083598 1.834130 -0.794619 12 6 0 1.478817 -0.136336 0.096935 13 1 0 1.969772 -0.476985 0.992863 14 6 0 0.717798 -1.099521 -0.609038 15 1 0 0.255839 -0.700298 -1.492496 16 1 0 1.016215 -2.126089 -0.721565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7266773 3.8247740 2.5365487 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 232.0259309944 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.000040 -0.018221 -0.000069 Ang= 2.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724674. 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) = -231.579160632 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0015 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 -0.019729574 -0.007246609 0.001415712 2 1 0.005759853 0.000467595 0.004813938 3 1 0.002506653 -0.006881521 -0.003631465 4 6 -0.002499588 0.025610726 0.010827775 5 1 -0.002336290 -0.001868774 0.000571558 6 6 0.031097799 -0.010567250 0.007611835 7 1 -0.009997668 -0.008206528 -0.005344289 8 1 0.005033230 0.008685425 -0.005181135 9 6 -0.031105810 -0.010577013 -0.007596301 10 1 -0.005028857 0.008685117 0.005180525 11 1 0.009999343 -0.008199196 0.005338379 12 6 0.002500863 0.025628602 -0.010843973 13 1 0.002321775 -0.001875582 -0.000571046 14 6 0.019731644 -0.007231967 -0.001410922 15 1 -0.002500924 -0.006887752 0.003636365 16 1 -0.005752448 0.000464728 -0.004816955 ------------------------------------------------------------------- Cartesian Forces: Max 0.031105810 RMS 0.010833381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019317902 RMS 0.004734734 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00648 0.01392 0.02325 0.02469 0.03019 Eigenvalues --- 0.04399 0.04413 0.05500 0.05839 0.06170 Eigenvalues --- 0.06212 0.06611 0.06721 0.06736 0.07415 Eigenvalues --- 0.07458 0.07961 0.08147 0.08632 0.08937 Eigenvalues --- 0.09132 0.09887 0.10978 0.13196 0.13916 Eigenvalues --- 0.14095 0.14560 0.17796 0.27543 0.36168 Eigenvalues --- 0.36483 0.36483 0.36498 0.36500 0.36504 Eigenvalues --- 0.36621 0.36699 0.36699 0.36699 0.36700 Eigenvalues --- 0.44856 0.47239 Eigenvectors required to have negative eigenvalues: R10 D26 R5 D25 D29 1 0.40324 0.23416 -0.22903 0.21334 0.21327 D23 D27 D28 D22 D30 1 0.19794 0.19791 0.19245 0.17713 0.17702 RFO step: Lambda0=1.619626055D-07 Lambda=-1.53332091D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04420378 RMS(Int)= 0.00139249 Iteration 2 RMS(Cart)= 0.00118238 RMS(Int)= 0.00054422 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00054422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03140 0.00080 0.00000 0.00193 0.00193 2.03333 R2 2.02940 -0.00036 0.00000 -0.00087 -0.00087 2.02853 R3 2.67602 0.01182 0.00000 0.02052 0.02109 2.69711 R4 4.58968 0.00108 0.00000 0.01339 0.01311 4.60279 R5 3.55753 -0.01137 0.00000 -0.10433 -0.10462 3.45291 R6 2.03511 0.00018 0.00000 0.00031 0.00031 2.03542 R7 2.59792 -0.01216 0.00000 -0.02516 -0.02496 2.57296 R8 2.02589 -0.00074 0.00000 -0.00163 -0.00163 2.02425 R9 2.03892 0.00035 0.00000 0.00050 0.00050 2.03943 R10 4.31389 0.01932 0.00000 0.17019 0.17007 4.48396 R11 2.03892 0.00035 0.00000 0.00049 0.00049 2.03940 R12 2.02589 -0.00074 0.00000 -0.00163 -0.00163 2.02426 R13 2.59793 -0.01216 0.00000 -0.02506 -0.02487 2.57306 R14 4.58965 0.00108 0.00000 0.01397 0.01369 4.60334 R15 2.03509 0.00019 0.00000 0.00034 0.00034 2.03543 R16 2.67600 0.01184 0.00000 0.02064 0.02122 2.69722 R17 2.02940 -0.00035 0.00000 -0.00086 -0.00086 2.02854 R18 2.03140 0.00080 0.00000 0.00192 0.00192 2.03332 A1 1.96956 -0.00024 0.00000 -0.01025 -0.01093 1.95863 A2 2.15621 -0.00090 0.00000 -0.02581 -0.02656 2.12964 A3 1.85382 -0.00016 0.00000 0.00598 0.00667 1.86049 A4 1.96984 -0.00186 0.00000 -0.00754 -0.00880 1.96103 A5 1.77653 0.00116 0.00000 0.01784 0.01763 1.79416 A6 1.65820 0.00365 0.00000 0.04539 0.04545 1.70365 A7 2.03152 -0.00058 0.00000 -0.00737 -0.00688 2.02464 A8 2.11132 0.00098 0.00000 0.01327 0.01258 2.12390 A9 2.02479 0.00004 0.00000 -0.00274 -0.00259 2.02220 A10 2.22545 0.00214 0.00000 0.01910 0.01702 2.24247 A11 1.97580 -0.00078 0.00000 0.00465 0.00482 1.98061 A12 1.82109 -0.00047 0.00000 -0.01866 -0.01920 1.80190 A13 1.99166 0.00018 0.00000 0.00446 0.00408 1.99574 A14 1.47318 -0.00523 0.00000 -0.05619 -0.05511 1.41807 A15 1.82706 0.00287 0.00000 0.01691 0.01697 1.84403 A16 1.82704 0.00288 0.00000 0.01701 0.01708 1.84412 A17 1.47324 -0.00524 0.00000 -0.05616 -0.05508 1.41817 A18 1.82111 -0.00047 0.00000 -0.01881 -0.01935 1.80176 A19 1.99171 0.00018 0.00000 0.00452 0.00415 1.99586 A20 1.97582 -0.00078 0.00000 0.00456 0.00473 1.98055 A21 2.22534 0.00214 0.00000 0.01915 0.01707 2.24241 A22 2.02473 0.00005 0.00000 -0.00290 -0.00276 2.02198 A23 2.11131 0.00097 0.00000 0.01357 0.01288 2.12419 A24 2.03152 -0.00059 0.00000 -0.00757 -0.00707 2.02445 A25 1.65814 0.00366 0.00000 0.04534 0.04540 1.70354 A26 1.77655 0.00116 0.00000 0.01780 0.01759 1.79414 A27 1.85391 -0.00017 0.00000 0.00607 0.00677 1.86068 A28 1.96975 -0.00185 0.00000 -0.00751 -0.00878 1.96097 A29 2.15622 -0.00090 0.00000 -0.02589 -0.02664 2.12958 A30 1.96959 -0.00024 0.00000 -0.01020 -0.01088 1.95871 D1 -0.66531 -0.00100 0.00000 -0.02206 -0.02152 -0.68684 D2 2.99410 -0.00189 0.00000 -0.02752 -0.02696 2.96714 D3 -3.13896 0.00381 0.00000 0.04915 0.04896 -3.09000 D4 0.52045 0.00291 0.00000 0.04370 0.04353 0.56398 D5 1.31093 0.00122 0.00000 0.01011 0.01032 1.32125 D6 -1.31285 0.00033 0.00000 0.00465 0.00489 -1.30796 D7 -2.42642 -0.00528 0.00000 -0.04366 -0.04355 -2.46997 D8 1.85625 -0.00456 0.00000 -0.05150 -0.05150 1.80475 D9 -0.20819 -0.00474 0.00000 -0.05041 -0.05001 -0.25821 D10 -0.36206 -0.00509 0.00000 -0.04483 -0.04512 -0.40718 D11 -2.36258 -0.00438 0.00000 -0.05267 -0.05306 -2.41564 D12 1.85617 -0.00456 0.00000 -0.05158 -0.05158 1.80459 D13 1.63856 -0.00581 0.00000 -0.03700 -0.03717 1.60139 D14 -0.36196 -0.00510 0.00000 -0.04483 -0.04511 -0.40707 D15 -2.42640 -0.00528 0.00000 -0.04374 -0.04363 -2.47003 D16 -1.05473 0.00690 0.00000 0.09273 0.09338 -0.96135 D17 2.56159 0.00317 0.00000 0.02240 0.02245 2.58404 D18 0.58554 0.00040 0.00000 0.01101 0.01131 0.59685 D19 2.60279 0.00619 0.00000 0.08861 0.08916 2.69196 D20 -0.06407 0.00245 0.00000 0.01828 0.01823 -0.04584 D21 -2.04012 -0.00031 0.00000 0.00690 0.00709 -2.03303 D22 -2.09948 -0.00661 0.00000 -0.05929 -0.05943 -2.15890 D23 2.20274 -0.00555 0.00000 -0.05043 -0.05009 2.15265 D24 -0.01953 -0.00644 0.00000 -0.05503 -0.05539 -0.07492 D25 0.12290 -0.00573 0.00000 -0.05474 -0.05418 0.06872 D26 -1.85807 -0.00466 0.00000 -0.04588 -0.04485 -1.90292 D27 2.20284 -0.00555 0.00000 -0.05048 -0.05015 2.15270 D28 2.10379 -0.00679 0.00000 -0.06367 -0.06358 2.04021 D29 0.12283 -0.00573 0.00000 -0.05481 -0.05425 0.06858 D30 -2.09945 -0.00662 0.00000 -0.05941 -0.05955 -2.15900 D31 -2.03989 -0.00032 0.00000 0.00681 0.00701 -2.03288 D32 0.58563 0.00039 0.00000 0.01074 0.01104 0.59667 D33 -0.06384 0.00245 0.00000 0.01819 0.01815 -0.04569 D34 2.56168 0.00316 0.00000 0.02212 0.02217 2.58385 D35 2.60296 0.00618 0.00000 0.08858 0.08914 2.69211 D36 -1.05470 0.00690 0.00000 0.09251 0.09317 -0.96153 D37 -1.31291 0.00032 0.00000 0.00504 0.00528 -1.30764 D38 0.52036 0.00291 0.00000 0.04402 0.04386 0.56422 D39 2.99396 -0.00189 0.00000 -0.02717 -0.02661 2.96735 D40 1.31070 0.00122 0.00000 0.01032 0.01053 1.32123 D41 -3.13920 0.00381 0.00000 0.04930 0.04911 -3.09009 D42 -0.66561 -0.00099 0.00000 -0.02190 -0.02136 -0.68697 Item Value Threshold Converged? Maximum Force 0.019318 0.000450 NO RMS Force 0.004735 0.000300 NO Maximum Displacement 0.156406 0.001800 NO RMS Displacement 0.044245 0.001200 NO Predicted change in Energy=-8.839310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759728 -1.134913 -0.507385 2 1 0 1.089088 -2.157474 -0.567847 3 1 0 0.413898 -0.763207 -1.453184 4 6 0 1.480942 -0.150060 0.232178 5 1 0 1.897909 -0.475616 1.170418 6 6 0 1.177528 1.174368 0.144723 7 1 0 1.121001 1.788887 -0.730844 8 1 0 1.358546 1.718274 1.059114 9 6 0 -1.177550 1.174442 -0.144817 10 1 0 -1.358606 1.718076 -1.059348 11 1 0 -1.121075 1.789101 0.730658 12 6 0 -1.480907 -0.150074 -0.231989 13 1 0 -1.897707 -0.475660 -1.170298 14 6 0 -0.759709 -1.135084 0.507490 15 1 0 -0.413916 -0.763449 1.453335 16 1 0 -1.089170 -2.157611 0.567792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 H 1.073452 1.784288 0.000000 4 C 1.427249 2.196201 2.086858 0.000000 5 H 2.131937 2.550373 3.027918 1.077100 0.000000 6 C 2.435690 3.408336 2.625002 1.361550 2.072064 7 H 2.954499 3.949855 2.744987 2.194649 3.057182 8 H 3.309559 4.212010 3.655372 2.046821 2.261958 9 C 3.036054 4.051946 2.828252 2.993996 3.729743 10 H 3.596046 4.610062 3.074677 3.636070 4.515422 11 H 3.690533 4.705995 3.693180 3.283188 3.799552 12 C 2.462965 3.278312 2.336137 2.998000 3.672754 13 H 2.817095 3.480286 2.346534 3.672632 4.459333 14 C 1.827200 2.370586 2.315143 2.463044 2.817322 15 H 2.315135 2.878802 3.022106 2.336227 2.346790 16 H 2.370725 2.456518 2.878874 3.278471 3.480647 6 7 8 9 10 6 C 0.000000 7 H 1.071190 0.000000 8 H 1.079218 1.807032 0.000000 9 C 2.372809 2.450368 2.859543 0.000000 10 H 2.859612 2.502275 3.445403 1.079206 0.000000 11 H 2.450467 2.676358 2.502283 1.071192 1.807094 12 C 2.993883 3.283040 3.635955 1.361605 2.046818 13 H 3.729469 3.799196 4.515175 2.071973 2.261728 14 C 3.036125 3.690549 3.596240 2.435982 3.309711 15 H 2.828479 3.693376 3.075058 2.625385 3.655678 16 H 4.052036 4.705971 4.610336 3.408549 4.212023 11 12 13 14 15 11 H 0.000000 12 C 2.194668 0.000000 13 H 3.057112 1.077103 0.000000 14 C 2.954869 1.427306 2.131866 0.000000 15 H 2.745514 2.086867 3.027855 1.073456 0.000000 16 H 3.950201 2.196205 2.550226 1.075984 1.784332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709555 -1.110817 0.575554 2 1 0 -1.031912 -2.133372 0.666280 3 1 0 -0.277762 -0.739046 1.485300 4 6 0 -1.496060 -0.126013 -0.094230 5 1 0 -1.997986 -0.451633 -0.989878 6 6 0 -1.185861 1.198420 -0.035297 7 1 0 -1.048626 1.813001 0.831251 8 1 0 -1.450647 1.742262 -0.929073 9 6 0 1.185898 1.198504 0.035261 10 1 0 1.450733 1.742201 0.929097 11 1 0 1.048721 1.813101 -0.831286 12 6 0 1.496019 -0.126008 0.094105 13 1 0 1.997787 -0.451529 0.989882 14 6 0 0.709541 -1.111067 -0.575457 15 1 0 0.277779 -0.739497 -1.485305 16 1 0 1.032017 -2.133600 -0.665889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7467373 3.7436476 2.4733261 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 231.2309381289 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000025 -0.003765 0.000041 Ang= 0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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) = -231.595365894 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0014 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 -0.029230207 -0.011373619 0.001443013 2 1 0.006251797 0.000859281 0.003755418 3 1 0.001559253 -0.006046636 -0.004839861 4 6 -0.005846177 0.028902167 0.014418557 5 1 -0.002371129 -0.001804252 0.000839197 6 6 0.039779708 -0.010041340 0.009592801 7 1 -0.011556185 -0.009038193 -0.004614683 8 1 0.004836191 0.008526660 -0.005915525 9 6 -0.039776849 -0.010130941 -0.009542754 10 1 -0.004834419 0.008535636 0.005912821 11 1 0.011556419 -0.009027246 0.004608685 12 6 0.005854770 0.028916077 -0.014455825 13 1 0.002357327 -0.001810202 -0.000836845 14 6 0.029217955 -0.011265569 -0.001450471 15 1 -0.001556246 -0.006056539 0.004842531 16 1 -0.006242208 0.000854716 -0.003757057 ------------------------------------------------------------------- Cartesian Forces: Max 0.039779708 RMS 0.013434591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021863430 RMS 0.005495781 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02965 0.00208 0.01468 0.02314 0.02491 Eigenvalues --- 0.02963 0.04379 0.04401 0.05295 0.05904 Eigenvalues --- 0.06358 0.06518 0.06648 0.06717 0.07139 Eigenvalues --- 0.07523 0.07822 0.07983 0.08539 0.08931 Eigenvalues --- 0.09032 0.09961 0.10108 0.13211 0.13958 Eigenvalues --- 0.14152 0.14599 0.17616 0.27465 0.36068 Eigenvalues --- 0.36478 0.36483 0.36494 0.36500 0.36500 Eigenvalues --- 0.36593 0.36678 0.36699 0.36699 0.36700 Eigenvalues --- 0.41934 0.47252 Eigenvectors required to have negative eigenvalues: R10 R5 D16 D36 D19 1 -0.56050 0.47847 -0.22966 -0.22948 -0.21210 D35 A14 A17 D2 D39 1 -0.21204 0.16752 0.16741 0.11907 0.11879 RFO step: Lambda0=2.891889519D-02 Lambda=-2.00445392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05230429 RMS(Int)= 0.00286615 Iteration 2 RMS(Cart)= 0.00330980 RMS(Int)= 0.00103190 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00103189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00089 0.00000 -0.00092 -0.00092 2.03242 R2 2.02853 0.00167 0.00000 0.00159 0.00159 2.03012 R3 2.69711 0.01505 0.00000 -0.01989 -0.01903 2.67808 R4 4.60279 0.00276 0.00000 -0.00952 -0.00935 4.59343 R5 3.45291 -0.01962 0.00000 0.12852 0.12757 3.58048 R6 2.03542 0.00036 0.00000 -0.00037 -0.00037 2.03505 R7 2.57296 -0.01484 0.00000 0.01613 0.01580 2.58875 R8 2.02425 -0.00080 0.00000 0.00149 0.00149 2.02574 R9 2.03943 0.00010 0.00000 -0.00110 -0.00110 2.03832 R10 4.48396 0.02186 0.00000 -0.21885 -0.21908 4.26488 R11 2.03940 0.00010 0.00000 -0.00109 -0.00109 2.03831 R12 2.02426 -0.00080 0.00000 0.00149 0.00149 2.02575 R13 2.57306 -0.01486 0.00000 0.01605 0.01571 2.58877 R14 4.60334 0.00272 0.00000 -0.00999 -0.00983 4.59351 R15 2.03543 0.00036 0.00000 -0.00038 -0.00038 2.03505 R16 2.69722 0.01505 0.00000 -0.01999 -0.01913 2.67808 R17 2.02854 0.00167 0.00000 0.00159 0.00159 2.03012 R18 2.03332 0.00089 0.00000 -0.00090 -0.00090 2.03241 A1 1.95863 -0.00069 0.00000 0.01585 0.01460 1.97323 A2 2.12964 -0.00132 0.00000 0.01156 0.01018 2.13983 A3 1.86049 0.00025 0.00000 -0.03064 -0.02940 1.83109 A4 1.96103 -0.00109 0.00000 0.02405 0.02392 1.98496 A5 1.79416 0.00252 0.00000 -0.02569 -0.02637 1.76779 A6 1.70365 0.00177 0.00000 -0.01661 -0.01702 1.68663 A7 2.02464 -0.00130 0.00000 0.00764 0.00816 2.03280 A8 2.12390 0.00186 0.00000 -0.00468 -0.00493 2.11897 A9 2.02220 0.00044 0.00000 0.00868 0.00806 2.03026 A10 2.24247 0.00108 0.00000 -0.03398 -0.03770 2.20478 A11 1.98061 0.00027 0.00000 0.00543 0.00542 1.98603 A12 1.80190 -0.00222 0.00000 0.02807 0.02741 1.82930 A13 1.99574 0.00038 0.00000 -0.00556 -0.00644 1.98930 A14 1.41807 -0.00555 0.00000 0.07452 0.07715 1.49522 A15 1.84403 0.00394 0.00000 -0.02350 -0.02368 1.82035 A16 1.84412 0.00394 0.00000 -0.02358 -0.02376 1.82036 A17 1.41817 -0.00556 0.00000 0.07447 0.07711 1.49527 A18 1.80176 -0.00221 0.00000 0.02820 0.02753 1.82928 A19 1.99586 0.00037 0.00000 -0.00563 -0.00650 1.98936 A20 1.98055 0.00026 0.00000 0.00551 0.00550 1.98605 A21 2.24241 0.00109 0.00000 -0.03400 -0.03772 2.20469 A22 2.02198 0.00045 0.00000 0.00883 0.00821 2.03018 A23 2.12419 0.00184 0.00000 -0.00492 -0.00517 2.11902 A24 2.02445 -0.00130 0.00000 0.00779 0.00832 2.03277 A25 1.70354 0.00180 0.00000 -0.01656 -0.01696 1.68657 A26 1.79414 0.00252 0.00000 -0.02567 -0.02635 1.76779 A27 1.86068 0.00023 0.00000 -0.03073 -0.02949 1.83119 A28 1.96097 -0.00109 0.00000 0.02404 0.02392 1.98489 A29 2.12958 -0.00132 0.00000 0.01163 0.01025 2.13983 A30 1.95871 -0.00069 0.00000 0.01581 0.01456 1.97327 D1 -0.68684 -0.00122 0.00000 0.06957 0.07036 -0.61648 D2 2.96714 -0.00340 0.00000 0.04228 0.04334 3.01047 D3 -3.09000 0.00321 0.00000 -0.00645 -0.00649 -3.09649 D4 0.56398 0.00103 0.00000 -0.03374 -0.03351 0.53046 D5 1.32125 -0.00015 0.00000 0.02357 0.02501 1.34626 D6 -1.30796 -0.00232 0.00000 -0.00372 -0.00201 -1.30997 D7 -2.46997 -0.00455 0.00000 -0.06745 -0.06710 -2.53707 D8 1.80475 -0.00460 0.00000 -0.08115 -0.08088 1.72387 D9 -0.25821 -0.00508 0.00000 -0.07427 -0.07409 -0.33229 D10 -0.40718 -0.00406 0.00000 -0.07425 -0.07381 -0.48099 D11 -2.41564 -0.00411 0.00000 -0.08795 -0.08759 -2.50323 D12 1.80459 -0.00459 0.00000 -0.08106 -0.08080 1.72379 D13 1.60139 -0.00401 0.00000 -0.06057 -0.06005 1.54134 D14 -0.40707 -0.00406 0.00000 -0.07427 -0.07383 -0.48090 D15 -2.47003 -0.00454 0.00000 -0.06738 -0.06703 -2.53706 D16 -0.96135 0.00843 0.00000 -0.03905 -0.03744 -0.99879 D17 2.58404 0.00319 0.00000 0.06318 0.06328 2.64732 D18 0.59685 -0.00029 0.00000 0.07220 0.07278 0.66963 D19 2.69196 0.00673 0.00000 -0.06603 -0.06446 2.62749 D20 -0.04584 0.00149 0.00000 0.03621 0.03626 -0.00957 D21 -2.03303 -0.00199 0.00000 0.04522 0.04576 -1.98727 D22 -2.15890 -0.00611 0.00000 -0.08246 -0.08300 -2.24190 D23 2.15265 -0.00498 0.00000 -0.09557 -0.09515 2.05750 D24 -0.07492 -0.00514 0.00000 -0.07355 -0.07487 -0.14980 D25 0.06872 -0.00596 0.00000 -0.10444 -0.10324 -0.03453 D26 -1.90292 -0.00483 0.00000 -0.11755 -0.11540 -2.01832 D27 2.15270 -0.00498 0.00000 -0.09553 -0.09512 2.05758 D28 2.04021 -0.00709 0.00000 -0.09126 -0.09101 1.94920 D29 0.06858 -0.00596 0.00000 -0.10437 -0.10317 -0.03459 D30 -2.15900 -0.00611 0.00000 -0.08235 -0.08289 -2.24189 D31 -2.03288 -0.00200 0.00000 0.04526 0.04580 -1.98708 D32 0.59667 -0.00029 0.00000 0.07240 0.07298 0.66965 D33 -0.04569 0.00149 0.00000 0.03626 0.03632 -0.00938 D34 2.58385 0.00319 0.00000 0.06340 0.06350 2.64735 D35 2.69211 0.00672 0.00000 -0.06602 -0.06444 2.62766 D36 -0.96153 0.00843 0.00000 -0.03888 -0.03726 -0.99880 D37 -1.30764 -0.00234 0.00000 -0.00404 -0.00232 -1.30996 D38 0.56422 0.00103 0.00000 -0.03401 -0.03378 0.53044 D39 2.96735 -0.00340 0.00000 0.04200 0.04306 3.01041 D40 1.32123 -0.00015 0.00000 0.02341 0.02486 1.34609 D41 -3.09009 0.00321 0.00000 -0.00656 -0.00660 -3.09670 D42 -0.68697 -0.00121 0.00000 0.06945 0.07024 -0.61673 Item Value Threshold Converged? Maximum Force 0.021863 0.000450 NO RMS Force 0.005496 0.000300 NO Maximum Displacement 0.144343 0.001800 NO RMS Displacement 0.052738 0.001200 NO Predicted change in Energy= 2.920367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799452 -1.147328 -0.508251 2 1 0 1.125280 -2.172289 -0.511708 3 1 0 0.440175 -0.816803 -1.465215 4 6 0 1.463778 -0.137380 0.231393 5 1 0 1.879924 -0.432173 1.179886 6 6 0 1.123875 1.183291 0.101227 7 1 0 1.124438 1.752577 -0.807093 8 1 0 1.311578 1.770206 0.986524 9 6 0 -1.123897 1.183270 -0.101292 10 1 0 -1.311617 1.770137 -0.986612 11 1 0 -1.124529 1.752541 0.807041 12 6 0 -1.463760 -0.137429 -0.231380 13 1 0 -1.879717 -0.432248 -1.179945 14 6 0 -0.799454 -1.147354 0.508317 15 1 0 -0.440207 -0.816718 1.465255 16 1 0 -1.125319 -2.172299 0.511850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075510 0.000000 3 H 1.074293 1.793290 0.000000 4 C 1.417179 2.192631 2.094721 0.000000 5 H 2.128069 2.541452 3.036014 1.076903 0.000000 6 C 2.430741 3.411101 2.630887 1.369909 2.084428 7 H 2.933321 3.935966 2.739171 2.183013 3.048276 8 H 3.317925 4.221690 3.669194 2.057249 2.282735 9 C 3.049029 4.060421 2.882169 2.924186 3.643353 10 H 3.632773 4.659047 3.160711 3.581198 4.441826 11 H 3.720340 4.712221 3.770010 3.256149 3.733461 12 C 2.493728 3.304900 2.368304 2.963889 3.641260 13 H 2.853148 3.536141 2.368789 3.641124 4.438886 14 C 1.894707 2.407394 2.353885 2.493783 2.853342 15 H 2.353887 2.862989 3.059857 2.368349 2.369034 16 H 2.407471 2.472422 2.863028 3.304993 3.536354 6 7 8 9 10 6 C 0.000000 7 H 1.071976 0.000000 8 H 1.078634 1.803440 0.000000 9 C 2.256878 2.424310 2.731186 0.000000 10 H 2.731191 2.442724 3.282441 1.078630 0.000000 11 H 2.424364 2.768263 2.442774 1.071978 1.803469 12 C 2.924173 3.256123 3.581182 1.369919 2.057263 13 H 3.643204 3.733286 4.441707 2.084384 2.282677 14 C 3.049070 3.720385 3.632808 2.430781 3.317962 15 H 2.882180 3.770008 3.160713 2.630866 3.669172 16 H 4.060477 4.712290 4.659091 3.411128 4.221717 11 12 13 14 15 11 H 0.000000 12 C 2.182976 0.000000 13 H 3.048233 1.076900 0.000000 14 C 2.933308 1.417181 2.128044 0.000000 15 H 2.739093 2.094675 3.035966 1.074295 0.000000 16 H 3.935926 2.192631 2.541469 1.075506 1.793310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763943 -1.125299 0.560154 2 1 0 -1.088765 -2.150278 0.585228 3 1 0 -0.342053 -0.794720 1.491192 4 6 0 -1.475889 -0.115415 -0.133867 5 1 0 -1.953965 -0.410264 -1.052686 6 6 0 -1.128186 1.205281 -0.026555 7 1 0 -1.068582 1.774598 0.879789 8 1 0 -1.374184 1.792154 -0.897483 9 6 0 1.128067 1.205396 0.026547 10 1 0 1.374014 1.792304 0.897462 11 1 0 1.068463 1.774635 -0.879847 12 6 0 1.475883 -0.115280 0.133865 13 1 0 1.953809 -0.410042 1.052786 14 6 0 0.764075 -1.125268 -0.560148 15 1 0 0.342176 -0.794685 -1.491183 16 1 0 1.089050 -2.150195 -0.585239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6865178 3.8336657 2.4938700 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 231.4138476723 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.000020 0.011833 -0.000029 Ang= -1.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.591927643 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0016 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 -0.023115226 -0.006167101 0.002391341 2 1 0.005302591 0.001303323 0.003642403 3 1 0.002459390 -0.005810814 -0.003274877 4 6 -0.005301757 0.019060861 0.009868308 5 1 -0.002153899 -0.001780767 0.000626546 6 6 0.031798122 -0.006380201 0.006197361 7 1 -0.009982576 -0.007350132 -0.004158201 8 1 0.002808590 0.007118137 -0.005158320 9 6 -0.031801752 -0.006400871 -0.006177071 10 1 -0.002805566 0.007119069 0.005156844 11 1 0.009983442 -0.007342674 0.004153609 12 6 0.005304493 0.019071802 -0.009889646 13 1 0.002141568 -0.001785432 -0.000624840 14 6 0.023115523 -0.006138339 -0.002386664 15 1 -0.002456947 -0.005817237 0.003278434 16 1 -0.005295997 0.001300379 -0.003645228 ------------------------------------------------------------------- Cartesian Forces: Max 0.031801752 RMS 0.010237513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016227739 RMS 0.004136925 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04021 0.00196 0.01499 0.02320 0.02470 Eigenvalues --- 0.03031 0.04385 0.04433 0.05554 0.05986 Eigenvalues --- 0.06223 0.06595 0.06834 0.06848 0.07078 Eigenvalues --- 0.07376 0.07905 0.08207 0.08519 0.08982 Eigenvalues --- 0.09049 0.09725 0.09996 0.13246 0.13867 Eigenvalues --- 0.14257 0.14620 0.17689 0.27225 0.36109 Eigenvalues --- 0.36479 0.36483 0.36493 0.36499 0.36500 Eigenvalues --- 0.36603 0.36684 0.36699 0.36699 0.36702 Eigenvalues --- 0.41238 0.47289 Eigenvectors required to have negative eigenvalues: R10 R5 D16 D36 D19 1 -0.53732 0.50128 -0.21852 -0.21846 -0.18953 D35 A14 A17 D2 D39 1 -0.18947 0.15723 0.15718 0.11674 0.11667 RFO step: Lambda0=2.010749736D-02 Lambda=-1.25234967D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.05091996 RMS(Int)= 0.00296106 Iteration 2 RMS(Cart)= 0.00369406 RMS(Int)= 0.00088929 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00088929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03242 0.00035 0.00000 -0.00191 -0.00191 2.03051 R2 2.03012 0.00031 0.00000 -0.00201 -0.00201 2.02811 R3 2.67808 0.00898 0.00000 -0.02671 -0.02612 2.65196 R4 4.59343 0.00152 0.00000 -0.01690 -0.01662 4.57681 R5 3.58048 -0.01568 0.00000 0.13150 0.13058 3.71106 R6 2.03505 0.00021 0.00000 -0.00057 -0.00057 2.03448 R7 2.58875 -0.00923 0.00000 0.02018 0.01976 2.60851 R8 2.02574 -0.00039 0.00000 0.00220 0.00220 2.02794 R9 2.03832 0.00013 0.00000 -0.00070 -0.00070 2.03762 R10 4.26488 0.01623 0.00000 -0.22050 -0.22052 4.04436 R11 2.03831 0.00013 0.00000 -0.00069 -0.00069 2.03762 R12 2.02575 -0.00039 0.00000 0.00220 0.00220 2.02795 R13 2.58877 -0.00923 0.00000 0.02018 0.01976 2.60853 R14 4.59351 0.00151 0.00000 -0.01706 -0.01679 4.57672 R15 2.03505 0.00021 0.00000 -0.00058 -0.00058 2.03446 R16 2.67808 0.00899 0.00000 -0.02673 -0.02614 2.65195 R17 2.03012 0.00031 0.00000 -0.00201 -0.00201 2.02811 R18 2.03241 0.00035 0.00000 -0.00190 -0.00190 2.03051 A1 1.97323 -0.00044 0.00000 0.01068 0.00975 1.98298 A2 2.13983 -0.00137 0.00000 0.01040 0.00936 2.14918 A3 1.83109 0.00007 0.00000 -0.02798 -0.02659 1.80450 A4 1.98496 -0.00094 0.00000 0.01635 0.01655 2.00151 A5 1.76779 0.00213 0.00000 -0.01971 -0.02035 1.74744 A6 1.68663 0.00225 0.00000 -0.01139 -0.01219 1.67444 A7 2.03280 -0.00114 0.00000 0.00577 0.00616 2.03897 A8 2.11897 0.00128 0.00000 -0.00852 -0.00845 2.11052 A9 2.03026 0.00052 0.00000 0.00863 0.00801 2.03828 A10 2.20478 0.00185 0.00000 -0.02458 -0.02755 2.17722 A11 1.98603 0.00034 0.00000 -0.00044 -0.00019 1.98585 A12 1.82930 -0.00203 0.00000 0.02957 0.02866 1.85796 A13 1.98930 0.00011 0.00000 -0.00849 -0.00852 1.98079 A14 1.49522 -0.00458 0.00000 0.07067 0.07241 1.56763 A15 1.82035 0.00219 0.00000 -0.03741 -0.03738 1.78297 A16 1.82036 0.00219 0.00000 -0.03749 -0.03746 1.78289 A17 1.49527 -0.00459 0.00000 0.07062 0.07236 1.56763 A18 1.82928 -0.00203 0.00000 0.02964 0.02873 1.85801 A19 1.98936 0.00011 0.00000 -0.00852 -0.00855 1.98081 A20 1.98605 0.00034 0.00000 -0.00038 -0.00012 1.98593 A21 2.20469 0.00186 0.00000 -0.02459 -0.02756 2.17712 A22 2.03018 0.00053 0.00000 0.00869 0.00807 2.03825 A23 2.11902 0.00127 0.00000 -0.00864 -0.00856 2.11045 A24 2.03277 -0.00114 0.00000 0.00585 0.00624 2.03901 A25 1.68657 0.00226 0.00000 -0.01138 -0.01218 1.67439 A26 1.76779 0.00212 0.00000 -0.01973 -0.02037 1.74742 A27 1.83119 0.00006 0.00000 -0.02801 -0.02662 1.80457 A28 1.98489 -0.00094 0.00000 0.01634 0.01654 2.00142 A29 2.13983 -0.00137 0.00000 0.01048 0.00943 2.14926 A30 1.97327 -0.00044 0.00000 0.01065 0.00972 1.98299 D1 -0.61648 -0.00118 0.00000 0.06150 0.06217 -0.55431 D2 3.01047 -0.00278 0.00000 0.04576 0.04679 3.05727 D3 -3.09649 0.00329 0.00000 -0.00148 -0.00149 -3.09798 D4 0.53046 0.00170 0.00000 -0.01722 -0.01686 0.51360 D5 1.34626 0.00004 0.00000 0.02217 0.02349 1.36976 D6 -1.30997 -0.00155 0.00000 0.00643 0.00812 -1.30185 D7 -2.53707 -0.00393 0.00000 -0.06321 -0.06283 -2.59990 D8 1.72387 -0.00406 0.00000 -0.07264 -0.07242 1.65145 D9 -0.33229 -0.00446 0.00000 -0.06606 -0.06598 -0.39828 D10 -0.48099 -0.00353 0.00000 -0.06974 -0.06920 -0.55019 D11 -2.50323 -0.00365 0.00000 -0.07917 -0.07880 -2.58203 D12 1.72379 -0.00405 0.00000 -0.07259 -0.07236 1.65143 D13 1.54134 -0.00341 0.00000 -0.06028 -0.05960 1.48175 D14 -0.48090 -0.00353 0.00000 -0.06972 -0.06919 -0.55009 D15 -2.53706 -0.00393 0.00000 -0.06313 -0.06275 -2.59982 D16 -0.99879 0.00722 0.00000 -0.03332 -0.03216 -1.03095 D17 2.64732 0.00197 0.00000 0.04462 0.04461 2.69194 D18 0.66963 0.00040 0.00000 0.07189 0.07241 0.74204 D19 2.62749 0.00607 0.00000 -0.04830 -0.04705 2.58044 D20 -0.00957 0.00082 0.00000 0.02964 0.02972 0.02015 D21 -1.98727 -0.00076 0.00000 0.05691 0.05752 -1.92975 D22 -2.24190 -0.00541 0.00000 -0.07417 -0.07495 -2.31685 D23 2.05750 -0.00447 0.00000 -0.08160 -0.08121 1.97628 D24 -0.14980 -0.00494 0.00000 -0.07831 -0.07982 -0.22962 D25 -0.03453 -0.00494 0.00000 -0.07744 -0.07633 -0.11086 D26 -2.01832 -0.00400 0.00000 -0.08487 -0.08259 -2.10091 D27 2.05758 -0.00447 0.00000 -0.08158 -0.08120 1.97638 D28 1.94920 -0.00588 0.00000 -0.06997 -0.07002 1.87918 D29 -0.03459 -0.00494 0.00000 -0.07739 -0.07628 -0.11087 D30 -2.24189 -0.00541 0.00000 -0.07411 -0.07489 -2.31677 D31 -1.98708 -0.00076 0.00000 0.05692 0.05753 -1.92954 D32 0.66965 0.00040 0.00000 0.07197 0.07249 0.74214 D33 -0.00938 0.00081 0.00000 0.02963 0.02971 0.02033 D34 2.64735 0.00197 0.00000 0.04467 0.04466 2.69201 D35 2.62766 0.00607 0.00000 -0.04827 -0.04702 2.58065 D36 -0.99880 0.00722 0.00000 -0.03322 -0.03206 -1.03086 D37 -1.30996 -0.00156 0.00000 0.00635 0.00803 -1.30192 D38 0.53044 0.00169 0.00000 -0.01733 -0.01697 0.51346 D39 3.01041 -0.00278 0.00000 0.04568 0.04671 3.05712 D40 1.34609 0.00004 0.00000 0.02214 0.02347 1.36956 D41 -3.09670 0.00329 0.00000 -0.00153 -0.00154 -3.09824 D42 -0.61673 -0.00118 0.00000 0.06147 0.06215 -0.55458 Item Value Threshold Converged? Maximum Force 0.016228 0.000450 NO RMS Force 0.004137 0.000300 NO Maximum Displacement 0.134623 0.001800 NO RMS Displacement 0.051543 0.001200 NO Predicted change in Energy= 2.241163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840994 -1.156714 -0.506768 2 1 0 1.160895 -2.181327 -0.458006 3 1 0 0.478408 -0.865058 -1.473871 4 6 0 1.451568 -0.126720 0.225164 5 1 0 1.864952 -0.390858 1.183503 6 6 0 1.068716 1.188393 0.053972 7 1 0 1.112291 1.721977 -0.876093 8 1 0 1.252529 1.810400 0.915351 9 6 0 -1.068743 1.188328 -0.054034 10 1 0 -1.252514 1.810401 -0.915372 11 1 0 -1.112360 1.721822 0.876083 12 6 0 -1.451585 -0.126797 -0.225230 13 1 0 -1.864784 -0.390953 -1.183635 14 6 0 -0.841025 -1.156705 0.506817 15 1 0 -0.478443 -0.864850 1.473862 16 1 0 -1.160899 -2.181338 0.458255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074498 0.000000 3 H 1.073229 1.797313 0.000000 4 C 1.403357 2.184633 2.092583 0.000000 5 H 2.119442 2.529036 3.034634 1.076601 0.000000 6 C 2.421943 3.409638 2.626677 1.380364 2.098539 7 H 2.914938 3.925932 2.729817 2.178430 3.045079 8 H 3.315953 4.222367 3.669567 2.066012 2.300544 9 C 3.057987 4.060671 2.937006 2.856443 3.554137 10 H 3.654245 4.686962 3.235134 3.516436 4.355389 11 H 3.743506 4.709783 3.839893 3.227155 3.663647 12 C 2.529014 3.331716 2.414333 2.937882 3.612987 13 H 2.892365 3.589806 2.408227 3.612855 4.417495 14 C 1.963808 2.447124 2.397725 2.529068 2.892531 15 H 2.397706 2.855286 3.099144 2.414338 2.408418 16 H 2.447182 2.496049 2.855351 3.331782 3.589927 6 7 8 9 10 6 C 0.000000 7 H 1.073141 0.000000 8 H 1.078264 1.799098 0.000000 9 C 2.140186 2.391123 2.591329 0.000000 10 H 2.591261 2.366784 3.102707 1.078262 0.000000 11 H 2.391131 2.831818 2.366873 1.073144 1.799112 12 C 2.856500 3.227235 3.516517 1.380373 2.066073 13 H 3.554071 3.663609 4.355380 2.098525 2.300608 14 C 3.058049 3.743621 3.654255 2.421898 3.315971 15 H 2.936936 3.839843 3.234990 2.626492 3.669413 16 H 4.060753 4.709962 4.686955 3.409630 4.222466 11 12 13 14 15 11 H 0.000000 12 C 2.178384 0.000000 13 H 3.045061 1.076592 0.000000 14 C 2.914773 1.403349 2.119454 0.000000 15 H 2.729480 2.092521 3.034602 1.073229 0.000000 16 H 3.925761 2.184671 2.529176 1.074500 1.797316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821686 -1.136182 0.537211 2 1 0 -1.142963 -2.160856 0.500208 3 1 0 -0.424016 -0.844431 1.490396 4 6 0 -1.458822 -0.106323 -0.171914 5 1 0 -1.906940 -0.370566 -1.114483 6 6 0 -1.070211 1.208866 -0.014872 7 1 0 -1.079832 1.742469 0.916153 8 1 0 -1.285532 1.830814 -0.868962 9 6 0 1.069768 1.209205 0.014865 10 1 0 1.284810 1.831337 0.868890 11 1 0 1.079227 1.742682 -0.916237 12 6 0 1.458865 -0.105843 0.171968 13 1 0 1.906899 -0.369894 1.114620 14 6 0 0.822126 -1.135886 -0.537231 15 1 0 0.424353 -0.844126 -1.490370 16 1 0 1.143756 -2.160457 -0.500381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6527159 3.9142231 2.5125030 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 231.7943741550 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000006 0.012877 -0.000064 Ang= -1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724605. 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) = -231.590555587 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0016 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 -0.008854512 0.000413392 0.000757185 2 1 0.003742941 0.000961749 0.004240011 3 1 0.000994136 -0.005445769 -0.002720001 4 6 -0.004780902 0.004354558 0.005772624 5 1 -0.000941024 -0.001259039 0.000261110 6 6 0.014743102 0.001251009 0.004776542 7 1 -0.006156437 -0.006544782 -0.003673369 8 1 0.002918699 0.006260128 -0.004918002 9 6 -0.014746899 0.001248754 -0.004765628 10 1 -0.002920910 0.006253571 0.004916746 11 1 0.006155395 -0.006539354 0.003668940 12 6 0.004788746 0.004378248 -0.005781391 13 1 0.000929622 -0.001264247 -0.000261458 14 6 0.008861685 0.000419213 -0.000751884 15 1 -0.000994501 -0.005450227 0.002724942 16 1 -0.003739142 0.000962796 -0.004246366 ------------------------------------------------------------------- Cartesian Forces: Max 0.014746899 RMS 0.005147210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007881589 RMS 0.002433428 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04955 0.00728 0.01446 0.02325 0.02460 Eigenvalues --- 0.03103 0.04386 0.04500 0.05758 0.05981 Eigenvalues --- 0.06011 0.06655 0.06871 0.06995 0.07033 Eigenvalues --- 0.07299 0.07945 0.08429 0.08622 0.08957 Eigenvalues --- 0.09081 0.09615 0.10069 0.13269 0.13719 Eigenvalues --- 0.14299 0.14617 0.17734 0.27066 0.36162 Eigenvalues --- 0.36479 0.36483 0.36492 0.36499 0.36500 Eigenvalues --- 0.36619 0.36682 0.36699 0.36699 0.36700 Eigenvalues --- 0.41386 0.47326 Eigenvectors required to have negative eigenvalues: R10 R5 D16 D36 D19 1 -0.56883 0.49411 -0.18687 -0.18682 -0.17602 D35 A14 A17 D2 D39 1 -0.17594 0.16874 0.16871 0.12833 0.12832 RFO step: Lambda0=3.913675153D-03 Lambda=-1.43033786D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09514969 RMS(Int)= 0.00506088 Iteration 2 RMS(Cart)= 0.00588616 RMS(Int)= 0.00140708 Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00140704 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03051 0.00039 0.00000 -0.00005 -0.00005 2.03045 R2 2.02811 0.00064 0.00000 0.00344 0.00344 2.03155 R3 2.65196 0.00150 0.00000 -0.03206 -0.03060 2.62136 R4 4.57681 0.00153 0.00000 -0.00038 -0.00036 4.57645 R5 3.71106 -0.00721 0.00000 0.09059 0.08938 3.80044 R6 2.03448 0.00018 0.00000 0.00029 0.00029 2.03477 R7 2.60851 -0.00084 0.00000 0.03176 0.03121 2.63972 R8 2.02794 -0.00032 0.00000 0.00110 0.00110 2.02905 R9 2.03762 0.00018 0.00000 -0.00041 -0.00041 2.03721 R10 4.04436 0.00788 0.00000 -0.21334 -0.21341 3.83096 R11 2.03762 0.00018 0.00000 -0.00043 -0.00043 2.03719 R12 2.02795 -0.00032 0.00000 0.00110 0.00110 2.02905 R13 2.60853 -0.00086 0.00000 0.03169 0.03114 2.63967 R14 4.57672 0.00153 0.00000 -0.00037 -0.00035 4.57637 R15 2.03446 0.00019 0.00000 0.00032 0.00032 2.03479 R16 2.65195 0.00151 0.00000 -0.03203 -0.03057 2.62138 R17 2.02811 0.00064 0.00000 0.00345 0.00345 2.03156 R18 2.03051 0.00039 0.00000 -0.00008 -0.00008 2.03043 A1 1.98298 -0.00014 0.00000 0.00849 0.00758 1.99057 A2 2.14918 -0.00142 0.00000 -0.01770 -0.01862 2.13057 A3 1.80450 -0.00002 0.00000 -0.03014 -0.02756 1.77694 A4 2.00151 0.00019 0.00000 0.03591 0.03705 2.03856 A5 1.74744 0.00047 0.00000 -0.02046 -0.02169 1.72575 A6 1.67444 0.00197 0.00000 0.00497 0.00244 1.67687 A7 2.03897 -0.00031 0.00000 0.00741 0.00780 2.04677 A8 2.11052 0.00074 0.00000 0.00002 -0.00066 2.10986 A9 2.03828 0.00012 0.00000 0.01333 0.01218 2.05046 A10 2.17722 0.00087 0.00000 -0.04613 -0.04740 2.12983 A11 1.98585 0.00055 0.00000 0.02344 0.02433 2.01018 A12 1.85796 -0.00148 0.00000 0.01534 0.01144 1.86940 A13 1.98079 -0.00010 0.00000 -0.01244 -0.01323 1.96756 A14 1.56763 -0.00246 0.00000 0.05942 0.06284 1.63046 A15 1.78297 0.00175 0.00000 -0.01746 -0.01694 1.76603 A16 1.78289 0.00176 0.00000 -0.01736 -0.01684 1.76605 A17 1.56763 -0.00246 0.00000 0.05945 0.06287 1.63050 A18 1.85801 -0.00149 0.00000 0.01524 0.01135 1.86936 A19 1.98081 -0.00010 0.00000 -0.01242 -0.01321 1.96760 A20 1.98593 0.00054 0.00000 0.02332 0.02421 2.01014 A21 2.17712 0.00087 0.00000 -0.04602 -0.04729 2.12983 A22 2.03825 0.00012 0.00000 0.01337 0.01222 2.05047 A23 2.11045 0.00074 0.00000 0.00006 -0.00063 2.10983 A24 2.03901 -0.00031 0.00000 0.00738 0.00777 2.04678 A25 1.67439 0.00198 0.00000 0.00503 0.00250 1.67689 A26 1.74742 0.00047 0.00000 -0.02043 -0.02166 1.72576 A27 1.80457 -0.00002 0.00000 -0.03018 -0.02759 1.77698 A28 2.00142 0.00019 0.00000 0.03597 0.03711 2.03853 A29 2.14926 -0.00143 0.00000 -0.01779 -0.01871 2.13055 A30 1.98299 -0.00014 0.00000 0.00849 0.00759 1.99058 D1 -0.55431 -0.00002 0.00000 0.09559 0.09644 -0.45786 D2 3.05727 -0.00130 0.00000 0.04402 0.04586 3.10312 D3 -3.09798 0.00246 0.00000 0.04297 0.04303 -3.05495 D4 0.51360 0.00118 0.00000 -0.00859 -0.00756 0.50604 D5 1.36976 0.00091 0.00000 0.05549 0.05799 1.42775 D6 -1.30185 -0.00037 0.00000 0.00393 0.00740 -1.29445 D7 -2.59990 -0.00293 0.00000 -0.13284 -0.13228 -2.73218 D8 1.65145 -0.00372 0.00000 -0.16719 -0.16683 1.48461 D9 -0.39828 -0.00373 0.00000 -0.15917 -0.15927 -0.55755 D10 -0.55019 -0.00292 0.00000 -0.14087 -0.13985 -0.69005 D11 -2.58203 -0.00371 0.00000 -0.17522 -0.17440 -2.75643 D12 1.65143 -0.00372 0.00000 -0.16720 -0.16684 1.48459 D13 1.48175 -0.00213 0.00000 -0.10660 -0.10538 1.37636 D14 -0.55009 -0.00293 0.00000 -0.14095 -0.13993 -0.69003 D15 -2.59982 -0.00293 0.00000 -0.13293 -0.13237 -2.73219 D16 -1.03095 0.00501 0.00000 0.05407 0.05572 -0.97524 D17 2.69194 0.00257 0.00000 0.12208 0.12171 2.81365 D18 0.74204 0.00107 0.00000 0.12236 0.12293 0.86497 D19 2.58044 0.00384 0.00000 0.00404 0.00616 2.58660 D20 0.02015 0.00139 0.00000 0.07205 0.07216 0.09231 D21 -1.92975 -0.00010 0.00000 0.07233 0.07337 -1.85638 D22 -2.31685 -0.00420 0.00000 -0.18269 -0.18260 -2.49946 D23 1.97628 -0.00368 0.00000 -0.18226 -0.18195 1.79433 D24 -0.22962 -0.00339 0.00000 -0.15820 -0.15860 -0.38822 D25 -0.11086 -0.00448 0.00000 -0.20684 -0.20606 -0.31691 D26 -2.10091 -0.00396 0.00000 -0.20641 -0.20540 -2.30631 D27 1.97638 -0.00368 0.00000 -0.18236 -0.18205 1.79433 D28 1.87918 -0.00500 0.00000 -0.20731 -0.20675 1.67243 D29 -0.11087 -0.00448 0.00000 -0.20688 -0.20609 -0.31697 D30 -2.31677 -0.00420 0.00000 -0.18283 -0.18274 -2.49951 D31 -1.92954 -0.00010 0.00000 0.07225 0.07329 -1.85626 D32 0.74214 0.00107 0.00000 0.12234 0.12291 0.86505 D33 0.02033 0.00139 0.00000 0.07197 0.07207 0.09240 D34 2.69201 0.00256 0.00000 0.12206 0.12170 2.81371 D35 2.58065 0.00384 0.00000 0.00395 0.00606 2.58671 D36 -1.03086 0.00501 0.00000 0.05405 0.05569 -0.97517 D37 -1.30192 -0.00038 0.00000 0.00387 0.00735 -1.29457 D38 0.51346 0.00118 0.00000 -0.00857 -0.00754 0.50592 D39 3.05712 -0.00130 0.00000 0.04400 0.04583 3.10295 D40 1.36956 0.00091 0.00000 0.05552 0.05802 1.42759 D41 -3.09824 0.00247 0.00000 0.04308 0.04313 -3.05510 D42 -0.55458 -0.00001 0.00000 0.09565 0.09651 -0.45807 Item Value Threshold Converged? Maximum Force 0.007882 0.000450 NO RMS Force 0.002433 0.000300 NO Maximum Displacement 0.283823 0.001800 NO RMS Displacement 0.095487 0.001200 NO Predicted change in Energy=-9.648351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888600 -1.172693 -0.470674 2 1 0 1.218414 -2.183805 -0.317834 3 1 0 0.547209 -0.969458 -1.469616 4 6 0 1.428485 -0.107238 0.234699 5 1 0 1.847411 -0.318758 1.203801 6 6 0 1.013471 1.202754 -0.016216 7 1 0 1.061829 1.637492 -0.996802 8 1 0 1.235121 1.911634 0.765158 9 6 0 -1.013526 1.202746 0.016187 10 1 0 -1.235202 1.911577 -0.765208 11 1 0 -1.061927 1.637476 0.996775 12 6 0 -1.428460 -0.107238 -0.234742 13 1 0 -1.847263 -0.318807 -1.203896 14 6 0 -0.888564 -1.172641 0.470723 15 1 0 -0.547177 -0.969295 1.469649 16 1 0 -1.218419 -2.183744 0.317993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 H 1.075052 1.803263 0.000000 4 C 1.387164 2.159064 2.103511 0.000000 5 H 2.110069 2.487853 3.043204 1.076754 0.000000 6 C 2.421751 3.406136 2.654859 1.396880 2.121060 7 H 2.864255 3.884305 2.698995 2.166821 3.047410 8 H 3.340724 4.236246 3.710543 2.096335 2.354136 9 C 3.081855 4.069626 3.059734 2.779788 3.451139 10 H 3.756329 4.795053 3.460280 3.488646 4.284144 11 H 3.722232 4.640080 3.933002 3.134795 3.511974 12 C 2.561176 3.365260 2.484271 2.895256 3.584059 13 H 2.958324 3.696173 2.495485 3.583970 4.409946 14 C 2.011104 2.466502 2.422322 2.561154 2.958391 15 H 2.422330 2.790599 3.136393 2.484248 2.495582 16 H 2.466526 2.518418 2.790605 3.365252 3.696234 6 7 8 9 10 6 C 0.000000 7 H 1.073725 0.000000 8 H 1.078047 1.791560 0.000000 9 C 2.027256 2.349946 2.473842 0.000000 10 H 2.473853 2.324889 2.905945 1.078035 0.000000 11 H 2.349981 2.912849 2.324917 1.073726 1.791575 12 C 2.779723 3.134702 3.488597 1.396852 2.096272 13 H 3.451019 3.511810 4.284055 2.121048 2.354077 14 C 3.081777 3.722165 3.756259 2.421711 3.340671 15 H 3.059610 3.932889 3.460151 2.654769 3.710443 16 H 4.069570 4.640050 4.794991 3.406081 4.236185 11 12 13 14 15 11 H 0.000000 12 C 2.166797 0.000000 13 H 3.047417 1.076763 0.000000 14 C 2.864183 1.387174 2.110091 0.000000 15 H 2.698857 2.103509 3.043222 1.075057 0.000000 16 H 3.884194 2.159053 2.487887 1.074459 1.803265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882595 -1.155616 0.482568 2 1 0 -1.214773 -2.166617 0.334179 3 1 0 -0.527759 -0.952489 1.476835 4 6 0 -1.431536 -0.089982 -0.215508 5 1 0 -1.863502 -0.301366 -1.178899 6 6 0 -1.012748 1.219871 0.029799 7 1 0 -1.047794 1.654631 1.010941 8 1 0 -1.244623 1.928821 -0.748538 9 6 0 1.013632 1.219175 -0.029804 10 1 0 1.246015 1.927935 0.748538 11 1 0 1.049016 1.653882 -1.010958 12 6 0 1.431451 -0.090949 0.215549 13 1 0 1.863151 -0.302653 1.178998 14 6 0 0.881775 -1.156173 -0.482595 15 1 0 0.527082 -0.952718 -1.476852 16 1 0 1.213307 -2.167387 -0.334293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6048715 4.0203692 2.5162600 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 232.1589386151 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000003 0.011704 0.000262 Ang= -1.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724605. 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) = -231.601060246 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0016 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 0.006230783 0.003977828 -0.002764783 2 1 0.001275812 0.000589041 0.003436795 3 1 0.000738199 -0.004201877 0.000295236 4 6 -0.001214934 -0.000981296 0.002542577 5 1 -0.000306951 -0.000228151 -0.000273230 6 6 -0.001857061 0.003044442 0.001333785 7 1 -0.001503963 -0.004955044 -0.002837895 8 1 0.003042537 0.002760053 -0.003705287 9 6 0.001864431 0.003052803 -0.001334056 10 1 -0.003039361 0.002771654 0.003702542 11 1 0.001504507 -0.004953630 0.002835624 12 6 0.001215910 -0.001011471 -0.002537804 13 1 0.000303844 -0.000227874 0.000282030 14 6 -0.006240591 0.003988470 0.002761011 15 1 -0.000741087 -0.004203650 -0.000297416 16 1 -0.001272073 0.000578700 -0.003439128 ------------------------------------------------------------------- Cartesian Forces: Max 0.006240591 RMS 0.002765993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004510107 RMS 0.001653932 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05717 0.00503 0.01381 0.02313 0.02343 Eigenvalues --- 0.03160 0.04394 0.04476 0.05896 0.05943 Eigenvalues --- 0.06038 0.06683 0.06785 0.07052 0.07151 Eigenvalues --- 0.07301 0.08088 0.08495 0.08515 0.09015 Eigenvalues --- 0.09076 0.09397 0.10245 0.13283 0.13474 Eigenvalues --- 0.14527 0.14812 0.17584 0.26754 0.36146 Eigenvalues --- 0.36478 0.36483 0.36487 0.36497 0.36500 Eigenvalues --- 0.36615 0.36683 0.36697 0.36699 0.36699 Eigenvalues --- 0.41303 0.47376 Eigenvectors required to have negative eigenvalues: R10 R5 D16 D36 D19 1 -0.58097 0.47964 -0.17537 -0.17531 -0.17175 D35 A14 A17 D39 D2 1 -0.17160 0.16166 0.16160 0.13896 0.13881 RFO step: Lambda0=1.391866472D-04 Lambda=-1.09121590D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09715644 RMS(Int)= 0.00536534 Iteration 2 RMS(Cart)= 0.00568678 RMS(Int)= 0.00113351 Iteration 3 RMS(Cart)= 0.00002254 RMS(Int)= 0.00113326 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00033 0.00000 0.00204 0.00204 2.03249 R2 2.03155 -0.00130 0.00000 -0.00227 -0.00227 2.02929 R3 2.62136 -0.00200 0.00000 0.00234 0.00356 2.62492 R4 4.57645 -0.00009 0.00000 0.00164 0.00050 4.57694 R5 3.80044 0.00451 0.00000 0.02126 0.02134 3.82178 R6 2.03477 -0.00032 0.00000 -0.00196 -0.00196 2.03281 R7 2.63972 0.00197 0.00000 -0.00391 -0.00306 2.63666 R8 2.02905 0.00052 0.00000 0.00115 0.00115 2.03019 R9 2.03721 -0.00025 0.00000 -0.00218 -0.00218 2.03503 R10 3.83096 0.00139 0.00000 0.04603 0.04583 3.87679 R11 2.03719 -0.00024 0.00000 -0.00214 -0.00214 2.03505 R12 2.02905 0.00052 0.00000 0.00114 0.00114 2.03018 R13 2.63967 0.00199 0.00000 -0.00395 -0.00310 2.63657 R14 4.57637 -0.00008 0.00000 0.00133 0.00019 4.57656 R15 2.03479 -0.00033 0.00000 -0.00198 -0.00198 2.03281 R16 2.62138 -0.00202 0.00000 0.00223 0.00345 2.62483 R17 2.03156 -0.00131 0.00000 -0.00228 -0.00228 2.02928 R18 2.03043 0.00033 0.00000 0.00207 0.00207 2.03250 A1 1.99057 0.00000 0.00000 -0.00362 -0.00399 1.98657 A2 2.13057 -0.00035 0.00000 -0.01630 -0.01568 2.11489 A3 1.77694 0.00021 0.00000 -0.00340 -0.00153 1.77541 A4 2.03856 0.00005 0.00000 0.00526 0.00505 2.04361 A5 1.72575 -0.00116 0.00000 -0.00378 -0.00374 1.72202 A6 1.67687 0.00141 0.00000 0.03465 0.03195 1.70882 A7 2.04677 0.00079 0.00000 0.00752 0.00832 2.05508 A8 2.10986 -0.00005 0.00000 0.00232 0.00005 2.10992 A9 2.05046 -0.00057 0.00000 0.00376 0.00426 2.05473 A10 2.12983 -0.00029 0.00000 -0.02418 -0.02396 2.10587 A11 2.01018 -0.00084 0.00000 0.01184 0.01307 2.02325 A12 1.86940 0.00009 0.00000 -0.01854 -0.02327 1.84613 A13 1.96756 0.00039 0.00000 0.01059 0.01008 1.97764 A14 1.63046 0.00007 0.00000 0.00760 0.00880 1.63926 A15 1.76603 0.00120 0.00000 0.01590 0.01767 1.78370 A16 1.76605 0.00119 0.00000 0.01586 0.01764 1.78369 A17 1.63050 0.00007 0.00000 0.00758 0.00878 1.63928 A18 1.86936 0.00009 0.00000 -0.01846 -0.02320 1.84616 A19 1.96760 0.00038 0.00000 0.01051 0.01000 1.97760 A20 2.01014 -0.00084 0.00000 0.01189 0.01312 2.02326 A21 2.12983 -0.00029 0.00000 -0.02417 -0.02395 2.10588 A22 2.05047 -0.00057 0.00000 0.00387 0.00437 2.05484 A23 2.10983 -0.00005 0.00000 0.00219 -0.00008 2.10974 A24 2.04678 0.00079 0.00000 0.00759 0.00839 2.05517 A25 1.67689 0.00140 0.00000 0.03472 0.03203 1.70892 A26 1.72576 -0.00116 0.00000 -0.00378 -0.00374 1.72202 A27 1.77698 0.00021 0.00000 -0.00351 -0.00164 1.77534 A28 2.03853 0.00005 0.00000 0.00529 0.00508 2.04361 A29 2.13055 -0.00034 0.00000 -0.01628 -0.01566 2.11489 A30 1.99058 0.00000 0.00000 -0.00366 -0.00403 1.98655 D1 -0.45786 0.00079 0.00000 0.02900 0.02943 -0.42844 D2 3.10312 0.00047 0.00000 -0.00754 -0.00636 3.09676 D3 -3.05495 0.00136 0.00000 0.05944 0.05897 -2.99598 D4 0.50604 0.00104 0.00000 0.02290 0.02318 0.52922 D5 1.42775 0.00191 0.00000 0.04373 0.04435 1.47210 D6 -1.29445 0.00158 0.00000 0.00719 0.00856 -1.28589 D7 -2.73218 -0.00219 0.00000 -0.11143 -0.11193 -2.84412 D8 1.48461 -0.00234 0.00000 -0.12428 -0.12415 1.36046 D9 -0.55755 -0.00203 0.00000 -0.11823 -0.11827 -0.67582 D10 -0.69005 -0.00249 0.00000 -0.11742 -0.11775 -0.80780 D11 -2.75643 -0.00264 0.00000 -0.13027 -0.12997 -2.88640 D12 1.48459 -0.00234 0.00000 -0.12422 -0.12408 1.36050 D13 1.37636 -0.00234 0.00000 -0.10461 -0.10558 1.27078 D14 -0.69003 -0.00249 0.00000 -0.11746 -0.11780 -0.80782 D15 -2.73219 -0.00219 0.00000 -0.11141 -0.11191 -2.84410 D16 -0.97524 0.00175 0.00000 0.12512 0.12531 -0.84993 D17 2.81365 0.00284 0.00000 0.12322 0.12218 2.93583 D18 0.86497 0.00176 0.00000 0.10933 0.10869 0.97365 D19 2.58660 0.00111 0.00000 0.08763 0.08859 2.67519 D20 0.09231 0.00220 0.00000 0.08574 0.08546 0.17776 D21 -1.85638 0.00112 0.00000 0.07185 0.07197 -1.78441 D22 -2.49946 -0.00263 0.00000 -0.18645 -0.18600 -2.68545 D23 1.79433 -0.00322 0.00000 -0.20155 -0.20150 1.59284 D24 -0.38822 -0.00297 0.00000 -0.17315 -0.17271 -0.56092 D25 -0.31691 -0.00289 0.00000 -0.21487 -0.21481 -0.53172 D26 -2.30631 -0.00348 0.00000 -0.22998 -0.23031 -2.53662 D27 1.79433 -0.00322 0.00000 -0.20158 -0.20152 1.59281 D28 1.67243 -0.00229 0.00000 -0.19967 -0.19921 1.47322 D29 -0.31697 -0.00288 0.00000 -0.21478 -0.21471 -0.53168 D30 -2.49951 -0.00263 0.00000 -0.18638 -0.18593 -2.68544 D31 -1.85626 0.00112 0.00000 0.07177 0.07189 -1.78436 D32 0.86505 0.00176 0.00000 0.10940 0.10876 0.97381 D33 0.09240 0.00220 0.00000 0.08570 0.08541 0.17781 D34 2.81371 0.00284 0.00000 0.12332 0.12227 2.93598 D35 2.58671 0.00111 0.00000 0.08753 0.08849 2.67520 D36 -0.97517 0.00175 0.00000 0.12516 0.12535 -0.84982 D37 -1.29457 0.00159 0.00000 0.00708 0.00846 -1.28612 D38 0.50592 0.00104 0.00000 0.02284 0.02312 0.52904 D39 3.10295 0.00047 0.00000 -0.00757 -0.00640 3.09655 D40 1.42759 0.00191 0.00000 0.04377 0.04440 1.47198 D41 -3.05510 0.00137 0.00000 0.05953 0.05906 -2.99604 D42 -0.45807 0.00080 0.00000 0.02912 0.02954 -0.42854 Item Value Threshold Converged? Maximum Force 0.004510 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.308770 0.001800 NO RMS Displacement 0.098119 0.001200 NO Predicted change in Energy=-8.882029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923267 -1.186961 -0.412462 2 1 0 1.265175 -2.180505 -0.182740 3 1 0 0.641460 -1.051956 -1.439846 4 6 0 1.430872 -0.079582 0.254993 5 1 0 1.843191 -0.232116 1.236772 6 6 0 1.022273 1.210663 -0.084218 7 1 0 1.011520 1.529981 -1.109942 8 1 0 1.307079 1.990336 0.601855 9 6 0 -1.022314 1.210598 0.084192 10 1 0 -1.307149 1.990328 -0.601814 11 1 0 -1.011597 1.529856 1.109930 12 6 0 -1.430856 -0.079589 -0.255111 13 1 0 -1.843147 -0.232190 -1.236892 14 6 0 -0.923229 -1.186813 0.412488 15 1 0 -0.641410 -1.051643 1.439845 16 1 0 -1.265133 -2.180406 0.182948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075548 0.000000 3 H 1.073852 1.800822 0.000000 4 C 1.389046 2.152427 2.107407 0.000000 5 H 2.116120 2.478979 3.046405 1.075715 0.000000 6 C 2.422014 3.401284 2.664994 1.395260 2.121447 7 H 2.806429 3.832982 2.629103 2.151651 3.050202 8 H 3.357286 4.244204 3.723860 2.102427 2.372727 9 C 3.127337 4.099199 3.195306 2.777023 3.408956 10 H 3.886615 4.918163 3.708756 3.537713 4.271335 11 H 3.666398 4.541087 3.987444 3.047436 3.357149 12 C 2.606325 3.418724 2.577516 2.906836 3.601162 13 H 3.040447 3.816914 2.624210 3.601141 4.439381 14 C 2.022396 2.476051 2.428493 2.606253 3.040390 15 H 2.428491 2.746303 3.152519 2.577427 2.624140 16 H 2.475993 2.556597 2.746262 3.418640 3.816813 6 7 8 9 10 6 C 0.000000 7 H 1.074332 0.000000 8 H 1.076894 1.797090 0.000000 9 C 2.051511 2.380009 2.510386 0.000000 10 H 2.510376 2.417921 2.878022 1.076901 0.000000 11 H 2.380021 3.003471 2.417941 1.074328 1.797068 12 C 2.777012 3.047401 3.537693 1.395211 2.102394 13 H 3.408975 3.357155 4.271362 2.121477 2.372805 14 C 3.127233 3.666336 3.886440 2.421812 3.357146 15 H 3.195097 3.987277 3.708434 2.664698 3.723597 16 H 4.099141 4.541111 4.918013 3.401120 4.244130 11 12 13 14 15 11 H 0.000000 12 C 2.151611 0.000000 13 H 3.050222 1.075716 0.000000 14 C 2.806159 1.389000 2.116131 0.000000 15 H 2.628692 2.107366 3.046407 1.073851 0.000000 16 H 3.832704 2.152392 2.479031 1.075553 1.800812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920693 -1.174544 0.418939 2 1 0 -1.264511 -2.167983 0.191629 3 1 0 -0.631616 -1.039628 1.444313 4 6 0 -1.432652 -0.067008 -0.244923 5 1 0 -1.851921 -0.219413 -1.223773 6 6 0 -1.021283 1.223112 0.091406 7 1 0 -1.003209 1.542422 1.117029 8 1 0 -1.310678 2.002874 -0.592643 9 6 0 1.022067 1.222428 -0.091401 10 1 0 1.311963 2.002070 0.592584 11 1 0 1.004223 1.541694 -1.117037 12 6 0 1.432599 -0.067883 0.245014 13 1 0 1.851748 -0.220613 1.223866 14 6 0 0.919946 -1.174951 -0.418995 15 1 0 0.630940 -1.039692 -1.444342 16 1 0 1.263158 -2.168648 -0.191871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905250 3.9655171 2.4672419 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 231.1828957591 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000005 0.005018 -0.000019 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724525. 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) = -231.610058765 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.001508121 0.001890564 -0.000389084 2 1 0.000193774 0.000986028 0.002937753 3 1 -0.000672646 -0.002961517 -0.000388289 4 6 -0.003863771 0.003055492 0.001569339 5 1 -0.000280295 -0.000442244 0.000369811 6 6 0.002811965 -0.001661765 -0.000819184 7 1 -0.002274500 -0.003353876 -0.000932243 8 1 -0.000438494 0.002493911 -0.002488239 9 6 -0.002811339 -0.001600487 0.000800164 10 1 0.000443419 0.002492722 0.002489773 11 1 0.002275487 -0.003356498 0.000936209 12 6 0.003854279 0.003048905 -0.001567251 13 1 0.000281905 -0.000438731 -0.000366582 14 6 -0.001507939 0.001821830 0.000394664 15 1 0.000670884 -0.002960108 0.000389612 16 1 -0.000190848 0.000985774 -0.002936452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863771 RMS 0.001969449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229644 RMS 0.001121935 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05738 0.00408 0.01307 0.02302 0.02322 Eigenvalues --- 0.03218 0.04396 0.04501 0.05883 0.06073 Eigenvalues --- 0.06115 0.06806 0.06879 0.06904 0.07211 Eigenvalues --- 0.07469 0.08109 0.08324 0.08490 0.08897 Eigenvalues --- 0.09180 0.09195 0.10248 0.13278 0.13339 Eigenvalues --- 0.14670 0.14966 0.17288 0.26533 0.36138 Eigenvalues --- 0.36478 0.36483 0.36487 0.36497 0.36500 Eigenvalues --- 0.36613 0.36684 0.36697 0.36699 0.36699 Eigenvalues --- 0.41205 0.47407 Eigenvectors required to have negative eigenvalues: R10 R5 D16 D36 D19 1 -0.57957 0.47871 -0.17989 -0.17985 -0.17215 D35 A14 A17 D39 D2 1 -0.17199 0.16359 0.16353 0.14243 0.14226 RFO step: Lambda0=1.934204871D-05 Lambda=-7.86852647D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09729688 RMS(Int)= 0.00421255 Iteration 2 RMS(Cart)= 0.00491221 RMS(Int)= 0.00134194 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00134192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03249 -0.00022 0.00000 -0.00017 -0.00017 2.03232 R2 2.02929 0.00018 0.00000 0.00141 0.00141 2.03070 R3 2.62492 -0.00046 0.00000 -0.00804 -0.00638 2.61854 R4 4.57694 -0.00098 0.00000 -0.01164 -0.01268 4.56426 R5 3.82178 -0.00217 0.00000 -0.01979 -0.01981 3.80197 R6 2.03281 0.00029 0.00000 0.00060 0.00060 2.03341 R7 2.63666 -0.00122 0.00000 -0.00543 -0.00506 2.63160 R8 2.03019 -0.00008 0.00000 0.00020 0.00020 2.03040 R9 2.03503 0.00010 0.00000 -0.00071 -0.00071 2.03432 R10 3.87679 -0.00113 0.00000 -0.06557 -0.06583 3.81096 R11 2.03505 0.00010 0.00000 -0.00072 -0.00072 2.03433 R12 2.03018 -0.00008 0.00000 0.00021 0.00021 2.03040 R13 2.63657 -0.00120 0.00000 -0.00528 -0.00492 2.63165 R14 4.57656 -0.00095 0.00000 -0.01111 -0.01216 4.56440 R15 2.03281 0.00029 0.00000 0.00058 0.00058 2.03339 R16 2.62483 -0.00044 0.00000 -0.00790 -0.00624 2.61859 R17 2.02928 0.00018 0.00000 0.00142 0.00142 2.03070 R18 2.03250 -0.00022 0.00000 -0.00018 -0.00018 2.03232 A1 1.98657 0.00011 0.00000 0.00295 0.00232 1.98889 A2 2.11489 0.00017 0.00000 -0.01112 -0.01077 2.10412 A3 1.77541 -0.00050 0.00000 -0.01854 -0.01637 1.75904 A4 2.04361 0.00010 0.00000 0.02009 0.02064 2.06425 A5 1.72202 -0.00066 0.00000 -0.02257 -0.02293 1.69909 A6 1.70882 0.00041 0.00000 0.01866 0.01587 1.72469 A7 2.05508 -0.00008 0.00000 0.00654 0.00743 2.06252 A8 2.10992 0.00037 0.00000 0.00006 -0.00211 2.10781 A9 2.05473 -0.00011 0.00000 0.00618 0.00646 2.06119 A10 2.10587 0.00042 0.00000 -0.01169 -0.01173 2.09413 A11 2.02325 0.00049 0.00000 0.02276 0.02392 2.04717 A12 1.84613 -0.00051 0.00000 -0.02663 -0.03220 1.81394 A13 1.97764 0.00006 0.00000 0.00777 0.00728 1.98493 A14 1.63926 -0.00038 0.00000 0.01647 0.01852 1.65778 A15 1.78370 -0.00071 0.00000 -0.02073 -0.01869 1.76501 A16 1.78369 -0.00072 0.00000 -0.02072 -0.01868 1.76501 A17 1.63928 -0.00038 0.00000 0.01645 0.01850 1.65778 A18 1.84616 -0.00052 0.00000 -0.02671 -0.03226 1.81390 A19 1.97760 0.00006 0.00000 0.00779 0.00730 1.98490 A20 2.02326 0.00049 0.00000 0.02282 0.02398 2.04723 A21 2.10588 0.00042 0.00000 -0.01171 -0.01176 2.09412 A22 2.05484 -0.00011 0.00000 0.00603 0.00631 2.06115 A23 2.10974 0.00037 0.00000 0.00027 -0.00190 2.10785 A24 2.05517 -0.00007 0.00000 0.00644 0.00733 2.06250 A25 1.70892 0.00039 0.00000 0.01854 0.01574 1.72465 A26 1.72202 -0.00066 0.00000 -0.02258 -0.02293 1.69908 A27 1.77534 -0.00049 0.00000 -0.01850 -0.01632 1.75901 A28 2.04361 0.00010 0.00000 0.02008 0.02062 2.06423 A29 2.11489 0.00018 0.00000 -0.01105 -0.01070 2.10419 A30 1.98655 0.00011 0.00000 0.00295 0.00231 1.98887 D1 -0.42844 0.00090 0.00000 0.05631 0.05682 -0.37161 D2 3.09676 0.00039 0.00000 0.01792 0.01940 3.11616 D3 -2.99598 0.00013 0.00000 0.03240 0.03207 -2.96391 D4 0.52922 -0.00038 0.00000 -0.00598 -0.00536 0.52386 D5 1.47210 0.00063 0.00000 0.04255 0.04385 1.51595 D6 -1.28589 0.00013 0.00000 0.00416 0.00643 -1.27946 D7 -2.84412 -0.00186 0.00000 -0.12537 -0.12560 -2.96972 D8 1.36046 -0.00191 0.00000 -0.14542 -0.14520 1.21526 D9 -0.67582 -0.00169 0.00000 -0.13649 -0.13676 -0.81257 D10 -0.80780 -0.00209 0.00000 -0.13432 -0.13405 -0.94185 D11 -2.88640 -0.00213 0.00000 -0.15437 -0.15365 -3.04005 D12 1.36050 -0.00191 0.00000 -0.14543 -0.14521 1.21530 D13 1.27078 -0.00204 0.00000 -0.11422 -0.11440 1.15638 D14 -0.80782 -0.00208 0.00000 -0.13427 -0.13400 -0.94183 D15 -2.84410 -0.00186 0.00000 -0.12533 -0.12556 -2.96966 D16 -0.84993 0.00205 0.00000 0.12516 0.12574 -0.72419 D17 2.93583 0.00045 0.00000 0.09129 0.09005 3.02588 D18 0.97365 0.00141 0.00000 0.12220 0.12199 1.09564 D19 2.67519 0.00154 0.00000 0.08670 0.08813 2.76332 D20 0.17776 -0.00006 0.00000 0.05283 0.05245 0.23021 D21 -1.78441 0.00090 0.00000 0.08375 0.08438 -1.70003 D22 -2.68545 -0.00222 0.00000 -0.18559 -0.18477 -2.87022 D23 1.59284 -0.00206 0.00000 -0.19447 -0.19382 1.39902 D24 -0.56092 -0.00223 0.00000 -0.18104 -0.17949 -0.74042 D25 -0.53172 -0.00205 0.00000 -0.19897 -0.19904 -0.73076 D26 -2.53662 -0.00189 0.00000 -0.20785 -0.20809 -2.74471 D27 1.59281 -0.00206 0.00000 -0.19442 -0.19377 1.39904 D28 1.47322 -0.00222 0.00000 -0.19010 -0.19000 1.28322 D29 -0.53168 -0.00205 0.00000 -0.19898 -0.19905 -0.73073 D30 -2.68544 -0.00222 0.00000 -0.18555 -0.18473 -2.87017 D31 -1.78436 0.00090 0.00000 0.08371 0.08434 -1.70002 D32 0.97381 0.00141 0.00000 0.12204 0.12181 1.09562 D33 0.17781 -0.00006 0.00000 0.05279 0.05240 0.23022 D34 2.93598 0.00045 0.00000 0.09111 0.08987 3.02586 D35 2.67520 0.00154 0.00000 0.08675 0.08817 2.76338 D36 -0.84982 0.00205 0.00000 0.12507 0.12565 -0.72417 D37 -1.28612 0.00014 0.00000 0.00443 0.00668 -1.27943 D38 0.52904 -0.00038 0.00000 -0.00581 -0.00519 0.52386 D39 3.09655 0.00040 0.00000 0.01819 0.01967 3.11622 D40 1.47198 0.00064 0.00000 0.04267 0.04397 1.51595 D41 -2.99604 0.00013 0.00000 0.03243 0.03210 -2.96395 D42 -0.42854 0.00090 0.00000 0.05644 0.05695 -0.37158 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.317847 0.001800 NO RMS Displacement 0.097752 0.001200 NO Predicted change in Energy=-6.392785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941763 -1.195514 -0.353558 2 1 0 1.276958 -2.165951 -0.033397 3 1 0 0.696349 -1.141451 -1.398363 4 6 0 1.403625 -0.048780 0.272357 5 1 0 1.805192 -0.139267 1.266541 6 6 0 0.995852 1.211259 -0.158112 7 1 0 0.923532 1.422251 -1.209147 8 1 0 1.300167 2.057481 0.433657 9 6 0 -0.995885 1.211292 0.158048 10 1 0 -1.300171 2.057515 -0.433741 11 1 0 -0.923551 1.422333 1.209073 12 6 0 -1.403640 -0.048809 -0.272350 13 1 0 -1.805175 -0.139337 -1.266535 14 6 0 -0.941773 -1.195548 0.353612 15 1 0 -0.696356 -1.141441 1.398412 16 1 0 -1.276886 -2.166032 0.033498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075457 0.000000 3 H 1.074601 1.802730 0.000000 4 C 1.385671 2.142882 2.117893 0.000000 5 H 2.117992 2.465020 3.055425 1.076033 0.000000 6 C 2.415302 3.391184 2.676410 1.392581 2.123344 7 H 2.754098 3.792426 2.580694 2.142259 3.056909 8 H 3.366028 4.249243 3.735514 2.114961 2.403008 9 C 3.131922 4.075321 3.289601 2.712655 3.301333 10 H 3.951569 4.963823 3.892297 3.499367 4.166544 11 H 3.574120 4.388821 3.999473 2.908153 3.144508 12 C 2.611981 3.424178 2.621398 2.859623 3.559912 13 H 3.081348 3.889388 2.698006 3.559886 4.410355 14 C 2.011913 2.452392 2.399122 2.612005 3.081393 15 H 2.399115 2.644554 3.124352 2.621416 2.698051 16 H 2.452370 2.554719 2.644550 3.424171 3.889393 6 7 8 9 10 6 C 0.000000 7 H 1.074440 0.000000 8 H 1.076518 1.801160 0.000000 9 C 2.016674 2.365986 2.462489 0.000000 10 H 2.462487 2.439195 2.741193 1.076521 0.000000 11 H 2.365978 3.042943 2.439181 1.074441 1.801149 12 C 2.712634 2.908150 3.499354 1.392610 2.115031 13 H 3.301282 3.144470 4.166511 2.123343 2.403068 14 C 3.131928 3.574136 3.951569 2.415378 3.366124 15 H 3.289609 3.999489 3.892294 2.676485 3.735599 16 H 4.075309 4.388824 4.963808 3.391282 4.249377 11 12 13 14 15 11 H 0.000000 12 C 2.142279 0.000000 13 H 3.056912 1.076024 0.000000 14 C 2.754168 1.385699 2.117999 0.000000 15 H 2.580775 2.117910 3.055427 1.074600 0.000000 16 H 3.792517 2.142952 2.465090 1.075460 1.802718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940786 -1.188314 0.356215 2 1 0 -1.276879 -2.158758 0.037017 3 1 0 -0.692457 -1.134226 1.400330 4 6 0 -1.404386 -0.041594 -0.268438 5 1 0 -1.808726 -0.132104 -1.261496 6 6 0 -0.995406 1.218454 0.160858 7 1 0 -0.920152 1.429473 1.211682 8 1 0 -1.301366 2.064663 -0.430082 9 6 0 0.995441 1.218467 -0.160859 10 1 0 1.301383 2.064703 0.430056 11 1 0 0.920175 1.429480 -1.211684 12 6 0 1.404388 -0.041626 0.268433 13 1 0 1.808696 -0.132130 1.261495 14 6 0 0.940769 -1.188378 -0.356208 15 1 0 0.692437 -1.134297 -1.400321 16 1 0 1.276767 -2.158856 -0.037005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873606 4.0685749 2.4939210 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 232.1998125559 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000013 0.003190 -0.000148 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.616006972 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0016 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 0.000525467 0.000049894 -0.000193972 2 1 0.000457253 0.000725546 0.001666529 3 1 0.001424262 -0.001637777 0.000168013 4 6 0.004049873 0.002478925 -0.000793835 5 1 -0.000351008 -0.000315699 -0.000097200 6 6 -0.000286219 -0.000517648 0.000154430 7 1 0.000180593 -0.002004721 -0.000154997 8 1 0.000105254 0.001222199 -0.001879695 9 6 0.000289359 -0.000547141 -0.000150674 10 1 -0.000107955 0.001213375 0.001876189 11 1 -0.000181638 -0.002005689 0.000155340 12 6 -0.004044643 0.002481946 0.000806839 13 1 0.000347570 -0.000317237 0.000091068 14 6 -0.000520768 0.000077524 0.000188477 15 1 -0.001424572 -0.001636490 -0.000166081 16 1 -0.000462827 0.000732992 -0.001670431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049873 RMS 0.001314533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003339908 RMS 0.000886728 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05799 0.00436 0.01277 0.02290 0.02310 Eigenvalues --- 0.03281 0.04465 0.04478 0.05931 0.06067 Eigenvalues --- 0.06126 0.06778 0.06880 0.06946 0.07250 Eigenvalues --- 0.07632 0.07968 0.08151 0.08529 0.08861 Eigenvalues --- 0.09080 0.09158 0.10208 0.13109 0.13196 Eigenvalues --- 0.14806 0.15128 0.17037 0.26326 0.36124 Eigenvalues --- 0.36478 0.36483 0.36488 0.36497 0.36500 Eigenvalues --- 0.36610 0.36683 0.36697 0.36699 0.36699 Eigenvalues --- 0.41043 0.47430 Eigenvectors required to have negative eigenvalues: R10 R5 D16 D36 D19 1 -0.57837 0.47975 -0.17655 -0.17652 -0.16951 D35 A14 A17 D39 D2 1 -0.16935 0.16330 0.16323 0.14608 0.14587 RFO step: Lambda0=4.476427503D-06 Lambda=-4.39867023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08722770 RMS(Int)= 0.00330418 Iteration 2 RMS(Cart)= 0.00383762 RMS(Int)= 0.00100281 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00100281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03232 -0.00002 0.00000 0.00060 0.00060 2.03292 R2 2.03070 -0.00057 0.00000 -0.00147 -0.00147 2.02923 R3 2.61854 0.00057 0.00000 0.00708 0.00757 2.62611 R4 4.56426 -0.00021 0.00000 -0.00607 -0.00689 4.55737 R5 3.80197 0.00334 0.00000 0.03789 0.03816 3.84013 R6 2.03341 -0.00019 0.00000 -0.00084 -0.00084 2.03257 R7 2.63160 -0.00003 0.00000 -0.00352 -0.00263 2.62897 R8 2.03040 -0.00025 0.00000 -0.00103 -0.00103 2.02936 R9 2.03432 -0.00004 0.00000 -0.00091 -0.00091 2.03341 R10 3.81096 0.00267 0.00000 0.03842 0.03819 3.84915 R11 2.03433 -0.00005 0.00000 -0.00092 -0.00092 2.03341 R12 2.03040 -0.00025 0.00000 -0.00103 -0.00103 2.02937 R13 2.63165 -0.00005 0.00000 -0.00367 -0.00278 2.62887 R14 4.56440 -0.00024 0.00000 -0.00670 -0.00752 4.55688 R15 2.03339 -0.00019 0.00000 -0.00081 -0.00081 2.03258 R16 2.61859 0.00055 0.00000 0.00693 0.00742 2.62601 R17 2.03070 -0.00057 0.00000 -0.00146 -0.00146 2.02923 R18 2.03232 -0.00002 0.00000 0.00059 0.00059 2.03292 A1 1.98889 0.00009 0.00000 -0.00234 -0.00279 1.98610 A2 2.10412 -0.00024 0.00000 -0.01348 -0.01282 2.09130 A3 1.75904 0.00022 0.00000 -0.00217 -0.00061 1.75843 A4 2.06425 -0.00037 0.00000 -0.00125 -0.00147 2.06278 A5 1.69909 -0.00017 0.00000 -0.00458 -0.00370 1.69539 A6 1.72469 0.00091 0.00000 0.03802 0.03475 1.75944 A7 2.06252 0.00012 0.00000 0.00098 0.00144 2.06395 A8 2.10781 -0.00052 0.00000 -0.00706 -0.00858 2.09923 A9 2.06119 0.00014 0.00000 0.00268 0.00338 2.06456 A10 2.09413 0.00003 0.00000 -0.01739 -0.01681 2.07733 A11 2.04717 -0.00026 0.00000 0.01873 0.01919 2.06636 A12 1.81394 0.00037 0.00000 -0.01770 -0.02122 1.79272 A13 1.98493 -0.00005 0.00000 0.00110 0.00080 1.98573 A14 1.65778 0.00025 0.00000 0.01875 0.01921 1.67699 A15 1.76501 -0.00014 0.00000 -0.00529 -0.00323 1.76179 A16 1.76501 -0.00014 0.00000 -0.00536 -0.00330 1.76171 A17 1.65778 0.00024 0.00000 0.01874 0.01921 1.67698 A18 1.81390 0.00038 0.00000 -0.01756 -0.02109 1.79280 A19 1.98490 -0.00005 0.00000 0.00108 0.00078 1.98569 A20 2.04723 -0.00027 0.00000 0.01866 0.01912 2.06636 A21 2.09412 0.00003 0.00000 -0.01734 -0.01676 2.07736 A22 2.06115 0.00014 0.00000 0.00286 0.00355 2.06471 A23 2.10785 -0.00052 0.00000 -0.00734 -0.00886 2.09899 A24 2.06250 0.00012 0.00000 0.00113 0.00159 2.06409 A25 1.72465 0.00092 0.00000 0.03817 0.03491 1.75956 A26 1.69908 -0.00017 0.00000 -0.00460 -0.00372 1.69536 A27 1.75901 0.00022 0.00000 -0.00223 -0.00067 1.75834 A28 2.06423 -0.00037 0.00000 -0.00120 -0.00143 2.06281 A29 2.10419 -0.00025 0.00000 -0.01354 -0.01288 2.09131 A30 1.98887 0.00009 0.00000 -0.00236 -0.00281 1.98606 D1 -0.37161 -0.00013 0.00000 0.01882 0.01909 -0.35252 D2 3.11616 0.00067 0.00000 0.02924 0.03029 -3.13673 D3 -2.96391 0.00090 0.00000 0.05362 0.05274 -2.91117 D4 0.52386 0.00170 0.00000 0.06404 0.06394 0.58781 D5 1.51595 0.00066 0.00000 0.03694 0.03686 1.55281 D6 -1.27946 0.00146 0.00000 0.04735 0.04806 -1.23140 D7 -2.96972 -0.00118 0.00000 -0.11551 -0.11601 -3.08573 D8 1.21526 -0.00098 0.00000 -0.12223 -0.12218 1.09308 D9 -0.81257 -0.00108 0.00000 -0.11797 -0.11807 -0.93064 D10 -0.94185 -0.00109 0.00000 -0.11973 -0.12008 -1.06193 D11 -3.04005 -0.00088 0.00000 -0.12646 -0.12625 3.11688 D12 1.21530 -0.00098 0.00000 -0.12219 -0.12214 1.09316 D13 1.15638 -0.00130 0.00000 -0.11308 -0.11399 1.04239 D14 -0.94183 -0.00109 0.00000 -0.11981 -0.12016 -1.06198 D15 -2.96966 -0.00119 0.00000 -0.11554 -0.11605 -3.08571 D16 -0.72419 -0.00050 0.00000 0.06306 0.06280 -0.66139 D17 3.02588 0.00002 0.00000 0.05809 0.05674 3.08262 D18 1.09564 0.00006 0.00000 0.06734 0.06588 1.16152 D19 2.76332 0.00031 0.00000 0.07379 0.07438 2.83771 D20 0.23021 0.00082 0.00000 0.06882 0.06832 0.29853 D21 -1.70003 0.00087 0.00000 0.07807 0.07746 -1.62257 D22 -2.87022 -0.00155 0.00000 -0.15558 -0.15546 -3.02568 D23 1.39902 -0.00153 0.00000 -0.16054 -0.16065 1.23836 D24 -0.74042 -0.00175 0.00000 -0.14407 -0.14386 -0.88428 D25 -0.73076 -0.00133 0.00000 -0.17214 -0.17233 -0.90309 D26 -2.74471 -0.00132 0.00000 -0.17710 -0.17752 -2.92223 D27 1.39904 -0.00153 0.00000 -0.16063 -0.16073 1.23831 D28 1.28322 -0.00135 0.00000 -0.16714 -0.16710 1.11612 D29 -0.73073 -0.00133 0.00000 -0.17210 -0.17229 -0.90303 D30 -2.87017 -0.00155 0.00000 -0.15563 -0.15551 -3.02567 D31 -1.70002 0.00087 0.00000 0.07808 0.07749 -1.62254 D32 1.09562 0.00006 0.00000 0.06753 0.06608 1.16170 D33 0.23022 0.00082 0.00000 0.06881 0.06831 0.29853 D34 3.02586 0.00002 0.00000 0.05826 0.05691 3.08277 D35 2.76338 0.00030 0.00000 0.07371 0.07431 2.83768 D36 -0.72417 -0.00050 0.00000 0.06316 0.06290 -0.66127 D37 -1.27943 0.00146 0.00000 0.04711 0.04783 -1.23160 D38 0.52386 0.00170 0.00000 0.06388 0.06379 0.58764 D39 3.11622 0.00066 0.00000 0.02899 0.03005 -3.13691 D40 1.51595 0.00066 0.00000 0.03688 0.03681 1.55276 D41 -2.96395 0.00090 0.00000 0.05365 0.05277 -2.91118 D42 -0.37158 -0.00014 0.00000 0.01876 0.01903 -0.35255 Item Value Threshold Converged? Maximum Force 0.003340 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.294621 0.001800 NO RMS Displacement 0.086905 0.001200 NO Predicted change in Energy=-3.208687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971565 -1.202406 -0.297384 2 1 0 1.302223 -2.146892 0.097460 3 1 0 0.787315 -1.215652 -1.355197 4 6 0 1.419749 -0.018578 0.276105 5 1 0 1.808868 -0.053623 1.278229 6 6 0 0.993667 1.208012 -0.223242 7 1 0 0.872082 1.324931 -1.283804 8 1 0 1.315544 2.104178 0.277888 9 6 0 -0.993688 1.207894 0.223199 10 1 0 -1.315566 2.104114 -0.277834 11 1 0 -0.872104 1.324748 1.283770 12 6 0 -1.419756 -0.018596 -0.276251 13 1 0 -1.808911 -0.053691 -1.278367 14 6 0 -0.971543 -1.202260 0.297420 15 1 0 -0.787262 -1.215345 1.355234 16 1 0 -1.302185 -2.146833 -0.097230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 H 1.073822 1.800708 0.000000 4 C 1.389679 2.139030 2.119931 0.000000 5 H 2.122105 2.456151 3.054311 1.075590 0.000000 6 C 2.411658 3.384292 2.682918 1.391192 2.123838 7 H 2.714839 3.761178 2.542999 2.130322 3.056467 8 H 3.373834 4.254918 3.737281 2.125313 2.429024 9 C 3.153216 4.067137 3.396599 2.707713 3.249436 10 H 4.020500 5.006467 4.074760 3.506368 4.103566 11 H 3.505092 4.264658 4.021375 2.841215 3.014556 12 C 2.668384 3.475410 2.732807 2.892730 3.583525 13 H 3.164320 3.994189 2.845426 3.583554 4.429956 14 C 2.032107 2.470288 2.413484 2.668302 3.164180 15 H 2.413459 2.610694 3.134602 2.732703 2.845245 16 H 2.470211 2.611675 2.610669 3.475309 3.994003 6 7 8 9 10 6 C 0.000000 7 H 1.073893 0.000000 8 H 1.076035 1.800769 0.000000 9 C 2.036882 2.401219 2.477674 0.000000 10 H 2.477608 2.530792 2.689157 1.076034 0.000000 11 H 2.401211 3.103969 2.530833 1.073894 1.800744 12 C 2.707765 2.841259 3.506438 1.391137 2.125266 13 H 3.249558 3.014690 4.103724 2.123885 2.429110 14 C 3.153181 3.505128 4.020408 2.411399 3.373630 15 H 3.396461 4.021311 4.074518 2.682574 3.736954 16 H 4.067161 4.264802 5.006427 3.384086 4.254802 11 12 13 14 15 11 H 0.000000 12 C 2.130296 0.000000 13 H 3.056509 1.075597 0.000000 14 C 2.714506 1.389625 2.122146 0.000000 15 H 2.542513 2.119906 3.054351 1.073825 0.000000 16 H 3.760851 2.138987 2.456237 1.075774 1.800685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972801 -1.199471 0.293774 2 1 0 -1.302099 -2.143925 -0.102282 3 1 0 -0.792480 -1.212725 1.352265 4 6 0 -1.418716 -0.015600 -0.281390 5 1 0 -1.804117 -0.050614 -1.284951 6 6 0 -0.994351 1.210948 0.219519 7 1 0 -0.876690 1.327867 1.280524 8 1 0 -1.314262 2.107144 -0.282815 9 6 0 0.994648 1.210596 -0.219541 10 1 0 1.314767 2.106785 0.282671 11 1 0 0.877016 1.327449 -1.280558 12 6 0 1.418719 -0.015936 0.281503 13 1 0 1.804147 -0.051062 1.285058 14 6 0 0.972502 -1.199557 -0.293813 15 1 0 0.792148 -1.212635 -1.352302 16 1 0 1.301568 -2.144162 0.102075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913467 3.9902345 2.4593047 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 231.3013501428 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000006 0.003204 0.000054 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.618757334 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.000112551 0.001002639 0.000839836 2 1 -0.000203997 0.000476616 0.001154315 3 1 -0.000612501 -0.000955107 -0.000263808 4 6 -0.002438944 0.000554478 -0.000697330 5 1 0.000269200 -0.000030777 0.000036655 6 6 0.000634454 -0.001055938 0.000835079 7 1 -0.000927763 -0.000532168 -0.000201509 8 1 -0.000666424 0.000542317 -0.000352952 9 6 -0.000632245 -0.000974040 -0.000843750 10 1 0.000667152 0.000546886 0.000352978 11 1 0.000926254 -0.000537780 0.000199804 12 6 0.002431057 0.000552110 0.000702182 13 1 -0.000262147 -0.000029656 -0.000027209 14 6 0.000115350 0.000917908 -0.000841550 15 1 0.000608779 -0.000950013 0.000261403 16 1 0.000204324 0.000472524 -0.001154143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438944 RMS 0.000805680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338983 RMS 0.000506819 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05803 0.00478 0.01140 0.02297 0.02320 Eigenvalues --- 0.03325 0.04442 0.04596 0.05925 0.06043 Eigenvalues --- 0.06195 0.06782 0.06893 0.06995 0.07247 Eigenvalues --- 0.07810 0.07889 0.08023 0.08499 0.08769 Eigenvalues --- 0.09189 0.09222 0.10266 0.13118 0.13203 Eigenvalues --- 0.14711 0.15059 0.16938 0.26322 0.36189 Eigenvalues --- 0.36478 0.36483 0.36488 0.36497 0.36500 Eigenvalues --- 0.36634 0.36683 0.36699 0.36699 0.36699 Eigenvalues --- 0.41042 0.47442 Eigenvectors required to have negative eigenvalues: R10 R5 D16 D36 D19 1 -0.57808 0.48159 -0.17725 -0.17721 -0.16903 D35 A14 A17 D39 D2 1 -0.16885 0.16370 0.16362 0.14680 0.14657 RFO step: Lambda0=6.810592122D-07 Lambda=-1.20444785D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05198067 RMS(Int)= 0.00117014 Iteration 2 RMS(Cart)= 0.00134382 RMS(Int)= 0.00033419 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00033418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 -0.00006 0.00000 0.00034 0.00034 2.03325 R2 2.02923 0.00038 0.00000 0.00154 0.00154 2.03077 R3 2.62611 -0.00061 0.00000 -0.00169 -0.00128 2.62483 R4 4.55737 -0.00059 0.00000 0.00390 0.00364 4.56101 R5 3.84013 -0.00234 0.00000 -0.03765 -0.03774 3.80239 R6 2.03257 0.00013 0.00000 0.00069 0.00069 2.03326 R7 2.62897 -0.00068 0.00000 -0.00402 -0.00396 2.62501 R8 2.02936 0.00025 0.00000 0.00109 0.00109 2.03045 R9 2.03341 0.00009 0.00000 0.00002 0.00002 2.03343 R10 3.84915 -0.00195 0.00000 -0.04091 -0.04082 3.80833 R11 2.03341 0.00009 0.00000 0.00002 0.00002 2.03343 R12 2.02937 0.00024 0.00000 0.00108 0.00108 2.03044 R13 2.62887 -0.00066 0.00000 -0.00390 -0.00384 2.62503 R14 4.55688 -0.00055 0.00000 0.00452 0.00426 4.56114 R15 2.03258 0.00012 0.00000 0.00066 0.00066 2.03325 R16 2.62601 -0.00060 0.00000 -0.00156 -0.00116 2.62485 R17 2.02923 0.00037 0.00000 0.00153 0.00153 2.03077 R18 2.03292 -0.00005 0.00000 0.00033 0.00033 2.03325 A1 1.98610 0.00012 0.00000 0.00291 0.00278 1.98888 A2 2.09130 0.00013 0.00000 -0.01494 -0.01486 2.07644 A3 1.75843 -0.00021 0.00000 -0.00570 -0.00502 1.75341 A4 2.06278 0.00009 0.00000 0.01506 0.01531 2.07808 A5 1.69539 -0.00043 0.00000 -0.01267 -0.01276 1.68263 A6 1.75944 0.00001 0.00000 0.01271 0.01180 1.77125 A7 2.06395 -0.00011 0.00000 -0.00193 -0.00167 2.06228 A8 2.09923 0.00040 0.00000 0.00676 0.00628 2.10551 A9 2.06456 -0.00020 0.00000 -0.00120 -0.00113 2.06344 A10 2.07733 0.00013 0.00000 -0.00275 -0.00295 2.07437 A11 2.06636 0.00042 0.00000 0.01433 0.01461 2.08097 A12 1.79272 -0.00026 0.00000 -0.01849 -0.01964 1.77307 A13 1.98573 0.00001 0.00000 0.00210 0.00192 1.98765 A14 1.67699 -0.00033 0.00000 -0.00040 0.00001 1.67701 A15 1.76179 -0.00039 0.00000 -0.00476 -0.00429 1.75750 A16 1.76171 -0.00039 0.00000 -0.00465 -0.00417 1.75754 A17 1.67698 -0.00033 0.00000 -0.00036 0.00005 1.67703 A18 1.79280 -0.00027 0.00000 -0.01862 -0.01977 1.77303 A19 1.98569 0.00001 0.00000 0.00217 0.00199 1.98768 A20 2.06636 0.00042 0.00000 0.01432 0.01460 2.08096 A21 2.07736 0.00012 0.00000 -0.00281 -0.00302 2.07435 A22 2.06471 -0.00021 0.00000 -0.00139 -0.00131 2.06340 A23 2.09899 0.00041 0.00000 0.00708 0.00659 2.10558 A24 2.06409 -0.00012 0.00000 -0.00212 -0.00186 2.06223 A25 1.75956 -0.00001 0.00000 0.01258 0.01167 1.77123 A26 1.69536 -0.00042 0.00000 -0.01262 -0.01270 1.68266 A27 1.75834 -0.00020 0.00000 -0.00559 -0.00490 1.75344 A28 2.06281 0.00009 0.00000 0.01500 0.01524 2.07805 A29 2.09131 0.00013 0.00000 -0.01496 -0.01488 2.07643 A30 1.98606 0.00012 0.00000 0.00298 0.00285 1.98891 D1 -0.35252 0.00049 0.00000 0.03842 0.03861 -0.31391 D2 -3.13673 0.00025 0.00000 0.02744 0.02789 -3.10885 D3 -2.91117 -0.00018 0.00000 0.03170 0.03163 -2.87954 D4 0.58781 -0.00042 0.00000 0.02072 0.02091 0.60871 D5 1.55281 0.00028 0.00000 0.03403 0.03436 1.58717 D6 -1.23140 0.00005 0.00000 0.02304 0.02363 -1.20777 D7 -3.08573 -0.00071 0.00000 -0.08812 -0.08812 3.10934 D8 1.09308 -0.00067 0.00000 -0.10339 -0.10331 0.98977 D9 -0.93064 -0.00064 0.00000 -0.10177 -0.10181 -1.03245 D10 -1.06193 -0.00074 0.00000 -0.08986 -0.08974 -1.15167 D11 3.11688 -0.00071 0.00000 -0.10512 -0.10493 3.01195 D12 1.09316 -0.00068 0.00000 -0.10351 -0.10343 0.98973 D13 1.04239 -0.00077 0.00000 -0.07450 -0.07446 0.96793 D14 -1.06198 -0.00074 0.00000 -0.08977 -0.08965 -1.15163 D15 -3.08571 -0.00070 0.00000 -0.08815 -0.08815 3.10933 D16 -0.66139 0.00079 0.00000 0.05296 0.05308 -0.60831 D17 3.08262 -0.00019 0.00000 0.02809 0.02779 3.11041 D18 1.16152 0.00027 0.00000 0.03977 0.03978 1.20130 D19 2.83771 0.00053 0.00000 0.04212 0.04246 2.88017 D20 0.29853 -0.00045 0.00000 0.01725 0.01717 0.31570 D21 -1.62257 0.00002 0.00000 0.02893 0.02916 -1.59341 D22 -3.02568 -0.00035 0.00000 -0.07747 -0.07723 -3.10291 D23 1.23836 -0.00018 0.00000 -0.07864 -0.07844 1.15992 D24 -0.88428 -0.00014 0.00000 -0.07063 -0.07021 -0.95449 D25 -0.90309 -0.00039 0.00000 -0.08539 -0.08538 -0.98847 D26 -2.92223 -0.00023 0.00000 -0.08656 -0.08659 -3.00882 D27 1.23831 -0.00018 0.00000 -0.07855 -0.07835 1.15995 D28 1.11612 -0.00055 0.00000 -0.08432 -0.08428 1.03184 D29 -0.90303 -0.00039 0.00000 -0.08550 -0.08549 -0.98851 D30 -3.02567 -0.00034 0.00000 -0.07748 -0.07725 -3.10292 D31 -1.62254 0.00002 0.00000 0.02890 0.02912 -1.59342 D32 1.16170 0.00027 0.00000 0.03954 0.03954 1.20124 D33 0.29853 -0.00045 0.00000 0.01726 0.01718 0.31571 D34 3.08277 -0.00020 0.00000 0.02790 0.02760 3.11036 D35 2.83768 0.00054 0.00000 0.04214 0.04249 2.88017 D36 -0.66127 0.00079 0.00000 0.05279 0.05291 -0.60836 D37 -1.23160 0.00006 0.00000 0.02330 0.02388 -1.20772 D38 0.58764 -0.00041 0.00000 0.02094 0.02112 0.60876 D39 -3.13691 0.00026 0.00000 0.02765 0.02810 -3.10881 D40 1.55276 0.00029 0.00000 0.03409 0.03441 1.58717 D41 -2.91118 -0.00018 0.00000 0.03172 0.03165 -2.87953 D42 -0.35255 0.00049 0.00000 0.03844 0.03862 -0.31393 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.177759 0.001800 NO RMS Displacement 0.052073 0.001200 NO Predicted change in Energy=-6.983846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971358 -1.206009 -0.262003 2 1 0 1.296044 -2.126192 0.191333 3 1 0 0.809600 -1.275198 -1.322142 4 6 0 1.403316 -0.001142 0.277468 5 1 0 1.794209 -0.004733 1.279901 6 6 0 0.974535 1.207564 -0.256167 7 1 0 0.813707 1.278408 -1.316166 8 1 0 1.300314 2.127307 0.197502 9 6 0 -0.974549 1.207604 0.256120 10 1 0 -1.300351 2.127298 -0.197632 11 1 0 -0.813744 1.278511 1.316115 12 6 0 -1.403302 -0.001161 -0.277423 13 1 0 -1.794172 -0.004804 -1.279854 14 6 0 -0.971336 -1.206038 0.262049 15 1 0 -0.809605 -1.275198 1.322190 16 1 0 -1.296025 -2.126216 -0.191296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075952 0.000000 3 H 1.074638 1.803171 0.000000 4 C 1.389001 2.129499 2.129430 0.000000 5 H 2.120758 2.435927 3.058457 1.075956 0.000000 6 C 2.413582 3.378987 2.706956 1.389096 2.121564 7 H 2.703413 3.754532 2.553617 2.127100 3.057352 8 H 3.380880 4.253506 3.758611 2.132439 2.441539 9 C 3.143332 4.034103 3.440698 2.667539 3.191224 10 H 4.034320 4.998474 4.158533 3.473585 4.037940 11 H 3.442367 4.160330 4.014608 2.762545 2.906793 12 C 2.662876 3.467270 2.758903 2.860946 3.556592 13 H 3.182306 4.026676 2.897468 3.556571 4.407814 14 C 2.012137 2.447999 2.384571 2.662891 3.182357 15 H 2.384594 2.537082 3.100696 2.758928 2.897536 16 H 2.448021 2.620158 2.537066 3.467294 4.026743 6 7 8 9 10 6 C 0.000000 7 H 1.074469 0.000000 8 H 1.076046 1.802389 0.000000 9 C 2.015283 2.382216 2.454443 0.000000 10 H 2.454474 2.537907 2.630511 1.076046 0.000000 11 H 2.382235 3.094753 2.537911 1.074465 1.802402 12 C 2.667504 2.762501 3.473539 1.389104 2.132441 13 H 3.191162 2.906714 4.037861 2.121540 2.441500 14 C 3.143316 3.442327 4.034321 2.413652 3.380929 15 H 3.440708 4.014595 4.158572 2.707032 3.758680 16 H 4.034072 4.160260 4.998459 3.379036 4.253520 11 12 13 14 15 11 H 0.000000 12 C 2.127087 0.000000 13 H 3.057318 1.075947 0.000000 14 C 2.703493 1.389011 2.120728 0.000000 15 H 2.553720 2.129415 3.058417 1.074635 0.000000 16 H 3.754603 2.129503 2.435878 1.075951 1.803185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971772 -1.206006 0.260886 2 1 0 -1.296006 -2.126169 -0.192815 3 1 0 -0.811269 -1.275189 1.321216 4 6 0 -1.402986 -0.001110 -0.279116 5 1 0 -1.792698 -0.004685 -1.282009 6 6 0 -0.974725 1.207567 0.255001 7 1 0 -0.815139 1.278417 1.315187 8 1 0 -1.299887 2.127331 -0.199069 9 6 0 0.974960 1.207423 -0.254990 10 1 0 1.300310 2.127096 0.199128 11 1 0 0.815411 1.278324 -1.315175 12 6 0 1.402977 -0.001371 0.279080 13 1 0 1.792665 -0.005030 1.281972 14 6 0 0.971539 -1.206219 -0.260877 15 1 0 0.811050 -1.275385 -1.321207 16 1 0 1.295610 -2.126417 0.192867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847824 4.0697887 2.4849861 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 232.1050099227 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001026 -0.000012 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619228179 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0016 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 -0.000645637 0.000091660 0.000472952 2 1 0.000188524 -0.000042324 -0.000233620 3 1 0.000868463 0.000047503 0.000294602 4 6 0.003046898 0.000828032 -0.000717213 5 1 0.000085567 0.000032154 -0.000138081 6 6 -0.000179705 -0.000835859 -0.000529343 7 1 0.000897445 0.000148399 0.000084354 8 1 0.000006827 -0.000268213 0.000142790 9 6 0.000178842 -0.000858445 0.000532148 10 1 -0.000005628 -0.000268536 -0.000141842 11 1 -0.000894744 0.000152584 -0.000081754 12 6 -0.003046318 0.000824656 0.000711698 13 1 -0.000089927 0.000033199 0.000130103 14 6 0.000642700 0.000114551 -0.000468666 15 1 -0.000865396 0.000042798 -0.000292589 16 1 -0.000187911 -0.000042159 0.000234463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046898 RMS 0.000764786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272986 RMS 0.000463624 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05192 0.00513 0.00734 0.02291 0.02308 Eigenvalues --- 0.03311 0.04471 0.04591 0.05565 0.05937 Eigenvalues --- 0.06168 0.06802 0.06810 0.06992 0.07264 Eigenvalues --- 0.07814 0.07857 0.07965 0.08513 0.09057 Eigenvalues --- 0.09202 0.10222 0.10958 0.13168 0.13231 Eigenvalues --- 0.14777 0.15116 0.16943 0.26292 0.36141 Eigenvalues --- 0.36478 0.36483 0.36493 0.36499 0.36500 Eigenvalues --- 0.36616 0.36687 0.36699 0.36699 0.36723 Eigenvalues --- 0.40937 0.47444 Eigenvectors required to have negative eigenvalues: R10 R5 D19 D35 A14 1 0.61732 -0.45363 0.15630 0.15612 -0.15546 A17 D36 D16 D42 D1 1 -0.15543 0.14782 0.14766 -0.13890 -0.13886 RFO step: Lambda0=3.474112464D-06 Lambda=-1.92299029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649554 RMS(Int)= 0.00001969 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00001479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00001 0.00000 0.00006 0.00006 2.03331 R2 2.03077 -0.00042 0.00000 -0.00077 -0.00077 2.03000 R3 2.62483 0.00048 0.00000 0.00044 0.00045 2.62528 R4 4.56101 -0.00034 0.00000 -0.00269 -0.00272 4.55829 R5 3.80239 0.00201 0.00000 0.01626 0.01626 3.81865 R6 2.03326 -0.00010 0.00000 -0.00021 -0.00021 2.03305 R7 2.62501 -0.00017 0.00000 0.00033 0.00036 2.62537 R8 2.03045 -0.00021 0.00000 -0.00044 -0.00044 2.03001 R9 2.03343 -0.00017 0.00000 -0.00011 -0.00011 2.03332 R10 3.80833 0.00227 0.00000 0.01021 0.01020 3.81854 R11 2.03343 -0.00017 0.00000 -0.00011 -0.00011 2.03332 R12 2.03044 -0.00020 0.00000 -0.00043 -0.00043 2.03001 R13 2.62503 -0.00017 0.00000 0.00032 0.00034 2.62537 R14 4.56114 -0.00035 0.00000 -0.00282 -0.00284 4.55830 R15 2.03325 -0.00009 0.00000 -0.00019 -0.00019 2.03305 R16 2.62485 0.00048 0.00000 0.00042 0.00043 2.62528 R17 2.03077 -0.00042 0.00000 -0.00077 -0.00077 2.03000 R18 2.03325 -0.00001 0.00000 0.00006 0.00006 2.03332 A1 1.98888 -0.00006 0.00000 -0.00229 -0.00230 1.98658 A2 2.07644 -0.00010 0.00000 0.00101 0.00101 2.07745 A3 1.75341 0.00019 0.00000 0.00184 0.00183 1.75524 A4 2.07808 -0.00025 0.00000 -0.00354 -0.00357 2.07451 A5 1.68263 0.00012 0.00000 0.00061 0.00064 1.68327 A6 1.77125 0.00043 0.00000 0.00596 0.00595 1.77720 A7 2.06228 0.00017 0.00000 0.00069 0.00069 2.06296 A8 2.10551 -0.00047 0.00000 -0.00259 -0.00262 2.10288 A9 2.06344 0.00012 0.00000 -0.00049 -0.00048 2.06296 A10 2.07437 0.00009 0.00000 0.00041 0.00037 2.07474 A11 2.08097 -0.00044 0.00000 -0.00396 -0.00396 2.07701 A12 1.77307 0.00034 0.00000 0.00473 0.00473 1.77781 A13 1.98765 0.00001 0.00000 -0.00110 -0.00110 1.98655 A14 1.67701 0.00024 0.00000 0.00604 0.00603 1.68303 A15 1.75750 0.00004 0.00000 -0.00225 -0.00224 1.75526 A16 1.75754 0.00004 0.00000 -0.00229 -0.00228 1.75526 A17 1.67703 0.00024 0.00000 0.00602 0.00600 1.68303 A18 1.77303 0.00035 0.00000 0.00477 0.00477 1.77781 A19 1.98768 0.00001 0.00000 -0.00113 -0.00113 1.98655 A20 2.08096 -0.00044 0.00000 -0.00395 -0.00395 2.07701 A21 2.07435 0.00010 0.00000 0.00044 0.00040 2.07474 A22 2.06340 0.00013 0.00000 -0.00045 -0.00044 2.06296 A23 2.10558 -0.00048 0.00000 -0.00266 -0.00270 2.10288 A24 2.06223 0.00017 0.00000 0.00074 0.00074 2.06296 A25 1.77123 0.00043 0.00000 0.00598 0.00597 1.77720 A26 1.68266 0.00011 0.00000 0.00059 0.00061 1.68327 A27 1.75344 0.00019 0.00000 0.00182 0.00180 1.75524 A28 2.07805 -0.00024 0.00000 -0.00351 -0.00354 2.07451 A29 2.07643 -0.00010 0.00000 0.00102 0.00102 2.07745 A30 1.98891 -0.00007 0.00000 -0.00232 -0.00233 1.98658 D1 -0.31391 -0.00041 0.00000 -0.00236 -0.00236 -0.31628 D2 -3.10885 0.00016 0.00000 0.00542 0.00541 -3.10344 D3 -2.87954 0.00038 0.00000 0.00741 0.00739 -2.87215 D4 0.60871 0.00094 0.00000 0.01518 0.01516 0.62388 D5 1.58717 0.00006 0.00000 0.00419 0.00418 1.59135 D6 -1.20777 0.00062 0.00000 0.01197 0.01196 -1.19581 D7 3.10934 0.00002 0.00000 -0.00283 -0.00285 3.10649 D8 0.98977 0.00013 0.00000 -0.00085 -0.00085 0.98892 D9 -1.03245 0.00013 0.00000 0.00102 0.00102 -1.03143 D10 -1.15167 0.00003 0.00000 -0.00466 -0.00468 -1.15635 D11 3.01195 0.00014 0.00000 -0.00268 -0.00269 3.00927 D12 0.98973 0.00013 0.00000 -0.00081 -0.00081 0.98892 D13 0.96793 -0.00009 0.00000 -0.00668 -0.00672 0.96122 D14 -1.15163 0.00002 0.00000 -0.00469 -0.00472 -1.15635 D15 3.10933 0.00002 0.00000 -0.00283 -0.00284 3.10649 D16 -0.60831 -0.00099 0.00000 -0.01691 -0.01691 -0.62522 D17 3.11041 -0.00036 0.00000 -0.00788 -0.00788 3.10252 D18 1.20130 -0.00046 0.00000 -0.00665 -0.00665 1.19465 D19 2.88017 -0.00044 0.00000 -0.00936 -0.00937 2.87080 D20 0.31570 0.00019 0.00000 -0.00033 -0.00034 0.31536 D21 -1.59341 0.00009 0.00000 0.00091 0.00090 -1.59251 D22 -3.10291 -0.00019 0.00000 -0.00065 -0.00066 -3.10357 D23 1.15992 -0.00027 0.00000 -0.00057 -0.00057 1.15935 D24 -0.95449 -0.00053 0.00000 -0.00405 -0.00406 -0.95855 D25 -0.98847 0.00007 0.00000 0.00279 0.00280 -0.98567 D26 -3.00882 -0.00001 0.00000 0.00287 0.00289 -3.00593 D27 1.15995 -0.00027 0.00000 -0.00061 -0.00060 1.15936 D28 1.03184 0.00015 0.00000 0.00276 0.00276 1.03459 D29 -0.98851 0.00007 0.00000 0.00284 0.00285 -0.98567 D30 -3.10292 -0.00019 0.00000 -0.00064 -0.00064 -3.10357 D31 -1.59342 0.00009 0.00000 0.00091 0.00090 -1.59251 D32 1.20124 -0.00046 0.00000 -0.00659 -0.00659 1.19465 D33 0.31571 0.00019 0.00000 -0.00034 -0.00035 0.31536 D34 3.11036 -0.00036 0.00000 -0.00784 -0.00784 3.10252 D35 2.88017 -0.00044 0.00000 -0.00936 -0.00937 2.87080 D36 -0.60836 -0.00099 0.00000 -0.01686 -0.01686 -0.62522 D37 -1.20772 0.00062 0.00000 0.01192 0.01191 -1.19581 D38 0.60876 0.00094 0.00000 0.01513 0.01511 0.62388 D39 -3.10881 0.00016 0.00000 0.00539 0.00538 -3.10344 D40 1.58717 0.00006 0.00000 0.00419 0.00419 1.59135 D41 -2.87953 0.00038 0.00000 0.00740 0.00739 -2.87215 D42 -0.31393 -0.00041 0.00000 -0.00234 -0.00235 -0.31627 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.023323 0.001800 NO RMS Displacement 0.006496 0.001200 NO Predicted change in Energy=-9.466454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976526 -1.206028 -0.259321 2 1 0 1.301147 -2.126182 0.194198 3 1 0 0.819659 -1.276624 -1.319687 4 6 0 1.413048 -0.000305 0.275151 5 1 0 1.806512 -0.000865 1.276465 6 6 0 0.976817 1.206117 -0.258104 7 1 0 0.821096 1.278448 -1.318530 8 1 0 1.301236 2.125466 0.197197 9 6 0 -0.976830 1.206117 0.258055 10 1 0 -1.301256 2.125446 -0.197283 11 1 0 -0.821107 1.278493 1.318478 12 6 0 -1.413050 -0.000332 -0.275151 13 1 0 -1.806514 -0.000936 -1.276465 14 6 0 -0.976514 -1.206028 0.259368 15 1 0 -0.819645 -1.276580 1.319738 16 1 0 -1.301123 -2.126205 -0.194113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074229 1.801507 0.000000 4 C 1.389237 2.130358 2.127113 0.000000 5 H 2.121304 2.437964 3.056378 1.075845 0.000000 6 C 2.412145 3.378458 2.704747 1.389285 2.121344 7 H 2.705310 3.756368 2.555073 2.127308 3.056417 8 H 3.378268 4.251649 3.755937 2.130136 2.437500 9 C 3.146700 4.037013 3.446831 2.677175 3.200149 10 H 4.036193 5.000209 4.163190 3.479865 4.043680 11 H 3.448736 4.166507 4.022518 2.777644 2.922824 12 C 2.676570 3.479424 2.775782 2.879178 3.573946 13 H 3.198772 4.041915 2.919937 3.573947 4.423958 14 C 2.020743 2.457370 2.392622 2.676570 3.198771 15 H 2.392621 2.546845 3.107070 2.775781 2.919935 16 H 2.457369 2.631082 2.546846 3.479423 4.041913 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075987 1.801500 0.000000 9 C 2.020682 2.392360 2.457333 0.000000 10 H 2.457332 2.545383 2.632219 1.075987 0.000000 11 H 2.392359 3.106548 2.545382 1.074237 1.801499 12 C 2.677176 2.777647 3.479867 1.389286 2.130138 13 H 3.200151 2.922828 4.043682 2.121344 2.437502 14 C 3.146700 3.448737 4.036194 2.412146 3.378270 15 H 3.446831 4.022519 4.163190 2.704749 3.755939 16 H 4.037013 4.166509 5.000210 3.378460 4.251652 11 12 13 14 15 11 H 0.000000 12 C 2.127309 0.000000 13 H 3.056418 1.075845 0.000000 14 C 2.705312 1.389237 2.121304 0.000000 15 H 2.555074 2.127114 3.056378 1.074229 0.000000 16 H 3.756370 2.130360 2.437966 1.075984 1.801507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977015 -1.205982 0.257452 2 1 0 -1.300748 -2.126148 -0.196676 3 1 0 -0.822203 -1.276555 1.318122 4 6 0 -1.412513 -0.000275 -0.277889 5 1 0 -1.804035 -0.000858 -1.279963 6 6 0 -0.977327 1.206162 0.256186 7 1 0 -0.823662 1.278517 1.316910 8 1 0 -1.300872 2.125499 -0.199761 9 6 0 0.977316 1.206171 -0.256186 10 1 0 1.300850 2.125512 0.199761 11 1 0 0.823648 1.278524 -1.316910 12 6 0 1.412514 -0.000263 0.277889 13 1 0 1.804037 -0.000843 1.279963 14 6 0 0.977026 -1.205974 -0.257452 15 1 0 0.822213 -1.276549 -1.318121 16 1 0 1.300765 -2.126139 0.196676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910809 4.0331208 2.4716980 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 231.7581865652 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000164 -0.000050 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322276 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001366 0.000000977 0.000027216 2 1 -0.000001767 0.000009823 0.000020432 3 1 0.000001829 -0.000024261 -0.000004796 4 6 -0.000020684 -0.000001910 -0.000035276 5 1 0.000009131 -0.000001352 -0.000004809 6 6 -0.000022538 0.000011570 0.000029439 7 1 -0.000001096 -0.000003379 -0.000001024 8 1 -0.000002531 0.000008457 -0.000006453 9 6 0.000022583 0.000011133 -0.000029482 10 1 0.000002335 0.000008230 0.000006412 11 1 0.000000980 -0.000003415 0.000001001 12 6 0.000021070 -0.000001788 0.000035402 13 1 -0.000009131 -0.000001310 0.000004817 14 6 0.000001454 0.000001392 -0.000027189 15 1 -0.000001902 -0.000024234 0.000004774 16 1 0.000001635 0.000010067 -0.000020465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035402 RMS 0.000014875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026729 RMS 0.000007309 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05203 0.00522 0.00739 0.02294 0.02312 Eigenvalues --- 0.03307 0.04455 0.04580 0.05570 0.05931 Eigenvalues --- 0.06169 0.06762 0.06858 0.07016 0.07265 Eigenvalues --- 0.07794 0.07882 0.07983 0.08513 0.09081 Eigenvalues --- 0.09234 0.10260 0.11023 0.13192 0.13298 Eigenvalues --- 0.14737 0.15076 0.16954 0.26334 0.36162 Eigenvalues --- 0.36478 0.36483 0.36493 0.36499 0.36500 Eigenvalues --- 0.36623 0.36687 0.36699 0.36699 0.36725 Eigenvalues --- 0.40971 0.47444 Eigenvectors required to have negative eigenvalues: R10 R5 D19 D35 A14 1 0.61791 -0.45333 0.15630 0.15612 -0.15534 A17 D36 D16 D42 D1 1 -0.15531 0.14819 0.14804 -0.13871 -0.13866 RFO step: Lambda0=2.698403861D-09 Lambda=-4.63404608D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099113 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R2 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R3 2.62528 -0.00001 0.00000 0.00008 0.00008 2.62536 R4 4.55829 0.00001 0.00000 0.00056 0.00056 4.55886 R5 3.81865 -0.00002 0.00000 -0.00081 -0.00081 3.81784 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.62537 0.00000 0.00000 -0.00002 -0.00002 2.62534 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R10 3.81854 -0.00003 0.00000 -0.00051 -0.00051 3.81803 R11 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R12 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R13 2.62537 0.00000 0.00000 -0.00003 -0.00003 2.62534 R14 4.55830 0.00001 0.00000 0.00056 0.00056 4.55885 R15 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R16 2.62528 -0.00001 0.00000 0.00008 0.00008 2.62535 R17 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R18 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 A1 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A2 2.07745 0.00000 0.00000 -0.00048 -0.00048 2.07697 A3 1.75524 0.00000 0.00000 0.00006 0.00006 1.75530 A4 2.07451 0.00000 0.00000 0.00030 0.00030 2.07480 A5 1.68327 0.00000 0.00000 -0.00010 -0.00010 1.68317 A6 1.77720 0.00000 0.00000 0.00049 0.00049 1.77769 A7 2.06296 0.00000 0.00000 -0.00021 -0.00021 2.06275 A8 2.10288 0.00001 0.00000 0.00040 0.00040 2.10328 A9 2.06296 -0.00001 0.00000 -0.00019 -0.00019 2.06277 A10 2.07474 0.00000 0.00000 0.00002 0.00002 2.07477 A11 2.07701 0.00001 0.00000 0.00004 0.00004 2.07705 A12 1.77781 0.00000 0.00000 -0.00014 -0.00014 1.77767 A13 1.98655 0.00000 0.00000 -0.00006 -0.00006 1.98649 A14 1.68303 0.00000 0.00000 0.00004 0.00004 1.68307 A15 1.75526 0.00000 0.00000 0.00010 0.00010 1.75536 A16 1.75526 0.00000 0.00000 0.00011 0.00011 1.75536 A17 1.68303 0.00000 0.00000 0.00004 0.00004 1.68307 A18 1.77781 0.00000 0.00000 -0.00014 -0.00014 1.77767 A19 1.98655 0.00000 0.00000 -0.00006 -0.00006 1.98649 A20 2.07701 0.00001 0.00000 0.00004 0.00004 2.07705 A21 2.07474 0.00000 0.00000 0.00002 0.00002 2.07477 A22 2.06296 -0.00001 0.00000 -0.00019 -0.00019 2.06277 A23 2.10288 0.00001 0.00000 0.00040 0.00040 2.10328 A24 2.06296 0.00000 0.00000 -0.00021 -0.00021 2.06275 A25 1.77720 0.00000 0.00000 0.00049 0.00049 1.77769 A26 1.68327 0.00000 0.00000 -0.00010 -0.00010 1.68317 A27 1.75524 0.00000 0.00000 0.00006 0.00006 1.75530 A28 2.07451 0.00000 0.00000 0.00030 0.00030 2.07480 A29 2.07745 0.00000 0.00000 -0.00049 -0.00049 2.07696 A30 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 D1 -0.31628 0.00001 0.00000 0.00083 0.00083 -0.31544 D2 -3.10344 0.00001 0.00000 0.00088 0.00089 -3.10255 D3 -2.87215 0.00000 0.00000 0.00132 0.00132 -2.87083 D4 0.62388 0.00000 0.00000 0.00137 0.00137 0.62525 D5 1.59135 0.00001 0.00000 0.00103 0.00103 1.59238 D6 -1.19581 0.00001 0.00000 0.00108 0.00108 -1.19473 D7 3.10649 -0.00002 0.00000 -0.00220 -0.00220 3.10429 D8 0.98892 -0.00001 0.00000 -0.00261 -0.00261 0.98631 D9 -1.03143 -0.00001 0.00000 -0.00252 -0.00252 -1.03395 D10 -1.15635 -0.00002 0.00000 -0.00228 -0.00228 -1.15863 D11 3.00927 -0.00002 0.00000 -0.00269 -0.00269 3.00658 D12 0.98892 -0.00001 0.00000 -0.00261 -0.00261 0.98631 D13 0.96122 -0.00002 0.00000 -0.00187 -0.00187 0.95934 D14 -1.15635 -0.00002 0.00000 -0.00228 -0.00228 -1.15863 D15 3.10649 -0.00002 0.00000 -0.00220 -0.00220 3.10429 D16 -0.62522 0.00000 0.00000 0.00006 0.00006 -0.62516 D17 3.10252 0.00000 0.00000 0.00008 0.00008 3.10260 D18 1.19465 0.00000 0.00000 0.00002 0.00002 1.19468 D19 2.87080 0.00000 0.00000 0.00012 0.00012 2.87092 D20 0.31536 0.00000 0.00000 0.00014 0.00014 0.31550 D21 -1.59251 0.00000 0.00000 0.00008 0.00008 -1.59243 D22 -3.10357 0.00000 0.00000 -0.00075 -0.00075 -3.10432 D23 1.15935 0.00000 0.00000 -0.00072 -0.00072 1.15863 D24 -0.95855 0.00001 0.00000 -0.00072 -0.00072 -0.95927 D25 -0.98567 0.00000 0.00000 -0.00075 -0.00075 -0.98642 D26 -3.00593 0.00000 0.00000 -0.00072 -0.00072 -3.00665 D27 1.15936 0.00000 0.00000 -0.00072 -0.00072 1.15863 D28 1.03459 -0.00001 0.00000 -0.00079 -0.00079 1.03381 D29 -0.98567 0.00000 0.00000 -0.00076 -0.00076 -0.98642 D30 -3.10357 0.00000 0.00000 -0.00076 -0.00076 -3.10432 D31 -1.59251 0.00000 0.00000 0.00008 0.00008 -1.59243 D32 1.19465 0.00000 0.00000 0.00003 0.00003 1.19468 D33 0.31536 0.00000 0.00000 0.00014 0.00014 0.31550 D34 3.10252 0.00000 0.00000 0.00008 0.00008 3.10260 D35 2.87080 0.00000 0.00000 0.00011 0.00011 2.87092 D36 -0.62522 0.00000 0.00000 0.00006 0.00006 -0.62516 D37 -1.19581 0.00001 0.00000 0.00108 0.00108 -1.19473 D38 0.62388 0.00000 0.00000 0.00137 0.00137 0.62525 D39 -3.10344 0.00001 0.00000 0.00088 0.00088 -3.10255 D40 1.59135 0.00001 0.00000 0.00103 0.00103 1.59238 D41 -2.87215 0.00000 0.00000 0.00132 0.00132 -2.87083 D42 -0.31627 0.00001 0.00000 0.00083 0.00083 -0.31544 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003929 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-2.303227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976501 -1.206214 -0.258575 2 1 0 1.301161 -2.125708 0.196275 3 1 0 0.820298 -1.278243 -1.318959 4 6 0 1.413000 0.000008 0.274896 5 1 0 1.806844 0.000005 1.276066 6 6 0 0.976547 1.206228 -0.258602 7 1 0 0.820281 1.278174 -1.318977 8 1 0 1.301226 2.125774 0.196137 9 6 0 -0.976559 1.206229 0.258553 10 1 0 -1.301250 2.125751 -0.196223 11 1 0 -0.820294 1.278220 1.318925 12 6 0 -1.412999 -0.000017 -0.274896 13 1 0 -1.806843 -0.000066 -1.276066 14 6 0 -0.976488 -1.206213 0.258623 15 1 0 -0.820285 -1.278200 1.319010 16 1 0 -1.301140 -2.125727 -0.196192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074245 1.801488 0.000000 4 C 1.389278 2.130107 2.127345 0.000000 5 H 2.121215 2.437276 3.056361 1.075851 0.000000 6 C 2.412442 3.378474 2.705803 1.389272 2.121220 7 H 2.705742 3.756813 2.556418 2.127311 3.056349 8 H 3.378513 4.251481 3.756879 2.130159 2.437374 9 C 3.146704 4.036544 3.448165 2.676795 3.199632 10 H 4.036586 5.000150 4.165174 3.479639 4.043103 11 H 3.448100 4.165049 4.023118 2.776946 2.921905 12 C 2.676731 3.479544 2.776967 2.878983 3.573915 13 H 3.199545 4.042998 2.921891 3.573916 4.424038 14 C 2.020312 2.457039 2.392152 2.676732 3.199545 15 H 2.392153 2.545453 3.106508 2.776968 2.921892 16 H 2.457040 2.631729 2.545453 3.479545 4.042999 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075996 1.801472 0.000000 9 C 2.020414 2.392156 2.457187 0.000000 10 H 2.457188 2.545556 2.631887 1.075996 0.000000 11 H 2.392156 3.106447 2.545555 1.074240 1.801472 12 C 2.676794 2.776944 3.479638 1.389272 2.130156 13 H 3.199631 2.921903 4.043101 2.121219 2.437371 14 C 3.146704 3.448098 4.036586 2.412442 3.378512 15 H 3.448166 4.023118 4.165176 2.705804 3.756879 16 H 4.036543 4.165047 5.000149 3.378472 4.251478 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 3.056349 1.075851 0.000000 14 C 2.705743 1.389278 2.121215 0.000000 15 H 2.556420 2.127345 3.056361 1.074245 0.000000 16 H 3.756813 2.130106 2.437273 1.075993 1.801488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976985 -1.206214 0.256751 2 1 0 -1.300781 -2.125718 -0.198694 3 1 0 -0.822788 -1.278222 1.317430 4 6 0 -1.412478 -0.000004 -0.277568 5 1 0 -1.804426 -0.000029 -1.279482 6 6 0 -0.977038 1.206228 0.256729 7 1 0 -0.822778 1.278196 1.317397 8 1 0 -1.300859 2.125764 -0.198641 9 6 0 0.977043 1.206224 -0.256729 10 1 0 1.300871 2.125756 0.198642 11 1 0 0.822785 1.278193 -1.317397 12 6 0 1.412477 -0.000010 0.277568 13 1 0 1.804426 -0.000037 1.279482 14 6 0 0.976979 -1.206218 -0.256751 15 1 0 0.822782 -1.278226 -1.317430 16 1 0 1.300773 -2.125722 0.198695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905184 4.0339113 2.4716099 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 231.7594546955 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000035 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322464 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008154 0.000003490 -0.000010501 2 1 0.000000800 -0.000003703 -0.000006068 3 1 0.000001829 0.000003855 0.000002571 4 6 0.000002398 0.000018568 0.000016638 5 1 -0.000002393 0.000000588 0.000003225 6 6 0.000012093 -0.000018096 -0.000021655 7 1 0.000001093 -0.000001798 -0.000001897 8 1 -0.000003646 -0.000002865 0.000001231 9 6 -0.000012089 -0.000017890 0.000021629 10 1 0.000003793 -0.000002559 -0.000001184 11 1 -0.000001087 -0.000001825 0.000001862 12 6 -0.000002673 0.000018342 -0.000016682 13 1 0.000002469 0.000000616 -0.000003101 14 6 0.000008057 0.000003393 0.000010443 15 1 -0.000001818 0.000003885 -0.000002633 16 1 -0.000000671 -0.000004003 0.000006123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021655 RMS 0.000008838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010360 RMS 0.000003713 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05205 0.00412 0.00939 0.02294 0.02312 Eigenvalues --- 0.03305 0.04455 0.04578 0.05569 0.05931 Eigenvalues --- 0.06169 0.06761 0.06859 0.07017 0.07267 Eigenvalues --- 0.07792 0.07882 0.07983 0.08516 0.09081 Eigenvalues --- 0.09236 0.10261 0.11019 0.13192 0.13297 Eigenvalues --- 0.14738 0.15077 0.16957 0.26333 0.36160 Eigenvalues --- 0.36478 0.36483 0.36493 0.36499 0.36500 Eigenvalues --- 0.36623 0.36687 0.36699 0.36699 0.36725 Eigenvalues --- 0.40972 0.47444 Eigenvectors required to have negative eigenvalues: R10 R5 D19 D35 A14 1 -0.61709 0.45426 -0.15634 -0.15616 0.15488 A17 D36 D16 D42 D1 1 0.15485 -0.14800 -0.14784 0.13703 0.13699 RFO step: Lambda0=1.436713561D-09 Lambda=-3.79357452D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019410 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 R3 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R4 4.55886 -0.00001 0.00000 -0.00027 -0.00027 4.55858 R5 3.81784 0.00000 0.00000 0.00031 0.00031 3.81815 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62534 -0.00001 0.00000 -0.00002 -0.00002 2.62533 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 3.81803 0.00001 0.00000 0.00004 0.00004 3.81807 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.62534 -0.00001 0.00000 -0.00001 -0.00001 2.62533 R14 4.55885 -0.00001 0.00000 -0.00027 -0.00027 4.55858 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62535 0.00001 0.00000 -0.00002 -0.00002 2.62534 R17 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07697 0.00000 0.00000 0.00013 0.00013 2.07710 A3 1.75530 0.00000 0.00000 -0.00003 -0.00003 1.75527 A4 2.07480 0.00000 0.00000 -0.00007 -0.00007 2.07473 A5 1.68317 0.00000 0.00000 -0.00002 -0.00002 1.68314 A6 1.77769 0.00000 0.00000 -0.00006 -0.00006 1.77763 A7 2.06275 0.00000 0.00000 0.00010 0.00010 2.06286 A8 2.10328 0.00000 0.00000 -0.00018 -0.00018 2.10309 A9 2.06277 0.00000 0.00000 0.00008 0.00008 2.06285 A10 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07473 A11 2.07705 0.00000 0.00000 0.00004 0.00004 2.07710 A12 1.77767 0.00000 0.00000 -0.00010 -0.00010 1.77757 A13 1.98649 0.00000 0.00000 0.00004 0.00004 1.98653 A14 1.68307 0.00000 0.00000 0.00014 0.00014 1.68321 A15 1.75536 0.00000 0.00000 -0.00012 -0.00012 1.75524 A16 1.75536 0.00000 0.00000 -0.00013 -0.00013 1.75524 A17 1.68307 0.00000 0.00000 0.00014 0.00014 1.68321 A18 1.77767 0.00000 0.00000 -0.00010 -0.00010 1.77757 A19 1.98649 0.00000 0.00000 0.00004 0.00004 1.98653 A20 2.07705 0.00000 0.00000 0.00005 0.00005 2.07710 A21 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07473 A22 2.06277 0.00000 0.00000 0.00008 0.00008 2.06285 A23 2.10328 0.00000 0.00000 -0.00019 -0.00019 2.10309 A24 2.06275 0.00000 0.00000 0.00010 0.00010 2.06286 A25 1.77769 0.00000 0.00000 -0.00006 -0.00006 1.77763 A26 1.68317 0.00000 0.00000 -0.00002 -0.00002 1.68314 A27 1.75530 0.00000 0.00000 -0.00003 -0.00003 1.75527 A28 2.07480 0.00000 0.00000 -0.00007 -0.00007 2.07473 A29 2.07696 0.00000 0.00000 0.00014 0.00014 2.07710 A30 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -0.31544 0.00000 0.00000 -0.00011 -0.00011 -0.31555 D2 -3.10255 0.00000 0.00000 -0.00012 -0.00012 -3.10267 D3 -2.87083 0.00000 0.00000 -0.00021 -0.00021 -2.87104 D4 0.62525 0.00000 0.00000 -0.00022 -0.00022 0.62503 D5 1.59238 0.00000 0.00000 -0.00012 -0.00012 1.59226 D6 -1.19473 0.00000 0.00000 -0.00013 -0.00013 -1.19486 D7 3.10429 0.00000 0.00000 0.00017 0.00017 3.10446 D8 0.98631 0.00000 0.00000 0.00027 0.00027 0.98659 D9 -1.03395 0.00000 0.00000 0.00029 0.00029 -1.03366 D10 -1.15863 0.00000 0.00000 0.00016 0.00016 -1.15848 D11 3.00658 0.00000 0.00000 0.00026 0.00026 3.00683 D12 0.98631 0.00000 0.00000 0.00028 0.00028 0.98659 D13 0.95934 0.00000 0.00000 0.00006 0.00006 0.95940 D14 -1.15863 0.00000 0.00000 0.00016 0.00016 -1.15848 D15 3.10429 0.00000 0.00000 0.00018 0.00018 3.10446 D16 -0.62516 0.00000 0.00000 0.00024 0.00024 -0.62492 D17 3.10260 0.00000 0.00000 0.00014 0.00014 3.10274 D18 1.19468 0.00000 0.00000 0.00034 0.00034 1.19501 D19 2.87092 0.00000 0.00000 0.00022 0.00022 2.87114 D20 0.31550 0.00000 0.00000 0.00012 0.00012 0.31562 D21 -1.59243 0.00000 0.00000 0.00032 0.00032 -1.59211 D22 -3.10432 0.00000 0.00000 -0.00044 -0.00044 -3.10476 D23 1.15863 -0.00001 0.00000 -0.00049 -0.00049 1.15815 D24 -0.95927 -0.00001 0.00000 -0.00047 -0.00047 -0.95974 D25 -0.98642 0.00000 0.00000 -0.00045 -0.00045 -0.98688 D26 -3.00665 0.00000 0.00000 -0.00050 -0.00050 -3.00715 D27 1.15863 -0.00001 0.00000 -0.00049 -0.00049 1.15815 D28 1.03381 0.00000 0.00000 -0.00040 -0.00040 1.03340 D29 -0.98642 0.00000 0.00000 -0.00045 -0.00045 -0.98687 D30 -3.10432 0.00000 0.00000 -0.00044 -0.00044 -3.10476 D31 -1.59243 0.00000 0.00000 0.00032 0.00032 -1.59211 D32 1.19468 0.00000 0.00000 0.00034 0.00034 1.19501 D33 0.31550 0.00000 0.00000 0.00012 0.00012 0.31562 D34 3.10260 0.00000 0.00000 0.00014 0.00014 3.10274 D35 2.87092 0.00000 0.00000 0.00023 0.00023 2.87114 D36 -0.62516 0.00000 0.00000 0.00024 0.00024 -0.62492 D37 -1.19473 0.00000 0.00000 -0.00013 -0.00013 -1.19486 D38 0.62525 0.00000 0.00000 -0.00022 -0.00022 0.62503 D39 -3.10255 0.00000 0.00000 -0.00011 -0.00011 -3.10267 D40 1.59238 0.00000 0.00000 -0.00012 -0.00012 1.59226 D41 -2.87083 0.00000 0.00000 -0.00021 -0.00021 -2.87104 D42 -0.31544 0.00000 0.00000 -0.00010 -0.00010 -0.31555 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.824958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,6) 2.4124 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0203 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 2.4124 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8189 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0014 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5713 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8775 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4383 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8541 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.187 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.509 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1879 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8753 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0064 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8529 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8175 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4329 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5748 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5749 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.433 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8529 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8175 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0063 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8753 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1879 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.509 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.187 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8541 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4383 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5713 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8775 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0013 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8189 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.7632 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.4863 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.8241 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2368 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4528 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 177.8626 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5116 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -59.2411 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -66.3848 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 172.2642 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5115 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9663 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.3848 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.8625 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8191 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.766 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4499 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4915 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0766 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2395 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -177.8645 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 66.3848 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9619 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.5178 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -172.2684 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.3848 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 59.2327 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5179 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.8647 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2396 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4499 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0765 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.766 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.4914 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8191 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4529 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.8241 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7633 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2368 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4862 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976501 -1.206214 -0.258575 2 1 0 1.301161 -2.125708 0.196275 3 1 0 0.820298 -1.278243 -1.318959 4 6 0 1.413000 0.000008 0.274896 5 1 0 1.806844 0.000005 1.276066 6 6 0 0.976547 1.206228 -0.258602 7 1 0 0.820281 1.278174 -1.318977 8 1 0 1.301226 2.125774 0.196137 9 6 0 -0.976559 1.206229 0.258553 10 1 0 -1.301250 2.125751 -0.196223 11 1 0 -0.820294 1.278220 1.318925 12 6 0 -1.412999 -0.000017 -0.274896 13 1 0 -1.806843 -0.000066 -1.276066 14 6 0 -0.976488 -1.206213 0.258623 15 1 0 -0.820285 -1.278200 1.319010 16 1 0 -1.301140 -2.125727 -0.196192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074245 1.801488 0.000000 4 C 1.389278 2.130107 2.127345 0.000000 5 H 2.121215 2.437276 3.056361 1.075851 0.000000 6 C 2.412442 3.378474 2.705803 1.389272 2.121220 7 H 2.705742 3.756813 2.556418 2.127311 3.056349 8 H 3.378513 4.251481 3.756879 2.130159 2.437374 9 C 3.146704 4.036544 3.448165 2.676795 3.199632 10 H 4.036586 5.000150 4.165174 3.479639 4.043103 11 H 3.448100 4.165049 4.023118 2.776946 2.921905 12 C 2.676731 3.479544 2.776967 2.878983 3.573915 13 H 3.199545 4.042998 2.921891 3.573916 4.424038 14 C 2.020312 2.457039 2.392152 2.676732 3.199545 15 H 2.392153 2.545453 3.106508 2.776968 2.921892 16 H 2.457040 2.631729 2.545453 3.479545 4.042999 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075996 1.801472 0.000000 9 C 2.020414 2.392156 2.457187 0.000000 10 H 2.457188 2.545556 2.631887 1.075996 0.000000 11 H 2.392156 3.106447 2.545555 1.074240 1.801472 12 C 2.676794 2.776944 3.479638 1.389272 2.130156 13 H 3.199631 2.921903 4.043101 2.121219 2.437371 14 C 3.146704 3.448098 4.036586 2.412442 3.378512 15 H 3.448166 4.023118 4.165176 2.705804 3.756879 16 H 4.036543 4.165047 5.000149 3.378472 4.251478 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 3.056349 1.075851 0.000000 14 C 2.705743 1.389278 2.121215 0.000000 15 H 2.556420 2.127345 3.056361 1.074245 0.000000 16 H 3.756813 2.130106 2.437273 1.075993 1.801488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976985 -1.206214 0.256751 2 1 0 -1.300781 -2.125718 -0.198694 3 1 0 -0.822788 -1.278222 1.317430 4 6 0 -1.412478 -0.000004 -0.277568 5 1 0 -1.804426 -0.000029 -1.279482 6 6 0 -0.977038 1.206228 0.256729 7 1 0 -0.822778 1.278196 1.317397 8 1 0 -1.300859 2.125764 -0.198641 9 6 0 0.977043 1.206224 -0.256729 10 1 0 1.300871 2.125756 0.198642 11 1 0 0.822785 1.278193 -1.317397 12 6 0 1.412477 -0.000010 0.277568 13 1 0 1.804426 -0.000037 1.279482 14 6 0 0.976979 -1.206218 -0.256751 15 1 0 0.822782 -1.278226 -1.317430 16 1 0 1.300773 -2.125722 0.198695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905184 4.0339113 2.4716099 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34113 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57308 0.57358 0.88001 0.88840 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12134 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29577 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45969 1.48846 1.61270 1.62734 1.67686 Alpha virt. eigenvalues -- 1.77726 1.95846 2.00058 2.28247 2.30807 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373169 0.387640 0.397079 0.438423 -0.042387 -0.112819 2 H 0.387640 0.471769 -0.024076 -0.044490 -0.002380 0.003385 3 H 0.397079 -0.024076 0.474386 -0.049718 0.002274 0.000556 4 C 0.438423 -0.044490 -0.049718 5.303749 0.407694 0.438467 5 H -0.042387 -0.002380 0.002274 0.407694 0.468748 -0.042384 6 C -0.112819 0.003385 0.000556 0.438467 -0.042384 5.373138 7 H 0.000556 -0.000042 0.001854 -0.049726 0.002274 0.397080 8 H 0.003385 -0.000062 -0.000042 -0.044482 -0.002379 0.387641 9 C -0.018447 0.000187 0.000461 -0.055807 0.000217 0.093292 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010545 11 H 0.000461 -0.000011 -0.000005 -0.006389 0.000398 -0.021009 12 C -0.055819 0.001084 -0.006388 -0.052671 0.000010 -0.055807 13 H 0.000218 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093343 -0.010553 -0.021012 -0.055819 0.000218 -0.018447 15 H -0.021012 -0.000563 0.000959 -0.006388 0.000398 0.000461 16 H -0.010553 -0.000292 -0.000563 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000556 0.003385 -0.018447 0.000187 0.000461 -0.055819 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001084 3 H 0.001854 -0.000042 0.000461 -0.000011 -0.000005 -0.006388 4 C -0.049726 -0.044482 -0.055807 0.001084 -0.006389 -0.052671 5 H 0.002274 -0.002379 0.000217 -0.000016 0.000398 0.000010 6 C 0.397080 0.387641 0.093292 -0.010545 -0.021009 -0.055807 7 H 0.474395 -0.024079 -0.021009 -0.000563 0.000959 -0.006389 8 H -0.024079 0.471763 -0.010546 -0.000292 -0.000563 0.001084 9 C -0.021009 -0.010546 5.373138 0.387641 0.397081 0.438467 10 H -0.000563 -0.000292 0.387641 0.471763 -0.024079 -0.044482 11 H 0.000959 -0.000563 0.397081 -0.024079 0.474395 -0.049726 12 C -0.006389 0.001084 0.438467 -0.044482 -0.049726 5.303749 13 H 0.000398 -0.000016 -0.042384 -0.002379 0.002274 0.407694 14 C 0.000461 0.000187 -0.112819 0.003385 0.000556 0.438423 15 H -0.000005 -0.000011 0.000556 -0.000042 0.001854 -0.049718 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000042 -0.044490 13 14 15 16 1 C 0.000218 0.093343 -0.021012 -0.010553 2 H -0.000016 -0.010553 -0.000563 -0.000292 3 H 0.000398 -0.021012 0.000959 -0.000563 4 C 0.000010 -0.055819 -0.006388 0.001084 5 H 0.000004 0.000218 0.000398 -0.000016 6 C 0.000217 -0.018447 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042384 -0.112819 0.000556 0.003385 10 H -0.002379 0.003385 -0.000042 -0.000062 11 H 0.002274 0.000556 0.001854 -0.000042 12 C 0.407694 0.438423 -0.049718 -0.044490 13 H 0.468748 -0.042387 0.002274 -0.002380 14 C -0.042387 5.373169 0.397079 0.387640 15 H 0.002274 0.397079 0.474386 -0.024076 16 H -0.002380 0.387640 -0.024076 0.471770 Mulliken charges: 1 1 C -0.433424 2 H 0.218419 3 H 0.223848 4 C -0.225019 5 H 0.207328 6 C -0.433412 7 H 0.223847 8 H 0.218413 9 C -0.433412 10 H 0.218413 11 H 0.223847 12 C -0.225019 13 H 0.207328 14 C -0.433424 15 H 0.223848 16 H 0.218419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017691 6 C 0.008848 9 C 0.008848 12 C -0.017691 14 C 0.008843 Electronic spatial extent (au): = 569.8906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3744 YY= -35.6416 ZZ= -36.8771 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3228 ZZ= 2.0873 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6306 YYYY= -308.2450 ZZZZ= -86.4910 XXXY= 0.0001 XXXZ= 13.2406 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6540 ZZZY= 0.0000 XXYY= -111.4830 XXZZ= -73.4614 YYZZ= -68.8248 XXYZ= 0.0000 YYXZ= 4.0268 ZZXY= 0.0000 N-N= 2.317594546955D+02 E-N=-1.001859689714D+03 KE= 2.312267130147D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|MYH11|07-Nov-2014 |0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||d ) chair derivative||0,1|C,0.9765014056,-1.2062139046,-0.2585746785|H,1 .3011605964,-2.1257075985,0.1962754093|H,0.8202980079,-1.2782433369,-1 .3189587869|C,1.4130003945,0.0000084182,0.2748955187|H,1.8068438525,0. 0000045495,1.276065937|C,0.9765470141,1.2062283607,-0.2586015409|H,0.8 202809375,1.2781742039,-1.3189765682|H,1.3012264598,2.1257738938,0.196 1365222|C,-0.976559241,1.2062285918,0.2585529172|H,-1.3012502956,2.125 750823,-0.196223463|H,-0.8202943179,1.2782198068,1.3189250462|C,-1.412 9990726,-0.0000170894,-0.2748956355|H,-1.8068430392,-0.0000655377,-1.2 760660566|C,-0.9764882253,-1.2062133663,0.2586229763|H,-0.8202846322,- 1.2781997734,1.3190100253|H,-1.3011398445,-2.1257270409,-0.1961916227| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=4.378e-009|RM SF=8.838e-006|Dipole=-0.0000019,-0.0000284,-0.0000002|Quadrupole=-4.01 65052,2.4703902,1.546115,-0.0000042,1.5168332,-0.0000102|PG=C01 [X(C6H 10)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 04:14:33 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" ------------------- d) chair derivative ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9765014056,-1.2062139046,-0.2585746785 H,0,1.3011605964,-2.1257075985,0.1962754093 H,0,0.8202980079,-1.2782433369,-1.3189587869 C,0,1.4130003945,0.0000084182,0.2748955187 H,0,1.8068438525,0.0000045495,1.276065937 C,0,0.9765470141,1.2062283607,-0.2586015409 H,0,0.8202809375,1.2781742039,-1.3189765682 H,0,1.3012264598,2.1257738938,0.1961365222 C,0,-0.976559241,1.2062285918,0.2585529172 H,0,-1.3012502956,2.125750823,-0.196223463 H,0,-0.8202943179,1.2782198068,1.3189250462 C,0,-1.4129990726,-0.0000170894,-0.2748956355 H,0,-1.8068430392,-0.0000655377,-1.2760660566 C,0,-0.9764882253,-1.2062133663,0.2586229763 H,0,-0.8202846322,-1.2781997734,1.3190100253 H,0,-1.3011398445,-2.1257270409,-0.1961916227 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.4124 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0203 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.4124 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8189 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0014 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5713 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8775 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4383 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8541 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.187 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.509 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1879 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8753 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0064 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8529 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8175 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4329 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5748 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.5749 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.433 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8529 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8175 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0063 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8753 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1879 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.509 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.187 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8541 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4383 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5713 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8775 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0013 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8189 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0736 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.7632 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.4863 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.8241 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2368 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4528 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 177.8626 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.5116 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -59.2411 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -66.3848 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 172.2642 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.5115 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9663 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.3848 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.8625 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8191 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.766 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4499 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4915 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0766 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2395 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -177.8645 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 66.3848 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9619 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.5178 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -172.2684 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.3848 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 59.2327 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.5179 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.8647 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2396 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4499 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0765 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.766 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.4914 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8191 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4529 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.8241 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7633 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2368 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4862 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976501 -1.206214 -0.258575 2 1 0 1.301161 -2.125708 0.196275 3 1 0 0.820298 -1.278243 -1.318959 4 6 0 1.413000 0.000008 0.274896 5 1 0 1.806844 0.000005 1.276066 6 6 0 0.976547 1.206228 -0.258602 7 1 0 0.820281 1.278174 -1.318977 8 1 0 1.301226 2.125774 0.196137 9 6 0 -0.976559 1.206229 0.258553 10 1 0 -1.301250 2.125751 -0.196223 11 1 0 -0.820294 1.278220 1.318925 12 6 0 -1.412999 -0.000017 -0.274896 13 1 0 -1.806843 -0.000066 -1.276066 14 6 0 -0.976488 -1.206213 0.258623 15 1 0 -0.820285 -1.278200 1.319010 16 1 0 -1.301140 -2.125727 -0.196192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074245 1.801488 0.000000 4 C 1.389278 2.130107 2.127345 0.000000 5 H 2.121215 2.437276 3.056361 1.075851 0.000000 6 C 2.412442 3.378474 2.705803 1.389272 2.121220 7 H 2.705742 3.756813 2.556418 2.127311 3.056349 8 H 3.378513 4.251481 3.756879 2.130159 2.437374 9 C 3.146704 4.036544 3.448165 2.676795 3.199632 10 H 4.036586 5.000150 4.165174 3.479639 4.043103 11 H 3.448100 4.165049 4.023118 2.776946 2.921905 12 C 2.676731 3.479544 2.776967 2.878983 3.573915 13 H 3.199545 4.042998 2.921891 3.573916 4.424038 14 C 2.020312 2.457039 2.392152 2.676732 3.199545 15 H 2.392153 2.545453 3.106508 2.776968 2.921892 16 H 2.457040 2.631729 2.545453 3.479545 4.042999 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075996 1.801472 0.000000 9 C 2.020414 2.392156 2.457187 0.000000 10 H 2.457188 2.545556 2.631887 1.075996 0.000000 11 H 2.392156 3.106447 2.545555 1.074240 1.801472 12 C 2.676794 2.776944 3.479638 1.389272 2.130156 13 H 3.199631 2.921903 4.043101 2.121219 2.437371 14 C 3.146704 3.448098 4.036586 2.412442 3.378512 15 H 3.448166 4.023118 4.165176 2.705804 3.756879 16 H 4.036543 4.165047 5.000149 3.378472 4.251478 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 3.056349 1.075851 0.000000 14 C 2.705743 1.389278 2.121215 0.000000 15 H 2.556420 2.127345 3.056361 1.074245 0.000000 16 H 3.756813 2.130106 2.437273 1.075993 1.801488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976985 -1.206214 0.256751 2 1 0 -1.300781 -2.125718 -0.198694 3 1 0 -0.822788 -1.278222 1.317430 4 6 0 -1.412478 -0.000004 -0.277568 5 1 0 -1.804426 -0.000029 -1.279482 6 6 0 -0.977038 1.206228 0.256729 7 1 0 -0.822778 1.278196 1.317397 8 1 0 -1.300859 2.125764 -0.198641 9 6 0 0.977043 1.206224 -0.256729 10 1 0 1.300871 2.125756 0.198642 11 1 0 0.822785 1.278193 -1.317397 12 6 0 1.412477 -0.000010 0.277568 13 1 0 1.804426 -0.000037 1.279482 14 6 0 0.976979 -1.206218 -0.256751 15 1 0 0.822782 -1.278226 -1.317430 16 1 0 1.300773 -2.125722 0.198695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905184 4.0339113 2.4716099 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 231.7594546955 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\d) chair derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322464 A.U. after 1 cycles NFock= 1 Conv=0.55D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.34D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.15D-11 1.57D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.09D-12 4.56D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-14 8.12D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.13D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34113 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57308 0.57358 0.88001 0.88840 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12134 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29577 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45969 1.48846 1.61270 1.62734 1.67686 Alpha virt. eigenvalues -- 1.77726 1.95846 2.00058 2.28247 2.30807 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373169 0.387640 0.397079 0.438423 -0.042387 -0.112819 2 H 0.387640 0.471769 -0.024076 -0.044490 -0.002380 0.003385 3 H 0.397079 -0.024076 0.474386 -0.049718 0.002274 0.000556 4 C 0.438423 -0.044490 -0.049718 5.303749 0.407694 0.438467 5 H -0.042387 -0.002380 0.002274 0.407694 0.468748 -0.042384 6 C -0.112819 0.003385 0.000556 0.438467 -0.042384 5.373138 7 H 0.000556 -0.000042 0.001854 -0.049726 0.002274 0.397080 8 H 0.003385 -0.000062 -0.000042 -0.044482 -0.002379 0.387641 9 C -0.018447 0.000187 0.000461 -0.055807 0.000217 0.093292 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010545 11 H 0.000461 -0.000011 -0.000005 -0.006389 0.000398 -0.021009 12 C -0.055819 0.001084 -0.006388 -0.052671 0.000010 -0.055807 13 H 0.000218 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093343 -0.010553 -0.021012 -0.055819 0.000218 -0.018447 15 H -0.021012 -0.000563 0.000959 -0.006388 0.000398 0.000461 16 H -0.010553 -0.000292 -0.000563 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000556 0.003385 -0.018447 0.000187 0.000461 -0.055819 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001084 3 H 0.001854 -0.000042 0.000461 -0.000011 -0.000005 -0.006388 4 C -0.049726 -0.044482 -0.055807 0.001084 -0.006389 -0.052671 5 H 0.002274 -0.002379 0.000217 -0.000016 0.000398 0.000010 6 C 0.397080 0.387641 0.093292 -0.010545 -0.021009 -0.055807 7 H 0.474395 -0.024079 -0.021009 -0.000563 0.000959 -0.006389 8 H -0.024079 0.471763 -0.010546 -0.000292 -0.000563 0.001084 9 C -0.021009 -0.010546 5.373138 0.387641 0.397081 0.438467 10 H -0.000563 -0.000292 0.387641 0.471763 -0.024079 -0.044482 11 H 0.000959 -0.000563 0.397081 -0.024079 0.474395 -0.049726 12 C -0.006389 0.001084 0.438467 -0.044482 -0.049726 5.303749 13 H 0.000398 -0.000016 -0.042384 -0.002379 0.002274 0.407694 14 C 0.000461 0.000187 -0.112819 0.003385 0.000556 0.438423 15 H -0.000005 -0.000011 0.000556 -0.000042 0.001854 -0.049718 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000042 -0.044490 13 14 15 16 1 C 0.000218 0.093343 -0.021012 -0.010553 2 H -0.000016 -0.010553 -0.000563 -0.000292 3 H 0.000398 -0.021012 0.000959 -0.000563 4 C 0.000010 -0.055819 -0.006388 0.001084 5 H 0.000004 0.000218 0.000398 -0.000016 6 C 0.000217 -0.018447 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042384 -0.112819 0.000556 0.003385 10 H -0.002379 0.003385 -0.000042 -0.000062 11 H 0.002274 0.000556 0.001854 -0.000042 12 C 0.407694 0.438423 -0.049718 -0.044490 13 H 0.468748 -0.042387 0.002274 -0.002380 14 C -0.042387 5.373169 0.397079 0.387640 15 H 0.002274 0.397079 0.474386 -0.024076 16 H -0.002380 0.387640 -0.024076 0.471770 Mulliken charges: 1 1 C -0.433424 2 H 0.218419 3 H 0.223848 4 C -0.225019 5 H 0.207328 6 C -0.433412 7 H 0.223847 8 H 0.218413 9 C -0.433412 10 H 0.218413 11 H 0.223847 12 C -0.225019 13 H 0.207328 14 C -0.433424 15 H 0.223848 16 H 0.218419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017691 6 C 0.008848 9 C 0.008848 12 C -0.017691 14 C 0.008843 APT charges: 1 1 C 0.084236 2 H 0.018015 3 H -0.009724 4 C -0.212489 5 H 0.027434 6 C 0.084226 7 H -0.009725 8 H 0.018027 9 C 0.084226 10 H 0.018027 11 H -0.009725 12 C -0.212488 13 H 0.027434 14 C 0.084235 15 H -0.009724 16 H 0.018015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092527 4 C -0.185054 6 C 0.092528 9 C 0.092527 12 C -0.185054 14 C 0.092526 Electronic spatial extent (au): = 569.8906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3744 YY= -35.6416 ZZ= -36.8771 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3228 ZZ= 2.0873 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6306 YYYY= -308.2450 ZZZZ= -86.4910 XXXY= 0.0001 XXXZ= 13.2406 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6540 ZZZY= 0.0000 XXYY= -111.4830 XXZZ= -73.4614 YYZZ= -68.8248 XXYZ= 0.0000 YYXZ= 4.0268 ZZXY= 0.0000 N-N= 2.317594546955D+02 E-N=-1.001859689848D+03 KE= 2.312267130640D+02 Exact polarizability: 64.163 0.000 70.941 5.805 0.000 49.761 Approx polarizability: 63.870 0.000 69.191 7.400 0.000 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9612 -1.9249 -0.0007 -0.0007 -0.0006 1.5776 Low frequencies --- 2.3462 209.5407 396.0272 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0476435 2.5567014 0.4527540 Diagonal vibrational hyperpolarizability: 0.0000567 -0.0133289 0.0000288 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9612 209.5407 396.0272 Red. masses -- 9.8837 2.2190 6.7659 Frc consts -- 3.8961 0.0574 0.6252 IR Inten -- 5.8626 1.5745 0.0000 Raman Activ -- 0.0000 0.0000 16.8983 Depolar (P) -- 0.2737 0.6974 0.3841 Depolar (U) -- 0.4298 0.8217 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2207 421.9740 497.0164 Red. masses -- 4.3766 1.9980 1.8039 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0000 6.3568 0.0000 Raman Activ -- 17.2162 0.0000 3.8823 Depolar (P) -- 0.7500 0.7500 0.5423 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0794 574.8204 876.1932 Red. masses -- 1.5774 2.6371 1.6032 Frc consts -- 0.2592 0.5134 0.7252 IR Inten -- 1.2926 0.0000 171.8367 Raman Activ -- 0.0000 36.2133 0.0000 Depolar (P) -- 0.7488 0.7495 0.7397 Depolar (U) -- 0.8564 0.8568 0.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.6298 905.3027 909.6796 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5706 0.5581 IR Inten -- 0.0000 30.2089 0.0000 Raman Activ -- 9.7542 0.0000 0.7397 Depolar (P) -- 0.7222 0.3349 0.7500 Depolar (U) -- 0.8387 0.5018 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1777 1087.1509 1097.1305 Red. masses -- 1.2973 1.9473 1.2734 Frc consts -- 0.7940 1.3560 0.9031 IR Inten -- 3.4801 0.0000 38.3799 Raman Activ -- 0.0000 36.4370 0.0000 Depolar (P) -- 0.6855 0.1281 0.6344 Depolar (U) -- 0.8134 0.2271 0.7763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 8 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4638 1135.3300 1137.3452 Red. masses -- 1.0524 1.7028 1.0262 Frc consts -- 0.7605 1.2931 0.7821 IR Inten -- 0.0000 4.3026 2.7771 Raman Activ -- 3.5596 0.0000 0.0000 Depolar (P) -- 0.7500 0.7493 0.7237 Depolar (U) -- 0.8571 0.8567 0.8397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9458 1221.9851 1247.4075 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9875 12.6252 7.7110 Depolar (P) -- 0.6648 0.0865 0.7500 Depolar (U) -- 0.7987 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1954 1367.8818 1391.5182 Red. masses -- 1.3422 1.4595 1.8717 Frc consts -- 1.2698 1.6090 2.1353 IR Inten -- 6.2060 2.9419 0.0000 Raman Activ -- 0.0000 0.0000 23.8807 Depolar (P) -- 0.7500 0.5243 0.2109 Depolar (U) -- 0.8571 0.6879 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9246 1414.3924 1575.2493 Red. masses -- 1.3655 1.9617 1.4006 Frc consts -- 1.6038 2.3122 2.0477 IR Inten -- 0.0000 1.1716 4.9077 Raman Activ -- 26.1065 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.1277 Depolar (U) -- 0.8571 0.8571 0.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9774 1677.7142 1679.4447 Red. masses -- 1.2440 1.4322 1.2231 Frc consts -- 1.8904 2.3751 2.0326 IR Inten -- 0.0000 0.1984 11.5200 Raman Activ -- 18.3046 0.0001 0.0000 Depolar (P) -- 0.7500 0.7498 0.7479 Depolar (U) -- 0.8571 0.8570 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 3 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 8 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6962 1731.9861 3299.1750 Red. masses -- 1.2185 2.5168 1.0604 Frc consts -- 2.0279 4.4482 6.8006 IR Inten -- 0.0000 0.0000 19.0101 Raman Activ -- 18.7622 3.3242 0.0033 Depolar (P) -- 0.7470 0.7500 0.7498 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 3 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.26 4 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 6 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 8 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.16 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.16 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.26 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.6623 3303.9757 3306.0289 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0012 0.0001 42.1647 Raman Activ -- 48.6951 149.0326 0.0004 Depolar (P) -- 0.7500 0.2688 0.5909 Depolar (U) -- 0.8571 0.4237 0.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 3 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 8 1 0.11 -0.32 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 11 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8679 3319.4484 3372.4689 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0349 7.4692 IR Inten -- 26.5783 0.0000 6.2387 Raman Activ -- 0.0000 320.1226 0.0002 Depolar (P) -- 0.2874 0.1414 0.3971 Depolar (U) -- 0.4465 0.2478 0.5685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0981 3378.4641 3382.9815 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0000 0.0001 43.3058 Raman Activ -- 124.7954 93.2576 0.0002 Depolar (P) -- 0.6436 0.7500 0.7493 Depolar (U) -- 0.7831 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 8 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.09 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14540 447.39239 730.18854 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19360 0.11862 Rotational constants (GHZ): 4.59052 4.03391 2.47161 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.5 (Joules/Mol) 95.77212 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.79 603.16 607.13 715.09 (Kelvin) 759.79 827.04 1260.64 1261.27 1302.53 1308.82 1466.37 1564.17 1578.52 1593.39 1633.48 1636.38 1676.10 1758.16 1794.74 1823.21 1968.07 2002.08 2031.44 2034.99 2266.43 2310.64 2413.85 2416.34 2418.14 2491.94 4746.77 4747.47 4753.68 4756.63 4772.23 4775.94 4852.22 4860.32 4860.85 4867.35 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813619D-57 -57.089579 -131.453613 Total V=0 0.129356D+14 13.111787 30.191006 Vib (Bot) 0.216990D-69 -69.663561 -160.406277 Vib (Bot) 1 0.948039D+00 -0.023174 -0.053359 Vib (Bot) 2 0.451366D+00 -0.345471 -0.795477 Vib (Bot) 3 0.419097D+00 -0.377686 -0.869654 Vib (Bot) 4 0.415486D+00 -0.381444 -0.878307 Vib (Bot) 5 0.331554D+00 -0.479446 -1.103964 Vib (Bot) 6 0.303392D+00 -0.517996 -1.192731 Vib (Bot) 7 0.266469D+00 -0.574353 -1.322497 Vib (V=0) 0.344989D+01 0.537805 1.238342 Vib (V=0) 1 0.157181D+01 0.196400 0.452228 Vib (V=0) 2 0.117360D+01 0.069518 0.160072 Vib (V=0) 3 0.115241D+01 0.061608 0.141857 Vib (V=0) 4 0.115010D+01 0.060735 0.139848 Vib (V=0) 5 0.109994D+01 0.041369 0.095256 Vib (V=0) 6 0.108485D+01 0.035369 0.081439 Vib (V=0) 7 0.106657D+01 0.027991 0.064451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128288D+06 5.108185 11.762030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008157 0.000003490 -0.000010502 2 1 0.000000801 -0.000003704 -0.000006067 3 1 0.000001829 0.000003855 0.000002570 4 6 0.000002397 0.000018571 0.000016638 5 1 -0.000002394 0.000000588 0.000003225 6 6 0.000012096 -0.000018097 -0.000021655 7 1 0.000001093 -0.000001798 -0.000001897 8 1 -0.000003647 -0.000002865 0.000001231 9 6 -0.000012092 -0.000017891 0.000021629 10 1 0.000003794 -0.000002559 -0.000001184 11 1 -0.000001087 -0.000001825 0.000001862 12 6 -0.000002672 0.000018345 -0.000016683 13 1 0.000002470 0.000000616 -0.000003102 14 6 0.000008060 0.000003392 0.000010443 15 1 -0.000001819 0.000003885 -0.000002632 16 1 -0.000000672 -0.000004004 0.000006122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021655 RMS 0.000008839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010360 RMS 0.000003714 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01070 0.01448 0.01662 Eigenvalues --- 0.02061 0.02856 0.03080 0.04499 0.04662 Eigenvalues --- 0.04988 0.05161 0.05985 0.06164 0.06296 Eigenvalues --- 0.06667 0.06703 0.06802 0.06839 0.08323 Eigenvalues --- 0.08363 0.08425 0.10376 0.11590 0.12715 Eigenvalues --- 0.13066 0.13932 0.16255 0.26764 0.33472 Eigenvalues --- 0.36654 0.39015 0.39059 0.39132 0.39257 Eigenvalues --- 0.39280 0.39423 0.39640 0.39823 0.39928 Eigenvalues --- 0.39972 0.51473 Eigenvectors required to have negative eigenvalues: R10 R5 R3 R16 R7 1 0.55168 -0.55165 0.14749 0.14749 -0.14748 R13 D2 D39 D17 D34 1 -0.14748 -0.11263 -0.11263 -0.11261 -0.11261 Angle between quadratic step and forces= 57.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012600 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R4 4.55886 -0.00001 0.00000 -0.00020 -0.00020 4.55866 R5 3.81784 0.00000 0.00000 0.00023 0.00023 3.81806 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62534 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 3.81803 0.00001 0.00000 0.00003 0.00003 3.81806 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.62534 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R14 4.55885 -0.00001 0.00000 -0.00020 -0.00020 4.55866 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62535 0.00001 0.00000 -0.00002 -0.00002 2.62534 R17 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07697 0.00000 0.00000 0.00011 0.00011 2.07707 A3 1.75530 0.00000 0.00000 -0.00002 -0.00002 1.75528 A4 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A5 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A6 1.77769 0.00000 0.00000 -0.00007 -0.00007 1.77762 A7 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A8 2.10328 0.00000 0.00000 -0.00014 -0.00014 2.10314 A9 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A10 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A11 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A12 1.77767 0.00000 0.00000 -0.00005 -0.00005 1.77762 A13 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A14 1.68307 0.00000 0.00000 0.00009 0.00009 1.68316 A15 1.75536 0.00000 0.00000 -0.00008 -0.00008 1.75528 A16 1.75536 0.00000 0.00000 -0.00008 -0.00008 1.75528 A17 1.68307 0.00000 0.00000 0.00009 0.00009 1.68316 A18 1.77767 0.00000 0.00000 -0.00005 -0.00005 1.77762 A19 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A20 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A21 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A22 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A23 2.10328 0.00000 0.00000 -0.00014 -0.00014 2.10314 A24 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A25 1.77769 0.00000 0.00000 -0.00007 -0.00007 1.77762 A26 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A27 1.75530 0.00000 0.00000 -0.00002 -0.00002 1.75528 A28 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A29 2.07696 0.00000 0.00000 0.00011 0.00011 2.07707 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -0.31544 0.00000 0.00000 -0.00012 -0.00012 -0.31556 D2 -3.10255 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D3 -2.87083 0.00000 0.00000 -0.00021 -0.00021 -2.87103 D4 0.62525 0.00000 0.00000 -0.00022 -0.00022 0.62503 D5 1.59238 0.00000 0.00000 -0.00014 -0.00014 1.59224 D6 -1.19473 0.00000 0.00000 -0.00015 -0.00015 -1.19487 D7 3.10429 0.00000 0.00000 0.00025 0.00025 3.10453 D8 0.98631 0.00000 0.00000 0.00033 0.00033 0.98664 D9 -1.03395 0.00000 0.00000 0.00034 0.00034 -1.03362 D10 -1.15863 0.00000 0.00000 0.00024 0.00024 -1.15839 D11 3.00658 0.00000 0.00000 0.00032 0.00032 3.00690 D12 0.98631 0.00000 0.00000 0.00033 0.00033 0.98664 D13 0.95934 0.00000 0.00000 0.00016 0.00016 0.95950 D14 -1.15863 0.00000 0.00000 0.00024 0.00024 -1.15839 D15 3.10429 0.00000 0.00000 0.00025 0.00025 3.10453 D16 -0.62516 0.00000 0.00000 0.00013 0.00013 -0.62503 D17 3.10260 0.00000 0.00000 0.00008 0.00008 3.10268 D18 1.19468 0.00000 0.00000 0.00020 0.00020 1.19487 D19 2.87092 0.00000 0.00000 0.00012 0.00012 2.87103 D20 0.31550 0.00000 0.00000 0.00007 0.00007 0.31556 D21 -1.59243 0.00000 0.00000 0.00019 0.00019 -1.59224 D22 -3.10432 0.00000 0.00000 -0.00021 -0.00021 -3.10453 D23 1.15863 -0.00001 0.00000 -0.00024 -0.00024 1.15839 D24 -0.95927 -0.00001 0.00000 -0.00023 -0.00023 -0.95950 D25 -0.98642 0.00000 0.00000 -0.00022 -0.00022 -0.98664 D26 -3.00665 0.00000 0.00000 -0.00025 -0.00025 -3.00690 D27 1.15863 -0.00001 0.00000 -0.00024 -0.00024 1.15839 D28 1.03381 0.00000 0.00000 -0.00019 -0.00019 1.03362 D29 -0.98642 0.00000 0.00000 -0.00022 -0.00022 -0.98664 D30 -3.10432 0.00000 0.00000 -0.00021 -0.00021 -3.10453 D31 -1.59243 0.00000 0.00000 0.00019 0.00019 -1.59224 D32 1.19468 0.00000 0.00000 0.00020 0.00020 1.19487 D33 0.31550 0.00000 0.00000 0.00007 0.00007 0.31556 D34 3.10260 0.00000 0.00000 0.00008 0.00008 3.10268 D35 2.87092 0.00000 0.00000 0.00012 0.00012 2.87103 D36 -0.62516 0.00000 0.00000 0.00013 0.00013 -0.62503 D37 -1.19473 0.00000 0.00000 -0.00015 -0.00015 -1.19487 D38 0.62525 0.00000 0.00000 -0.00022 -0.00022 0.62503 D39 -3.10255 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D40 1.59238 0.00000 0.00000 -0.00014 -0.00014 1.59224 D41 -2.87083 0.00000 0.00000 -0.00021 -0.00021 -2.87103 D42 -0.31544 0.00000 0.00000 -0.00012 -0.00012 -0.31556 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.343408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,6) 2.4124 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0203 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 2.4124 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8189 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0014 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5713 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8775 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4383 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8541 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.187 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.509 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1879 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8753 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0064 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8529 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8175 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4329 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5748 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5749 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.433 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8529 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8175 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0063 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8753 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1879 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.509 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.187 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8541 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4383 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5713 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8775 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0013 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8189 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.7632 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.4863 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.8241 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2368 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4528 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 177.8626 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5116 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -59.2411 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -66.3848 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 172.2642 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5115 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9663 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.3848 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.8625 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8191 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.766 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4499 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4915 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0766 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2395 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -177.8645 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 66.3848 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9619 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.5178 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -172.2684 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.3848 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 59.2327 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5179 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.8647 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2396 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4499 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0765 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.766 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.4914 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8191 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4529 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.8241 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7633 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2368 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4862 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|MYH11|07-Nov-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||d ) chair derivative||0,1|C,0.9765014056,-1.2062139046,-0.2585746785|H,1 .3011605964,-2.1257075985,0.1962754093|H,0.8202980079,-1.2782433369,-1 .3189587869|C,1.4130003945,0.0000084182,0.2748955187|H,1.8068438525,0. 0000045495,1.276065937|C,0.9765470141,1.2062283607,-0.2586015409|H,0.8 202809375,1.2781742039,-1.3189765682|H,1.3012264598,2.1257738938,0.196 1365222|C,-0.976559241,1.2062285918,0.2585529172|H,-1.3012502956,2.125 750823,-0.196223463|H,-0.8202943179,1.2782198068,1.3189250462|C,-1.412 9990726,-0.0000170894,-0.2748956355|H,-1.8068430392,-0.0000655377,-1.2 760660566|C,-0.9764882253,-1.2062133663,0.2586229763|H,-0.8202846322,- 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