Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4572. 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 27-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat Reoptimization.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31+g(d) geom=connectivity genchk ---------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-5,116=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=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17844 1.20625 1.07037 C -0.4141 0.00002 1.38972 C 0.17844 -1.20627 1.06997 C 0.17844 -1.20627 -1.06997 C -0.4141 0.00002 -1.38972 C 0.17844 1.20625 -1.07037 H -0.34044 2.12383 1.27558 H -1.47559 0.00001 1.56823 H -1.47559 0.00001 -1.56823 H 1.24975 1.28086 -1.09627 H -0.34044 2.12383 -1.27558 H 1.24975 1.28086 1.09627 H -0.3402 -2.12391 1.27558 H 1.24977 -1.28072 1.09605 H 1.24977 -1.28072 -1.09605 H -0.3402 -2.12391 -1.27558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3672 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6477 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.874 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0163 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7025 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6677 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4762 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4746 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3828 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6465 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8593 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.038 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3914 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6939 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3828 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3914 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.038 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8593 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6465 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6939 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6677 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4746 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4762 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3672 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0163 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.874 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6477 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7799 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9307 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9569 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2463 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3889 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1462 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3499 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3499 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5039 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1462 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5039 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7878 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0022 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3968 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9232 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2912 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8922 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1362 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3639 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3639 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4998 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1362 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4998 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7878 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9232 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3968 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.8922 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0022 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2912 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7799 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3889 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9569 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9307 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9004 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2463 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 0.178445 1.206246 1.070368 2 6 0 -0.414104 0.000019 1.389720 3 6 0 0.178445 -1.206274 1.069967 4 6 0 0.178445 -1.206274 -1.069967 5 6 0 -0.414104 0.000019 -1.389720 6 6 0 0.178445 1.206246 -1.070368 7 1 0 -0.340442 2.123827 1.275583 8 1 0 -1.475589 0.000005 1.568225 9 1 0 -1.475589 0.000005 -1.568225 10 1 0 1.249748 1.280859 -1.096274 11 1 0 -0.340442 2.123827 -1.275583 12 1 0 1.249748 1.280859 1.096274 13 1 0 -0.340203 -2.123909 1.275582 14 1 0 1.249773 -1.280724 1.096051 15 1 0 1.249773 -1.280724 -1.096051 16 1 0 -0.340203 -2.123909 -1.275582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412520 1.381484 0.000000 4 C 3.225102 2.802911 2.139933 0.000000 5 C 2.803236 2.779439 2.802911 1.381484 0.000000 6 C 2.140736 2.803236 3.225102 2.412520 1.381334 7 H 1.073924 2.128149 3.376551 4.106145 3.408787 8 H 2.106824 1.076390 2.106941 3.339311 3.142641 9 H 3.339614 3.142641 3.339311 2.106941 1.076390 10 H 2.418181 3.254093 3.467869 2.708175 2.120157 11 H 2.571904 3.408787 4.106145 3.376551 2.128149 12 H 1.074211 2.120157 2.708175 3.467869 3.254093 13 H 3.376543 2.128276 1.073931 2.571507 3.408866 14 H 2.708030 2.120148 1.074229 2.417627 3.253897 15 H 3.467872 3.253897 2.417627 1.074229 2.120148 16 H 4.106387 3.408866 2.571507 1.073931 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.571904 0.000000 8 H 3.339614 2.425865 0.000000 9 H 2.106824 3.726450 3.136451 0.000000 10 H 1.074211 2.977417 4.020897 3.048080 0.000000 11 H 1.073924 2.551167 3.726450 2.425865 1.808716 12 H 2.418181 1.808716 3.048080 4.020897 2.192548 13 H 4.106387 4.247737 2.426058 3.726574 4.443657 14 H 3.467872 3.761913 3.048084 4.020726 3.371646 15 H 2.708030 4.443468 4.020726 3.048084 2.561583 16 H 3.376543 4.954969 3.726574 2.426058 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.977417 0.000000 13 H 4.954969 3.761986 0.000000 14 H 4.443468 2.561583 1.808650 0.000000 15 H 3.761913 3.371646 2.977184 2.192102 0.000000 16 H 4.247737 4.443657 2.551164 2.977184 1.808650 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178445 -1.206246 1.070368 2 6 0 0.414104 -0.000019 1.389720 3 6 0 -0.178445 1.206274 1.069967 4 6 0 -0.178445 1.206274 -1.069967 5 6 0 0.414104 -0.000019 -1.389720 6 6 0 -0.178445 -1.206246 -1.070368 7 1 0 0.340442 -2.123827 1.275583 8 1 0 1.475589 -0.000005 1.568225 9 1 0 1.475589 -0.000005 -1.568225 10 1 0 -1.249748 -1.280859 -1.096274 11 1 0 0.340442 -2.123827 -1.275583 12 1 0 -1.249748 -1.280859 1.096274 13 1 0 0.340203 2.123909 1.275582 14 1 0 -1.249773 1.280724 1.096051 15 1 0 -1.249773 1.280724 -1.096051 16 1 0 0.340203 2.123909 -1.275582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353507 3.7581611 2.3802138 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8307367267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 2.01D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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(RB3LYP) = -234.551326435 A.U. after 12 cycles NFock= 12 Conv=0.98D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 134 NOA= 23 NOB= 23 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.44754248D+02 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. 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=61393616. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 9.46D-15 3.70D-09 XBig12= 9.62D-02 1.19D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.46D-15 3.70D-09 XBig12= 1.85D-02 4.39D-02. 24 vectors produced by pass 2 Test12= 9.46D-15 3.70D-09 XBig12= 2.39D-04 3.24D-03. 24 vectors produced by pass 3 Test12= 9.46D-15 3.70D-09 XBig12= 1.82D-06 2.31D-04. 24 vectors produced by pass 4 Test12= 9.46D-15 3.70D-09 XBig12= 6.87D-09 1.20D-05. 24 vectors produced by pass 5 Test12= 9.46D-15 3.70D-09 XBig12= 1.19D-11 7.36D-07. 13 vectors produced by pass 6 Test12= 9.46D-15 3.70D-09 XBig12= 8.69D-14 7.12D-08. 2 vectors produced by pass 7 Test12= 9.46D-15 3.70D-09 XBig12= 5.57D-16 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 159 with 27 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. ********************************************************************** 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') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (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 -- -10.18911 -10.18911 -10.18908 -10.18908 -10.17746 Alpha occ. eigenvalues -- -10.17744 -0.81492 -0.77063 -0.70105 -0.64873 Alpha occ. eigenvalues -- -0.57742 -0.53558 -0.49228 -0.46079 -0.44951 Alpha occ. eigenvalues -- -0.40943 -0.39144 -0.38375 -0.36244 -0.35458 Alpha occ. eigenvalues -- -0.34400 -0.24562 -0.21890 Alpha virt. eigenvalues -- -0.01942 -0.00103 0.01481 0.02434 0.02905 Alpha virt. eigenvalues -- 0.03190 0.05427 0.05458 0.06437 0.06506 Alpha virt. eigenvalues -- 0.07609 0.09669 0.10167 0.10543 0.10712 Alpha virt. eigenvalues -- 0.11062 0.11126 0.13556 0.14715 0.15360 Alpha virt. eigenvalues -- 0.16099 0.16265 0.17928 0.17980 0.18656 Alpha virt. eigenvalues -- 0.20195 0.21923 0.22033 0.27083 0.27352 Alpha virt. eigenvalues -- 0.29269 0.30129 0.30718 0.33228 0.33651 Alpha virt. eigenvalues -- 0.34695 0.35392 0.35610 0.36492 0.41789 Alpha virt. eigenvalues -- 0.43946 0.57846 0.59253 0.64590 0.66423 Alpha virt. eigenvalues -- 0.67306 0.70807 0.72512 0.74686 0.76712 Alpha virt. eigenvalues -- 0.77319 0.80450 0.82307 0.82321 0.85226 Alpha virt. eigenvalues -- 0.87853 0.87921 0.89933 0.97264 0.98072 Alpha virt. eigenvalues -- 0.98984 1.00265 1.04405 1.04724 1.06611 Alpha virt. eigenvalues -- 1.10987 1.13151 1.13855 1.18041 1.21998 Alpha virt. eigenvalues -- 1.22504 1.27718 1.29295 1.41536 1.52686 Alpha virt. eigenvalues -- 1.55372 1.57755 1.63381 1.66221 1.74027 Alpha virt. eigenvalues -- 1.77727 1.81752 1.86787 1.94918 1.98314 Alpha virt. eigenvalues -- 2.04939 2.07975 2.09949 2.11570 2.15392 Alpha virt. eigenvalues -- 2.19687 2.24889 2.27498 2.28325 2.33414 Alpha virt. eigenvalues -- 2.35086 2.39581 2.51360 2.54444 2.60599 Alpha virt. eigenvalues -- 2.60681 2.78444 2.83486 2.88361 2.92473 Alpha virt. eigenvalues -- 4.21934 4.29592 4.36662 4.45029 4.45393 Alpha virt. eigenvalues -- 4.61248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.067344 0.033671 -0.076257 -0.305649 0.154427 -0.024916 2 C 0.033671 5.519886 0.032840 0.154746 -0.168274 0.154427 3 C -0.076257 0.032840 6.068335 -0.025374 0.154746 -0.305649 4 C -0.305649 0.154746 -0.025374 6.068335 0.032840 -0.076257 5 C 0.154427 -0.168274 0.154746 0.032840 5.519886 0.033671 6 C -0.024916 0.154427 -0.305649 -0.076257 0.033671 6.067344 7 H 0.377643 -0.042443 0.017560 0.000731 -0.000024 -0.019874 8 H -0.041933 0.363646 -0.041900 -0.002066 0.001157 -0.002044 9 H -0.002044 0.001157 -0.002066 -0.041900 0.363646 -0.041933 10 H -0.070287 0.023275 0.003553 0.030145 -0.108496 0.428451 11 H -0.019874 -0.000024 0.000731 0.017560 -0.042443 0.377643 12 H 0.428451 -0.108496 0.030145 0.003553 0.023275 -0.070287 13 H 0.017574 -0.042397 0.377575 -0.019902 -0.000035 0.000749 14 H 0.030129 -0.108498 0.428498 -0.070402 0.023291 0.003584 15 H 0.003584 0.023291 -0.070402 0.428498 -0.108498 0.030129 16 H 0.000749 -0.000035 -0.019902 0.377575 -0.042397 0.017574 7 8 9 10 11 12 1 C 0.377643 -0.041933 -0.002044 -0.070287 -0.019874 0.428451 2 C -0.042443 0.363646 0.001157 0.023275 -0.000024 -0.108496 3 C 0.017560 -0.041900 -0.002066 0.003553 0.000731 0.030145 4 C 0.000731 -0.002066 -0.041900 0.030145 0.017560 0.003553 5 C -0.000024 0.001157 0.363646 -0.108496 -0.042443 0.023275 6 C -0.019874 -0.002044 -0.041933 0.428451 0.377643 -0.070287 7 H 0.505673 -0.006178 0.000070 0.001252 -0.002314 -0.034571 8 H -0.006178 0.555468 -0.001007 -0.000119 0.000070 0.005351 9 H 0.000070 -0.001007 0.555468 0.005351 -0.006178 -0.000119 10 H 0.001252 -0.000119 0.005351 0.520756 -0.034571 -0.005004 11 H -0.002314 0.000070 -0.006178 -0.034571 0.505673 0.001252 12 H -0.034571 0.005351 -0.000119 -0.005004 0.001252 0.520756 13 H -0.000204 -0.006174 0.000070 -0.000018 0.000001 -0.000030 14 H -0.000030 0.005351 -0.000119 -0.000432 -0.000018 0.003210 15 H -0.000018 -0.000119 0.005351 0.003210 -0.000030 -0.000432 16 H 0.000001 0.000070 -0.006174 -0.000030 -0.000204 -0.000018 13 14 15 16 1 C 0.017574 0.030129 0.003584 0.000749 2 C -0.042397 -0.108498 0.023291 -0.000035 3 C 0.377575 0.428498 -0.070402 -0.019902 4 C -0.019902 -0.070402 0.428498 0.377575 5 C -0.000035 0.023291 -0.108498 -0.042397 6 C 0.000749 0.003584 0.030129 0.017574 7 H -0.000204 -0.000030 -0.000018 0.000001 8 H -0.006174 0.005351 -0.000119 0.000070 9 H 0.000070 -0.000119 0.005351 -0.006174 10 H -0.000018 -0.000432 0.003210 -0.000030 11 H 0.000001 -0.000018 -0.000030 -0.000204 12 H -0.000030 0.003210 -0.000432 -0.000018 13 H 0.505685 -0.034565 0.001255 -0.002317 14 H -0.034565 0.520788 -0.005010 0.001255 15 H 0.001255 -0.005010 0.520788 -0.034565 16 H -0.002317 0.001255 -0.034565 0.505685 Mulliken charges: 1 1 C -0.572613 2 C 0.163228 3 C -0.572433 4 C -0.572433 5 C 0.163228 6 C -0.572613 7 H 0.202728 8 H 0.170428 9 H 0.170428 10 H 0.202963 11 H 0.202728 12 H 0.202963 13 H 0.202733 14 H 0.202966 15 H 0.202966 16 H 0.202733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.166922 2 C 0.333655 3 C -0.166733 4 C -0.166733 5 C 0.333655 6 C -0.166922 APT charges: 1 1 C -0.962424 2 C -0.380482 3 C -0.962387 4 C -0.962387 5 C -0.380482 6 C -0.962424 7 H 0.525048 8 H 0.438718 9 H 0.438718 10 H 0.408225 11 H 0.525048 12 H 0.408225 13 H 0.525139 14 H 0.408162 15 H 0.408162 16 H 0.525139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029151 2 C 0.058236 3 C -0.029085 4 C -0.029085 5 C 0.058236 6 C -0.029151 Electronic spatial extent (au): = 589.1725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0024 Y= 0.0003 Z= 0.0000 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1483 YY= -36.4392 ZZ= -45.9342 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3589 YY= 3.0680 ZZ= -6.4269 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0221 YYY= -0.0002 ZZZ= 0.0000 XYY= 1.8428 XXY= -0.0014 XXZ= 0.0000 XZZ= 2.7213 YZZ= 0.0057 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -99.7033 YYYY= -325.3143 ZZZZ= -462.6167 XXXY= 0.0036 XXXZ= 0.0000 YYYX= 0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9278 XXZZ= -80.9568 YYZZ= -125.6177 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0021 N-N= 2.288307367267D+02 E-N=-9.996372240010D+02 KE= 2.325132635378D+02 Symmetry A' KE= 1.161611185782D+02 Symmetry A" KE= 1.163521449596D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.672 0.020 142.336 0.000 0.000 146.367 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.000045996 0.003929682 -0.001818055 2 6 0.000275142 -0.000003677 0.009742015 3 6 -0.000019020 -0.003929026 -0.001913307 4 6 -0.000019020 -0.003929026 0.001913307 5 6 0.000275142 -0.000003677 -0.009742015 6 6 -0.000045996 0.003929682 0.001818055 7 1 -0.004093226 0.008456651 0.002873623 8 1 -0.010392351 0.000000090 0.000949224 9 1 -0.010392351 0.000000090 -0.000949224 10 1 0.009191688 0.001043906 -0.000615400 11 1 -0.004093226 0.008456651 -0.002873623 12 1 0.009191688 0.001043906 0.000615400 13 1 -0.004099772 -0.008450505 0.002867407 14 1 0.009183536 -0.001047121 0.000639060 15 1 0.009183536 -0.001047121 -0.000639060 16 1 -0.004099772 -0.008450505 -0.002867407 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392351 RMS 0.005027006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015134697 RMS 0.004736309 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03599 0.00240 0.00744 0.00909 0.01292 Eigenvalues --- 0.01476 0.02543 0.02658 0.03218 0.03321 Eigenvalues --- 0.03964 0.04125 0.04406 0.05060 0.05402 Eigenvalues --- 0.05540 0.05551 0.05638 0.05855 0.06214 Eigenvalues --- 0.07101 0.07221 0.08350 0.10933 0.11015 Eigenvalues --- 0.12175 0.13477 0.18779 0.37721 0.37987 Eigenvalues --- 0.38197 0.38311 0.38603 0.38822 0.38871 Eigenvalues --- 0.38883 0.38915 0.39099 0.41138 0.46083 Eigenvalues --- 0.46258 0.54828 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 -0.56649 0.56594 0.12131 -0.12131 0.12122 D41 D33 D18 D5 D38 1 -0.12122 -0.11938 0.11938 0.11933 -0.11933 RFO step: Lambda0=7.637470281D-08 Lambda=-5.64067561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03138072 RMS(Int)= 0.00008837 Iteration 2 RMS(Cart)= 0.00010211 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001638 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01513 0.00000 0.02530 0.02530 2.63564 R2 4.04541 0.00701 0.00000 0.11707 0.11707 4.16247 R3 2.02942 0.00975 0.00000 0.02414 0.02414 2.05356 R4 2.02997 0.00925 0.00000 0.02322 0.02322 2.05319 R5 2.61063 0.01513 0.00000 0.02503 0.02503 2.63565 R6 2.03408 0.01041 0.00000 0.02652 0.02652 2.06061 R7 4.04389 0.00694 0.00000 0.11851 0.11852 4.16240 R8 2.02944 0.00975 0.00000 0.02413 0.02413 2.05356 R9 2.03000 0.00925 0.00000 0.02319 0.02319 2.05319 R10 2.61063 0.01513 0.00000 0.02503 0.02503 2.63565 R11 2.03000 0.00925 0.00000 0.02319 0.02319 2.05319 R12 2.02944 0.00975 0.00000 0.02413 0.02413 2.05356 R13 2.61034 0.01513 0.00000 0.02530 0.02530 2.63564 R14 2.03408 0.01041 0.00000 0.02652 0.02652 2.06061 R15 2.02997 0.00925 0.00000 0.02322 0.02322 2.05319 R16 2.02942 0.00975 0.00000 0.02414 0.02414 2.05356 A1 1.80410 0.00036 0.00000 -0.00057 -0.00059 1.80351 A2 2.08825 -0.00016 0.00000 -0.00018 -0.00020 2.08804 A3 2.07474 -0.00001 0.00000 0.00276 0.00273 2.07748 A4 1.76307 0.00088 0.00000 0.01090 0.01091 1.77398 A5 1.59491 -0.00038 0.00000 -0.01202 -0.01200 1.58291 A6 2.00194 -0.00029 0.00000 -0.00199 -0.00195 1.99999 A7 2.12350 0.00079 0.00000 0.01064 0.01064 2.13414 A8 2.05035 -0.00053 0.00000 -0.00544 -0.00543 2.04491 A9 2.05032 -0.00052 0.00000 -0.00541 -0.00541 2.04491 A10 1.80437 0.00038 0.00000 -0.00083 -0.00085 1.80352 A11 2.08822 -0.00017 0.00000 -0.00014 -0.00016 2.08806 A12 2.07449 -0.00001 0.00000 0.00300 0.00297 2.07746 A13 1.76345 0.00087 0.00000 0.01058 0.01059 1.77403 A14 1.59508 -0.00037 0.00000 -0.01223 -0.01221 1.58287 A15 2.00179 -0.00029 0.00000 -0.00185 -0.00181 1.99997 A16 1.80437 0.00038 0.00000 -0.00083 -0.00085 1.80352 A17 1.59508 -0.00037 0.00000 -0.01223 -0.01221 1.58287 A18 1.76345 0.00087 0.00000 0.01058 0.01059 1.77403 A19 2.07449 -0.00001 0.00000 0.00300 0.00297 2.07746 A20 2.08822 -0.00017 0.00000 -0.00014 -0.00016 2.08806 A21 2.00179 -0.00029 0.00000 -0.00185 -0.00181 1.99997 A22 2.12350 0.00079 0.00000 0.01064 0.01064 2.13414 A23 2.05032 -0.00052 0.00000 -0.00541 -0.00541 2.04491 A24 2.05035 -0.00053 0.00000 -0.00544 -0.00543 2.04491 A25 1.80410 0.00036 0.00000 -0.00057 -0.00059 1.80351 A26 1.59491 -0.00038 0.00000 -0.01202 -0.01200 1.58291 A27 1.76307 0.00088 0.00000 0.01090 0.01091 1.77398 A28 2.07474 -0.00001 0.00000 0.00276 0.00273 2.07748 A29 2.08825 -0.00016 0.00000 -0.00018 -0.00020 2.08804 A30 2.00194 -0.00029 0.00000 -0.00199 -0.00195 1.99999 D1 1.13062 -0.00121 0.00000 -0.00435 -0.00436 1.12626 D2 -1.63940 -0.00029 0.00000 -0.00243 -0.00244 -1.64184 D3 3.07103 0.00006 0.00000 0.00874 0.00873 3.07976 D4 0.30100 0.00098 0.00000 0.01066 0.01065 0.31166 D5 -0.60020 -0.00097 0.00000 0.00936 0.00936 -0.59084 D6 2.91296 -0.00005 0.00000 0.01128 0.01129 2.92425 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09695 0.00006 0.00000 0.00069 0.00067 -2.09628 D9 2.17032 0.00033 0.00000 0.00416 0.00418 2.17449 D10 -2.17032 -0.00033 0.00000 -0.00416 -0.00418 -2.17449 D11 2.01592 -0.00028 0.00000 -0.00347 -0.00351 2.01241 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09695 -0.00006 0.00000 -0.00069 -0.00067 2.09628 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01592 0.00028 0.00000 0.00347 0.00351 -2.01241 D16 -1.13076 0.00121 0.00000 0.00449 0.00449 -1.12627 D17 -3.07182 -0.00006 0.00000 -0.00803 -0.00803 -3.07985 D18 0.60034 0.00098 0.00000 -0.00955 -0.00956 0.59078 D19 1.63927 0.00028 0.00000 0.00256 0.00256 1.64183 D20 -0.30179 -0.00098 0.00000 -0.00996 -0.00996 -0.31175 D21 -2.91282 0.00006 0.00000 -0.01148 -0.01148 -2.92430 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00005 0.00000 -0.00055 -0.00053 2.09625 D24 -2.17056 -0.00033 0.00000 -0.00397 -0.00398 -2.17454 D25 2.17056 0.00033 0.00000 0.00397 0.00398 2.17454 D26 -2.01585 0.00027 0.00000 0.00342 0.00346 -2.01240 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00005 0.00000 0.00055 0.00053 -2.09625 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01585 -0.00027 0.00000 -0.00342 -0.00346 2.01240 D31 1.13076 -0.00121 0.00000 -0.00449 -0.00449 1.12627 D32 -1.63927 -0.00028 0.00000 -0.00256 -0.00256 -1.64183 D33 -0.60034 -0.00098 0.00000 0.00955 0.00956 -0.59078 D34 2.91282 -0.00006 0.00000 0.01148 0.01148 2.92430 D35 3.07182 0.00006 0.00000 0.00803 0.00803 3.07985 D36 0.30179 0.00098 0.00000 0.00996 0.00996 0.31175 D37 -1.13062 0.00121 0.00000 0.00435 0.00436 -1.12626 D38 0.60020 0.00097 0.00000 -0.00936 -0.00936 0.59084 D39 -3.07103 -0.00006 0.00000 -0.00874 -0.00873 -3.07976 D40 1.63940 0.00029 0.00000 0.00243 0.00244 1.64184 D41 -2.91296 0.00005 0.00000 -0.01128 -0.01129 -2.92425 D42 -0.30100 -0.00098 0.00000 -0.01066 -0.01065 -0.31166 Item Value Threshold Converged? Maximum Force 0.015135 0.000450 NO RMS Force 0.004736 0.000300 NO Maximum Displacement 0.085190 0.001800 NO RMS Displacement 0.031388 0.001200 NO Predicted change in Energy=-2.931469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178450 1.221491 1.101343 2 6 0 -0.412928 -0.000006 1.422992 3 6 0 0.178515 -1.221478 1.101325 4 6 0 0.178515 -1.221478 -1.101325 5 6 0 -0.412928 -0.000006 -1.422992 6 6 0 0.178450 1.221491 -1.101343 7 1 0 -0.346905 2.147144 1.320625 8 1 0 -1.488090 -0.000035 1.604810 9 1 0 -1.488090 -0.000035 -1.604810 10 1 0 1.261848 1.302464 -1.114504 11 1 0 -0.346905 2.147144 -1.320625 12 1 0 1.261848 1.302464 1.114504 13 1 0 -0.346739 -2.147174 1.320662 14 1 0 1.261922 -1.302359 1.114441 15 1 0 1.261922 -1.302359 -1.114441 16 1 0 -0.346739 -2.147174 -1.320662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394720 0.000000 3 C 2.442969 1.394728 0.000000 4 C 3.289353 2.866003 2.202649 0.000000 5 C 2.866017 2.845984 2.866003 1.394728 0.000000 6 C 2.202686 2.866017 3.289353 2.442969 1.394720 7 H 1.086699 2.150603 3.416397 4.182047 3.484544 8 H 2.126725 1.090427 2.126733 3.404799 3.213030 9 H 3.404812 3.213030 3.404799 2.126733 1.090427 10 H 2.467851 3.307596 3.528993 2.746646 2.143937 11 H 2.645517 3.484544 4.182047 3.416397 2.150603 12 H 1.086499 2.143937 2.746646 3.528993 3.307596 13 H 3.416406 2.150623 1.086699 2.645530 3.484588 14 H 2.746617 2.143933 1.086501 2.467778 3.307539 15 H 3.528942 3.307539 2.467778 1.086501 2.143933 16 H 4.182086 3.484588 2.645530 1.086699 2.150623 6 7 8 9 10 6 C 0.000000 7 H 2.645517 0.000000 8 H 3.404812 2.448151 0.000000 9 H 2.126725 3.804057 3.209620 0.000000 10 H 1.086499 3.038326 4.080849 3.082054 0.000000 11 H 1.086699 2.641250 3.804057 2.448151 1.828676 12 H 2.467851 1.828676 3.082054 4.080849 2.229009 13 H 4.182086 4.294318 2.448188 3.804113 4.518583 14 H 3.528942 3.811811 3.082057 4.080801 3.428309 15 H 2.746617 4.518511 4.080801 3.082057 2.604823 16 H 3.416406 5.041583 3.804113 2.448188 3.811831 11 12 13 14 15 11 H 0.000000 12 H 3.038326 0.000000 13 H 5.041583 3.811831 0.000000 14 H 4.518511 2.604823 1.828669 0.000000 15 H 3.811811 3.428309 3.038294 2.228883 0.000000 16 H 4.294318 4.518583 2.641325 3.038294 1.828669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178210 -1.221483 1.101343 2 6 0 0.413200 -0.000001 1.422992 3 6 0 -0.178210 1.221486 1.101325 4 6 0 -0.178210 1.221486 -1.101325 5 6 0 0.413200 -0.000001 -1.422992 6 6 0 -0.178210 -1.221483 -1.101343 7 1 0 0.347120 -2.147149 1.320625 8 1 0 1.488362 -0.000001 1.604810 9 1 0 1.488362 -0.000001 -1.604810 10 1 0 -1.261610 -1.302427 -1.114504 11 1 0 0.347120 -2.147149 -1.320625 12 1 0 -1.261610 -1.302427 1.114504 13 1 0 0.347069 2.147168 1.320662 14 1 0 -1.261615 1.302396 1.114441 15 1 0 -1.261615 1.302396 -1.114441 16 1 0 0.347069 2.147168 -1.320662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4321936 3.5834441 2.2858652 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2259238908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 2.20D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat Reoptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess 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') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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(RB3LYP) = -234.554360419 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000076528 0.000193418 0.000790665 2 6 0.000151176 -0.000003055 0.000747350 3 6 -0.000072571 -0.000190823 0.000788508 4 6 -0.000072571 -0.000190823 -0.000788508 5 6 0.000151176 -0.000003055 -0.000747350 6 6 -0.000076528 0.000193418 -0.000790665 7 1 -0.000152819 0.000390226 0.000262827 8 1 -0.000552659 -0.000000175 -0.000060844 9 1 -0.000552659 -0.000000175 0.000060844 10 1 0.000429612 0.000041212 0.000037249 11 1 -0.000152819 0.000390226 -0.000262827 12 1 0.000429612 0.000041212 -0.000037249 13 1 -0.000155030 -0.000389175 0.000261019 14 1 0.000428819 -0.000041627 -0.000033782 15 1 0.000428819 -0.000041627 0.000033782 16 1 -0.000155030 -0.000389175 -0.000261019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790665 RMS 0.000358534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360047 RMS 0.000305397 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03599 0.00240 0.00744 0.00924 0.01292 Eigenvalues --- 0.01481 0.02543 0.02658 0.03218 0.03321 Eigenvalues --- 0.03964 0.04125 0.04406 0.05060 0.05402 Eigenvalues --- 0.05517 0.05551 0.05638 0.05853 0.06214 Eigenvalues --- 0.06998 0.07221 0.08142 0.10933 0.11015 Eigenvalues --- 0.12175 0.13476 0.18729 0.37721 0.37894 Eigenvalues --- 0.38197 0.38311 0.38603 0.38822 0.38851 Eigenvalues --- 0.38883 0.38915 0.38925 0.41138 0.46078 Eigenvalues --- 0.46256 0.54451 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 0.56749 -0.56713 -0.12169 0.12169 -0.12164 D41 D5 D38 D18 D33 1 0.12164 -0.11986 0.11986 -0.11983 0.11983 RFO step: Lambda0=5.047733759D-11 Lambda=-1.37235183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00827289 RMS(Int)= 0.00003405 Iteration 2 RMS(Cart)= 0.00003514 RMS(Int)= 0.00002094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002094 ClnCor: largest displacement from symmetrization is 6.51D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63564 0.00071 0.00000 -0.00036 -0.00036 2.63528 R2 4.16247 0.00136 0.00000 0.05281 0.05281 4.21529 R3 2.05356 0.00046 0.00000 0.00101 0.00101 2.05458 R4 2.05319 0.00043 0.00000 0.00102 0.00102 2.05420 R5 2.63565 0.00071 0.00000 -0.00037 -0.00037 2.63528 R6 2.06061 0.00053 0.00000 0.00156 0.00156 2.06217 R7 4.16240 0.00136 0.00000 0.05285 0.05285 4.21525 R8 2.05356 0.00046 0.00000 0.00101 0.00101 2.05458 R9 2.05319 0.00043 0.00000 0.00101 0.00101 2.05420 R10 2.63565 0.00071 0.00000 -0.00037 -0.00037 2.63528 R11 2.05319 0.00043 0.00000 0.00101 0.00101 2.05420 R12 2.05356 0.00046 0.00000 0.00101 0.00101 2.05458 R13 2.63564 0.00071 0.00000 -0.00036 -0.00036 2.63528 R14 2.06061 0.00053 0.00000 0.00156 0.00156 2.06217 R15 2.05319 0.00043 0.00000 0.00102 0.00102 2.05420 R16 2.05356 0.00046 0.00000 0.00101 0.00101 2.05458 A1 1.80351 0.00006 0.00000 -0.00596 -0.00595 1.79756 A2 2.08804 -0.00004 0.00000 0.00258 0.00254 2.09059 A3 2.07748 0.00000 0.00000 0.00281 0.00275 2.08022 A4 1.77398 0.00013 0.00000 -0.00125 -0.00125 1.77273 A5 1.58291 -0.00010 0.00000 -0.00851 -0.00851 1.57440 A6 1.99999 -0.00001 0.00000 0.00258 0.00254 2.00253 A7 2.13414 0.00001 0.00000 0.00449 0.00447 2.13861 A8 2.04491 -0.00002 0.00000 -0.00014 -0.00017 2.04475 A9 2.04491 -0.00002 0.00000 -0.00014 -0.00017 2.04475 A10 1.80352 0.00006 0.00000 -0.00597 -0.00596 1.79757 A11 2.08806 -0.00004 0.00000 0.00255 0.00252 2.09058 A12 2.07746 0.00000 0.00000 0.00283 0.00277 2.08022 A13 1.77403 0.00013 0.00000 -0.00129 -0.00129 1.77274 A14 1.58287 -0.00010 0.00000 -0.00847 -0.00847 1.57440 A15 1.99997 -0.00001 0.00000 0.00259 0.00255 2.00253 A16 1.80352 0.00006 0.00000 -0.00597 -0.00596 1.79757 A17 1.58287 -0.00010 0.00000 -0.00847 -0.00847 1.57440 A18 1.77403 0.00013 0.00000 -0.00129 -0.00129 1.77274 A19 2.07746 0.00000 0.00000 0.00283 0.00277 2.08022 A20 2.08806 -0.00004 0.00000 0.00255 0.00252 2.09058 A21 1.99997 -0.00001 0.00000 0.00259 0.00255 2.00253 A22 2.13414 0.00001 0.00000 0.00449 0.00447 2.13861 A23 2.04491 -0.00002 0.00000 -0.00014 -0.00017 2.04475 A24 2.04491 -0.00002 0.00000 -0.00014 -0.00017 2.04475 A25 1.80351 0.00006 0.00000 -0.00596 -0.00595 1.79756 A26 1.58291 -0.00010 0.00000 -0.00851 -0.00851 1.57440 A27 1.77398 0.00013 0.00000 -0.00125 -0.00125 1.77273 A28 2.07748 0.00000 0.00000 0.00281 0.00275 2.08022 A29 2.08804 -0.00004 0.00000 0.00258 0.00254 2.09059 A30 1.99999 -0.00001 0.00000 0.00258 0.00254 2.00253 D1 1.12626 -0.00014 0.00000 0.01014 0.01014 1.13640 D2 -1.64184 -0.00004 0.00000 -0.00255 -0.00255 -1.64439 D3 3.07976 0.00005 0.00000 0.00560 0.00559 3.08534 D4 0.31166 0.00014 0.00000 -0.00709 -0.00710 0.30455 D5 -0.59084 -0.00005 0.00000 0.02290 0.02291 -0.56792 D6 2.92425 0.00004 0.00000 0.01021 0.01022 2.93447 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09628 0.00002 0.00000 0.00037 0.00035 -2.09593 D9 2.17449 0.00004 0.00000 -0.00015 -0.00016 2.17433 D10 -2.17449 -0.00004 0.00000 0.00015 0.00016 -2.17433 D11 2.01241 -0.00002 0.00000 0.00052 0.00051 2.01293 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09628 -0.00002 0.00000 -0.00037 -0.00035 2.09593 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01241 0.00002 0.00000 -0.00052 -0.00051 -2.01293 D16 -1.12627 0.00014 0.00000 -0.01013 -0.01013 -1.13640 D17 -3.07985 -0.00005 0.00000 -0.00553 -0.00552 -3.08537 D18 0.59078 0.00006 0.00000 -0.02285 -0.02286 0.56792 D19 1.64183 0.00004 0.00000 0.00255 0.00256 1.64439 D20 -0.31175 -0.00014 0.00000 0.00716 0.00717 -0.30458 D21 -2.92430 -0.00004 0.00000 -0.01016 -0.01017 -2.93448 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09625 -0.00002 0.00000 -0.00034 -0.00032 2.09592 D24 -2.17454 -0.00004 0.00000 0.00020 0.00021 -2.17434 D25 2.17454 0.00004 0.00000 -0.00020 -0.00021 2.17434 D26 -2.01240 0.00002 0.00000 -0.00054 -0.00053 -2.01292 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09625 0.00002 0.00000 0.00034 0.00032 -2.09592 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01240 -0.00002 0.00000 0.00054 0.00053 2.01292 D31 1.12627 -0.00014 0.00000 0.01013 0.01013 1.13640 D32 -1.64183 -0.00004 0.00000 -0.00255 -0.00256 -1.64439 D33 -0.59078 -0.00006 0.00000 0.02285 0.02286 -0.56792 D34 2.92430 0.00004 0.00000 0.01016 0.01017 2.93448 D35 3.07985 0.00005 0.00000 0.00553 0.00552 3.08537 D36 0.31175 0.00014 0.00000 -0.00716 -0.00717 0.30458 D37 -1.12626 0.00014 0.00000 -0.01014 -0.01014 -1.13640 D38 0.59084 0.00005 0.00000 -0.02290 -0.02291 0.56792 D39 -3.07976 -0.00005 0.00000 -0.00560 -0.00559 -3.08534 D40 1.64184 0.00004 0.00000 0.00255 0.00255 1.64439 D41 -2.92425 -0.00004 0.00000 -0.01021 -0.01022 -2.93447 D42 -0.31166 -0.00014 0.00000 0.00709 0.00710 -0.30455 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.026424 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-6.926455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178740 1.222827 1.115316 2 6 0 -0.413787 -0.000010 1.428841 3 6 0 0.178820 -1.222805 1.115308 4 6 0 0.178820 -1.222805 -1.115308 5 6 0 -0.413787 -0.000010 -1.428841 6 6 0 0.178740 1.222827 -1.115316 7 1 0 -0.346852 2.149263 1.333378 8 1 0 -1.489835 -0.000046 1.610381 9 1 0 -1.489835 -0.000046 -1.610381 10 1 0 1.262802 1.303105 -1.119237 11 1 0 -0.346852 2.149263 -1.333378 12 1 0 1.262802 1.303105 1.119237 13 1 0 -0.346703 -2.149277 1.333383 14 1 0 1.262887 -1.303008 1.119224 15 1 0 1.262887 -1.303008 -1.119224 16 1 0 -0.346703 -2.149277 -1.333383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394531 0.000000 3 C 2.445632 1.394530 0.000000 4 C 3.310105 2.884285 2.230615 0.000000 5 C 2.884295 2.857682 2.884285 1.394530 0.000000 6 C 2.230633 2.884295 3.310105 2.445632 1.394531 7 H 1.087236 2.152433 3.419755 4.200385 3.500530 8 H 2.127123 1.091254 2.127122 3.421831 3.224089 9 H 3.421840 3.224089 3.421831 2.127122 1.091254 10 H 2.484927 3.316890 3.542376 2.748682 2.145906 11 H 2.670325 3.500530 4.200385 3.419755 2.152433 12 H 1.087037 2.145906 2.748682 3.542376 3.316890 13 H 3.419755 2.152431 1.087236 2.670320 3.500533 14 H 2.748678 2.145903 1.087037 2.484908 3.316877 15 H 3.542370 3.316877 2.484908 1.087037 2.145903 16 H 4.200393 3.500533 2.670320 1.087236 2.152431 6 7 8 9 10 6 C 0.000000 7 H 2.670325 0.000000 8 H 3.421840 2.450035 0.000000 9 H 2.127123 3.819903 3.220762 0.000000 10 H 1.087037 3.053242 4.089746 3.084872 0.000000 11 H 1.087236 2.666757 3.819903 2.450035 1.831072 12 H 2.484927 1.831072 3.084872 4.089746 2.238474 13 H 4.200393 4.298540 2.450035 3.819907 4.530430 14 H 3.542370 3.815140 3.084870 4.089735 3.435482 15 H 2.748678 4.530419 4.089735 3.084870 2.606113 16 H 3.419755 5.058563 3.819907 2.450035 3.815142 11 12 13 14 15 11 H 0.000000 12 H 3.053242 0.000000 13 H 5.058563 3.815142 0.000000 14 H 4.530419 2.606113 1.831069 0.000000 15 H 3.815140 3.435482 3.053233 2.238449 0.000000 16 H 4.298540 4.530430 2.666766 3.053233 1.831069 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372562 -1.178288 1.115316 2 6 0 0.372562 0.180542 1.428841 3 6 0 -0.693945 1.022548 1.115308 4 6 0 -0.693945 1.022548 -1.115308 5 6 0 0.372562 0.180542 -1.428841 6 6 0 0.372562 -1.178288 -1.115316 7 1 0 1.249531 -1.782817 1.333378 8 1 0 1.340902 0.649793 1.610381 9 1 0 1.340902 0.649793 -1.610381 10 1 0 -0.568000 -1.723245 -1.119237 11 1 0 1.249531 -1.782817 -1.333378 12 1 0 -0.568000 -1.723245 1.119237 13 1 0 -0.625012 2.085455 1.333383 14 1 0 -1.704490 0.622009 1.119224 15 1 0 -1.704490 0.622009 -1.119224 16 1 0 -0.625012 2.085455 -1.333383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4228174 3.5297595 2.2623062 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5174349705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 2.24D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat Reoptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974655 0.000000 0.000000 -0.223712 Ang= -25.85 deg. Initial guess 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') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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(RB3LYP) = -234.554426395 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000046111 0.000031230 0.000092179 2 6 -0.000120726 -0.000034711 0.000273494 3 6 0.000034058 -0.000026533 0.000202746 4 6 0.000034058 -0.000026533 -0.000202746 5 6 -0.000120726 -0.000034711 -0.000273494 6 6 0.000046111 0.000031230 -0.000092179 7 1 0.000029815 -0.000044871 0.000044880 8 1 0.000033076 0.000019043 -0.000071782 9 1 0.000033076 0.000019043 0.000071782 10 1 -0.000019967 -0.000001930 -0.000032296 11 1 0.000029815 -0.000044871 -0.000044880 12 1 -0.000019967 -0.000001930 0.000032296 13 1 0.000023914 0.000046830 0.000038251 14 1 -0.000026282 0.000010943 -0.000018630 15 1 -0.000026282 0.000010943 0.000018630 16 1 0.000023914 0.000046830 -0.000038251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273494 RMS 0.000082539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317304 RMS 0.000055615 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03602 0.00240 0.00744 0.00836 0.01292 Eigenvalues --- 0.01468 0.02543 0.02657 0.03215 0.03321 Eigenvalues --- 0.03964 0.04124 0.04406 0.05059 0.05402 Eigenvalues --- 0.05483 0.05551 0.05638 0.05853 0.06213 Eigenvalues --- 0.06894 0.07221 0.07994 0.10931 0.11013 Eigenvalues --- 0.12173 0.13474 0.18615 0.37721 0.37898 Eigenvalues --- 0.38197 0.38311 0.38602 0.38822 0.38853 Eigenvalues --- 0.38883 0.38915 0.38928 0.41136 0.46074 Eigenvalues --- 0.46254 0.54455 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D18 1 -0.57401 0.56015 -0.12352 0.12352 0.12295 D33 D41 D6 D38 D5 1 -0.12295 -0.12086 0.12086 -0.11791 0.11791 RFO step: Lambda0=9.279474137D-08 Lambda=-6.45825271D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200065 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63528 0.00003 0.00000 -0.00039 -0.00039 2.63489 R2 4.21529 0.00028 0.00000 0.01359 0.01359 4.22888 R3 2.05458 -0.00004 0.00000 -0.00015 -0.00015 2.05443 R4 2.05420 -0.00002 0.00000 -0.00008 -0.00008 2.05412 R5 2.63528 0.00001 0.00000 -0.00009 -0.00009 2.63519 R6 2.06217 -0.00004 0.00000 -0.00013 -0.00013 2.06204 R7 4.21525 0.00032 0.00000 0.01106 0.01106 4.22631 R8 2.05458 -0.00005 0.00000 -0.00016 -0.00016 2.05442 R9 2.05420 -0.00002 0.00000 -0.00010 -0.00010 2.05410 R10 2.63528 0.00001 0.00000 -0.00009 -0.00009 2.63519 R11 2.05420 -0.00002 0.00000 -0.00010 -0.00010 2.05410 R12 2.05458 -0.00005 0.00000 -0.00016 -0.00016 2.05442 R13 2.63528 0.00003 0.00000 -0.00039 -0.00039 2.63489 R14 2.06217 -0.00004 0.00000 -0.00013 -0.00013 2.06204 R15 2.05420 -0.00002 0.00000 -0.00008 -0.00008 2.05412 R16 2.05458 -0.00004 0.00000 -0.00015 -0.00015 2.05443 A1 1.79756 0.00005 0.00000 -0.00146 -0.00146 1.79610 A2 2.09059 -0.00003 0.00000 0.00050 0.00049 2.09108 A3 2.08022 -0.00001 0.00000 0.00060 0.00060 2.08082 A4 1.77273 0.00002 0.00000 -0.00036 -0.00036 1.77238 A5 1.57440 0.00000 0.00000 -0.00163 -0.00163 1.57277 A6 2.00253 0.00000 0.00000 0.00061 0.00060 2.00313 A7 2.13861 -0.00012 0.00000 0.00016 0.00016 2.13876 A8 2.04475 0.00004 0.00000 0.00008 0.00008 2.04483 A9 2.04475 0.00007 0.00000 0.00038 0.00038 2.04512 A10 1.79757 0.00004 0.00000 -0.00099 -0.00099 1.79658 A11 2.09058 -0.00002 0.00000 0.00051 0.00051 2.09110 A12 2.08022 0.00000 0.00000 0.00026 0.00026 2.08048 A13 1.77274 0.00002 0.00000 -0.00015 -0.00015 1.77259 A14 1.57440 -0.00003 0.00000 -0.00175 -0.00175 1.57265 A15 2.00253 0.00001 0.00000 0.00064 0.00064 2.00316 A16 1.79757 0.00004 0.00000 -0.00099 -0.00099 1.79658 A17 1.57440 -0.00003 0.00000 -0.00175 -0.00175 1.57265 A18 1.77274 0.00002 0.00000 -0.00015 -0.00015 1.77259 A19 2.08022 0.00000 0.00000 0.00026 0.00026 2.08048 A20 2.09058 -0.00002 0.00000 0.00051 0.00051 2.09110 A21 2.00253 0.00001 0.00000 0.00064 0.00064 2.00316 A22 2.13861 -0.00012 0.00000 0.00016 0.00016 2.13876 A23 2.04475 0.00007 0.00000 0.00038 0.00038 2.04512 A24 2.04475 0.00004 0.00000 0.00008 0.00008 2.04483 A25 1.79756 0.00005 0.00000 -0.00146 -0.00146 1.79610 A26 1.57440 0.00000 0.00000 -0.00163 -0.00163 1.57277 A27 1.77273 0.00002 0.00000 -0.00036 -0.00036 1.77238 A28 2.08022 -0.00001 0.00000 0.00060 0.00060 2.08082 A29 2.09059 -0.00003 0.00000 0.00050 0.00049 2.09108 A30 2.00253 0.00000 0.00000 0.00061 0.00060 2.00313 D1 1.13640 -0.00002 0.00000 0.00239 0.00238 1.13878 D2 -1.64439 0.00001 0.00000 0.00036 0.00036 -1.64403 D3 3.08534 0.00002 0.00000 0.00115 0.00115 3.08649 D4 0.30455 0.00005 0.00000 -0.00087 -0.00087 0.30368 D5 -0.56792 -0.00005 0.00000 0.00500 0.00500 -0.56292 D6 2.93447 -0.00001 0.00000 0.00298 0.00298 2.93745 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09593 0.00000 0.00000 0.00002 0.00002 -2.09591 D9 2.17433 0.00000 0.00000 -0.00020 -0.00020 2.17413 D10 -2.17433 0.00000 0.00000 0.00020 0.00020 -2.17413 D11 2.01293 0.00000 0.00000 0.00021 0.00021 2.01314 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09593 0.00000 0.00000 -0.00002 -0.00002 2.09591 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01293 0.00000 0.00000 -0.00021 -0.00021 -2.01314 D16 -1.13640 0.00003 0.00000 -0.00262 -0.00262 -1.13902 D17 -3.08537 -0.00002 0.00000 -0.00197 -0.00197 -3.08734 D18 0.56792 0.00002 0.00000 -0.00520 -0.00520 0.56272 D19 1.64439 -0.00001 0.00000 -0.00065 -0.00065 1.64374 D20 -0.30458 -0.00005 0.00000 -0.00001 -0.00001 -0.30459 D21 -2.93448 -0.00002 0.00000 -0.00324 -0.00324 -2.93771 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09592 -0.00001 0.00000 -0.00034 -0.00034 2.09559 D24 -2.17434 0.00000 0.00000 -0.00010 -0.00010 -2.17444 D25 2.17434 0.00000 0.00000 0.00010 0.00010 2.17444 D26 -2.01292 0.00000 0.00000 -0.00024 -0.00024 -2.01316 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09592 0.00001 0.00000 0.00034 0.00034 -2.09559 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01292 0.00000 0.00000 0.00024 0.00024 2.01316 D31 1.13640 -0.00003 0.00000 0.00262 0.00262 1.13902 D32 -1.64439 0.00001 0.00000 0.00065 0.00065 -1.64374 D33 -0.56792 -0.00002 0.00000 0.00520 0.00520 -0.56272 D34 2.93448 0.00002 0.00000 0.00324 0.00324 2.93771 D35 3.08537 0.00002 0.00000 0.00197 0.00197 3.08734 D36 0.30458 0.00005 0.00000 0.00001 0.00001 0.30459 D37 -1.13640 0.00002 0.00000 -0.00239 -0.00238 -1.13878 D38 0.56792 0.00005 0.00000 -0.00500 -0.00500 0.56292 D39 -3.08534 -0.00002 0.00000 -0.00115 -0.00115 -3.08649 D40 1.64439 -0.00001 0.00000 -0.00036 -0.00036 1.64403 D41 -2.93447 0.00001 0.00000 -0.00298 -0.00298 -2.93745 D42 -0.30455 -0.00005 0.00000 0.00087 0.00087 -0.30368 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006796 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-3.182715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178874 1.222712 1.118913 2 6 0 -0.414419 -0.000036 1.430413 3 6 0 0.178852 -1.222801 1.118234 4 6 0 0.178852 -1.222801 -1.118234 5 6 0 -0.414419 -0.000036 -1.430413 6 6 0 0.178874 1.222712 -1.118913 7 1 0 -0.346404 2.149325 1.336581 8 1 0 -1.490568 0.000120 1.610930 9 1 0 -1.490568 0.000120 -1.610930 10 1 0 1.262940 1.302390 -1.121061 11 1 0 -0.346404 2.149325 -1.336581 12 1 0 1.262940 1.302390 1.121061 13 1 0 -0.346138 -2.149516 1.336132 14 1 0 1.262935 -1.302147 1.120249 15 1 0 1.262935 -1.302147 -1.120249 16 1 0 -0.346138 -2.149516 -1.336132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394324 0.000000 3 C 2.445513 1.394482 0.000000 4 C 3.314417 2.888378 2.236468 0.000000 5 C 2.888974 2.860826 2.888378 1.394482 0.000000 6 C 2.237826 2.888974 3.314417 2.445513 1.394324 7 H 1.087156 2.152482 3.419766 4.203955 3.504373 8 H 2.126934 1.091185 2.127263 3.425031 3.226123 9 H 3.425465 3.226123 3.425031 2.127263 1.091185 10 H 2.489786 3.319618 3.544895 2.748062 2.146053 11 H 2.676561 3.504373 4.203955 3.419766 2.152482 12 H 1.086993 2.146053 2.748062 3.544895 3.319618 13 H 3.419757 2.152630 1.087150 2.675505 3.504098 14 H 2.747745 2.145976 1.086985 2.488441 3.318868 15 H 3.544566 3.318868 2.488441 1.086985 2.145976 16 H 4.204141 3.504098 2.675505 1.087150 2.152630 6 7 8 9 10 6 C 0.000000 7 H 2.676561 0.000000 8 H 3.425465 2.450196 0.000000 9 H 2.126934 3.823089 3.221861 0.000000 10 H 1.086993 3.057334 4.091637 3.085075 0.000000 11 H 1.087156 2.673161 3.823089 2.450196 1.831321 12 H 2.489786 1.831321 3.085075 4.091637 2.242122 13 H 4.204141 4.298840 2.450748 3.823066 4.532393 14 H 3.544566 3.814372 3.085198 4.091090 3.436144 15 H 2.747745 4.531958 4.091090 3.085198 2.604537 16 H 3.419757 5.061958 3.823066 2.450748 3.814583 11 12 13 14 15 11 H 0.000000 12 H 3.057334 0.000000 13 H 5.061958 3.814583 0.000000 14 H 4.531958 2.604537 1.831326 0.000000 15 H 3.814372 3.436144 3.056298 2.240498 0.000000 16 H 4.298840 4.532393 2.672265 3.056298 1.831326 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178750 -1.222738 1.118913 2 6 0 0.414532 0.000014 1.430413 3 6 0 -0.178750 1.222774 1.118234 4 6 0 -0.178750 1.222774 -1.118234 5 6 0 0.414532 0.000014 -1.430413 6 6 0 -0.178750 -1.222738 -1.118913 7 1 0 0.346537 -2.149346 1.336581 8 1 0 1.490682 -0.000131 1.610930 9 1 0 1.490682 -0.000131 -1.610930 10 1 0 -1.262815 -1.302427 -1.121061 11 1 0 0.346537 -2.149346 -1.336581 12 1 0 -1.262815 -1.302427 1.121061 13 1 0 0.346232 2.149494 1.336132 14 1 0 -1.262834 1.302111 1.120249 15 1 0 -1.262834 1.302111 -1.120249 16 1 0 0.346232 2.149494 -1.336132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4226208 3.5168930 2.2573206 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3747504892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 2.25D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat Reoptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974658 0.000000 0.000000 0.223702 Ang= 25.85 deg. Initial guess 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') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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(RB3LYP) = -234.554446916 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000029246 -0.000028320 0.000123816 2 6 0.000055856 0.000044296 -0.000104307 3 6 -0.000019117 0.000022088 -0.000002666 4 6 -0.000019117 0.000022088 0.000002666 5 6 0.000055856 0.000044296 0.000104307 6 6 -0.000029246 -0.000028320 -0.000123816 7 1 0.000003882 -0.000010568 0.000002459 8 1 0.000017202 -0.000020437 0.000066109 9 1 0.000017202 -0.000020437 -0.000066109 10 1 -0.000015942 -0.000005934 -0.000001139 11 1 0.000003882 -0.000010568 -0.000002459 12 1 -0.000015942 -0.000005934 0.000001139 13 1 0.000001249 0.000009360 0.000005534 14 1 -0.000013883 -0.000010484 0.000056302 15 1 -0.000013883 -0.000010484 -0.000056302 16 1 0.000001249 0.000009360 -0.000005534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123816 RMS 0.000042284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102146 RMS 0.000021563 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03664 0.00240 0.00515 0.00744 0.01292 Eigenvalues --- 0.01643 0.02543 0.02674 0.03211 0.03321 Eigenvalues --- 0.03964 0.04124 0.04406 0.05062 0.05402 Eigenvalues --- 0.05458 0.05551 0.05638 0.05853 0.06214 Eigenvalues --- 0.06825 0.07221 0.07900 0.10930 0.11013 Eigenvalues --- 0.12172 0.13474 0.18688 0.37721 0.37889 Eigenvalues --- 0.38197 0.38311 0.38602 0.38822 0.38845 Eigenvalues --- 0.38883 0.38911 0.38915 0.41136 0.46073 Eigenvalues --- 0.46254 0.54417 Eigenvectors required to have negative eigenvalues: R2 R7 D38 D5 D41 1 -0.59594 0.53585 0.13257 -0.13257 0.12570 D6 D21 D34 D18 D33 1 -0.12570 -0.11967 0.11967 -0.10903 0.10903 RFO step: Lambda0=1.336201863D-07 Lambda=-1.61758996D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141001 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 ClnCor: largest displacement from symmetrization is 9.49D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63489 -0.00006 0.00000 -0.00019 -0.00019 2.63470 R2 4.22888 0.00010 0.00000 0.00554 0.00554 4.23441 R3 2.05443 -0.00001 0.00000 -0.00008 -0.00008 2.05435 R4 2.05412 -0.00002 0.00000 -0.00009 -0.00009 2.05403 R5 2.63519 -0.00003 0.00000 -0.00062 -0.00062 2.63457 R6 2.06204 -0.00001 0.00000 -0.00002 -0.00002 2.06202 R7 4.22631 0.00005 0.00000 0.00895 0.00895 4.23527 R8 2.05442 -0.00001 0.00000 -0.00006 -0.00006 2.05435 R9 2.05410 -0.00001 0.00000 -0.00008 -0.00008 2.05403 R10 2.63519 -0.00003 0.00000 -0.00062 -0.00062 2.63457 R11 2.05410 -0.00001 0.00000 -0.00008 -0.00008 2.05403 R12 2.05442 -0.00001 0.00000 -0.00006 -0.00006 2.05435 R13 2.63489 -0.00006 0.00000 -0.00019 -0.00019 2.63470 R14 2.06204 -0.00001 0.00000 -0.00002 -0.00002 2.06202 R15 2.05412 -0.00002 0.00000 -0.00009 -0.00009 2.05403 R16 2.05443 -0.00001 0.00000 -0.00008 -0.00008 2.05435 A1 1.79610 -0.00001 0.00000 -0.00061 -0.00061 1.79550 A2 2.09108 0.00000 0.00000 0.00019 0.00019 2.09127 A3 2.08082 0.00000 0.00000 0.00018 0.00018 2.08100 A4 1.77238 0.00002 0.00000 0.00010 0.00010 1.77248 A5 1.57277 0.00000 0.00000 -0.00101 -0.00101 1.57176 A6 2.00313 0.00000 0.00000 0.00036 0.00036 2.00349 A7 2.13876 0.00003 0.00000 0.00096 0.00096 2.13972 A8 2.04483 0.00000 0.00000 0.00036 0.00036 2.04519 A9 2.04512 -0.00003 0.00000 -0.00007 -0.00007 2.04505 A10 1.79658 0.00000 0.00000 -0.00123 -0.00123 1.79534 A11 2.09110 -0.00001 0.00000 0.00021 0.00021 2.09130 A12 2.08048 0.00000 0.00000 0.00068 0.00068 2.08116 A13 1.77259 0.00001 0.00000 -0.00027 -0.00027 1.77232 A14 1.57265 0.00003 0.00000 -0.00096 -0.00096 1.57169 A15 2.00316 -0.00001 0.00000 0.00034 0.00034 2.00350 A16 1.79658 0.00000 0.00000 -0.00123 -0.00123 1.79534 A17 1.57265 0.00003 0.00000 -0.00096 -0.00096 1.57169 A18 1.77259 0.00001 0.00000 -0.00027 -0.00027 1.77232 A19 2.08048 0.00000 0.00000 0.00068 0.00068 2.08116 A20 2.09110 -0.00001 0.00000 0.00021 0.00021 2.09130 A21 2.00316 -0.00001 0.00000 0.00034 0.00034 2.00350 A22 2.13876 0.00003 0.00000 0.00096 0.00096 2.13972 A23 2.04512 -0.00003 0.00000 -0.00007 -0.00007 2.04505 A24 2.04483 0.00000 0.00000 0.00036 0.00036 2.04519 A25 1.79610 -0.00001 0.00000 -0.00061 -0.00061 1.79550 A26 1.57277 0.00000 0.00000 -0.00101 -0.00101 1.57176 A27 1.77238 0.00002 0.00000 0.00010 0.00010 1.77248 A28 2.08082 0.00000 0.00000 0.00018 0.00018 2.08100 A29 2.09108 0.00000 0.00000 0.00019 0.00019 2.09127 A30 2.00313 0.00000 0.00000 0.00036 0.00036 2.00349 D1 1.13878 -0.00001 0.00000 0.00158 0.00158 1.14036 D2 -1.64403 -0.00002 0.00000 -0.00238 -0.00238 -1.64641 D3 3.08649 0.00001 0.00000 0.00137 0.00137 3.08786 D4 0.30368 -0.00001 0.00000 -0.00258 -0.00258 0.30110 D5 -0.56292 0.00001 0.00000 0.00308 0.00308 -0.55984 D6 2.93745 -0.00001 0.00000 -0.00088 -0.00088 2.93658 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09591 0.00000 0.00000 0.00016 0.00016 -2.09575 D9 2.17413 0.00000 0.00000 0.00001 0.00001 2.17414 D10 -2.17413 0.00000 0.00000 -0.00001 -0.00001 -2.17414 D11 2.01314 0.00000 0.00000 0.00015 0.00015 2.01329 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09591 0.00000 0.00000 -0.00016 -0.00016 2.09575 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01314 0.00000 0.00000 -0.00015 -0.00015 -2.01329 D16 -1.13902 0.00000 0.00000 -0.00127 -0.00127 -1.14029 D17 -3.08734 -0.00001 0.00000 -0.00016 -0.00016 -3.08750 D18 0.56272 0.00003 0.00000 -0.00293 -0.00293 0.55978 D19 1.64374 0.00002 0.00000 0.00277 0.00277 1.64651 D20 -0.30459 0.00001 0.00000 0.00388 0.00388 -0.30070 D21 -2.93771 0.00005 0.00000 0.00111 0.00111 -2.93661 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09559 0.00000 0.00000 0.00029 0.00029 2.09587 D24 -2.17444 0.00000 0.00000 0.00039 0.00039 -2.17405 D25 2.17444 0.00000 0.00000 -0.00039 -0.00039 2.17405 D26 -2.01316 0.00000 0.00000 -0.00010 -0.00010 -2.01326 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09559 0.00000 0.00000 -0.00029 -0.00029 -2.09587 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01316 0.00000 0.00000 0.00010 0.00010 2.01326 D31 1.13902 0.00000 0.00000 0.00127 0.00127 1.14029 D32 -1.64374 -0.00002 0.00000 -0.00277 -0.00277 -1.64651 D33 -0.56272 -0.00003 0.00000 0.00293 0.00293 -0.55978 D34 2.93771 -0.00005 0.00000 -0.00111 -0.00111 2.93661 D35 3.08734 0.00001 0.00000 0.00016 0.00016 3.08750 D36 0.30459 -0.00001 0.00000 -0.00388 -0.00388 0.30070 D37 -1.13878 0.00001 0.00000 -0.00158 -0.00158 -1.14036 D38 0.56292 -0.00001 0.00000 -0.00308 -0.00308 0.55984 D39 -3.08649 -0.00001 0.00000 -0.00137 -0.00137 -3.08786 D40 1.64403 0.00002 0.00000 0.00238 0.00238 1.64641 D41 -2.93745 0.00001 0.00000 0.00088 0.00088 -2.93658 D42 -0.30368 0.00001 0.00000 0.00258 0.00258 -0.30110 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004992 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-7.419930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178819 1.222927 1.120378 2 6 0 -0.414311 0.000000 1.431032 3 6 0 0.178930 -1.222852 1.120603 4 6 0 0.178930 -1.222852 -1.120603 5 6 0 -0.414311 0.000000 -1.431032 6 6 0 0.178819 1.222927 -1.120378 7 1 0 -0.346573 2.149404 1.338149 8 1 0 -1.490109 -0.000121 1.613572 9 1 0 -1.490109 -0.000121 -1.613572 10 1 0 1.262840 1.302607 -1.121429 11 1 0 -0.346573 2.149404 -1.338149 12 1 0 1.262840 1.302607 1.121429 13 1 0 -0.346473 -2.149361 1.338208 14 1 0 1.262949 -1.302557 1.121573 15 1 0 1.262949 -1.302557 -1.121573 16 1 0 -0.346473 -2.149361 -1.338208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394224 0.000000 3 C 2.445779 1.394155 0.000000 4 C 3.317202 2.891046 2.241206 0.000000 5 C 2.890856 2.862064 2.891046 1.394155 0.000000 6 C 2.240756 2.890856 3.317202 2.445779 1.394224 7 H 1.087116 2.152476 3.419882 4.206391 3.506122 8 H 2.127065 1.091175 2.126919 3.428772 3.229080 9 H 3.428651 3.229080 3.428772 2.126919 1.091175 10 H 2.491415 3.320343 3.546761 2.748237 2.146037 11 H 2.679319 3.506122 4.206391 3.419882 2.152476 12 H 1.086946 2.146037 2.748237 3.546761 3.320343 13 H 3.419899 2.152434 1.087116 2.679594 3.506144 14 H 2.748347 2.146071 1.086945 2.491747 3.320489 15 H 3.546794 3.320489 2.491747 1.086945 2.146071 16 H 4.206294 3.506144 2.679594 1.087116 2.152434 6 7 8 9 10 6 C 0.000000 7 H 2.679319 0.000000 8 H 3.428651 2.450304 0.000000 9 H 2.127065 3.826328 3.227144 0.000000 10 H 1.086946 3.058888 4.093416 3.085131 0.000000 11 H 1.087116 2.676298 3.826328 2.450304 1.831459 12 H 2.491415 1.831459 3.085131 4.093416 2.242858 13 H 4.206294 4.298766 2.450095 3.826244 4.533849 14 H 3.546794 3.814905 3.085082 4.093493 3.437722 15 H 2.748347 4.533964 4.093493 3.085082 2.605164 16 H 3.419899 5.063820 3.826244 2.450095 3.814835 11 12 13 14 15 11 H 0.000000 12 H 3.058888 0.000000 13 H 5.063820 3.814835 0.000000 14 H 4.533964 2.605164 1.831461 0.000000 15 H 3.814905 3.437722 3.059059 2.243146 0.000000 16 H 4.298766 4.533849 2.676416 3.059059 1.831461 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178733 -1.222901 1.120378 2 6 0 0.414453 0.000000 1.431032 3 6 0 -0.178733 1.222879 1.120603 4 6 0 -0.178733 1.222879 -1.120603 5 6 0 0.414453 0.000000 -1.431032 6 6 0 -0.178733 -1.222901 -1.120378 7 1 0 0.346617 -2.149402 1.338149 8 1 0 1.490251 0.000071 1.613572 9 1 0 1.490251 0.000071 -1.613572 10 1 0 -1.262757 -1.302531 -1.121429 11 1 0 0.346617 -2.149402 -1.338149 12 1 0 -1.262757 -1.302531 1.121429 13 1 0 0.346713 2.149364 1.338208 14 1 0 -1.262748 1.302633 1.121573 15 1 0 -1.262748 1.302633 -1.121573 16 1 0 0.346713 2.149364 -1.338208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4220825 3.5098436 2.2541862 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2929761435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 2.25D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat Reoptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Initial guess 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') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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(RB3LYP) = -234.554447211 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007345 0.000009910 -0.000075811 2 6 -0.000016857 -0.000015251 0.000056781 3 6 0.000006036 -0.000010964 -0.000034071 4 6 0.000006036 -0.000010964 0.000034071 5 6 -0.000016857 -0.000015251 -0.000056781 6 6 0.000007345 0.000009910 0.000075811 7 1 0.000000086 0.000002329 -0.000002442 8 1 -0.000003785 0.000008995 -0.000024225 9 1 -0.000003785 0.000008995 0.000024225 10 1 0.000003284 0.000003953 -0.000002908 11 1 0.000000086 0.000002329 0.000002442 12 1 0.000003284 0.000003953 0.000002908 13 1 0.000000472 -0.000001497 0.000001246 14 1 0.000003420 0.000002527 -0.000008862 15 1 0.000003420 0.000002527 0.000008862 16 1 0.000000472 -0.000001497 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075811 RMS 0.000022161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057780 RMS 0.000009235 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03686 0.00240 0.00744 0.00833 0.01292 Eigenvalues --- 0.01607 0.02543 0.02678 0.03215 0.03321 Eigenvalues --- 0.03963 0.04124 0.04406 0.05061 0.05402 Eigenvalues --- 0.05498 0.05551 0.05638 0.05848 0.06213 Eigenvalues --- 0.06942 0.07220 0.08045 0.10930 0.11012 Eigenvalues --- 0.12175 0.13473 0.18631 0.37721 0.37865 Eigenvalues --- 0.38197 0.38311 0.38602 0.38810 0.38822 Eigenvalues --- 0.38883 0.38893 0.38915 0.41135 0.46073 Eigenvalues --- 0.46254 0.54349 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D5 1 -0.57403 0.55983 0.12481 -0.12481 -0.12458 D38 D21 D34 D18 D33 1 0.12458 -0.11977 0.11977 -0.11632 0.11632 RFO step: Lambda0=1.811987105D-08 Lambda=-3.76089647D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051914 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00002 0.00000 0.00009 0.00009 2.63479 R2 4.23441 -0.00006 0.00000 -0.00262 -0.00262 4.23179 R3 2.05435 0.00000 0.00000 0.00003 0.00003 2.05438 R4 2.05403 0.00000 0.00000 0.00003 0.00003 2.05406 R5 2.63457 0.00002 0.00000 0.00022 0.00022 2.63479 R6 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R7 4.23527 -0.00003 0.00000 -0.00354 -0.00354 4.23173 R8 2.05435 0.00000 0.00000 0.00002 0.00002 2.05438 R9 2.05403 0.00000 0.00000 0.00003 0.00003 2.05406 R10 2.63457 0.00002 0.00000 0.00022 0.00022 2.63479 R11 2.05403 0.00000 0.00000 0.00003 0.00003 2.05406 R12 2.05435 0.00000 0.00000 0.00002 0.00002 2.05438 R13 2.63470 0.00002 0.00000 0.00009 0.00009 2.63479 R14 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R15 2.05403 0.00000 0.00000 0.00003 0.00003 2.05406 R16 2.05435 0.00000 0.00000 0.00003 0.00003 2.05438 A1 1.79550 0.00001 0.00000 0.00033 0.00033 1.79583 A2 2.09127 0.00000 0.00000 -0.00011 -0.00011 2.09116 A3 2.08100 0.00000 0.00000 -0.00010 -0.00010 2.08090 A4 1.77248 -0.00001 0.00000 0.00002 0.00002 1.77251 A5 1.57176 0.00000 0.00000 0.00044 0.00044 1.57221 A6 2.00349 0.00000 0.00000 -0.00017 -0.00017 2.00332 A7 2.13972 -0.00001 0.00000 -0.00034 -0.00034 2.13937 A8 2.04519 0.00000 0.00000 -0.00013 -0.00013 2.04506 A9 2.04505 0.00001 0.00000 0.00001 0.00001 2.04506 A10 1.79534 0.00000 0.00000 0.00050 0.00050 1.79584 A11 2.09130 0.00000 0.00000 -0.00014 -0.00014 2.09117 A12 2.08116 0.00000 0.00000 -0.00026 -0.00026 2.08090 A13 1.77232 0.00000 0.00000 0.00017 0.00017 1.77250 A14 1.57169 0.00000 0.00000 0.00049 0.00049 1.57218 A15 2.00350 0.00000 0.00000 -0.00017 -0.00017 2.00332 A16 1.79534 0.00000 0.00000 0.00050 0.00050 1.79584 A17 1.57169 0.00000 0.00000 0.00049 0.00049 1.57218 A18 1.77232 0.00000 0.00000 0.00017 0.00017 1.77250 A19 2.08116 0.00000 0.00000 -0.00026 -0.00026 2.08090 A20 2.09130 0.00000 0.00000 -0.00014 -0.00014 2.09117 A21 2.00350 0.00000 0.00000 -0.00017 -0.00017 2.00332 A22 2.13972 -0.00001 0.00000 -0.00034 -0.00034 2.13937 A23 2.04505 0.00001 0.00000 0.00001 0.00001 2.04506 A24 2.04519 0.00000 0.00000 -0.00013 -0.00013 2.04506 A25 1.79550 0.00001 0.00000 0.00033 0.00033 1.79583 A26 1.57176 0.00000 0.00000 0.00044 0.00044 1.57221 A27 1.77248 -0.00001 0.00000 0.00002 0.00002 1.77251 A28 2.08100 0.00000 0.00000 -0.00010 -0.00010 2.08090 A29 2.09127 0.00000 0.00000 -0.00011 -0.00011 2.09116 A30 2.00349 0.00000 0.00000 -0.00017 -0.00017 2.00332 D1 1.14036 0.00000 0.00000 -0.00073 -0.00073 1.13963 D2 -1.64641 0.00001 0.00000 0.00075 0.00075 -1.64565 D3 3.08786 0.00000 0.00000 -0.00052 -0.00052 3.08734 D4 0.30110 0.00000 0.00000 0.00097 0.00097 0.30206 D5 -0.55984 -0.00001 0.00000 -0.00142 -0.00142 -0.56127 D6 2.93658 0.00000 0.00000 0.00006 0.00006 2.93664 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09575 0.00000 0.00000 -0.00006 -0.00006 -2.09581 D9 2.17414 0.00000 0.00000 0.00002 0.00002 2.17416 D10 -2.17414 0.00000 0.00000 -0.00002 -0.00002 -2.17416 D11 2.01329 0.00000 0.00000 -0.00008 -0.00008 2.01321 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09575 0.00000 0.00000 0.00006 0.00006 2.09581 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01329 0.00000 0.00000 0.00008 0.00008 -2.01321 D16 -1.14029 0.00000 0.00000 0.00065 0.00065 -1.13964 D17 -3.08750 0.00000 0.00000 0.00015 0.00015 -3.08735 D18 0.55978 0.00000 0.00000 0.00145 0.00145 0.56123 D19 1.64651 -0.00001 0.00000 -0.00086 -0.00086 1.64564 D20 -0.30070 -0.00001 0.00000 -0.00136 -0.00136 -0.30207 D21 -2.93661 -0.00001 0.00000 -0.00007 -0.00007 -2.93667 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09587 0.00000 0.00000 -0.00007 -0.00007 2.09580 D24 -2.17405 0.00000 0.00000 -0.00012 -0.00012 -2.17417 D25 2.17405 0.00000 0.00000 0.00012 0.00012 2.17417 D26 -2.01326 0.00000 0.00000 0.00005 0.00005 -2.01321 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09587 0.00000 0.00000 0.00007 0.00007 -2.09580 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01326 0.00000 0.00000 -0.00005 -0.00005 2.01321 D31 1.14029 0.00000 0.00000 -0.00065 -0.00065 1.13964 D32 -1.64651 0.00001 0.00000 0.00086 0.00086 -1.64564 D33 -0.55978 0.00000 0.00000 -0.00145 -0.00145 -0.56123 D34 2.93661 0.00001 0.00000 0.00007 0.00007 2.93667 D35 3.08750 0.00000 0.00000 -0.00015 -0.00015 3.08735 D36 0.30070 0.00001 0.00000 0.00136 0.00136 0.30207 D37 -1.14036 0.00000 0.00000 0.00073 0.00073 -1.13963 D38 0.55984 0.00001 0.00000 0.00142 0.00142 0.56127 D39 -3.08786 0.00000 0.00000 0.00052 0.00052 -3.08734 D40 1.64641 -0.00001 0.00000 -0.00075 -0.00075 1.64565 D41 -2.93658 0.00000 0.00000 -0.00006 -0.00006 -2.93664 D42 -0.30110 0.00000 0.00000 -0.00097 -0.00097 -0.30206 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001769 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-1.789847D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2408 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3942 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2412 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0871 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3942 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0871 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.8744 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.821 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.2328 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.5557 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.0554 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7917 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5969 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1805 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1728 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.8656 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.8228 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.2417 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.5467 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.0511 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.792 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.8656 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.0511 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.5467 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.2417 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.8228 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.792 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.5969 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1728 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1805 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.8744 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.0554 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.5557 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.2328 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.821 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7917 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.338 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3321 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.9216 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2515 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -32.0765 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 168.2534 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0777 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.5693 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.5693 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.353 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0777 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.353 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -65.3336 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.9006 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 32.0733 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.338 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2291 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -168.2552 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0846 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.564 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.564 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.3514 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0846 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3514 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 65.3336 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.338 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -32.0733 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 168.2552 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.9006 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2291 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -65.338 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 32.0765 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.9216 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.3321 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -168.2534 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178819 1.222927 1.120378 2 6 0 -0.414311 0.000000 1.431032 3 6 0 0.178930 -1.222852 1.120603 4 6 0 0.178930 -1.222852 -1.120603 5 6 0 -0.414311 0.000000 -1.431032 6 6 0 0.178819 1.222927 -1.120378 7 1 0 -0.346573 2.149404 1.338149 8 1 0 -1.490109 -0.000121 1.613572 9 1 0 -1.490109 -0.000121 -1.613572 10 1 0 1.262840 1.302607 -1.121429 11 1 0 -0.346573 2.149404 -1.338149 12 1 0 1.262840 1.302607 1.121429 13 1 0 -0.346473 -2.149361 1.338208 14 1 0 1.262949 -1.302557 1.121573 15 1 0 1.262949 -1.302557 -1.121573 16 1 0 -0.346473 -2.149361 -1.338208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394224 0.000000 3 C 2.445779 1.394155 0.000000 4 C 3.317202 2.891046 2.241206 0.000000 5 C 2.890856 2.862064 2.891046 1.394155 0.000000 6 C 2.240756 2.890856 3.317202 2.445779 1.394224 7 H 1.087116 2.152476 3.419882 4.206391 3.506122 8 H 2.127065 1.091175 2.126919 3.428772 3.229080 9 H 3.428651 3.229080 3.428772 2.126919 1.091175 10 H 2.491415 3.320343 3.546761 2.748237 2.146037 11 H 2.679319 3.506122 4.206391 3.419882 2.152476 12 H 1.086946 2.146037 2.748237 3.546761 3.320343 13 H 3.419899 2.152434 1.087116 2.679594 3.506144 14 H 2.748347 2.146071 1.086945 2.491747 3.320489 15 H 3.546794 3.320489 2.491747 1.086945 2.146071 16 H 4.206294 3.506144 2.679594 1.087116 2.152434 6 7 8 9 10 6 C 0.000000 7 H 2.679319 0.000000 8 H 3.428651 2.450304 0.000000 9 H 2.127065 3.826328 3.227144 0.000000 10 H 1.086946 3.058888 4.093416 3.085131 0.000000 11 H 1.087116 2.676298 3.826328 2.450304 1.831459 12 H 2.491415 1.831459 3.085131 4.093416 2.242858 13 H 4.206294 4.298766 2.450095 3.826244 4.533849 14 H 3.546794 3.814905 3.085082 4.093493 3.437722 15 H 2.748347 4.533964 4.093493 3.085082 2.605164 16 H 3.419899 5.063820 3.826244 2.450095 3.814835 11 12 13 14 15 11 H 0.000000 12 H 3.058888 0.000000 13 H 5.063820 3.814835 0.000000 14 H 4.533964 2.605164 1.831461 0.000000 15 H 3.814905 3.437722 3.059059 2.243146 0.000000 16 H 4.298766 4.533849 2.676416 3.059059 1.831461 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178733 -1.222901 1.120378 2 6 0 0.414453 0.000000 1.431032 3 6 0 -0.178733 1.222879 1.120603 4 6 0 -0.178733 1.222879 -1.120603 5 6 0 0.414453 0.000000 -1.431032 6 6 0 -0.178733 -1.222901 -1.120378 7 1 0 0.346617 -2.149402 1.338149 8 1 0 1.490251 0.000071 1.613572 9 1 0 1.490251 0.000071 -1.613572 10 1 0 -1.262757 -1.302531 -1.121429 11 1 0 0.346617 -2.149402 -1.338149 12 1 0 -1.262757 -1.302531 1.121429 13 1 0 0.346713 2.149364 1.338208 14 1 0 -1.262748 1.302633 1.121573 15 1 0 -1.262748 1.302633 -1.121573 16 1 0 0.346713 2.149364 -1.338208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4220825 3.5098436 2.2541862 ********************************************************************** 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') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (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 -- -10.19505 -10.19505 -10.19503 -10.19503 -10.18525 Alpha occ. eigenvalues -- -10.18523 -0.80526 -0.76896 -0.69296 -0.64967 Alpha occ. eigenvalues -- -0.57137 -0.53576 -0.48516 -0.45951 -0.44497 Alpha occ. eigenvalues -- -0.41061 -0.38880 -0.37583 -0.36514 -0.35023 Alpha occ. eigenvalues -- -0.34445 -0.23570 -0.22725 Alpha virt. eigenvalues -- -0.01777 -0.01625 0.01468 0.02382 0.02839 Alpha virt. eigenvalues -- 0.03104 0.05239 0.05432 0.06070 0.06409 Alpha virt. eigenvalues -- 0.07583 0.09427 0.10117 0.10544 0.10564 Alpha virt. eigenvalues -- 0.10730 0.11047 0.13578 0.13931 0.15071 Alpha virt. eigenvalues -- 0.15599 0.15760 0.17581 0.17931 0.18674 Alpha virt. eigenvalues -- 0.19761 0.21535 0.21767 0.26504 0.27113 Alpha virt. eigenvalues -- 0.28957 0.29269 0.29894 0.32612 0.33186 Alpha virt. eigenvalues -- 0.34175 0.34762 0.35250 0.35677 0.40717 Alpha virt. eigenvalues -- 0.43012 0.57294 0.59655 0.64963 0.65797 Alpha virt. eigenvalues -- 0.66696 0.70855 0.71059 0.74950 0.77118 Alpha virt. eigenvalues -- 0.78143 0.79104 0.82116 0.82523 0.84901 Alpha virt. eigenvalues -- 0.86762 0.86935 0.89837 0.96358 0.97616 Alpha virt. eigenvalues -- 0.97947 0.99585 1.03861 1.04454 1.06351 Alpha virt. eigenvalues -- 1.10559 1.12000 1.12708 1.13406 1.19562 Alpha virt. eigenvalues -- 1.22137 1.25042 1.28162 1.41407 1.51959 Alpha virt. eigenvalues -- 1.53473 1.54291 1.59654 1.63840 1.74091 Alpha virt. eigenvalues -- 1.79086 1.79751 1.86378 1.91046 1.97196 Alpha virt. eigenvalues -- 2.02857 2.06532 2.07407 2.08480 2.09074 Alpha virt. eigenvalues -- 2.17708 2.18424 2.26413 2.26835 2.31110 Alpha virt. eigenvalues -- 2.31876 2.36073 2.50201 2.53498 2.57239 Alpha virt. eigenvalues -- 2.57365 2.76808 2.81656 2.86579 2.89580 Alpha virt. eigenvalues -- 4.19634 4.28677 4.33483 4.42195 4.44221 Alpha virt. eigenvalues -- 4.59713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966244 0.119967 -0.109873 -0.279560 0.106182 0.051393 2 C 0.119967 5.357243 0.120243 0.106085 -0.111443 0.106182 3 C -0.109873 0.120243 5.965928 0.051496 0.106085 -0.279560 4 C -0.279560 0.106085 0.051496 5.965928 0.120243 -0.109873 5 C 0.106182 -0.111443 0.106085 0.120243 5.357243 0.119967 6 C 0.051393 0.106182 -0.279560 -0.109873 0.119967 5.966244 7 H 0.368533 -0.038836 0.018829 0.000383 0.000533 -0.015500 8 H -0.037286 0.355575 -0.037308 -0.001127 -0.000166 -0.001138 9 H -0.001138 -0.000166 -0.001127 -0.037308 0.355575 -0.037286 10 H -0.060595 0.018840 0.004280 0.027123 -0.102281 0.421430 11 H -0.015500 0.000533 0.000383 0.018829 -0.038836 0.368533 12 H 0.421430 -0.102281 0.027123 0.004280 0.018840 -0.060595 13 H 0.018818 -0.038845 0.368557 -0.015483 0.000535 0.000376 14 H 0.027123 -0.102266 0.421399 -0.060534 0.018828 0.004266 15 H 0.004266 0.018828 -0.060534 0.421399 -0.102266 0.027123 16 H 0.000376 0.000535 -0.015483 0.368557 -0.038845 0.018818 7 8 9 10 11 12 1 C 0.368533 -0.037286 -0.001138 -0.060595 -0.015500 0.421430 2 C -0.038836 0.355575 -0.000166 0.018840 0.000533 -0.102281 3 C 0.018829 -0.037308 -0.001127 0.004280 0.000383 0.027123 4 C 0.000383 -0.001127 -0.037308 0.027123 0.018829 0.004280 5 C 0.000533 -0.000166 0.355575 -0.102281 -0.038836 0.018840 6 C -0.015500 -0.001138 -0.037286 0.421430 0.368533 -0.060595 7 H 0.506035 -0.005716 0.000041 0.000914 -0.001448 -0.033903 8 H -0.005716 0.553590 -0.000669 -0.000079 0.000041 0.004885 9 H 0.000041 -0.000669 0.553590 0.004885 -0.005716 -0.000079 10 H 0.000914 -0.000079 0.004885 0.520043 -0.033903 -0.003265 11 H -0.001448 0.000041 -0.005716 -0.033903 0.506035 0.000914 12 H -0.033903 0.004885 -0.000079 -0.003265 0.000914 0.520043 13 H -0.000175 -0.005720 0.000041 -0.000012 0.000000 -0.000031 14 H -0.000031 0.004886 -0.000079 -0.000315 -0.000012 0.002937 15 H -0.000012 -0.000079 0.004886 0.002937 -0.000031 -0.000315 16 H 0.000000 0.000041 -0.005720 -0.000031 -0.000175 -0.000012 13 14 15 16 1 C 0.018818 0.027123 0.004266 0.000376 2 C -0.038845 -0.102266 0.018828 0.000535 3 C 0.368557 0.421399 -0.060534 -0.015483 4 C -0.015483 -0.060534 0.421399 0.368557 5 C 0.000535 0.018828 -0.102266 -0.038845 6 C 0.000376 0.004266 0.027123 0.018818 7 H -0.000175 -0.000031 -0.000012 0.000000 8 H -0.005720 0.004886 -0.000079 0.000041 9 H 0.000041 -0.000079 0.004886 -0.005720 10 H -0.000012 -0.000315 0.002937 -0.000031 11 H 0.000000 -0.000012 -0.000031 -0.000175 12 H -0.000031 0.002937 -0.000315 -0.000012 13 H 0.506036 -0.033909 0.000912 -0.001446 14 H -0.033909 0.520035 -0.003263 0.000912 15 H 0.000912 -0.003263 0.520035 -0.033909 16 H -0.001446 0.000912 -0.033909 0.506036 Mulliken charges: 1 1 C -0.580380 2 C 0.189805 3 C -0.580439 4 C -0.580439 5 C 0.189805 6 C -0.580380 7 H 0.200352 8 H 0.170268 9 H 0.170268 10 H 0.200027 11 H 0.200352 12 H 0.200027 13 H 0.200346 14 H 0.200020 15 H 0.200020 16 H 0.200346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.180001 2 C 0.360073 3 C -0.180073 4 C -0.180073 5 C 0.360073 6 C -0.180001 Electronic spatial extent (au): = 614.6063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= -0.0002 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3076 YY= -36.5619 ZZ= -45.8374 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2613 YY= 3.0071 ZZ= -6.2685 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0339 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.8321 XXY= 0.0008 XXZ= 0.0000 XZZ= 3.2601 YZZ= -0.0024 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.4300 YYYY= -334.7292 ZZZZ= -494.4829 XXXY= -0.0011 XXXZ= 0.0000 YYYX= -0.0021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.9712 XXZZ= -85.8260 YYZZ= -131.1283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.242929761435D+02 E-N=-9.902522437521D+02 KE= 2.321198321442D+02 Symmetry A' KE= 1.160327435672D+02 Symmetry A" KE= 1.160870885769D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31+G(d)|C6H10|YC8512|27-Ja n-2016|0||# opt=(calcfc,ts) freq rb3lyp/6-31+g(d) geom=connectivity ge nchk||Title Card Required||0,1|C,0.1788189866,1.2229271608,1.120377846 9|C,-0.4143109214,0.0000000076,1.431032062|C,0.1789303271,-1.222852141 7,1.1206031873|C,0.1789303271,-1.2228521417,-1.1206031873|C,-0.4143109 214,0.0000000076,-1.431032062|C,0.1788189866,1.2229271608,-1.120377846 9|H,-0.3465727425,2.1494043881,1.3381488932|H,-1.4901089068,-0.0001205 326,1.6135721418|H,-1.4901089068,-0.0001205326,-1.6135721418|H,1.26284 0011,1.3026070359,-1.1214287524|H,-0.3465727425,2.1494043881,-1.338148 8932|H,1.262840011,1.3026070359,1.1214287524|H,-0.3464732859,-2.149361 4078,1.3382081222|H,1.2629489645,-1.3025568932,1.1215727928|H,1.262948 9645,-1.3025568932,-1.1215727928|H,-0.3464732859,-2.1493614078,-1.3382 081222||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5544472|RMSD=5.022 e-009|RMSF=2.216e-005|Dipole=-0.0006941,0.0000599,0.|Quadrupole=2.4247 318,2.2357214,-4.6604533,-0.0000463,0.,0.|PG=CS [X(C6H10)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 19:46:13 2016. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d) Freq --------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=11,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat Reoptimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1788189866,1.2229271608,1.1203778469 C,0,-0.4143109214,0.0000000076,1.431032062 C,0,0.1789303271,-1.2228521417,1.1206031873 C,0,0.1789303271,-1.2228521417,-1.1206031873 C,0,-0.4143109214,0.0000000076,-1.431032062 C,0,0.1788189866,1.2229271608,-1.1203778469 H,0,-0.3465727425,2.1494043881,1.3381488932 H,0,-1.4901089068,-0.0001205326,1.6135721418 H,0,-1.4901089068,-0.0001205326,-1.6135721418 H,0,1.262840011,1.3026070359,-1.1214287524 H,0,-0.3465727425,2.1494043881,-1.3381488932 H,0,1.262840011,1.3026070359,1.1214287524 H,0,-0.3464732859,-2.1493614078,1.3382081222 H,0,1.2629489645,-1.3025568932,1.1215727928 H,0,1.2629489645,-1.3025568932,-1.1215727928 H,0,-0.3464732859,-2.1493614078,-1.3382081222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3942 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2412 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3942 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3942 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.8744 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.821 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.2328 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.5557 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.0554 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7917 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.5969 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1805 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1728 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 102.8656 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.8228 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.2417 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.5467 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.0511 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.792 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.8656 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.0511 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.5467 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.2417 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.8228 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.792 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.5969 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1728 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1805 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 102.8744 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.0554 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.5557 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.2328 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.821 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7917 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.338 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.3321 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.9216 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2515 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -32.0765 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 168.2534 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0777 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.5693 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.5693 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.353 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0777 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.353 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -65.3336 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.9006 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 32.0733 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.338 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2291 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -168.2552 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0846 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.564 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.564 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.3514 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0846 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3514 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 65.3336 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.338 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -32.0733 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 168.2552 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.9006 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2291 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -65.338 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 32.0765 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.9216 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.3321 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -168.2534 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2515 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 0.178819 1.222927 1.120378 2 6 0 -0.414311 0.000000 1.431032 3 6 0 0.178930 -1.222852 1.120603 4 6 0 0.178930 -1.222852 -1.120603 5 6 0 -0.414311 0.000000 -1.431032 6 6 0 0.178819 1.222927 -1.120378 7 1 0 -0.346573 2.149404 1.338149 8 1 0 -1.490109 -0.000121 1.613572 9 1 0 -1.490109 -0.000121 -1.613572 10 1 0 1.262840 1.302607 -1.121429 11 1 0 -0.346573 2.149404 -1.338149 12 1 0 1.262840 1.302607 1.121429 13 1 0 -0.346473 -2.149361 1.338208 14 1 0 1.262949 -1.302557 1.121573 15 1 0 1.262949 -1.302557 -1.121573 16 1 0 -0.346473 -2.149361 -1.338208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394224 0.000000 3 C 2.445779 1.394155 0.000000 4 C 3.317202 2.891046 2.241206 0.000000 5 C 2.890856 2.862064 2.891046 1.394155 0.000000 6 C 2.240756 2.890856 3.317202 2.445779 1.394224 7 H 1.087116 2.152476 3.419882 4.206391 3.506122 8 H 2.127065 1.091175 2.126919 3.428772 3.229080 9 H 3.428651 3.229080 3.428772 2.126919 1.091175 10 H 2.491415 3.320343 3.546761 2.748237 2.146037 11 H 2.679319 3.506122 4.206391 3.419882 2.152476 12 H 1.086946 2.146037 2.748237 3.546761 3.320343 13 H 3.419899 2.152434 1.087116 2.679594 3.506144 14 H 2.748347 2.146071 1.086945 2.491747 3.320489 15 H 3.546794 3.320489 2.491747 1.086945 2.146071 16 H 4.206294 3.506144 2.679594 1.087116 2.152434 6 7 8 9 10 6 C 0.000000 7 H 2.679319 0.000000 8 H 3.428651 2.450304 0.000000 9 H 2.127065 3.826328 3.227144 0.000000 10 H 1.086946 3.058888 4.093416 3.085131 0.000000 11 H 1.087116 2.676298 3.826328 2.450304 1.831459 12 H 2.491415 1.831459 3.085131 4.093416 2.242858 13 H 4.206294 4.298766 2.450095 3.826244 4.533849 14 H 3.546794 3.814905 3.085082 4.093493 3.437722 15 H 2.748347 4.533964 4.093493 3.085082 2.605164 16 H 3.419899 5.063820 3.826244 2.450095 3.814835 11 12 13 14 15 11 H 0.000000 12 H 3.058888 0.000000 13 H 5.063820 3.814835 0.000000 14 H 4.533964 2.605164 1.831461 0.000000 15 H 3.814905 3.437722 3.059059 2.243146 0.000000 16 H 4.298766 4.533849 2.676416 3.059059 1.831461 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178733 -1.222901 1.120378 2 6 0 0.414453 0.000000 1.431032 3 6 0 -0.178733 1.222879 1.120603 4 6 0 -0.178733 1.222879 -1.120603 5 6 0 0.414453 0.000000 -1.431032 6 6 0 -0.178733 -1.222901 -1.120378 7 1 0 0.346617 -2.149402 1.338149 8 1 0 1.490251 0.000071 1.613572 9 1 0 1.490251 0.000071 -1.613572 10 1 0 -1.262757 -1.302531 -1.121429 11 1 0 0.346617 -2.149402 -1.338149 12 1 0 -1.262757 -1.302531 1.121429 13 1 0 0.346713 2.149364 1.338208 14 1 0 -1.262748 1.302633 1.121573 15 1 0 -1.262748 1.302633 -1.121573 16 1 0 0.346713 2.149364 -1.338208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4220825 3.5098436 2.2541862 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2929761435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 2.25D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat Reoptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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(RB3LYP) = -234.554447211 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 134 NOA= 23 NOB= 23 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.42844203D+02 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. 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 symmetry-blocked form, NReq=61393616. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.46D-15 3.70D-09 XBig12= 1.48D+02 9.66D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.46D-15 3.70D-09 XBig12= 3.44D+01 2.36D+00. 27 vectors produced by pass 2 Test12= 9.46D-15 3.70D-09 XBig12= 1.31D+00 1.56D-01. 27 vectors produced by pass 3 Test12= 9.46D-15 3.70D-09 XBig12= 7.39D-03 1.38D-02. 27 vectors produced by pass 4 Test12= 9.46D-15 3.70D-09 XBig12= 1.85D-05 7.59D-04. 25 vectors produced by pass 5 Test12= 9.46D-15 3.70D-09 XBig12= 2.91D-08 2.50D-05. 7 vectors produced by pass 6 Test12= 9.46D-15 3.70D-09 XBig12= 3.57D-11 9.49D-07. 3 vectors produced by pass 7 Test12= 9.46D-15 3.70D-09 XBig12= 6.10D-14 5.07D-08. 2 vectors produced by pass 8 Test12= 9.46D-15 3.70D-09 XBig12= 1.75D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 83.48 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') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (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 -- -10.19505 -10.19505 -10.19503 -10.19503 -10.18525 Alpha occ. eigenvalues -- -10.18523 -0.80526 -0.76896 -0.69296 -0.64967 Alpha occ. eigenvalues -- -0.57137 -0.53576 -0.48516 -0.45951 -0.44497 Alpha occ. eigenvalues -- -0.41061 -0.38880 -0.37583 -0.36514 -0.35023 Alpha occ. eigenvalues -- -0.34445 -0.23570 -0.22725 Alpha virt. eigenvalues -- -0.01777 -0.01625 0.01468 0.02382 0.02839 Alpha virt. eigenvalues -- 0.03104 0.05239 0.05432 0.06070 0.06409 Alpha virt. eigenvalues -- 0.07583 0.09427 0.10117 0.10544 0.10564 Alpha virt. eigenvalues -- 0.10730 0.11047 0.13578 0.13931 0.15071 Alpha virt. eigenvalues -- 0.15599 0.15760 0.17581 0.17931 0.18674 Alpha virt. eigenvalues -- 0.19761 0.21535 0.21767 0.26504 0.27113 Alpha virt. eigenvalues -- 0.28957 0.29269 0.29894 0.32612 0.33186 Alpha virt. eigenvalues -- 0.34175 0.34762 0.35250 0.35677 0.40717 Alpha virt. eigenvalues -- 0.43012 0.57294 0.59655 0.64963 0.65797 Alpha virt. eigenvalues -- 0.66696 0.70855 0.71059 0.74950 0.77118 Alpha virt. eigenvalues -- 0.78143 0.79104 0.82116 0.82523 0.84901 Alpha virt. eigenvalues -- 0.86762 0.86935 0.89837 0.96358 0.97616 Alpha virt. eigenvalues -- 0.97947 0.99585 1.03861 1.04454 1.06351 Alpha virt. eigenvalues -- 1.10559 1.12000 1.12708 1.13406 1.19562 Alpha virt. eigenvalues -- 1.22137 1.25042 1.28162 1.41407 1.51959 Alpha virt. eigenvalues -- 1.53473 1.54291 1.59654 1.63840 1.74091 Alpha virt. eigenvalues -- 1.79086 1.79751 1.86378 1.91046 1.97196 Alpha virt. eigenvalues -- 2.02857 2.06532 2.07407 2.08480 2.09074 Alpha virt. eigenvalues -- 2.17708 2.18424 2.26413 2.26835 2.31110 Alpha virt. eigenvalues -- 2.31876 2.36073 2.50201 2.53498 2.57239 Alpha virt. eigenvalues -- 2.57365 2.76808 2.81656 2.86579 2.89580 Alpha virt. eigenvalues -- 4.19634 4.28677 4.33483 4.42195 4.44221 Alpha virt. eigenvalues -- 4.59713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966244 0.119967 -0.109873 -0.279560 0.106182 0.051392 2 C 0.119967 5.357243 0.120243 0.106085 -0.111443 0.106182 3 C -0.109873 0.120243 5.965928 0.051496 0.106085 -0.279560 4 C -0.279560 0.106085 0.051496 5.965928 0.120243 -0.109873 5 C 0.106182 -0.111443 0.106085 0.120243 5.357243 0.119967 6 C 0.051392 0.106182 -0.279560 -0.109873 0.119967 5.966244 7 H 0.368533 -0.038836 0.018829 0.000383 0.000533 -0.015500 8 H -0.037286 0.355575 -0.037308 -0.001127 -0.000166 -0.001138 9 H -0.001138 -0.000166 -0.001127 -0.037308 0.355575 -0.037286 10 H -0.060595 0.018840 0.004280 0.027123 -0.102281 0.421430 11 H -0.015500 0.000533 0.000383 0.018829 -0.038836 0.368533 12 H 0.421430 -0.102281 0.027123 0.004280 0.018840 -0.060595 13 H 0.018818 -0.038845 0.368557 -0.015483 0.000535 0.000376 14 H 0.027123 -0.102266 0.421399 -0.060534 0.018828 0.004266 15 H 0.004266 0.018828 -0.060534 0.421399 -0.102266 0.027123 16 H 0.000376 0.000535 -0.015483 0.368557 -0.038845 0.018818 7 8 9 10 11 12 1 C 0.368533 -0.037286 -0.001138 -0.060595 -0.015500 0.421430 2 C -0.038836 0.355575 -0.000166 0.018840 0.000533 -0.102281 3 C 0.018829 -0.037308 -0.001127 0.004280 0.000383 0.027123 4 C 0.000383 -0.001127 -0.037308 0.027123 0.018829 0.004280 5 C 0.000533 -0.000166 0.355575 -0.102281 -0.038836 0.018840 6 C -0.015500 -0.001138 -0.037286 0.421430 0.368533 -0.060595 7 H 0.506035 -0.005716 0.000041 0.000914 -0.001448 -0.033903 8 H -0.005716 0.553590 -0.000669 -0.000079 0.000041 0.004885 9 H 0.000041 -0.000669 0.553590 0.004885 -0.005716 -0.000079 10 H 0.000914 -0.000079 0.004885 0.520044 -0.033903 -0.003265 11 H -0.001448 0.000041 -0.005716 -0.033903 0.506035 0.000914 12 H -0.033903 0.004885 -0.000079 -0.003265 0.000914 0.520044 13 H -0.000175 -0.005720 0.000041 -0.000012 0.000000 -0.000031 14 H -0.000031 0.004886 -0.000079 -0.000315 -0.000012 0.002937 15 H -0.000012 -0.000079 0.004886 0.002937 -0.000031 -0.000315 16 H 0.000000 0.000041 -0.005720 -0.000031 -0.000175 -0.000012 13 14 15 16 1 C 0.018818 0.027123 0.004266 0.000376 2 C -0.038845 -0.102266 0.018828 0.000535 3 C 0.368557 0.421399 -0.060534 -0.015483 4 C -0.015483 -0.060534 0.421399 0.368557 5 C 0.000535 0.018828 -0.102266 -0.038845 6 C 0.000376 0.004266 0.027123 0.018818 7 H -0.000175 -0.000031 -0.000012 0.000000 8 H -0.005720 0.004886 -0.000079 0.000041 9 H 0.000041 -0.000079 0.004886 -0.005720 10 H -0.000012 -0.000315 0.002937 -0.000031 11 H 0.000000 -0.000012 -0.000031 -0.000175 12 H -0.000031 0.002937 -0.000315 -0.000012 13 H 0.506036 -0.033909 0.000912 -0.001446 14 H -0.033909 0.520035 -0.003263 0.000912 15 H 0.000912 -0.003263 0.520035 -0.033909 16 H -0.001446 0.000912 -0.033909 0.506036 Mulliken charges: 1 1 C -0.580380 2 C 0.189805 3 C -0.580439 4 C -0.580439 5 C 0.189805 6 C -0.580380 7 H 0.200352 8 H 0.170268 9 H 0.170268 10 H 0.200027 11 H 0.200352 12 H 0.200027 13 H 0.200346 14 H 0.200020 15 H 0.200020 16 H 0.200346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.180001 2 C 0.360073 3 C -0.180073 4 C -0.180073 5 C 0.360073 6 C -0.180001 APT charges: 1 1 C 0.066263 2 C -0.132323 3 C 0.066160 4 C 0.066160 5 C -0.132323 6 C 0.066263 7 H 0.000449 8 H 0.015935 9 H 0.015935 10 H -0.008504 11 H 0.000449 12 H -0.008504 13 H 0.000492 14 H -0.008473 15 H -0.008473 16 H 0.000492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058209 2 C -0.116387 3 C 0.058179 4 C 0.058179 5 C -0.116387 6 C 0.058209 Electronic spatial extent (au): = 614.6063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= -0.0002 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3076 YY= -36.5619 ZZ= -45.8374 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2613 YY= 3.0071 ZZ= -6.2685 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0339 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.8321 XXY= 0.0008 XXZ= 0.0000 XZZ= 3.2601 YZZ= -0.0024 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.4300 YYYY= -334.7292 ZZZZ= -494.4829 XXXY= -0.0011 XXXZ= 0.0000 YYYX= -0.0021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.9712 XXZZ= -85.8260 YYZZ= -131.1283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.242929761435D+02 E-N=-9.902522435395D+02 KE= 2.321198320698D+02 Symmetry A' KE= 1.160327435302D+02 Symmetry A" KE= 1.160870885396D+02 Exact polarizability: 60.858 -0.002 91.020 0.000 0.000 98.550 Approx polarizability: 89.249 -0.010 152.430 0.000 0.000 156.771 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -505.3365 -12.5102 -0.0009 -0.0008 -0.0004 16.0322 Low frequencies --- 19.3839 133.8563 245.8604 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4287970 1.1280617 5.7306361 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 -- -505.3361 133.8046 245.8604 Red. masses -- 9.1133 2.2727 6.7373 Frc consts -- 1.3712 0.0240 0.2399 IR Inten -- 1.5437 0.0000 0.1002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.34 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.02 0.00 0.15 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.34 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.34 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.02 0.00 -0.15 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.34 7 1 0.02 -0.01 0.21 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.01 0.00 0.00 0.19 0.00 0.01 0.00 0.21 9 1 0.00 -0.01 0.00 0.00 -0.19 0.00 0.01 0.00 -0.21 10 1 0.02 0.03 0.13 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.21 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.13 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.21 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.13 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.13 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.21 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 327.8820 373.9646 395.9231 Red. masses -- 4.4449 2.0779 2.0874 Frc consts -- 0.2815 0.1712 0.1928 IR Inten -- 0.0000 4.4442 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.20 0.08 0.00 -0.08 0.05 -0.03 -0.04 2 6 0.00 0.13 0.00 0.00 0.00 0.15 -0.10 0.00 0.17 3 6 -0.05 0.16 0.20 0.08 0.00 -0.07 0.05 0.03 -0.04 4 6 0.05 -0.16 0.20 -0.08 0.00 -0.07 0.05 0.03 0.04 5 6 0.00 -0.13 0.00 0.00 0.00 0.15 -0.10 0.00 -0.17 6 6 -0.05 -0.16 -0.20 -0.08 0.00 -0.08 0.05 -0.03 0.04 7 1 0.04 0.15 -0.24 0.06 0.00 -0.02 0.09 0.02 0.07 8 1 0.00 0.17 0.00 -0.06 0.00 0.53 -0.16 0.00 0.52 9 1 0.00 -0.17 0.00 0.06 0.00 0.53 -0.16 0.00 -0.52 10 1 -0.05 -0.16 -0.22 -0.09 0.03 -0.26 0.06 -0.14 0.20 11 1 -0.04 -0.15 -0.24 -0.06 0.00 -0.02 0.09 0.02 -0.07 12 1 0.05 0.16 -0.22 0.09 -0.03 -0.26 0.06 -0.14 -0.20 13 1 -0.04 0.15 0.24 0.06 0.00 -0.02 0.09 -0.02 0.07 14 1 -0.05 0.16 0.22 0.09 0.03 -0.26 0.06 0.14 -0.20 15 1 0.05 -0.16 0.22 -0.09 -0.03 -0.26 0.06 0.14 0.20 16 1 0.04 -0.15 0.24 -0.06 0.00 -0.02 0.09 -0.02 -0.07 7 8 9 A" A' A' Frequencies -- 403.0018 434.2109 736.6465 Red. masses -- 1.7422 1.8350 1.3899 Frc consts -- 0.1667 0.2038 0.4444 IR Inten -- 3.9601 0.0006 0.0393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.01 -0.03 0.09 -0.03 0.01 -0.03 0.00 2 6 0.12 0.00 0.02 0.10 0.00 0.09 0.00 0.00 -0.12 3 6 -0.03 -0.09 -0.01 -0.03 -0.09 -0.03 0.01 0.03 0.00 4 6 0.03 0.09 -0.01 -0.03 -0.09 0.03 0.01 0.03 0.00 5 6 -0.12 0.00 0.02 0.10 0.00 -0.09 0.00 0.00 0.12 6 6 0.03 -0.09 -0.01 -0.03 0.09 0.03 0.01 -0.03 0.00 7 1 -0.28 -0.04 0.02 -0.26 -0.04 0.00 -0.12 -0.02 0.38 8 1 0.11 0.00 0.08 0.07 0.00 0.23 -0.06 0.00 0.22 9 1 -0.11 0.00 0.08 0.07 0.00 -0.23 -0.06 0.00 -0.22 10 1 0.06 -0.37 -0.07 -0.04 0.35 0.09 0.01 0.07 0.22 11 1 0.28 0.04 0.02 -0.26 -0.04 0.00 -0.12 -0.02 -0.38 12 1 -0.06 0.37 -0.07 -0.04 0.35 -0.09 0.01 0.07 -0.22 13 1 -0.28 0.04 0.02 -0.26 0.04 0.00 -0.12 0.02 0.38 14 1 -0.06 -0.37 -0.07 -0.04 -0.35 -0.09 0.01 -0.07 -0.22 15 1 0.06 0.37 -0.07 -0.04 -0.35 0.09 0.01 -0.07 0.22 16 1 0.28 -0.04 0.02 -0.26 0.04 0.00 -0.12 0.02 -0.38 10 11 12 A" A' A' Frequencies -- 761.5764 773.1627 825.0004 Red. masses -- 1.4250 1.0978 1.0902 Frc consts -- 0.4869 0.3866 0.4372 IR Inten -- 54.3396 0.7140 18.6951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.01 0.03 0.00 2 6 -0.01 0.00 0.12 0.00 -0.01 0.00 0.00 -0.04 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.01 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.01 0.03 0.00 5 6 0.01 0.00 0.12 0.00 -0.01 0.00 0.00 -0.04 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.01 0.03 0.00 7 1 0.06 -0.01 -0.40 -0.18 -0.06 0.28 0.02 -0.05 -0.39 8 1 0.07 0.00 -0.33 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.07 0.00 -0.33 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.02 0.02 0.14 0.03 0.17 0.32 0.02 0.05 0.30 11 1 -0.06 0.01 -0.40 -0.18 -0.06 -0.28 0.02 -0.05 0.39 12 1 -0.02 -0.02 0.14 0.03 0.17 -0.32 0.02 0.05 -0.30 13 1 0.06 0.01 -0.40 0.18 -0.06 -0.28 -0.02 -0.05 0.39 14 1 -0.02 0.02 0.14 -0.03 0.17 0.32 -0.02 0.05 0.30 15 1 0.02 -0.02 0.14 -0.03 0.17 -0.32 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.40 0.18 -0.06 0.28 -0.02 -0.05 -0.39 13 14 15 A" A" A' Frequencies -- 853.5577 954.2653 971.9932 Red. masses -- 1.1593 1.0810 1.2290 Frc consts -- 0.4976 0.5800 0.6841 IR Inten -- 0.0000 0.0000 2.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.04 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.07 3 6 -0.05 -0.02 0.00 0.04 0.02 0.01 0.01 0.02 -0.04 4 6 0.05 0.02 0.00 -0.04 -0.02 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 6 6 -0.05 0.02 0.00 0.04 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.15 -0.07 0.31 0.18 0.18 0.18 -0.07 0.02 0.35 8 1 0.00 0.09 0.00 0.00 -0.23 0.00 0.05 0.00 -0.25 9 1 0.00 -0.09 0.00 0.00 0.23 0.00 0.05 0.00 0.25 10 1 -0.04 -0.13 -0.31 0.01 0.30 -0.20 -0.01 0.02 -0.30 11 1 0.15 0.07 0.31 -0.18 -0.18 0.18 -0.07 0.02 -0.35 12 1 0.04 0.13 -0.31 -0.01 -0.30 -0.20 -0.01 0.02 0.30 13 1 0.15 -0.07 -0.31 -0.18 0.18 -0.18 -0.07 -0.02 0.35 14 1 -0.04 0.13 0.31 0.01 -0.30 0.20 -0.01 -0.02 0.30 15 1 0.04 -0.13 0.31 -0.01 0.30 0.20 -0.01 -0.02 -0.30 16 1 -0.15 0.07 -0.31 0.18 -0.18 -0.18 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 981.0527 1004.0991 1007.6257 Red. masses -- 1.0905 1.3969 1.2452 Frc consts -- 0.6184 0.8298 0.7449 IR Inten -- 0.0839 0.4366 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.04 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.04 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.04 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.17 -0.17 -0.15 -0.02 -0.14 -0.35 -0.03 0.07 0.34 8 1 0.00 0.27 0.00 -0.01 0.00 0.19 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.19 0.00 0.01 0.00 10 1 0.01 0.28 -0.22 0.01 0.01 -0.26 0.01 0.00 0.36 11 1 -0.17 -0.17 0.15 0.02 0.14 -0.35 0.03 -0.07 0.34 12 1 0.01 0.28 0.22 -0.01 -0.01 -0.26 -0.01 0.00 0.36 13 1 0.17 -0.17 0.15 -0.02 0.14 -0.37 0.03 0.06 -0.33 14 1 -0.01 0.28 -0.22 -0.01 0.01 -0.28 0.01 0.00 -0.35 15 1 -0.01 0.28 0.22 0.01 -0.01 -0.28 -0.01 0.00 -0.35 16 1 0.17 -0.17 -0.15 0.02 -0.14 -0.37 -0.03 -0.06 -0.33 19 20 21 A' A" A" Frequencies -- 1031.7290 1033.5046 1070.1066 Red. masses -- 1.4143 1.3492 1.4009 Frc consts -- 0.8870 0.8491 0.9451 IR Inten -- 0.0856 60.3459 5.0991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.07 0.00 0.00 0.09 0.04 2 6 0.00 0.00 -0.06 0.01 0.00 -0.06 -0.01 0.00 0.00 3 6 -0.02 -0.09 -0.01 -0.03 -0.07 0.00 0.00 -0.09 0.03 4 6 -0.02 -0.09 0.01 0.03 0.07 0.00 0.00 0.09 0.03 5 6 0.00 0.00 0.06 -0.01 0.00 -0.06 0.01 0.00 0.00 6 6 -0.02 0.09 0.01 0.03 -0.07 0.00 0.00 -0.09 0.04 7 1 0.20 0.23 0.08 0.18 0.16 -0.13 0.18 0.20 0.06 8 1 -0.08 0.00 0.38 -0.09 0.00 0.46 0.03 0.00 -0.27 9 1 -0.08 0.00 -0.38 0.09 0.00 0.46 -0.03 0.00 -0.27 10 1 0.00 -0.08 -0.24 0.02 0.06 0.22 -0.03 0.10 -0.34 11 1 0.20 0.23 -0.08 -0.18 -0.16 -0.13 -0.18 -0.20 0.06 12 1 0.00 -0.08 0.24 -0.02 -0.06 0.22 0.03 -0.10 -0.34 13 1 0.20 -0.23 0.08 0.18 -0.16 -0.13 0.18 -0.20 0.06 14 1 0.00 0.08 0.24 -0.02 0.06 0.22 0.03 0.10 -0.34 15 1 0.00 0.08 -0.24 0.02 -0.06 0.22 -0.03 -0.10 -0.34 16 1 0.20 -0.23 -0.08 -0.18 0.16 -0.13 -0.18 0.20 0.06 22 23 24 A' A' A" Frequencies -- 1070.5456 1280.2803 1280.8216 Red. masses -- 1.3827 1.3815 2.1921 Frc consts -- 0.9337 1.3342 2.1188 IR Inten -- 0.0355 0.0282 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.01 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 0.04 0.00 -0.03 0.00 0.08 0.00 0.17 0.00 0.05 3 6 -0.01 0.08 -0.01 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 -0.01 0.08 0.01 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.04 0.00 0.03 0.00 0.08 0.00 -0.17 0.00 0.05 6 6 -0.01 -0.08 0.01 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 -0.12 -0.18 -0.14 -0.05 -0.06 -0.06 -0.02 0.02 0.11 8 1 -0.03 0.00 0.42 0.00 0.57 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.42 0.00 0.57 0.00 -0.18 0.00 0.06 10 1 -0.03 0.04 -0.29 -0.04 -0.20 0.17 0.07 0.43 -0.04 11 1 -0.12 -0.18 0.14 -0.05 -0.06 0.06 0.02 -0.02 0.11 12 1 -0.03 0.04 0.29 -0.04 -0.20 -0.17 -0.07 -0.43 -0.04 13 1 -0.12 0.18 -0.14 0.05 -0.07 0.06 -0.02 -0.02 0.11 14 1 -0.03 -0.04 0.29 0.04 -0.20 0.16 -0.07 0.43 -0.04 15 1 -0.03 -0.04 -0.29 0.04 -0.20 -0.16 0.07 -0.43 -0.04 16 1 -0.12 0.18 0.14 0.05 -0.07 -0.06 0.02 0.02 0.11 25 26 27 A' A" A' Frequencies -- 1287.6316 1300.6070 1442.0255 Red. masses -- 2.0583 1.2601 1.3176 Frc consts -- 2.0107 1.2559 1.6143 IR Inten -- 0.6600 0.0000 5.2940 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.02 -0.05 -0.04 -0.01 0.03 0.00 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.03 0.02 0.05 -0.04 0.01 -0.03 0.00 -0.01 4 6 0.09 -0.03 -0.02 -0.05 0.04 0.01 -0.03 0.00 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.03 -0.02 0.05 0.04 -0.01 0.03 0.00 -0.01 7 1 -0.02 -0.04 -0.09 -0.05 -0.03 0.01 -0.28 -0.20 -0.06 8 1 -0.18 0.00 -0.03 0.00 0.64 0.00 0.00 -0.40 0.00 9 1 -0.18 0.00 0.03 0.00 -0.64 0.00 0.00 -0.40 0.00 10 1 0.06 0.42 -0.14 0.05 0.19 -0.03 0.03 -0.21 -0.02 11 1 -0.02 -0.04 0.09 0.05 0.03 0.01 -0.28 -0.20 0.06 12 1 0.06 0.42 0.14 -0.05 -0.19 -0.03 0.03 -0.21 0.02 13 1 -0.02 0.04 -0.09 0.05 -0.03 -0.01 0.28 -0.20 0.06 14 1 0.06 -0.42 0.15 0.05 -0.19 0.03 -0.03 -0.21 -0.02 15 1 0.06 -0.42 -0.15 -0.05 0.19 0.03 -0.03 -0.21 0.02 16 1 -0.02 0.04 0.09 -0.05 0.03 -0.01 0.28 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1453.4704 1533.9372 1548.1002 Red. masses -- 1.1882 1.3355 1.2896 Frc consts -- 1.4790 1.8514 1.8210 IR Inten -- 0.0000 0.4762 8.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.00 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.00 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 0.00 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.20 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.04 -0.06 0.32 0.07 11 1 0.31 0.20 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.04 -0.06 0.32 -0.07 13 1 0.31 -0.20 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.04 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.04 -0.06 -0.31 0.07 16 1 -0.31 0.20 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1567.9544 1628.0662 3135.0326 Red. masses -- 1.9041 3.4517 1.0849 Frc consts -- 2.7581 5.3905 6.2826 IR Inten -- 0.0805 0.0000 5.1624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.15 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.15 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.09 0.02 8 1 0.00 -0.28 0.00 0.00 0.35 0.00 -0.68 0.00 -0.12 9 1 0.00 -0.28 0.00 0.00 -0.35 0.00 0.68 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.02 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.09 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.02 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.09 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.02 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.02 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.09 0.02 34 35 36 A' A" A" Frequencies -- 3138.4670 3147.9793 3151.2504 Red. masses -- 1.0859 1.0580 1.0607 Frc consts -- 6.3017 6.1771 6.2057 IR Inten -- 31.5718 0.0002 8.3089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.08 -0.02 0.16 -0.27 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.11 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.11 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 -0.01 0.39 0.02 -0.01 11 1 -0.05 0.08 0.02 -0.16 0.27 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 -0.01 -0.39 -0.02 -0.01 13 1 -0.05 -0.08 -0.02 -0.16 -0.26 -0.06 0.15 0.26 0.06 14 1 0.01 0.00 0.00 0.38 -0.02 0.01 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.38 0.02 0.01 0.39 -0.02 -0.01 16 1 -0.05 -0.08 0.02 0.16 0.26 -0.06 -0.15 -0.26 0.06 37 38 39 A' A' A" Frequencies -- 3157.3502 3162.1999 3227.6207 Red. masses -- 1.0550 1.0589 1.1167 Frc consts -- 6.1965 6.2386 6.8543 IR Inten -- 33.1762 5.4767 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.06 -0.17 0.28 -0.06 -0.19 0.33 -0.07 8 1 0.00 0.00 0.00 -0.09 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.09 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.01 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.06 -0.17 0.28 0.06 0.19 -0.33 -0.07 12 1 -0.37 -0.02 -0.01 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.28 -0.06 -0.17 -0.29 -0.06 0.19 0.33 0.07 14 1 0.36 -0.02 0.01 0.36 -0.02 0.01 0.31 -0.03 0.00 15 1 0.36 -0.02 -0.01 0.36 -0.02 -0.01 -0.31 0.03 0.00 16 1 -0.17 -0.28 0.06 -0.17 -0.29 0.06 -0.19 -0.33 0.07 40 41 42 A" A' A' Frequencies -- 3228.5143 3238.6191 3242.0097 Red. masses -- 1.1158 1.1151 1.1146 Frc consts -- 6.8522 6.8911 6.9022 IR Inten -- 1.5129 12.5865 41.7258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.18 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.01 11 1 -0.18 0.33 0.07 0.18 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 -0.01 13 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 -0.01 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.01 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 408.12020 514.19420 800.61763 X 0.00000 0.00001 1.00000 Y 0.00000 1.00000 -0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21223 0.16845 0.10818 Rotational constants (GHZ): 4.42208 3.50984 2.25419 1 imaginary frequencies ignored. Zero-point vibrational energy 368099.6 (Joules/Mol) 87.97792 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.51 353.74 471.75 538.05 569.64 (Kelvin) 579.83 624.73 1059.87 1095.74 1112.41 1186.99 1228.08 1372.97 1398.48 1411.51 1444.67 1449.75 1484.43 1486.98 1539.64 1540.27 1842.04 1842.81 1852.61 1871.28 2074.75 2091.22 2206.99 2227.37 2255.93 2342.42 4510.61 4515.55 4529.23 4533.94 4542.72 4549.69 4643.82 4645.11 4659.64 4664.52 Zero-point correction= 0.140202 (Hartree/Particle) Thermal correction to Energy= 0.146621 Thermal correction to Enthalpy= 0.147565 Thermal correction to Gibbs Free Energy= 0.110701 Sum of electronic and zero-point Energies= -234.414245 Sum of electronic and thermal Energies= -234.407826 Sum of electronic and thermal Enthalpies= -234.406882 Sum of electronic and thermal Free Energies= -234.443747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.006 24.796 77.588 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.621 Vibrational 90.229 18.835 11.837 Vibration 1 0.613 1.920 2.891 Vibration 2 0.660 1.770 1.760 Vibration 3 0.711 1.620 1.271 Vibration 4 0.745 1.526 1.063 Vibration 5 0.763 1.479 0.978 Vibration 6 0.768 1.464 0.952 Vibration 7 0.795 1.396 0.845 Q Log10(Q) Ln(Q) Total Bot 0.120592D-50 -50.918681 -117.244596 Total V=0 0.371112D+14 13.569505 31.244940 Vib (Bot) 0.281193D-63 -63.550995 -146.331574 Vib (Bot) 1 0.152213D+01 0.182452 0.420112 Vib (Bot) 2 0.795378D+00 -0.099427 -0.228938 Vib (Bot) 3 0.570599D+00 -0.243669 -0.561069 Vib (Bot) 4 0.485513D+00 -0.313799 -0.722549 Vib (Bot) 5 0.451519D+00 -0.345324 -0.795139 Vib (Bot) 6 0.441298D+00 -0.355268 -0.818035 Vib (Bot) 7 0.399955D+00 -0.397989 -0.916403 Vib (V=0) 0.865348D+01 0.937191 2.157962 Vib (V=0) 1 0.210215D+01 0.322664 0.742961 Vib (V=0) 2 0.143948D+01 0.158206 0.364283 Vib (V=0) 3 0.125867D+01 0.099912 0.230057 Vib (V=0) 4 0.119694D+01 0.078072 0.179767 Vib (V=0) 5 0.117370D+01 0.069556 0.160159 Vib (V=0) 6 0.116689D+01 0.067030 0.154343 Vib (V=0) 7 0.114028D+01 0.057013 0.131278 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.146729D+06 5.166517 11.896344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007339 0.000009913 -0.000075816 2 6 -0.000016861 -0.000015259 0.000056783 3 6 0.000006022 -0.000010961 -0.000034066 4 6 0.000006022 -0.000010961 0.000034066 5 6 -0.000016861 -0.000015259 -0.000056783 6 6 0.000007339 0.000009913 0.000075816 7 1 0.000000088 0.000002328 -0.000002443 8 1 -0.000003779 0.000008995 -0.000024226 9 1 -0.000003779 0.000008995 0.000024226 10 1 0.000003288 0.000003953 -0.000002909 11 1 0.000000088 0.000002328 0.000002443 12 1 0.000003288 0.000003953 0.000002909 13 1 0.000000475 -0.000001495 0.000001245 14 1 0.000003427 0.000002527 -0.000008863 15 1 0.000003427 0.000002527 0.000008863 16 1 0.000000475 -0.000001495 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075816 RMS 0.000022162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057782 RMS 0.000009236 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 --- -0.03389 0.00233 0.00734 0.00758 0.01292 Eigenvalues --- 0.01463 0.02321 0.02425 0.02921 0.03025 Eigenvalues --- 0.03670 0.03719 0.04005 0.04695 0.05081 Eigenvalues --- 0.05254 0.05342 0.05422 0.05530 0.05735 Eigenvalues --- 0.06318 0.06781 0.07192 0.10264 0.10696 Eigenvalues --- 0.12082 0.12869 0.17555 0.34693 0.34946 Eigenvalues --- 0.35566 0.35694 0.35883 0.36075 0.36113 Eigenvalues --- 0.36148 0.36169 0.36383 0.37773 0.42724 Eigenvalues --- 0.43280 0.51080 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D34 1 -0.57925 0.57890 0.11667 -0.11667 0.11661 D21 D38 D5 D33 D18 1 -0.11661 0.11469 -0.11469 0.11463 -0.11463 Angle between quadratic step and forces= 50.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051724 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00002 0.00000 0.00009 0.00009 2.63480 R2 4.23441 -0.00006 0.00000 -0.00275 -0.00275 4.23167 R3 2.05435 0.00000 0.00000 0.00003 0.00003 2.05438 R4 2.05403 0.00000 0.00000 0.00003 0.00003 2.05406 R5 2.63457 0.00002 0.00000 0.00022 0.00022 2.63480 R6 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R7 4.23527 -0.00003 0.00000 -0.00360 -0.00360 4.23166 R8 2.05435 0.00000 0.00000 0.00003 0.00003 2.05438 R9 2.05403 0.00000 0.00000 0.00003 0.00003 2.05406 R10 2.63457 0.00002 0.00000 0.00022 0.00022 2.63480 R11 2.05403 0.00000 0.00000 0.00003 0.00003 2.05406 R12 2.05435 0.00000 0.00000 0.00003 0.00003 2.05438 R13 2.63470 0.00002 0.00000 0.00009 0.00009 2.63480 R14 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R15 2.05403 0.00000 0.00000 0.00003 0.00003 2.05406 R16 2.05435 0.00000 0.00000 0.00003 0.00003 2.05438 A1 1.79550 0.00001 0.00000 0.00036 0.00036 1.79586 A2 2.09127 0.00000 0.00000 -0.00012 -0.00012 2.09115 A3 2.08100 0.00000 0.00000 -0.00011 -0.00011 2.08089 A4 1.77248 -0.00001 0.00000 0.00004 0.00004 1.77252 A5 1.57176 0.00000 0.00000 0.00045 0.00045 1.57222 A6 2.00349 0.00000 0.00000 -0.00019 -0.00019 2.00331 A7 2.13972 -0.00001 0.00000 -0.00034 -0.00034 2.13938 A8 2.04519 0.00000 0.00000 -0.00013 -0.00013 2.04505 A9 2.04505 0.00001 0.00000 0.00000 0.00000 2.04505 A10 1.79534 0.00000 0.00000 0.00052 0.00052 1.79586 A11 2.09130 0.00000 0.00000 -0.00015 -0.00015 2.09115 A12 2.08116 0.00000 0.00000 -0.00027 -0.00027 2.08089 A13 1.77232 0.00000 0.00000 0.00020 0.00020 1.77252 A14 1.57169 0.00000 0.00000 0.00053 0.00053 1.57222 A15 2.00350 0.00000 0.00000 -0.00019 -0.00019 2.00331 A16 1.79534 0.00000 0.00000 0.00052 0.00052 1.79586 A17 1.57169 0.00000 0.00000 0.00053 0.00053 1.57222 A18 1.77232 0.00000 0.00000 0.00020 0.00020 1.77252 A19 2.08116 0.00000 0.00000 -0.00027 -0.00027 2.08089 A20 2.09130 0.00000 0.00000 -0.00015 -0.00015 2.09115 A21 2.00350 0.00000 0.00000 -0.00019 -0.00019 2.00331 A22 2.13972 -0.00001 0.00000 -0.00034 -0.00034 2.13938 A23 2.04505 0.00001 0.00000 0.00000 0.00000 2.04505 A24 2.04519 0.00000 0.00000 -0.00013 -0.00013 2.04505 A25 1.79550 0.00001 0.00000 0.00036 0.00036 1.79586 A26 1.57176 0.00000 0.00000 0.00045 0.00045 1.57222 A27 1.77248 -0.00001 0.00000 0.00004 0.00004 1.77252 A28 2.08100 0.00000 0.00000 -0.00011 -0.00011 2.08089 A29 2.09127 0.00000 0.00000 -0.00012 -0.00012 2.09115 A30 2.00349 0.00000 0.00000 -0.00019 -0.00019 2.00331 D1 1.14036 0.00000 0.00000 -0.00079 -0.00079 1.13957 D2 -1.64641 0.00001 0.00000 0.00073 0.00073 -1.64568 D3 3.08786 0.00000 0.00000 -0.00054 -0.00054 3.08733 D4 0.30110 0.00000 0.00000 0.00098 0.00098 0.30207 D5 -0.55984 -0.00001 0.00000 -0.00151 -0.00151 -0.56135 D6 2.93658 0.00000 0.00000 0.00001 0.00001 2.93658 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09575 0.00000 0.00000 -0.00005 -0.00005 -2.09581 D9 2.17414 0.00000 0.00000 0.00003 0.00003 2.17417 D10 -2.17414 0.00000 0.00000 -0.00003 -0.00003 -2.17417 D11 2.01329 0.00000 0.00000 -0.00008 -0.00008 2.01321 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09575 0.00000 0.00000 0.00005 0.00005 2.09581 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01329 0.00000 0.00000 0.00008 0.00008 -2.01321 D16 -1.14029 0.00000 0.00000 0.00071 0.00071 -1.13958 D17 -3.08750 0.00000 0.00000 0.00017 0.00017 -3.08733 D18 0.55978 0.00000 0.00000 0.00157 0.00157 0.56135 D19 1.64651 -0.00001 0.00000 -0.00083 -0.00083 1.64568 D20 -0.30070 -0.00001 0.00000 -0.00137 -0.00137 -0.30207 D21 -2.93661 -0.00001 0.00000 0.00002 0.00002 -2.93658 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09587 0.00000 0.00000 -0.00007 -0.00007 2.09581 D24 -2.17405 0.00000 0.00000 -0.00012 -0.00012 -2.17417 D25 2.17405 0.00000 0.00000 0.00012 0.00012 2.17417 D26 -2.01326 0.00000 0.00000 0.00006 0.00006 -2.01321 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09587 0.00000 0.00000 0.00007 0.00007 -2.09581 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01326 0.00000 0.00000 -0.00006 -0.00006 2.01321 D31 1.14029 0.00000 0.00000 -0.00071 -0.00071 1.13958 D32 -1.64651 0.00001 0.00000 0.00083 0.00083 -1.64568 D33 -0.55978 0.00000 0.00000 -0.00157 -0.00157 -0.56135 D34 2.93661 0.00001 0.00000 -0.00002 -0.00002 2.93658 D35 3.08750 0.00000 0.00000 -0.00017 -0.00017 3.08733 D36 0.30070 0.00001 0.00000 0.00137 0.00137 0.30207 D37 -1.14036 0.00000 0.00000 0.00079 0.00079 -1.13957 D38 0.55984 0.00001 0.00000 0.00151 0.00151 0.56135 D39 -3.08786 0.00000 0.00000 0.00054 0.00054 -3.08733 D40 1.64641 -0.00001 0.00000 -0.00073 -0.00073 1.64568 D41 -2.93658 0.00000 0.00000 -0.00001 -0.00001 -2.93658 D42 -0.30110 0.00000 0.00000 -0.00098 -0.00098 -0.30207 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001801 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.823267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31+G(d)|C6H10|YC8512|27-J an-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 +G(d) Freq||Title Card Required||0,1|C,0.1788189866,1.2229271608,1.120 3778469|C,-0.4143109214,0.0000000076,1.431032062|C,0.1789303271,-1.222 8521417,1.1206031873|C,0.1789303271,-1.2228521417,-1.1206031873|C,-0.4 143109214,0.0000000076,-1.431032062|C,0.1788189866,1.2229271608,-1.120 3778469|H,-0.3465727425,2.1494043881,1.3381488932|H,-1.4901089068,-0.0 001205326,1.6135721418|H,-1.4901089068,-0.0001205326,-1.6135721418|H,1 .262840011,1.3026070359,-1.1214287524|H,-0.3465727425,2.1494043881,-1. 3381488932|H,1.262840011,1.3026070359,1.1214287524|H,-0.3464732859,-2. 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430,-0.00000514,0.00006985,0.00064129,-0.00020632,0.00012141,0.0000933 8,-0.00009929,0.00262069,0.00452083,0.00096367,0.12749169,0.27657839,- 0.00022752,-0.00207603,0.00234418,-0.00076571,0.00298704,-0.00008644,- 0.00259756,-0.00737558,-0.00622357,-0.03361206,-0.05824682,-0.03885216 ,0.00534732,0.01342816,0.00384035,-0.00313613,-0.00049914,0.00220775,- 0.00002727,0.00001755,-0.00027576,0.00008816,0.00000339,-0.00014460,0. 00103551,-0.00044260,-0.00414826,-0.00048705,-0.00029073,-0.00003488,- 0.00027482,0.00030446,0.00042601,-0.00005463,0.00001618,-0.00027834,0. 00044757,0.00020632,0.00067997,-0.00006465,0.00007698,-0.00075250,0.00 044820,0.00066981,0.00090398,0.03388065,0.05122100,0.04039427||-0.0000 0734,-0.00000991,0.00007582,0.00001686,0.00001526,-0.00005678,-0.00000 602,0.00001096,0.00003407,-0.00000602,0.00001096,-0.00003407,0.0000168 6,0.00001526,0.00005678,-0.00000734,-0.00000991,-0.00007582,-0.0000000 9,-0.00000233,0.00000244,0.00000378,-0.00000900,0.00002423,0.00000378, -0.00000900,-0.00002423,-0.00000329,-0.00000395,0.00000291,-0.00000009 ,-0.00000233,-0.00000244,-0.00000329,-0.00000395,-0.00000291,-0.000000 48,0.00000149,-0.00000124,-0.00000343,-0.00000253,0.00000886,-0.000003 43,-0.00000253,-0.00000886,-0.00000048,0.00000149,0.00000124|||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 19:47:31 2016.