Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2052. 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 20-Mar-2014 ****************************************** %chk=H:\UCL\Physical\DA\TSbernyDFT.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=(calcall,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45601 -0.69146 -0.25208 H 2.0008 -1.24142 0.52973 H 1.30073 -1.24143 -1.19156 C 1.45601 0.69146 -0.25208 H 1.30073 1.24143 -1.19156 H 2.0008 1.24142 0.52973 C -1.25509 0.69874 -0.28665 H -1.84309 1.22268 -1.05723 C -1.25509 -0.69874 -0.28665 H -1.84309 -1.22268 -1.05723 C -0.38372 -1.41426 0.51228 H -0.08939 -1.04733 1.50748 C -0.38372 1.41426 0.51228 H -0.08939 1.04733 1.50748 H -0.27224 2.49821 0.37023 H -0.27224 -2.49821 0.37023 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C13 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.1193 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3975 calculate D2E/DX2 analytically ! ! R10 R(7,13) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3819 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2787 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.991 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 90.1763 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.009 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 90.8584 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 109.9416 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.009 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.991 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 109.9416 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.2787 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 90.8584 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 90.1763 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.393 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 119.6451 calculate D2E/DX2 analytically ! ! A15 A(9,7,13) 121.1843 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.393 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 121.1843 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 119.6451 calculate D2E/DX2 analytically ! ! A19 A(1,11,9) 99.339 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 88.87 calculate D2E/DX2 analytically ! ! A21 A(1,11,16) 101.6382 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.2464 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 119.9991 calculate D2E/DX2 analytically ! ! A24 A(12,11,16) 114.7432 calculate D2E/DX2 analytically ! ! A25 A(4,13,7) 99.339 calculate D2E/DX2 analytically ! ! A26 A(4,13,14) 88.87 calculate D2E/DX2 analytically ! ! A27 A(4,13,15) 101.6382 calculate D2E/DX2 analytically ! ! A28 A(7,13,14) 121.2464 calculate D2E/DX2 analytically ! ! A29 A(7,13,15) 119.9991 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 114.7432 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 154.5149 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -102.3085 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -154.5149 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 103.1766 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -103.1766 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 102.3085 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,13) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,9) 174.0374 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) 52.5343 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,16) -62.5124 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,9) -70.6778 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) 167.8191 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,16) 52.7724 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,9) 51.8381 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,12) -69.665 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,16) 175.2882 calculate D2E/DX2 analytically ! ! D19 D(1,4,13,7) -51.8381 calculate D2E/DX2 analytically ! ! D20 D(1,4,13,14) 69.665 calculate D2E/DX2 analytically ! ! D21 D(1,4,13,15) -175.2882 calculate D2E/DX2 analytically ! ! D22 D(5,4,13,7) 70.6778 calculate D2E/DX2 analytically ! ! D23 D(5,4,13,14) -167.8191 calculate D2E/DX2 analytically ! ! D24 D(5,4,13,15) -52.7724 calculate D2E/DX2 analytically ! ! D25 D(6,4,13,7) -174.0374 calculate D2E/DX2 analytically ! ! D26 D(6,4,13,14) -52.5343 calculate D2E/DX2 analytically ! ! D27 D(6,4,13,15) 62.5124 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 169.8628 calculate D2E/DX2 analytically ! ! D30 D(13,7,9,10) -169.8628 calculate D2E/DX2 analytically ! ! D31 D(13,7,9,11) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,7,13,4) -109.9735 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,14) 155.6448 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,15) -0.6433 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,4) 59.7643 calculate D2E/DX2 analytically ! ! D36 D(9,7,13,14) -34.6175 calculate D2E/DX2 analytically ! ! D37 D(9,7,13,15) 169.0944 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,1) -59.7643 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,12) 34.6175 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,16) -169.0944 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,1) 109.9735 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,12) -155.6448 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,16) 0.6433 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 1.456006 -0.691457 -0.252079 2 1 0 2.000799 -1.241417 0.529729 3 1 0 1.300726 -1.241425 -1.191559 4 6 0 1.456006 0.691457 -0.252079 5 1 0 1.300726 1.241425 -1.191559 6 1 0 2.000799 1.241417 0.529729 7 6 0 -1.255088 0.698739 -0.286647 8 1 0 -1.843090 1.222683 -1.057226 9 6 0 -1.255088 -0.698739 -0.286647 10 1 0 -1.843090 -1.222683 -1.057226 11 6 0 -0.383720 -1.414257 0.512284 12 1 0 -0.089389 -1.047334 1.507483 13 6 0 -0.383720 1.414257 0.512284 14 1 0 -0.089389 1.047334 1.507483 15 1 0 -0.272237 2.498205 0.370228 16 1 0 -0.272237 -2.498205 0.370228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100218 0.000000 3 H 1.099636 1.858207 0.000000 4 C 1.382914 2.155000 2.154708 0.000000 5 H 2.154708 3.101200 2.482850 1.099636 0.000000 6 H 2.155000 2.482834 3.101200 1.100218 1.858207 7 C 3.046944 3.877045 3.333960 2.711324 2.765060 8 H 3.898234 4.833808 3.996680 3.437222 3.146740 9 C 2.711324 3.400260 2.765060 3.046944 3.333960 10 H 3.437222 4.158637 3.146740 3.898234 3.996680 11 C 2.119265 2.390839 2.402147 2.898771 3.576742 12 H 2.368745 2.315720 3.042190 2.916796 3.802061 13 C 2.898771 3.569151 3.576742 2.119265 2.402147 14 H 2.916796 3.250118 3.802061 2.368745 3.042190 15 H 3.680765 4.379144 4.347209 2.576515 2.548114 16 H 2.576515 2.602239 2.548114 3.680765 4.347209 6 7 8 9 10 6 H 0.000000 7 C 3.400260 0.000000 8 H 4.158637 1.101842 0.000000 9 C 3.877045 1.397478 2.152069 0.000000 10 H 4.833808 2.152069 2.445366 1.101842 0.000000 11 C 3.569151 2.421224 3.398025 1.381861 2.151702 12 H 3.250118 2.761617 3.847879 2.167781 3.111904 13 C 2.390839 1.381861 2.151702 2.421224 3.398025 14 H 2.315720 2.167781 3.111904 2.761617 3.847879 15 H 2.602239 2.153035 2.476320 3.408509 4.283715 16 H 4.379144 3.408509 4.283715 2.153035 2.476320 11 12 13 14 15 11 C 0.000000 12 H 1.100765 0.000000 13 C 2.828514 2.671419 0.000000 14 H 2.671419 2.094668 1.100765 0.000000 15 H 3.916627 3.727952 1.098887 1.852514 0.000000 16 H 1.098887 1.852514 3.916627 3.727952 4.996410 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 0.270622 1.452674 0.691457 2 1 0 -0.504177 2.007390 1.241417 3 1 0 1.208046 1.285429 1.241425 4 6 0 0.270622 1.452674 -0.691457 5 1 0 1.208046 1.285429 -1.241425 6 1 0 -0.504177 2.007390 -1.241417 7 6 0 0.270622 -1.258640 -0.698739 8 1 0 1.033642 -1.856419 -1.222683 9 6 0 0.270622 -1.258640 0.698739 10 1 0 1.033642 -1.856419 1.222683 11 6 0 -0.517134 -0.377157 1.414257 12 1 0 -1.508500 -0.070162 1.047334 13 6 0 -0.517134 -0.377157 -1.414257 14 1 0 -1.508500 -0.070162 -1.047334 15 1 0 -0.373669 -0.267495 -2.498205 16 1 0 -0.373669 -0.267495 2.498205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764088 3.8583170 2.4541245 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6235926011 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= 110 RedAO= T EigKep= 1.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541182666 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=27978178. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D+02 6.54D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.97D+01 1.27D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.28D-01 7.60D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.44D-03 6.50D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.91D-06 2.66D-04. 26 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 3.68D-09 9.35D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 3.70D-12 2.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 4.50D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 68.13 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18910 -10.18909 -10.18317 -10.18257 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80659 -0.73844 -0.71278 -0.61431 Alpha occ. eigenvalues -- -0.57356 -0.50905 -0.48554 -0.46151 -0.41833 Alpha occ. eigenvalues -- -0.40154 -0.39779 -0.36361 -0.35366 -0.33750 Alpha occ. eigenvalues -- -0.33229 -0.22539 -0.21155 Alpha virt. eigenvalues -- 0.00309 0.02651 0.08946 0.10637 0.13488 Alpha virt. eigenvalues -- 0.13642 0.14417 0.14923 0.17124 0.20231 Alpha virt. eigenvalues -- 0.20238 0.23632 0.24777 0.29437 0.32704 Alpha virt. eigenvalues -- 0.36784 0.42893 0.47525 0.50832 0.51991 Alpha virt. eigenvalues -- 0.56070 0.56469 0.58042 0.61249 0.63514 Alpha virt. eigenvalues -- 0.64129 0.65381 0.68950 0.69745 0.75287 Alpha virt. eigenvalues -- 0.76194 0.81580 0.84577 0.85528 0.85817 Alpha virt. eigenvalues -- 0.86436 0.87623 0.88833 0.92998 0.94785 Alpha virt. eigenvalues -- 0.95458 0.97815 1.02249 1.07186 1.10051 Alpha virt. eigenvalues -- 1.13936 1.18510 1.26405 1.27579 1.40324 Alpha virt. eigenvalues -- 1.46971 1.50326 1.56768 1.64388 1.64833 Alpha virt. eigenvalues -- 1.73134 1.78253 1.79334 1.93903 1.94392 Alpha virt. eigenvalues -- 1.96300 1.96762 2.01133 2.05139 2.06808 Alpha virt. eigenvalues -- 2.09557 2.14004 2.20944 2.21757 2.23271 Alpha virt. eigenvalues -- 2.27596 2.29255 2.44901 2.52527 2.58071 Alpha virt. eigenvalues -- 2.60872 2.61714 2.66859 2.70984 2.87612 Alpha virt. eigenvalues -- 3.05409 4.14008 4.23684 4.27676 4.30717 Alpha virt. eigenvalues -- 4.44650 4.54437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055301 0.373475 0.381356 0.538463 -0.034282 -0.037922 2 H 0.373475 0.574325 -0.038590 -0.037922 0.004507 -0.008050 3 H 0.381356 -0.038590 0.558384 -0.034282 -0.008097 0.004507 4 C 0.538463 -0.037922 -0.034282 5.055301 0.381356 0.373475 5 H -0.034282 0.004507 -0.008097 0.381356 0.558384 -0.038590 6 H -0.037922 -0.008050 0.004507 0.373475 -0.038590 0.574325 7 C -0.033082 0.000971 0.000700 -0.027122 -0.004252 0.000671 8 H 0.000023 0.000009 -0.000015 0.001086 0.000784 -0.000079 9 C -0.027122 0.000671 -0.004252 -0.033082 0.000700 0.000971 10 H 0.001086 -0.000079 0.000784 0.000023 -0.000015 0.000009 11 C 0.135049 -0.014074 -0.015474 -0.021041 0.001286 0.001382 12 H -0.021432 -0.003816 0.001794 -0.008322 -0.000008 0.000789 13 C -0.021041 0.001382 0.001286 0.135049 -0.015474 -0.014074 14 H -0.008322 0.000789 -0.000008 -0.021432 0.001794 -0.003816 15 H 0.001571 -0.000044 -0.000047 -0.008549 -0.001430 0.000298 16 H -0.008549 0.000298 -0.001430 0.001571 -0.000047 -0.000044 7 8 9 10 11 12 1 C -0.033082 0.000023 -0.027122 0.001086 0.135049 -0.021432 2 H 0.000971 0.000009 0.000671 -0.000079 -0.014074 -0.003816 3 H 0.000700 -0.000015 -0.004252 0.000784 -0.015474 0.001794 4 C -0.027122 0.001086 -0.033082 0.000023 -0.021041 -0.008322 5 H -0.004252 0.000784 0.000700 -0.000015 0.001286 -0.000008 6 H 0.000671 -0.000079 0.000971 0.000009 0.001382 0.000789 7 C 4.797673 0.369459 0.589153 -0.043501 -0.044844 -0.013278 8 H 0.369459 0.617868 -0.043501 -0.008153 0.006700 -0.000027 9 C 0.589153 -0.043501 4.797673 0.369459 0.532713 -0.028641 10 H -0.043501 -0.008153 0.369459 0.617868 -0.059939 0.004944 11 C -0.044844 0.006700 0.532713 -0.059939 5.122647 0.369184 12 H -0.013278 -0.000027 -0.028641 0.004944 0.369184 0.570071 13 C 0.532713 -0.059939 -0.044844 0.006700 -0.035490 0.005831 14 H -0.028641 0.004944 -0.013278 -0.000027 0.005831 0.007047 15 H -0.027427 -0.006838 0.005410 -0.000154 0.000518 -0.000094 16 H 0.005410 -0.000154 -0.027427 -0.006838 0.361269 -0.040179 13 14 15 16 1 C -0.021041 -0.008322 0.001571 -0.008549 2 H 0.001382 0.000789 -0.000044 0.000298 3 H 0.001286 -0.000008 -0.000047 -0.001430 4 C 0.135049 -0.021432 -0.008549 0.001571 5 H -0.015474 0.001794 -0.001430 -0.000047 6 H -0.014074 -0.003816 0.000298 -0.000044 7 C 0.532713 -0.028641 -0.027427 0.005410 8 H -0.059939 0.004944 -0.006838 -0.000154 9 C -0.044844 -0.013278 0.005410 -0.027427 10 H 0.006700 -0.000027 -0.000154 -0.006838 11 C -0.035490 0.005831 0.000518 0.361269 12 H 0.005831 0.007047 -0.000094 -0.040179 13 C 5.122647 0.369184 0.361269 0.000518 14 H 0.369184 0.570071 -0.040179 -0.000094 15 H 0.361269 -0.040179 0.574318 -0.000009 16 H 0.000518 -0.000094 -0.000009 0.574318 Mulliken charges: 1 1 C -0.294571 2 H 0.146148 3 H 0.153383 4 C -0.294571 5 H 0.153383 6 H 0.146148 7 C -0.074602 8 H 0.117833 9 C -0.074602 10 H 0.117833 11 C -0.345718 12 H 0.156139 13 C -0.345718 14 H 0.156139 15 H 0.141387 16 H 0.141387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004960 4 C 0.004960 7 C 0.043231 9 C 0.043231 11 C -0.048192 13 C -0.048192 APT charges: 1 1 C -0.006811 2 H -0.000836 3 H -0.012129 4 C -0.006811 5 H -0.012129 6 H -0.000836 7 C -0.062929 8 H -0.000374 9 C -0.062929 10 H -0.000374 11 C 0.100223 12 H -0.011967 13 C 0.100223 14 H -0.011967 15 H -0.005177 16 H -0.005177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019776 4 C -0.019776 7 C -0.063303 9 C -0.063303 11 C 0.083079 13 C 0.083079 Electronic spatial extent (au): = 581.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0447 Y= 0.4792 Z= 0.0000 Tot= 0.4813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0195 YY= -41.0858 ZZ= -35.7499 XY= -2.7433 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9322 YY= -3.1340 ZZ= 2.2018 XY= -2.7433 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4420 YYY= -0.9409 ZZZ= 0.0000 XYY= 1.2090 XXY= 0.9821 XXZ= 0.0000 XZZ= 1.5530 YZZ= 1.1685 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.0287 YYYY= -382.6544 ZZZZ= -310.7084 XXXY= -4.6070 XXXZ= 0.0000 YYYX= -18.2056 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.5568 XXZZ= -72.5345 YYZZ= -115.2403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.2339 N-N= 2.286235926011D+02 E-N=-9.993280887095D+02 KE= 2.321130185769D+02 Symmetry A' KE= 1.194699040787D+02 Symmetry A" KE= 1.126431144982D+02 Exact polarizability: 51.383 -5.429 73.615 0.000 0.000 79.400 Approx polarizability: 76.426 -7.929 126.085 0.000 0.000 132.880 Calling FoFJK, ICntrl= 100127 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 -0.006623698 -0.036593265 0.004351546 2 1 0.001078613 0.005212754 -0.009908481 3 1 0.007772072 0.005723601 0.007793608 4 6 -0.006623698 0.036593265 0.004351546 5 1 0.007772072 -0.005723601 0.007793608 6 1 0.001078613 -0.005212754 -0.009908481 7 6 -0.024508909 -0.010521919 -0.008688091 8 1 0.006249731 -0.003552125 0.004964660 9 6 -0.024508909 0.010521919 -0.008688091 10 1 0.006249731 0.003552125 0.004964660 11 6 0.026223542 -0.006287836 0.005131153 12 1 -0.006182006 -0.004926519 -0.007824395 13 6 0.026223542 0.006287836 0.005131153 14 1 -0.006182006 0.004926519 -0.007824395 15 1 -0.004009345 -0.006748571 0.004180000 16 1 -0.004009345 0.006748571 0.004180000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036593265 RMS 0.012079321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023440639 RMS 0.005387526 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04508 0.00172 0.00573 0.01284 0.01483 Eigenvalues --- 0.01564 0.01983 0.02480 0.03135 0.03227 Eigenvalues --- 0.03397 0.03426 0.04281 0.04779 0.05273 Eigenvalues --- 0.05390 0.05454 0.05563 0.06154 0.06261 Eigenvalues --- 0.06683 0.07264 0.07612 0.11877 0.12165 Eigenvalues --- 0.13238 0.17007 0.17311 0.32775 0.32785 Eigenvalues --- 0.32807 0.32978 0.33028 0.33093 0.33432 Eigenvalues --- 0.33474 0.33713 0.33736 0.38522 0.46625 Eigenvalues --- 0.46870 0.51953 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D36 1 -0.56429 -0.56429 -0.20109 0.20109 -0.17900 D39 D33 D42 R3 A26 1 0.17900 -0.16392 0.16392 0.12287 0.10656 RFO step: Lambda0=4.620876477D-03 Lambda=-9.24501902D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.04711806 RMS(Int)= 0.00056770 Iteration 2 RMS(Cart)= 0.00052881 RMS(Int)= 0.00031060 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031060 ClnCor: largest displacement from symmetrization is 8.76D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 -0.00911 0.00000 -0.02291 -0.02291 2.05620 R2 2.07801 -0.01062 0.00000 -0.02554 -0.02554 2.05248 R3 2.61333 0.02344 0.00000 0.00698 0.00739 2.62072 R4 4.00483 0.00037 0.00000 0.19488 0.19501 4.19984 R5 2.07801 -0.01062 0.00000 -0.02554 -0.02554 2.05248 R6 2.07911 -0.00911 0.00000 -0.02291 -0.02291 2.05620 R7 4.00483 0.00037 0.00000 0.19488 0.19501 4.19984 R8 2.08218 -0.00849 0.00000 -0.02053 -0.02053 2.06165 R9 2.64085 -0.00739 0.00000 0.01075 0.01034 2.65119 R10 2.61134 0.01713 0.00000 0.00370 0.00348 2.61482 R11 2.08218 -0.00849 0.00000 -0.02053 -0.02053 2.06165 R12 2.61134 0.01713 0.00000 0.00370 0.00348 2.61482 R13 2.08014 -0.01037 0.00000 -0.02768 -0.02768 2.05247 R14 2.07659 -0.00760 0.00000 -0.01864 -0.01864 2.05796 R15 2.08014 -0.01037 0.00000 -0.02768 -0.02768 2.05247 R16 2.07659 -0.00760 0.00000 -0.01864 -0.01864 2.05796 A1 2.01199 -0.00054 0.00000 -0.00051 -0.00051 2.01149 A2 2.09424 -0.00058 0.00000 0.00368 0.00340 2.09764 A3 1.57387 0.00411 0.00000 0.00270 0.00261 1.57649 A4 2.09455 -0.00094 0.00000 0.00032 0.00053 2.09508 A5 1.58578 0.00391 0.00000 0.00043 0.00029 1.58607 A6 1.91884 -0.00294 0.00000 -0.01092 -0.01063 1.90821 A7 2.09455 -0.00094 0.00000 0.00032 0.00053 2.09508 A8 2.09424 -0.00058 0.00000 0.00368 0.00340 2.09764 A9 1.91884 -0.00294 0.00000 -0.01092 -0.01063 1.90821 A10 2.01199 -0.00054 0.00000 -0.00051 -0.00051 2.01149 A11 1.58578 0.00391 0.00000 0.00043 0.00029 1.58607 A12 1.57387 0.00411 0.00000 0.00270 0.00261 1.57649 A13 2.06635 0.00155 0.00000 -0.00333 -0.00365 2.06270 A14 2.08820 0.00009 0.00000 -0.01228 -0.01250 2.07570 A15 2.11507 -0.00197 0.00000 0.00965 0.00950 2.12457 A16 2.06635 0.00155 0.00000 -0.00333 -0.00365 2.06270 A17 2.11507 -0.00197 0.00000 0.00965 0.00950 2.12457 A18 2.08820 0.00009 0.00000 -0.01228 -0.01250 2.07570 A19 1.73379 0.00878 0.00000 0.03028 0.02973 1.76352 A20 1.55107 -0.00171 0.00000 -0.04541 -0.04543 1.50564 A21 1.77392 -0.00022 0.00000 0.02543 0.02559 1.79951 A22 2.11615 -0.00160 0.00000 -0.00603 -0.00540 2.11074 A23 2.09438 -0.00120 0.00000 0.00143 0.00040 2.09478 A24 2.00265 -0.00012 0.00000 -0.00075 -0.00044 2.00221 A25 1.73379 0.00878 0.00000 0.03028 0.02973 1.76352 A26 1.55107 -0.00171 0.00000 -0.04541 -0.04543 1.50564 A27 1.77392 -0.00022 0.00000 0.02543 0.02559 1.79951 A28 2.11615 -0.00160 0.00000 -0.00603 -0.00540 2.11074 A29 2.09438 -0.00120 0.00000 0.00143 0.00040 2.09478 A30 2.00265 -0.00012 0.00000 -0.00075 -0.00044 2.00221 D1 2.69679 -0.00537 0.00000 0.00878 0.00872 2.70551 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.78562 -0.00291 0.00000 0.00209 0.00217 -1.78345 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.69679 0.00537 0.00000 -0.00878 -0.00872 -2.70551 D6 1.80077 0.00246 0.00000 -0.00669 -0.00654 1.79423 D7 -1.80077 -0.00246 0.00000 0.00669 0.00654 -1.79423 D8 1.78562 0.00291 0.00000 -0.00209 -0.00217 1.78345 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.03753 -0.00096 0.00000 -0.02117 -0.02129 3.01623 D11 0.91690 0.00030 0.00000 -0.00919 -0.00917 0.90773 D12 -1.09105 0.00080 0.00000 -0.00040 -0.00002 -1.09107 D13 -1.23356 -0.00138 0.00000 -0.02163 -0.02175 -1.25531 D14 2.92900 -0.00013 0.00000 -0.00964 -0.00962 2.91937 D15 0.92105 0.00038 0.00000 -0.00086 -0.00048 0.92057 D16 0.90475 -0.00142 0.00000 -0.02381 -0.02365 0.88110 D17 -1.21588 -0.00016 0.00000 -0.01183 -0.01152 -1.22741 D18 3.05936 0.00034 0.00000 -0.00304 -0.00238 3.05698 D19 -0.90475 0.00142 0.00000 0.02381 0.02365 -0.88110 D20 1.21588 0.00016 0.00000 0.01183 0.01152 1.22741 D21 -3.05936 -0.00034 0.00000 0.00304 0.00238 -3.05698 D22 1.23356 0.00138 0.00000 0.02163 0.02175 1.25531 D23 -2.92900 0.00013 0.00000 0.00964 0.00962 -2.91937 D24 -0.92105 -0.00038 0.00000 0.00086 0.00048 -0.92057 D25 -3.03753 0.00096 0.00000 0.02117 0.02129 -3.01623 D26 -0.91690 -0.00030 0.00000 0.00919 0.00917 -0.90773 D27 1.09105 -0.00080 0.00000 0.00040 0.00002 1.09107 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.96466 -0.00207 0.00000 -0.03977 -0.04018 2.92448 D30 -2.96466 0.00207 0.00000 0.03977 0.04018 -2.92448 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -1.91940 -0.00018 0.00000 0.02405 0.02367 -1.89572 D33 2.71651 -0.00326 0.00000 0.06049 0.06052 2.77703 D34 -0.01123 0.00498 0.00000 0.07574 0.07563 0.06440 D35 1.04308 -0.00213 0.00000 -0.01529 -0.01590 1.02719 D36 -0.60419 -0.00522 0.00000 0.02116 0.02095 -0.58324 D37 2.95125 0.00303 0.00000 0.03641 0.03606 2.98731 D38 -1.04308 0.00213 0.00000 0.01529 0.01590 -1.02719 D39 0.60419 0.00522 0.00000 -0.02116 -0.02095 0.58324 D40 -2.95125 -0.00303 0.00000 -0.03641 -0.03606 -2.98731 D41 1.91940 0.00018 0.00000 -0.02405 -0.02367 1.89572 D42 -2.71651 0.00326 0.00000 -0.06049 -0.06052 -2.77703 D43 0.01123 -0.00498 0.00000 -0.07574 -0.07563 -0.06440 Item Value Threshold Converged? Maximum Force 0.023441 0.000450 NO RMS Force 0.005388 0.000300 NO Maximum Displacement 0.155174 0.001800 NO RMS Displacement 0.047111 0.001200 NO Predicted change in Energy=-2.357499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527330 -0.693414 -0.262766 2 1 0 2.050901 -1.240515 0.518584 3 1 0 1.382841 -1.237121 -1.191835 4 6 0 1.527330 0.693414 -0.262766 5 1 0 1.382841 1.237121 -1.191835 6 1 0 2.050901 1.240515 0.518584 7 6 0 -1.306738 0.701474 -0.265438 8 1 0 -1.876083 1.216743 -1.040406 9 6 0 -1.306738 -0.701474 -0.265438 10 1 0 -1.876083 -1.216743 -1.040406 11 6 0 -0.421985 -1.429164 0.510654 12 1 0 -0.095871 -1.061427 1.479197 13 6 0 -0.421985 1.429164 0.510654 14 1 0 -0.095871 1.061427 1.479197 15 1 0 -0.346387 2.508180 0.384223 16 1 0 -0.346387 -2.508180 0.384223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088097 0.000000 3 H 1.086123 1.836259 0.000000 4 C 1.386827 2.150515 2.147326 0.000000 5 H 2.147326 3.083913 2.474241 1.086123 0.000000 6 H 2.150515 2.481031 3.083913 1.088097 1.836259 7 C 3.158743 3.957240 3.442411 2.834080 2.894643 8 H 3.979527 4.887716 4.082274 3.530129 3.262503 9 C 2.834080 3.489841 2.894643 3.158743 3.442411 10 H 3.530129 4.225188 3.262503 3.979527 4.082274 11 C 2.222462 2.480084 2.488523 2.983847 3.642106 12 H 2.409285 2.358703 3.058083 2.957817 3.821560 13 C 2.983847 3.639013 3.642106 2.222462 2.488523 14 H 2.957817 3.290949 3.821560 2.409285 3.058083 15 H 3.765582 4.451714 4.416046 2.687525 2.662664 16 H 2.687525 2.715146 2.662664 3.765582 4.416046 6 7 8 9 10 6 H 0.000000 7 C 3.489841 0.000000 8 H 4.225188 1.090977 0.000000 9 C 3.957240 1.402948 2.145760 0.000000 10 H 4.887716 2.145760 2.433486 1.090977 0.000000 11 C 3.639013 2.434075 3.394261 1.383705 2.136658 12 H 3.290949 2.760031 3.835050 2.153953 3.088960 13 C 2.480084 1.383705 2.136658 2.434075 3.394261 14 H 2.358703 2.153953 3.088960 2.760031 3.835050 15 H 2.715146 2.146746 2.457101 3.412654 4.271368 16 H 4.451714 3.412654 4.271368 2.146746 2.457101 11 12 13 14 15 11 C 0.000000 12 H 1.086119 0.000000 13 C 2.858327 2.692112 0.000000 14 H 2.692112 2.122854 1.086119 0.000000 15 H 3.940098 3.742168 1.089025 1.831617 0.000000 16 H 1.089025 1.831617 3.940098 3.742168 5.016360 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 0.266143 1.531121 0.693414 2 1 0 -0.514713 2.055429 1.240515 3 1 0 1.195075 1.385756 1.237121 4 6 0 0.266143 1.531121 -0.693414 5 1 0 1.195075 1.385756 -1.237121 6 1 0 -0.514713 2.055429 -1.240515 7 6 0 0.266143 -1.302947 -0.701474 8 1 0 1.040574 -1.873023 -1.216743 9 6 0 0.266143 -1.302947 0.701474 10 1 0 1.040574 -1.873023 1.216743 11 6 0 -0.509115 -0.417464 1.429164 12 1 0 -1.477350 -0.090437 1.061427 13 6 0 -0.509115 -0.417464 -1.429164 14 1 0 -1.477350 -0.090437 -1.061427 15 1 0 -0.382613 -0.341985 -2.508180 16 1 0 -0.382613 -0.341985 2.508180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487804 3.5906598 2.3233702 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5933795092 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= 110 RedAO= T EigKep= 1.57D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\UCL\Physical\DA\TSbernyDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004763 Ang= -0.55 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543584200 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.12D+02 7.11D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.01D+01 1.24D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.41D-01 8.51D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.33D-03 7.62D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.96D-06 2.37D-04. 26 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.08D-09 9.13D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.28D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 4.74D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 68.73 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. Calling FoFJK, ICntrl= 100127 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 -0.002966216 -0.007822237 0.001845185 2 1 0.001354515 0.001087604 -0.001983250 3 1 0.002374716 0.000970255 0.000886860 4 6 -0.002966216 0.007822237 0.001845185 5 1 0.002374716 -0.000970255 0.000886860 6 1 0.001354515 -0.001087604 -0.001983250 7 6 -0.006572333 -0.002585505 -0.000728580 8 1 0.001371970 -0.000599726 0.000514345 9 6 -0.006572333 0.002585505 -0.000728580 10 1 0.001371970 0.000599726 0.000514345 11 6 0.007199863 -0.001210466 -0.001255848 12 1 -0.001388861 -0.000888531 -0.000728753 13 6 0.007199863 0.001210466 -0.001255848 14 1 -0.001388861 0.000888531 -0.000728753 15 1 -0.001373653 -0.000947351 0.001450041 16 1 -0.001373653 0.000947351 0.001450041 ------------------------------------------------------------------- Cartesian Forces: Max 0.007822237 RMS 0.002912926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005344575 RMS 0.001274318 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03761 0.00171 0.00672 0.01192 0.01511 Eigenvalues --- 0.01676 0.01980 0.02316 0.02752 0.02859 Eigenvalues --- 0.03014 0.03064 0.03630 0.04604 0.04938 Eigenvalues --- 0.05219 0.05444 0.05446 0.05645 0.05818 Eigenvalues --- 0.06211 0.06618 0.07483 0.10187 0.12160 Eigenvalues --- 0.12682 0.15070 0.16928 0.34938 0.35015 Eigenvalues --- 0.35540 0.35579 0.35619 0.35672 0.35899 Eigenvalues --- 0.36185 0.36252 0.36288 0.37628 0.45941 Eigenvalues --- 0.46247 0.50689 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D39 1 -0.57484 -0.57484 -0.19349 0.19349 0.17838 D36 D42 D33 R3 A20 1 -0.17838 0.15553 -0.15553 0.11513 0.11244 RFO step: Lambda0=4.303878937D-04 Lambda=-1.00925427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02630710 RMS(Int)= 0.00020145 Iteration 2 RMS(Cart)= 0.00017857 RMS(Int)= 0.00012843 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012843 ClnCor: largest displacement from symmetrization is 6.06D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05620 -0.00132 0.00000 -0.00349 -0.00349 2.05271 R2 2.05248 -0.00156 0.00000 -0.00373 -0.00373 2.04875 R3 2.62072 0.00534 0.00000 -0.00171 -0.00161 2.61911 R4 4.19984 0.00027 0.00000 0.08962 0.08965 4.28949 R5 2.05248 -0.00156 0.00000 -0.00373 -0.00373 2.04875 R6 2.05620 -0.00132 0.00000 -0.00349 -0.00349 2.05271 R7 4.19984 0.00027 0.00000 0.08962 0.08965 4.28949 R8 2.06165 -0.00136 0.00000 -0.00359 -0.00359 2.05806 R9 2.65119 -0.00161 0.00000 0.00773 0.00764 2.65883 R10 2.61482 0.00427 0.00000 -0.00139 -0.00144 2.61339 R11 2.06165 -0.00136 0.00000 -0.00359 -0.00359 2.05806 R12 2.61482 0.00427 0.00000 -0.00139 -0.00144 2.61339 R13 2.05247 -0.00137 0.00000 -0.00402 -0.00402 2.04845 R14 2.05796 -0.00120 0.00000 -0.00330 -0.00330 2.05466 R15 2.05247 -0.00137 0.00000 -0.00402 -0.00402 2.04845 R16 2.05796 -0.00120 0.00000 -0.00330 -0.00330 2.05466 A1 2.01149 -0.00007 0.00000 -0.00117 -0.00122 2.01027 A2 2.09764 -0.00035 0.00000 -0.00303 -0.00311 2.09453 A3 1.57649 0.00133 0.00000 0.00722 0.00721 1.58370 A4 2.09508 -0.00031 0.00000 0.00025 0.00032 2.09540 A5 1.58607 0.00122 0.00000 0.00617 0.00616 1.59223 A6 1.90821 -0.00071 0.00000 -0.00358 -0.00355 1.90466 A7 2.09508 -0.00031 0.00000 0.00025 0.00032 2.09540 A8 2.09764 -0.00035 0.00000 -0.00303 -0.00311 2.09453 A9 1.90821 -0.00071 0.00000 -0.00358 -0.00355 1.90466 A10 2.01149 -0.00007 0.00000 -0.00117 -0.00122 2.01027 A11 1.58607 0.00122 0.00000 0.00617 0.00616 1.59223 A12 1.57649 0.00133 0.00000 0.00722 0.00721 1.58370 A13 2.06270 0.00040 0.00000 -0.00458 -0.00468 2.05802 A14 2.07570 0.00013 0.00000 -0.00449 -0.00457 2.07113 A15 2.12457 -0.00068 0.00000 0.00517 0.00515 2.12972 A16 2.06270 0.00040 0.00000 -0.00458 -0.00468 2.05802 A17 2.12457 -0.00068 0.00000 0.00517 0.00515 2.12972 A18 2.07570 0.00013 0.00000 -0.00449 -0.00457 2.07113 A19 1.76352 0.00272 0.00000 0.01906 0.01882 1.78234 A20 1.50564 -0.00068 0.00000 -0.02557 -0.02551 1.48013 A21 1.79951 0.00024 0.00000 0.02219 0.02217 1.82168 A22 2.11074 -0.00046 0.00000 -0.00436 -0.00418 2.10657 A23 2.09478 -0.00049 0.00000 0.00030 -0.00023 2.09455 A24 2.00221 -0.00006 0.00000 -0.00353 -0.00337 1.99883 A25 1.76352 0.00272 0.00000 0.01906 0.01882 1.78234 A26 1.50564 -0.00068 0.00000 -0.02557 -0.02551 1.48013 A27 1.79951 0.00024 0.00000 0.02219 0.02217 1.82168 A28 2.11074 -0.00046 0.00000 -0.00436 -0.00418 2.10657 A29 2.09478 -0.00049 0.00000 0.00030 -0.00023 2.09455 A30 2.00221 -0.00006 0.00000 -0.00353 -0.00337 1.99883 D1 2.70551 -0.00193 0.00000 -0.01065 -0.01065 2.69486 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.78345 -0.00102 0.00000 -0.00519 -0.00516 -1.78860 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.70551 0.00193 0.00000 0.01065 0.01065 -2.69486 D6 1.79423 0.00090 0.00000 0.00546 0.00549 1.79972 D7 -1.79423 -0.00090 0.00000 -0.00546 -0.00549 -1.79972 D8 1.78345 0.00102 0.00000 0.00519 0.00516 1.78860 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.01623 -0.00047 0.00000 -0.01703 -0.01715 2.99908 D11 0.90773 0.00002 0.00000 -0.00853 -0.00856 0.89917 D12 -1.09107 0.00023 0.00000 0.00011 0.00031 -1.09076 D13 -1.25531 -0.00049 0.00000 -0.01798 -0.01808 -1.27338 D14 2.91937 -0.00001 0.00000 -0.00948 -0.00949 2.90989 D15 0.92057 0.00020 0.00000 -0.00084 -0.00061 0.91996 D16 0.88110 -0.00048 0.00000 -0.01595 -0.01598 0.86512 D17 -1.22741 0.00001 0.00000 -0.00745 -0.00739 -1.23479 D18 3.05698 0.00022 0.00000 0.00119 0.00148 3.05846 D19 -0.88110 0.00048 0.00000 0.01595 0.01598 -0.86512 D20 1.22741 -0.00001 0.00000 0.00745 0.00739 1.23479 D21 -3.05698 -0.00022 0.00000 -0.00119 -0.00148 -3.05846 D22 1.25531 0.00049 0.00000 0.01798 0.01808 1.27338 D23 -2.91937 0.00001 0.00000 0.00948 0.00949 -2.90989 D24 -0.92057 -0.00020 0.00000 0.00084 0.00061 -0.91996 D25 -3.01623 0.00047 0.00000 0.01703 0.01715 -2.99908 D26 -0.90773 -0.00002 0.00000 0.00853 0.00856 -0.89917 D27 1.09107 -0.00023 0.00000 -0.00011 -0.00031 1.09076 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.92448 -0.00078 0.00000 -0.02125 -0.02133 2.90315 D30 -2.92448 0.00078 0.00000 0.02125 0.02133 -2.90315 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -1.89572 -0.00018 0.00000 0.00700 0.00691 -1.88882 D33 2.77703 -0.00093 0.00000 0.02671 0.02674 2.80377 D34 0.06440 0.00182 0.00000 0.04806 0.04801 0.11241 D35 1.02719 -0.00093 0.00000 -0.01440 -0.01458 1.01261 D36 -0.58324 -0.00168 0.00000 0.00531 0.00525 -0.57799 D37 2.98731 0.00106 0.00000 0.02666 0.02653 3.01384 D38 -1.02719 0.00093 0.00000 0.01440 0.01458 -1.01261 D39 0.58324 0.00168 0.00000 -0.00531 -0.00525 0.57799 D40 -2.98731 -0.00106 0.00000 -0.02666 -0.02653 -3.01384 D41 1.89572 0.00018 0.00000 -0.00700 -0.00691 1.88882 D42 -2.77703 0.00093 0.00000 -0.02671 -0.02674 -2.80377 D43 -0.06440 -0.00182 0.00000 -0.04806 -0.04801 -0.11241 Item Value Threshold Converged? Maximum Force 0.005345 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.091202 0.001800 NO RMS Displacement 0.026261 0.001200 NO Predicted change in Energy=-2.970065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561052 -0.692987 -0.266199 2 1 0 2.080995 -1.236238 0.517684 3 1 0 1.431103 -1.236002 -1.195515 4 6 0 1.561052 0.692987 -0.266199 5 1 0 1.431103 1.236002 -1.195515 6 1 0 2.080995 1.236238 0.517684 7 6 0 -1.334283 0.703495 -0.253323 8 1 0 -1.900472 1.213369 -1.031492 9 6 0 -1.334283 -0.703495 -0.253323 10 1 0 -1.900472 -1.213369 -1.031492 11 6 0 -0.440040 -1.436832 0.505018 12 1 0 -0.095840 -1.068382 1.464607 13 6 0 -0.440040 1.436832 0.505018 14 1 0 -0.095840 1.068382 1.464607 15 1 0 -0.388508 2.516931 0.391433 16 1 0 -0.388508 -2.516931 0.391433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086248 0.000000 3 H 1.084149 1.832324 0.000000 4 C 1.385974 2.146328 2.145114 0.000000 5 H 2.145114 3.077236 2.472005 1.084149 0.000000 6 H 2.146328 2.472476 3.077236 1.086248 1.832324 7 C 3.214543 4.002641 3.506669 2.895382 2.969620 8 H 4.025172 4.924693 4.138322 3.583101 3.335687 9 C 2.895382 3.541524 2.969620 3.214543 3.506669 10 H 3.583101 4.272300 3.335687 4.025172 4.138322 11 C 2.269901 2.529035 2.536399 3.022462 3.679271 12 H 2.425263 2.379801 3.071791 2.973785 3.836403 13 C 3.022462 3.674382 3.679271 2.269901 2.536399 14 H 2.973785 3.308557 3.836403 2.425263 3.071791 15 H 3.812721 4.494515 4.462499 2.749552 2.733161 16 H 2.749552 2.784702 2.733161 3.812721 4.462499 6 7 8 9 10 6 H 0.000000 7 C 3.541524 0.000000 8 H 4.272300 1.089077 0.000000 9 C 4.002641 1.406990 2.144873 0.000000 10 H 4.924693 2.144873 2.426737 1.089077 0.000000 11 C 3.674382 2.440440 3.393713 1.382944 2.131586 12 H 3.308557 2.761262 3.833222 2.148992 3.083541 13 C 2.529035 1.382944 2.131586 2.440440 3.393713 14 H 2.379801 2.148992 3.083541 2.761262 3.833222 15 H 2.784702 2.144470 2.451535 3.417798 4.269179 16 H 4.494515 3.417798 4.269179 2.144470 2.451535 11 12 13 14 15 11 C 0.000000 12 H 1.083993 0.000000 13 C 2.873664 2.704696 0.000000 14 H 2.704696 2.136763 1.083993 0.000000 15 H 3.955730 3.753908 1.087277 1.826377 0.000000 16 H 1.087277 1.826377 3.955730 3.753908 5.033863 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 0.261820 1.568855 0.692987 2 1 0 -0.524367 2.085308 1.236238 3 1 0 1.191704 1.443041 1.236002 4 6 0 0.261820 1.568855 -0.692987 5 1 0 1.191704 1.443041 -1.236002 6 1 0 -0.524367 2.085308 -1.236238 7 6 0 0.261820 -1.326507 -0.703495 8 1 0 1.042499 -1.889230 -1.213369 9 6 0 0.261820 -1.326507 0.703495 10 1 0 1.042499 -1.889230 1.213369 11 6 0 -0.500490 -0.435647 1.436832 12 1 0 -1.461600 -0.095717 1.068382 13 6 0 -0.500490 -0.435647 -1.436832 14 1 0 -1.461600 -0.095717 -1.068382 15 1 0 -0.387136 -0.383610 -2.516931 16 1 0 -0.387136 -0.383610 2.516931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3393688 3.4666975 2.2600555 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0861614959 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= 110 RedAO= T EigKep= 1.61D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\UCL\Physical\DA\TSbernyDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002237 Ang= -0.26 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543894218 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=27978220. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D+02 7.25D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.06D+01 1.17D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.63D-01 8.67D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.27D-03 8.11D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.95D-06 2.40D-04. 26 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.20D-09 9.17D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.63D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 5.19D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 69.08 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. Calling FoFJK, ICntrl= 100127 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 -0.000131004 -0.000238146 0.000130993 2 1 0.000130086 0.000020607 -0.000049069 3 1 0.000140270 0.000008802 -0.000027309 4 6 -0.000131004 0.000238146 0.000130993 5 1 0.000140270 -0.000008802 -0.000027309 6 1 0.000130086 -0.000020607 -0.000049069 7 6 -0.000330005 -0.000162747 -0.000005211 8 1 -0.000016225 0.000005192 0.000002196 9 6 -0.000330005 0.000162747 -0.000005211 10 1 -0.000016225 -0.000005192 0.000002196 11 6 0.000284129 -0.000059605 -0.000211195 12 1 -0.000023864 -0.000023976 0.000047931 13 6 0.000284129 0.000059605 -0.000211195 14 1 -0.000023864 0.000023976 0.000047931 15 1 -0.000053388 0.000029584 0.000111665 16 1 -0.000053388 -0.000029584 0.000111665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330005 RMS 0.000131581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000277424 RMS 0.000080581 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03364 0.00164 0.00709 0.01132 0.01505 Eigenvalues --- 0.01733 0.01977 0.02223 0.02540 0.02590 Eigenvalues --- 0.02970 0.02973 0.03384 0.04385 0.04872 Eigenvalues --- 0.05005 0.05187 0.05477 0.05591 0.05768 Eigenvalues --- 0.06091 0.06485 0.07458 0.09241 0.12128 Eigenvalues --- 0.12633 0.14277 0.16782 0.35307 0.35395 Eigenvalues --- 0.35955 0.35984 0.36013 0.36040 0.36213 Eigenvalues --- 0.36659 0.36697 0.36743 0.37590 0.46111 Eigenvalues --- 0.46344 0.50353 Eigenvectors required to have negative eigenvalues: R4 R7 D5 D1 D36 1 -0.58092 -0.58092 0.18850 -0.18850 -0.17740 D39 D33 D42 A26 A20 1 0.17740 -0.15038 0.15038 0.11765 0.11765 RFO step: Lambda0=3.918553023D-07 Lambda=-6.79256777D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256155 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 ClnCor: largest displacement from symmetrization is 8.27D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05271 0.00002 0.00000 0.00007 0.00007 2.05278 R2 2.04875 0.00000 0.00000 0.00007 0.00007 2.04881 R3 2.61911 0.00023 0.00000 0.00003 0.00003 2.61914 R4 4.28949 0.00011 0.00000 0.00444 0.00444 4.29393 R5 2.04875 0.00000 0.00000 0.00007 0.00007 2.04881 R6 2.05271 0.00002 0.00000 0.00007 0.00007 2.05278 R7 4.28949 0.00011 0.00000 0.00444 0.00444 4.29393 R8 2.05806 0.00001 0.00000 0.00003 0.00003 2.05809 R9 2.65883 -0.00006 0.00000 0.00034 0.00034 2.65916 R10 2.61339 0.00028 0.00000 0.00020 0.00020 2.61359 R11 2.05806 0.00001 0.00000 0.00003 0.00003 2.05809 R12 2.61339 0.00028 0.00000 0.00020 0.00020 2.61359 R13 2.04845 0.00003 0.00000 0.00008 0.00008 2.04853 R14 2.05466 0.00002 0.00000 0.00006 0.00006 2.05472 R15 2.04845 0.00003 0.00000 0.00008 0.00008 2.04853 R16 2.05466 0.00002 0.00000 0.00006 0.00006 2.05472 A1 2.01027 -0.00001 0.00000 -0.00028 -0.00028 2.00998 A2 2.09453 -0.00003 0.00000 -0.00040 -0.00040 2.09413 A3 1.58370 0.00008 0.00000 0.00085 0.00085 1.58455 A4 2.09540 -0.00002 0.00000 -0.00011 -0.00011 2.09528 A5 1.59223 0.00008 0.00000 0.00121 0.00121 1.59344 A6 1.90466 -0.00005 0.00000 -0.00017 -0.00017 1.90449 A7 2.09540 -0.00002 0.00000 -0.00011 -0.00011 2.09528 A8 2.09453 -0.00003 0.00000 -0.00040 -0.00040 2.09413 A9 1.90466 -0.00005 0.00000 -0.00017 -0.00017 1.90449 A10 2.01027 -0.00001 0.00000 -0.00028 -0.00028 2.00998 A11 1.59223 0.00008 0.00000 0.00121 0.00121 1.59344 A12 1.58370 0.00008 0.00000 0.00085 0.00085 1.58455 A13 2.05802 0.00003 0.00000 -0.00015 -0.00015 2.05786 A14 2.07113 0.00004 0.00000 -0.00001 -0.00001 2.07112 A15 2.12972 -0.00007 0.00000 0.00023 0.00023 2.12994 A16 2.05802 0.00003 0.00000 -0.00015 -0.00015 2.05786 A17 2.12972 -0.00007 0.00000 0.00023 0.00023 2.12994 A18 2.07113 0.00004 0.00000 -0.00001 -0.00001 2.07112 A19 1.78234 0.00024 0.00000 0.00264 0.00263 1.78497 A20 1.48013 -0.00011 0.00000 -0.00252 -0.00252 1.47761 A21 1.82168 0.00001 0.00000 0.00179 0.00179 1.82347 A22 2.10657 -0.00002 0.00000 -0.00056 -0.00056 2.10601 A23 2.09455 -0.00003 0.00000 0.00027 0.00026 2.09481 A24 1.99883 -0.00001 0.00000 -0.00073 -0.00073 1.99811 A25 1.78234 0.00024 0.00000 0.00264 0.00263 1.78497 A26 1.48013 -0.00011 0.00000 -0.00252 -0.00252 1.47761 A27 1.82168 0.00001 0.00000 0.00179 0.00179 1.82347 A28 2.10657 -0.00002 0.00000 -0.00056 -0.00056 2.10601 A29 2.09455 -0.00003 0.00000 0.00027 0.00026 2.09481 A30 1.99883 -0.00001 0.00000 -0.00073 -0.00073 1.99811 D1 2.69486 -0.00012 0.00000 -0.00211 -0.00211 2.69275 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.78860 -0.00006 0.00000 -0.00076 -0.00076 -1.78936 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.69486 0.00012 0.00000 0.00211 0.00211 -2.69275 D6 1.79972 0.00006 0.00000 0.00135 0.00135 1.80107 D7 -1.79972 -0.00006 0.00000 -0.00135 -0.00135 -1.80107 D8 1.78860 0.00006 0.00000 0.00076 0.00076 1.78936 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.99908 -0.00005 0.00000 -0.00198 -0.00198 2.99710 D11 0.89917 -0.00001 0.00000 -0.00097 -0.00097 0.89820 D12 -1.09076 0.00003 0.00000 0.00036 0.00036 -1.09040 D13 -1.27338 -0.00005 0.00000 -0.00221 -0.00221 -1.27560 D14 2.90989 -0.00001 0.00000 -0.00120 -0.00120 2.90869 D15 0.91996 0.00003 0.00000 0.00013 0.00013 0.92009 D16 0.86512 -0.00004 0.00000 -0.00186 -0.00186 0.86326 D17 -1.23479 0.00000 0.00000 -0.00085 -0.00085 -1.23564 D18 3.05846 0.00004 0.00000 0.00048 0.00048 3.05895 D19 -0.86512 0.00004 0.00000 0.00186 0.00186 -0.86326 D20 1.23479 0.00000 0.00000 0.00085 0.00085 1.23564 D21 -3.05846 -0.00004 0.00000 -0.00048 -0.00048 -3.05895 D22 1.27338 0.00005 0.00000 0.00221 0.00221 1.27560 D23 -2.90989 0.00001 0.00000 0.00120 0.00120 -2.90869 D24 -0.91996 -0.00003 0.00000 -0.00013 -0.00013 -0.92009 D25 -2.99908 0.00005 0.00000 0.00198 0.00198 -2.99710 D26 -0.89917 0.00001 0.00000 0.00097 0.00097 -0.89820 D27 1.09076 -0.00003 0.00000 -0.00036 -0.00036 1.09040 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.90315 -0.00003 0.00000 0.00031 0.00031 2.90346 D30 -2.90315 0.00003 0.00000 -0.00031 -0.00031 -2.90346 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -1.88882 -0.00007 0.00000 -0.00251 -0.00251 -1.89133 D33 2.80377 -0.00007 0.00000 -0.00098 -0.00098 2.80280 D34 0.11241 0.00010 0.00000 0.00181 0.00181 0.11422 D35 1.01261 -0.00010 0.00000 -0.00222 -0.00222 1.01039 D36 -0.57799 -0.00010 0.00000 -0.00068 -0.00068 -0.57867 D37 3.01384 0.00007 0.00000 0.00211 0.00211 3.01594 D38 -1.01261 0.00010 0.00000 0.00222 0.00222 -1.01039 D39 0.57799 0.00010 0.00000 0.00068 0.00068 0.57867 D40 -3.01384 -0.00007 0.00000 -0.00211 -0.00211 -3.01594 D41 1.88882 0.00007 0.00000 0.00251 0.00251 1.89133 D42 -2.80377 0.00007 0.00000 0.00098 0.00098 -2.80280 D43 -0.11241 -0.00010 0.00000 -0.00181 -0.00181 -0.11422 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009490 0.001800 NO RMS Displacement 0.002561 0.001200 NO Predicted change in Energy=-3.200354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563522 -0.692995 -0.265776 2 1 0 2.083094 -1.235883 0.518654 3 1 0 1.436125 -1.235922 -1.195537 4 6 0 1.563522 0.692995 -0.265776 5 1 0 1.436125 1.235922 -1.195537 6 1 0 2.083094 1.235883 0.518654 7 6 0 -1.336749 0.703584 -0.252800 8 1 0 -1.904999 1.213320 -1.029580 9 6 0 -1.336749 -0.703584 -0.252800 10 1 0 -1.904999 -1.213320 -1.029580 11 6 0 -0.440845 -1.437244 0.503461 12 1 0 -0.095215 -1.068780 1.462579 13 6 0 -0.440845 1.437244 0.503461 14 1 0 -0.095215 1.068780 1.462579 15 1 0 -0.390925 2.517590 0.391212 16 1 0 -0.390925 -2.517590 0.391212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086285 0.000000 3 H 1.084185 1.832218 0.000000 4 C 1.385989 2.146125 2.145089 0.000000 5 H 2.145089 3.076823 2.471844 1.084185 0.000000 6 H 2.146125 2.471766 3.076823 1.086285 1.832218 7 C 3.219033 4.006495 3.512729 2.900319 2.976737 8 H 4.030890 4.929555 4.146015 3.589537 3.345319 9 C 2.900319 3.545957 2.976737 3.219033 3.512729 10 H 3.589537 4.278134 3.345319 4.030890 4.146015 11 C 2.272250 2.532004 2.539713 3.024422 3.681770 12 H 2.424837 2.379905 3.072218 2.973629 3.836956 13 C 3.024422 3.676426 3.681770 2.272250 2.539713 14 H 2.973629 3.308700 3.836956 2.424837 3.072218 15 H 3.815672 4.497285 4.465953 2.753297 2.738349 16 H 2.753297 2.789227 2.738349 3.815672 4.465953 6 7 8 9 10 6 H 0.000000 7 C 3.545957 0.000000 8 H 4.278134 1.089094 0.000000 9 C 4.006495 1.407169 2.144952 0.000000 10 H 4.929555 2.144952 2.426640 1.089094 0.000000 11 C 3.676426 2.440844 3.394031 1.383051 2.131690 12 H 3.308700 2.761377 3.833295 2.148790 3.083353 13 C 2.532004 1.383051 2.131690 2.440844 3.394031 14 H 2.379905 2.148790 3.083353 2.761377 3.833295 15 H 2.789227 2.144750 2.451977 3.418377 4.269750 16 H 4.497285 3.418377 4.269750 2.144750 2.451977 11 12 13 14 15 11 C 0.000000 12 H 1.084035 0.000000 13 C 2.874488 2.705461 0.000000 14 H 2.705461 2.137559 1.084035 0.000000 15 H 3.956742 3.754640 1.087309 1.826013 0.000000 16 H 1.087309 1.826013 3.956742 3.754640 5.035181 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 0.261210 1.571504 0.692995 2 1 0 -0.525537 2.087561 1.235883 3 1 0 1.191532 1.448268 1.235922 4 6 0 0.261210 1.571504 -0.692995 5 1 0 1.191532 1.448268 -1.235922 6 1 0 -0.525537 2.087561 -1.235883 7 6 0 0.261210 -1.328795 -0.703584 8 1 0 1.040525 -1.893565 -1.213320 9 6 0 0.261210 -1.328795 0.703584 10 1 0 1.040525 -1.893565 1.213320 11 6 0 -0.499052 -0.436285 1.437244 12 1 0 -1.459706 -0.094949 1.068780 13 6 0 -0.499052 -0.436285 -1.437244 14 1 0 -1.459706 -0.094949 -1.068780 15 1 0 -0.387027 -0.385862 -2.517590 16 1 0 -0.387027 -0.385862 2.517590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404358 3.4577676 2.2552099 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9772797967 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= 110 RedAO= T EigKep= 1.62D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\UCL\Physical\DA\TSbernyDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543897431 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=27978220. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.15D+02 7.26D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.07D+01 1.17D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.64D-01 8.70D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.27D-03 8.13D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.95D-06 2.42D-04. 26 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.22D-09 9.22D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.68D-12 3.48D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 5.29D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 69.12 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. Calling FoFJK, ICntrl= 100127 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 0.000000779 -0.000000030 -0.000000668 2 1 0.000000468 -0.000000060 -0.000001264 3 1 -0.000000327 0.000000028 -0.000000756 4 6 0.000000779 0.000000030 -0.000000668 5 1 -0.000000327 -0.000000028 -0.000000756 6 1 0.000000468 0.000000060 -0.000001264 7 6 -0.000001725 -0.000000634 0.000001386 8 1 -0.000000588 0.000000064 0.000001268 9 6 -0.000001725 0.000000634 0.000001386 10 1 -0.000000588 -0.000000064 0.000001268 11 6 0.000000132 -0.000000604 -0.000000935 12 1 0.000001016 -0.000000040 0.000000012 13 6 0.000000132 0.000000604 -0.000000935 14 1 0.000001016 0.000000040 0.000000012 15 1 0.000000246 0.000000143 0.000000957 16 1 0.000000246 -0.000000143 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001725 RMS 0.000000766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001607 RMS 0.000000455 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03354 0.00163 0.00709 0.01127 0.01505 Eigenvalues --- 0.01735 0.01974 0.02216 0.02531 0.02573 Eigenvalues --- 0.02961 0.02973 0.03369 0.04374 0.04878 Eigenvalues --- 0.04983 0.05176 0.05481 0.05591 0.05768 Eigenvalues --- 0.06087 0.06485 0.07459 0.09195 0.12124 Eigenvalues --- 0.12630 0.14232 0.16776 0.35304 0.35392 Eigenvalues --- 0.35947 0.35977 0.36007 0.36031 0.36202 Eigenvalues --- 0.36652 0.36690 0.36736 0.37577 0.46104 Eigenvalues --- 0.46315 0.50327 Eigenvectors required to have negative eigenvalues: R4 R7 D5 D1 D39 1 -0.58133 -0.58133 0.18794 -0.18794 0.17725 D36 D42 D33 A20 A26 1 -0.17725 0.15020 -0.15020 0.11850 0.11850 RFO step: Lambda0=3.462036213D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.80D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R2 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R3 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R4 4.29393 0.00000 0.00000 -0.00001 -0.00001 4.29392 R5 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 4.29393 0.00000 0.00000 -0.00001 -0.00001 4.29392 R8 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R9 2.65916 0.00000 0.00000 0.00000 0.00000 2.65916 R10 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R11 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R13 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R14 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R15 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R16 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 A1 2.00998 0.00000 0.00000 0.00000 0.00000 2.00998 A2 2.09413 0.00000 0.00000 0.00000 0.00000 2.09412 A3 1.58455 0.00000 0.00000 0.00000 0.00000 1.58456 A4 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A5 1.59344 0.00000 0.00000 0.00001 0.00001 1.59345 A6 1.90449 0.00000 0.00000 0.00000 0.00000 1.90449 A7 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A8 2.09413 0.00000 0.00000 0.00000 0.00000 2.09412 A9 1.90449 0.00000 0.00000 0.00000 0.00000 1.90449 A10 2.00998 0.00000 0.00000 0.00000 0.00000 2.00998 A11 1.59344 0.00000 0.00000 0.00001 0.00001 1.59345 A12 1.58455 0.00000 0.00000 0.00000 0.00000 1.58456 A13 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 A14 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A15 2.12994 0.00000 0.00000 0.00000 0.00000 2.12994 A16 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 A17 2.12994 0.00000 0.00000 0.00000 0.00000 2.12994 A18 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A19 1.78497 0.00000 0.00000 0.00002 0.00002 1.78500 A20 1.47761 0.00000 0.00000 -0.00001 -0.00001 1.47760 A21 1.82347 0.00000 0.00000 0.00001 0.00001 1.82348 A22 2.10601 0.00000 0.00000 -0.00001 -0.00001 2.10600 A23 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A24 1.99811 0.00000 0.00000 -0.00001 -0.00001 1.99810 A25 1.78497 0.00000 0.00000 0.00002 0.00002 1.78500 A26 1.47761 0.00000 0.00000 -0.00001 -0.00001 1.47760 A27 1.82347 0.00000 0.00000 0.00001 0.00001 1.82348 A28 2.10601 0.00000 0.00000 -0.00001 -0.00001 2.10600 A29 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A30 1.99811 0.00000 0.00000 -0.00001 -0.00001 1.99810 D1 2.69275 0.00000 0.00000 -0.00002 -0.00002 2.69274 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.78936 0.00000 0.00000 0.00000 0.00000 -1.78936 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.69275 0.00000 0.00000 0.00002 0.00002 -2.69274 D6 1.80107 0.00000 0.00000 0.00001 0.00001 1.80108 D7 -1.80107 0.00000 0.00000 -0.00001 -0.00001 -1.80108 D8 1.78936 0.00000 0.00000 0.00000 0.00000 1.78936 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.99710 0.00000 0.00000 -0.00001 -0.00001 2.99708 D11 0.89820 0.00000 0.00000 -0.00001 -0.00001 0.89819 D12 -1.09040 0.00000 0.00000 0.00000 0.00000 -1.09040 D13 -1.27560 0.00000 0.00000 -0.00002 -0.00002 -1.27561 D14 2.90869 0.00000 0.00000 -0.00001 -0.00001 2.90868 D15 0.92009 0.00000 0.00000 0.00000 0.00000 0.92010 D16 0.86326 0.00000 0.00000 -0.00001 -0.00001 0.86324 D17 -1.23564 0.00000 0.00000 0.00000 0.00000 -1.23565 D18 3.05895 0.00000 0.00000 0.00000 0.00000 3.05895 D19 -0.86326 0.00000 0.00000 0.00001 0.00001 -0.86324 D20 1.23564 0.00000 0.00000 0.00000 0.00000 1.23565 D21 -3.05895 0.00000 0.00000 0.00000 0.00000 -3.05895 D22 1.27560 0.00000 0.00000 0.00002 0.00002 1.27561 D23 -2.90869 0.00000 0.00000 0.00001 0.00001 -2.90868 D24 -0.92009 0.00000 0.00000 0.00000 0.00000 -0.92010 D25 -2.99710 0.00000 0.00000 0.00001 0.00001 -2.99708 D26 -0.89820 0.00000 0.00000 0.00001 0.00001 -0.89819 D27 1.09040 0.00000 0.00000 0.00000 0.00000 1.09040 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.90346 0.00000 0.00000 0.00000 0.00000 2.90346 D30 -2.90346 0.00000 0.00000 0.00000 0.00000 -2.90346 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -1.89133 0.00000 0.00000 -0.00002 -0.00002 -1.89135 D33 2.80280 0.00000 0.00000 -0.00001 -0.00001 2.80278 D34 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D35 1.01039 0.00000 0.00000 -0.00002 -0.00002 1.01037 D36 -0.57867 0.00000 0.00000 -0.00002 -0.00002 -0.57868 D37 3.01594 0.00000 0.00000 0.00001 0.00001 3.01595 D38 -1.01039 0.00000 0.00000 0.00002 0.00002 -1.01037 D39 0.57867 0.00000 0.00000 0.00002 0.00002 0.57868 D40 -3.01594 0.00000 0.00000 -0.00001 -0.00001 -3.01595 D41 1.89133 0.00000 0.00000 0.00002 0.00002 1.89135 D42 -2.80280 0.00000 0.00000 0.00001 0.00001 -2.80278 D43 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.100533D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.386 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2723 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0842 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2723 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4072 -DE/DX = 0.0 ! ! R10 R(7,13) 1.3831 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3831 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0873 -DE/DX = 0.0 ! ! R15 R(13,14) 1.084 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1636 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9845 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.7882 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.051 -DE/DX = 0.0 ! ! A5 A(3,1,11) 91.2975 -DE/DX = 0.0 ! ! A6 A(4,1,11) 109.1194 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.051 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9845 -DE/DX = 0.0 ! ! A9 A(1,4,13) 109.1194 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.1636 -DE/DX = 0.0 ! ! A11 A(5,4,13) 91.2975 -DE/DX = 0.0 ! ! A12 A(6,4,13) 90.7882 -DE/DX = 0.0 ! ! A13 A(8,7,9) 117.9069 -DE/DX = 0.0 ! ! A14 A(8,7,13) 118.6665 -DE/DX = 0.0 ! ! A15 A(9,7,13) 122.0368 -DE/DX = 0.0 ! ! A16 A(7,9,10) 117.9069 -DE/DX = 0.0 ! ! A17 A(7,9,11) 122.0368 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.6665 -DE/DX = 0.0 ! ! A19 A(1,11,9) 102.2715 -DE/DX = 0.0 ! ! A20 A(1,11,12) 84.6607 -DE/DX = 0.0 ! ! A21 A(1,11,16) 104.4771 -DE/DX = 0.0 ! ! A22 A(9,11,12) 120.6654 -DE/DX = 0.0 ! ! A23 A(9,11,16) 120.0237 -DE/DX = 0.0 ! ! A24 A(12,11,16) 114.4831 -DE/DX = 0.0 ! ! A25 A(4,13,7) 102.2715 -DE/DX = 0.0 ! ! A26 A(4,13,14) 84.6607 -DE/DX = 0.0 ! ! A27 A(4,13,15) 104.4771 -DE/DX = 0.0 ! ! A28 A(7,13,14) 120.6654 -DE/DX = 0.0 ! ! A29 A(7,13,15) 120.0237 -DE/DX = 0.0 ! ! A30 A(14,13,15) 114.4831 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.2835 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -102.5229 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.2835 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 103.1937 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -103.1937 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 102.5229 -DE/DX = 0.0 ! ! D9 D(11,1,4,13) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 171.721 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) 51.4629 -DE/DX = 0.0 ! ! D12 D(2,1,11,16) -62.4753 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -73.0862 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) 166.6557 -DE/DX = 0.0 ! ! D15 D(3,1,11,16) 52.7175 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) 49.461 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) -70.7971 -DE/DX = 0.0 ! ! D18 D(4,1,11,16) 175.2647 -DE/DX = 0.0 ! ! D19 D(1,4,13,7) -49.461 -DE/DX = 0.0 ! ! D20 D(1,4,13,14) 70.7971 -DE/DX = 0.0 ! ! D21 D(1,4,13,15) -175.2647 -DE/DX = 0.0 ! ! D22 D(5,4,13,7) 73.0862 -DE/DX = 0.0 ! ! D23 D(5,4,13,14) -166.6557 -DE/DX = 0.0 ! ! D24 D(5,4,13,15) -52.7175 -DE/DX = 0.0 ! ! D25 D(6,4,13,7) -171.721 -DE/DX = 0.0 ! ! D26 D(6,4,13,14) -51.4629 -DE/DX = 0.0 ! ! D27 D(6,4,13,15) 62.4753 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 166.356 -DE/DX = 0.0 ! ! D30 D(13,7,9,10) -166.356 -DE/DX = 0.0 ! ! D31 D(13,7,9,11) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,13,4) -108.3652 -DE/DX = 0.0 ! ! D33 D(8,7,13,14) 160.5884 -DE/DX = 0.0 ! ! D34 D(8,7,13,15) 6.5445 -DE/DX = 0.0 ! ! D35 D(9,7,13,4) 57.8912 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -33.1552 -DE/DX = 0.0 ! ! D37 D(9,7,13,15) 172.8009 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) -57.8912 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) 33.1552 -DE/DX = 0.0 ! ! D40 D(7,9,11,16) -172.8009 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) 108.3652 -DE/DX = 0.0 ! ! D42 D(10,9,11,12) -160.5884 -DE/DX = 0.0 ! ! D43 D(10,9,11,16) -6.5445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563522 -0.692995 -0.265776 2 1 0 2.083094 -1.235883 0.518654 3 1 0 1.436125 -1.235922 -1.195537 4 6 0 1.563522 0.692995 -0.265776 5 1 0 1.436125 1.235922 -1.195537 6 1 0 2.083094 1.235883 0.518654 7 6 0 -1.336749 0.703584 -0.252800 8 1 0 -1.904999 1.213320 -1.029580 9 6 0 -1.336749 -0.703584 -0.252800 10 1 0 -1.904999 -1.213320 -1.029580 11 6 0 -0.440845 -1.437244 0.503461 12 1 0 -0.095215 -1.068780 1.462579 13 6 0 -0.440845 1.437244 0.503461 14 1 0 -0.095215 1.068780 1.462579 15 1 0 -0.390925 2.517590 0.391212 16 1 0 -0.390925 -2.517590 0.391212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086285 0.000000 3 H 1.084185 1.832218 0.000000 4 C 1.385989 2.146125 2.145089 0.000000 5 H 2.145089 3.076823 2.471844 1.084185 0.000000 6 H 2.146125 2.471766 3.076823 1.086285 1.832218 7 C 3.219033 4.006495 3.512729 2.900319 2.976737 8 H 4.030890 4.929555 4.146015 3.589537 3.345319 9 C 2.900319 3.545957 2.976737 3.219033 3.512729 10 H 3.589537 4.278134 3.345319 4.030890 4.146015 11 C 2.272250 2.532004 2.539713 3.024422 3.681770 12 H 2.424837 2.379905 3.072218 2.973629 3.836956 13 C 3.024422 3.676426 3.681770 2.272250 2.539713 14 H 2.973629 3.308700 3.836956 2.424837 3.072218 15 H 3.815672 4.497285 4.465953 2.753297 2.738349 16 H 2.753297 2.789227 2.738349 3.815672 4.465953 6 7 8 9 10 6 H 0.000000 7 C 3.545957 0.000000 8 H 4.278134 1.089094 0.000000 9 C 4.006495 1.407169 2.144952 0.000000 10 H 4.929555 2.144952 2.426640 1.089094 0.000000 11 C 3.676426 2.440844 3.394031 1.383051 2.131690 12 H 3.308700 2.761377 3.833295 2.148790 3.083353 13 C 2.532004 1.383051 2.131690 2.440844 3.394031 14 H 2.379905 2.148790 3.083353 2.761377 3.833295 15 H 2.789227 2.144750 2.451977 3.418377 4.269750 16 H 4.497285 3.418377 4.269750 2.144750 2.451977 11 12 13 14 15 11 C 0.000000 12 H 1.084035 0.000000 13 C 2.874488 2.705461 0.000000 14 H 2.705461 2.137559 1.084035 0.000000 15 H 3.956742 3.754640 1.087309 1.826013 0.000000 16 H 1.087309 1.826013 3.956742 3.754640 5.035181 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 0.261210 1.571504 0.692995 2 1 0 -0.525537 2.087561 1.235883 3 1 0 1.191532 1.448268 1.235922 4 6 0 0.261210 1.571504 -0.692995 5 1 0 1.191532 1.448268 -1.235922 6 1 0 -0.525537 2.087561 -1.235883 7 6 0 0.261210 -1.328795 -0.703584 8 1 0 1.040525 -1.893565 -1.213320 9 6 0 0.261210 -1.328795 0.703584 10 1 0 1.040525 -1.893565 1.213320 11 6 0 -0.499052 -0.436285 1.437244 12 1 0 -1.459706 -0.094949 1.068780 13 6 0 -0.499052 -0.436285 -1.437244 14 1 0 -1.459706 -0.094949 -1.068780 15 1 0 -0.387027 -0.385862 -2.517590 16 1 0 -0.387027 -0.385862 2.517590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404358 3.4577676 2.2552099 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48497 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36127 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01957 0.09611 0.10979 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14672 0.15217 0.17257 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23970 0.24999 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46598 0.50501 0.52396 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58424 0.61579 0.62708 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67238 0.67546 0.73024 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85459 0.86437 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89382 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00748 1.05958 1.07020 Alpha virt. eigenvalues -- 1.11167 1.16090 1.23215 1.28855 1.38667 Alpha virt. eigenvalues -- 1.39801 1.49550 1.52970 1.60929 1.61223 Alpha virt. eigenvalues -- 1.73964 1.76512 1.82977 1.92158 1.93226 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03556 2.05344 Alpha virt. eigenvalues -- 2.09033 2.13044 2.19532 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43192 2.52857 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67134 2.70069 2.87020 Alpha virt. eigenvalues -- 3.05009 4.12013 4.22893 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022972 0.376824 0.382182 0.570305 -0.034305 -0.038180 2 H 0.376824 0.570625 -0.042360 -0.038180 0.004827 -0.008119 3 H 0.382182 -0.042360 0.553314 -0.034305 -0.007938 0.004827 4 C 0.570305 -0.038180 -0.034305 5.022972 0.382182 0.376824 5 H -0.034305 0.004827 -0.007938 0.382182 0.553314 -0.042360 6 H -0.038180 -0.008119 0.004827 0.376824 -0.042360 0.570625 7 C -0.022209 0.000523 0.000449 -0.013603 -0.002515 0.000310 8 H -0.000100 0.000006 -0.000006 0.000601 0.000399 -0.000044 9 C -0.013603 0.000310 -0.002515 -0.022209 0.000449 0.000523 10 H 0.000601 -0.000044 0.000399 -0.000100 -0.000006 0.000006 11 C 0.090602 -0.008622 -0.007007 -0.014184 0.000601 0.000867 12 H -0.013428 -0.002764 0.000917 -0.006331 -0.000001 0.000433 13 C -0.014184 0.000867 0.000601 0.090602 -0.007007 -0.008622 14 H -0.006331 0.000433 -0.000001 -0.013428 0.000917 -0.002764 15 H 0.000938 -0.000025 -0.000024 -0.004594 -0.000780 0.000387 16 H -0.004594 0.000387 -0.000780 0.000938 -0.000024 -0.000025 7 8 9 10 11 12 1 C -0.022209 -0.000100 -0.013603 0.000601 0.090602 -0.013428 2 H 0.000523 0.000006 0.000310 -0.000044 -0.008622 -0.002764 3 H 0.000449 -0.000006 -0.002515 0.000399 -0.007007 0.000917 4 C -0.013603 0.000601 -0.022209 -0.000100 -0.014184 -0.006331 5 H -0.002515 0.000399 0.000449 -0.000006 0.000601 -0.000001 6 H 0.000310 -0.000044 0.000523 0.000006 0.000867 0.000433 7 C 4.789063 0.369500 0.546416 -0.045298 -0.043051 -0.013385 8 H 0.369500 0.617457 -0.045298 -0.008008 0.006654 -0.000012 9 C 0.546416 -0.045298 4.789063 0.369500 0.564540 -0.029608 10 H -0.045298 -0.008008 0.369500 0.617457 -0.059615 0.005451 11 C -0.043051 0.006654 0.564540 -0.059615 5.097612 0.370666 12 H -0.013385 -0.000012 -0.029608 0.005451 0.370666 0.564536 13 C 0.564540 -0.059615 -0.043051 0.006654 -0.030613 0.005833 14 H -0.029608 0.005451 -0.013385 -0.000012 0.005833 0.005131 15 H -0.026900 -0.007314 0.005468 -0.000159 0.000390 -0.000092 16 H 0.005468 -0.000159 -0.026900 -0.007314 0.362271 -0.043177 13 14 15 16 1 C -0.014184 -0.006331 0.000938 -0.004594 2 H 0.000867 0.000433 -0.000025 0.000387 3 H 0.000601 -0.000001 -0.000024 -0.000780 4 C 0.090602 -0.013428 -0.004594 0.000938 5 H -0.007007 0.000917 -0.000780 -0.000024 6 H -0.008622 -0.002764 0.000387 -0.000025 7 C 0.564540 -0.029608 -0.026900 0.005468 8 H -0.059615 0.005451 -0.007314 -0.000159 9 C -0.043051 -0.013385 0.005468 -0.026900 10 H 0.006654 -0.000012 -0.000159 -0.007314 11 C -0.030613 0.005833 0.000390 0.362271 12 H 0.005833 0.005131 -0.000092 -0.043177 13 C 5.097612 0.370666 0.362271 0.000390 14 H 0.370666 0.564536 -0.043177 -0.000092 15 H 0.362271 -0.043177 0.573360 -0.000007 16 H 0.000390 -0.000092 -0.000007 0.573360 Mulliken charges: 1 1 C -0.297491 2 H 0.145313 3 H 0.152248 4 C -0.297491 5 H 0.152248 6 H 0.145313 7 C -0.079700 8 H 0.120487 9 C -0.079700 10 H 0.120487 11 C -0.336944 12 H 0.155831 13 C -0.336944 14 H 0.155831 15 H 0.140256 16 H 0.140256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000070 4 C 0.000070 7 C 0.040787 9 C 0.040787 11 C -0.040856 13 C -0.040856 APT charges: 1 1 C -0.008345 2 H 0.004337 3 H -0.005110 4 C -0.008345 5 H -0.005110 6 H 0.004337 7 C -0.060596 8 H 0.005071 9 C -0.060596 10 H 0.005071 11 C 0.067057 12 H -0.004462 13 C 0.067057 14 H -0.004462 15 H 0.002048 16 H 0.002048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009118 4 C -0.009118 7 C -0.055525 9 C -0.055525 11 C 0.064643 13 C 0.064643 Electronic spatial extent (au): = 615.2070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0021 Y= 0.3944 Z= 0.0000 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8127 YY= -40.5242 ZZ= -35.6284 XY= -2.6724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8424 YY= -2.8691 ZZ= 2.0267 XY= -2.6724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0923 YYY= -0.7585 ZZZ= 0.0000 XYY= 1.8109 XXY= 1.2694 XXZ= 0.0000 XZZ= 1.1881 YZZ= 1.0910 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.9511 YYYY= -427.6112 ZZZZ= -313.6136 XXXY= -5.8864 XXXZ= 0.0000 YYYX= -20.6724 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.4447 XXZZ= -72.1644 YYZZ= -122.0966 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.2238 N-N= 2.239772797967D+02 E-N=-9.900788734192D+02 KE= 2.321594532603D+02 Symmetry A' KE= 1.194687157042D+02 Symmetry A" KE= 1.126907375561D+02 Exact polarizability: 50.247 -6.230 76.364 0.000 0.000 80.749 Approx polarizability: 73.714 -11.146 131.108 0.000 0.000 137.843 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -525.2611 -4.4309 -0.0011 -0.0009 -0.0008 13.2027 Low frequencies --- 18.0998 135.3670 203.3920 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8843097 2.8927236 3.0947612 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 -- -525.2610 135.3038 203.3794 Red. masses -- 8.2341 2.1720 3.9321 Frc consts -- 1.3385 0.0234 0.0958 IR Inten -- 5.7950 0.7331 0.9814 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.38 -0.10 0.16 -0.09 0.05 -0.13 -0.06 0.16 2 1 -0.06 -0.09 0.05 0.35 -0.07 0.29 -0.21 -0.03 0.02 3 1 -0.03 -0.13 0.04 0.29 -0.21 -0.20 -0.18 0.09 0.29 4 6 0.13 0.38 0.10 -0.16 0.09 0.05 0.13 0.06 0.16 5 1 -0.03 -0.13 -0.04 -0.29 0.21 -0.20 0.18 -0.09 0.29 6 1 -0.06 -0.09 -0.05 -0.35 0.07 0.29 0.21 0.03 0.02 7 6 -0.02 -0.01 -0.07 0.04 -0.03 0.02 -0.06 -0.09 -0.05 8 1 0.10 0.09 0.01 0.08 -0.03 0.09 -0.13 -0.20 -0.04 9 6 -0.02 -0.01 0.07 -0.04 0.03 0.02 0.06 0.09 -0.05 10 1 0.10 0.09 -0.01 -0.08 0.03 0.09 0.13 0.20 -0.04 11 6 -0.11 -0.36 0.12 -0.05 0.09 -0.06 0.11 0.21 -0.12 12 1 0.14 0.17 -0.03 -0.02 0.10 -0.13 0.01 0.00 -0.06 13 6 -0.11 -0.36 -0.12 0.05 -0.09 -0.06 -0.11 -0.21 -0.12 14 1 0.14 0.17 0.03 0.02 -0.10 -0.13 -0.01 0.00 -0.06 15 1 -0.07 -0.24 -0.10 0.13 -0.11 -0.06 -0.16 -0.30 -0.13 16 1 -0.07 -0.24 0.10 -0.13 0.11 -0.06 0.16 0.30 -0.13 4 5 6 A' A' A" Frequencies -- 284.7012 377.0562 404.5988 Red. masses -- 2.7244 2.5728 2.8904 Frc consts -- 0.1301 0.2155 0.2788 IR Inten -- 0.3340 0.1098 2.3266 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.00 -0.01 -0.08 0.00 0.08 0.24 0.10 2 1 0.14 0.00 0.00 0.01 -0.04 -0.01 0.07 0.31 0.04 3 1 0.04 -0.27 0.01 -0.01 -0.11 -0.01 0.10 0.35 0.08 4 6 0.07 -0.10 0.00 -0.01 -0.08 0.00 -0.08 -0.24 0.10 5 1 0.04 -0.27 -0.01 -0.01 -0.11 0.01 -0.10 -0.35 0.08 6 1 0.14 0.00 0.00 0.01 -0.04 0.01 -0.07 -0.31 0.04 7 6 0.09 0.15 0.00 -0.05 0.10 0.00 0.05 0.02 -0.06 8 1 0.23 0.36 -0.03 0.07 0.15 0.12 0.17 0.14 -0.02 9 6 0.09 0.15 0.00 -0.05 0.10 0.00 -0.05 -0.02 -0.06 10 1 0.23 0.36 0.03 0.07 0.15 -0.12 -0.17 -0.14 -0.02 11 6 -0.16 -0.04 -0.04 0.03 -0.02 0.22 0.03 0.04 -0.04 12 1 -0.16 -0.14 -0.14 -0.06 0.01 0.47 0.14 0.29 -0.09 13 6 -0.16 -0.04 0.04 0.03 -0.02 -0.22 -0.03 -0.04 -0.04 14 1 -0.16 -0.14 0.14 -0.06 0.01 -0.47 -0.14 -0.29 -0.09 15 1 -0.28 -0.03 0.03 0.33 -0.06 -0.20 0.08 0.12 -0.02 16 1 -0.28 -0.03 -0.03 0.33 -0.06 0.20 -0.08 -0.12 -0.02 7 8 9 A" A" A' Frequencies -- 490.3776 591.2621 625.0290 Red. masses -- 2.5101 2.0026 1.0932 Frc consts -- 0.3556 0.4125 0.2516 IR Inten -- 0.6205 0.0139 1.6096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.03 0.00 0.00 0.00 0.05 -0.03 0.00 2 1 -0.07 -0.08 -0.06 -0.02 -0.02 -0.01 -0.25 -0.44 -0.06 3 1 -0.06 -0.03 0.00 0.00 0.03 0.00 0.08 0.47 0.06 4 6 0.05 0.09 -0.03 0.00 0.00 0.00 0.05 -0.03 0.00 5 1 0.06 0.03 0.00 0.00 -0.03 0.00 0.08 0.47 -0.06 6 1 0.07 0.08 -0.06 0.02 0.02 -0.01 -0.25 -0.44 0.06 7 6 0.15 0.14 0.00 -0.11 0.11 0.11 -0.01 0.02 0.00 8 1 0.35 0.39 0.04 -0.09 0.21 0.02 0.00 0.04 0.01 9 6 -0.15 -0.14 0.00 0.11 -0.11 0.11 -0.01 0.02 0.00 10 1 -0.35 -0.39 0.04 0.09 -0.21 0.02 0.00 0.04 -0.01 11 6 0.09 0.08 0.02 0.06 -0.03 -0.07 -0.02 0.00 0.00 12 1 0.15 0.31 0.09 0.21 -0.08 -0.48 0.00 0.02 -0.02 13 6 -0.09 -0.08 0.02 -0.06 0.03 -0.07 -0.02 0.00 0.00 14 1 -0.15 -0.31 0.09 -0.21 0.08 -0.48 0.00 0.02 0.02 15 1 -0.09 0.06 0.03 0.33 -0.13 -0.04 -0.06 -0.02 -0.01 16 1 0.09 -0.06 0.03 -0.33 0.13 -0.04 -0.06 -0.02 0.01 10 11 12 A' A" A' Frequencies -- 697.0822 782.4366 815.2663 Red. masses -- 1.2072 1.5041 1.1180 Frc consts -- 0.3456 0.5425 0.4378 IR Inten -- 24.1754 0.5190 0.1695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.01 -0.04 -0.01 0.02 0.02 0.04 2 1 0.00 0.02 -0.01 -0.05 -0.10 -0.01 0.10 0.34 -0.14 3 1 -0.01 -0.02 0.00 -0.03 -0.02 0.01 0.07 0.33 0.05 4 6 -0.02 -0.02 0.00 0.01 0.04 -0.01 0.02 0.02 -0.04 5 1 -0.01 -0.02 0.00 0.03 0.02 0.01 0.07 0.33 -0.05 6 1 0.00 0.02 0.01 0.05 0.10 -0.01 0.10 0.34 0.14 7 6 0.04 0.07 0.00 -0.06 -0.12 -0.03 0.01 -0.02 0.03 8 1 -0.30 -0.37 -0.05 0.14 0.12 0.02 0.00 -0.03 0.02 9 6 0.04 0.07 0.00 0.06 0.12 -0.03 0.01 -0.02 -0.03 10 1 -0.30 -0.37 0.05 -0.14 -0.12 0.02 0.00 -0.03 -0.02 11 6 0.01 0.00 0.04 0.02 0.01 0.04 -0.02 0.00 0.01 12 1 0.14 0.19 -0.11 0.19 0.30 -0.13 -0.20 -0.31 0.15 13 6 0.01 0.00 -0.04 -0.02 -0.01 0.04 -0.02 0.00 -0.01 14 1 0.14 0.19 0.11 -0.19 -0.30 -0.13 -0.20 -0.31 -0.15 15 1 -0.29 -0.32 -0.09 0.32 0.42 0.10 -0.07 -0.27 -0.04 16 1 -0.29 -0.32 0.09 -0.32 -0.42 0.10 -0.07 -0.27 0.04 13 14 15 A' A" A' Frequencies -- 855.4032 910.5264 951.6147 Red. masses -- 1.0297 1.1527 1.3778 Frc consts -- 0.4439 0.5631 0.7351 IR Inten -- 0.2601 13.8735 16.9351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.02 -0.07 0.01 -0.01 -0.02 0.01 2 1 0.18 -0.12 0.43 0.15 0.34 -0.11 0.05 0.14 -0.04 3 1 0.25 0.08 -0.43 0.12 0.35 -0.12 0.03 0.09 -0.04 4 6 -0.02 0.02 -0.01 0.02 0.07 0.01 -0.01 -0.02 -0.01 5 1 0.25 0.08 0.43 -0.12 -0.35 -0.12 0.03 0.09 0.04 6 1 0.18 -0.12 -0.43 -0.15 -0.34 -0.11 0.05 0.14 0.04 7 6 0.00 0.00 0.01 0.01 0.02 0.00 -0.03 -0.05 -0.06 8 1 0.00 0.00 0.01 -0.05 -0.03 -0.03 0.28 0.22 0.10 9 6 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.03 -0.05 0.06 10 1 0.00 0.00 -0.01 0.05 0.03 -0.03 0.28 0.22 -0.10 11 6 0.00 0.00 0.00 0.01 0.03 0.00 0.03 0.02 0.09 12 1 -0.04 -0.07 0.03 -0.12 -0.26 0.05 0.18 0.04 -0.28 13 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.03 0.02 -0.09 14 1 -0.04 -0.07 -0.03 0.12 0.26 0.05 0.18 0.04 0.28 15 1 -0.03 -0.08 -0.01 0.16 0.27 0.04 -0.42 0.09 -0.13 16 1 -0.03 -0.08 0.01 -0.16 -0.27 0.04 -0.42 0.09 0.13 16 17 18 A' A" A" Frequencies -- 971.5073 984.5097 992.9867 Red. masses -- 1.2858 1.3198 1.1317 Frc consts -- 0.7150 0.7537 0.6574 IR Inten -- 0.1837 2.8214 1.8353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.05 -0.02 0.04 -0.05 0.00 2 1 -0.03 -0.05 0.01 -0.18 -0.38 0.07 -0.16 -0.29 -0.06 3 1 -0.05 -0.10 0.04 -0.03 -0.07 0.07 0.13 0.53 0.00 4 6 -0.01 0.00 0.00 -0.04 -0.05 -0.02 -0.04 0.05 0.00 5 1 -0.05 -0.10 -0.04 0.03 0.07 0.07 -0.13 -0.53 0.00 6 1 -0.03 -0.05 -0.01 0.18 0.38 0.07 0.16 0.29 -0.06 7 6 -0.06 0.00 0.05 0.05 0.04 0.01 0.01 0.00 0.00 8 1 0.17 0.30 0.07 -0.19 -0.24 -0.04 -0.07 -0.12 0.00 9 6 -0.06 0.00 -0.05 -0.05 -0.04 0.01 -0.01 0.00 0.00 10 1 0.17 0.30 -0.07 0.19 0.24 -0.04 0.07 0.12 0.00 11 6 0.05 0.01 -0.07 0.04 0.06 -0.01 -0.02 -0.03 0.01 12 1 0.07 0.20 0.06 -0.08 -0.22 0.02 0.08 0.18 -0.05 13 6 0.05 0.01 0.07 -0.04 -0.06 -0.01 0.02 0.03 0.01 14 1 0.07 0.20 -0.06 0.08 0.22 0.02 -0.08 -0.18 -0.05 15 1 -0.02 -0.54 0.03 0.20 0.32 0.04 -0.05 -0.14 -0.01 16 1 -0.02 -0.54 -0.03 -0.20 -0.32 0.04 0.05 0.14 -0.01 19 20 21 A' A" A' Frequencies -- 1010.8814 1016.6556 1110.5352 Red. masses -- 1.1856 1.1254 1.6519 Frc consts -- 0.7138 0.6853 1.2003 IR Inten -- 27.9758 5.4804 1.5066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.03 -0.02 0.00 0.00 -0.01 -0.01 2 1 0.12 0.27 -0.09 0.10 0.22 -0.02 0.03 0.08 -0.04 3 1 0.10 0.30 -0.13 -0.03 -0.13 -0.02 0.02 0.05 -0.04 4 6 -0.02 -0.05 0.00 0.03 0.02 0.00 0.00 -0.01 0.01 5 1 0.10 0.30 0.13 0.03 0.13 -0.02 0.02 0.05 0.04 6 1 0.12 0.27 0.09 -0.10 -0.22 -0.02 0.03 0.08 0.04 7 6 0.01 0.01 0.01 0.04 0.04 -0.01 -0.06 0.08 0.10 8 1 0.01 0.08 -0.07 -0.32 -0.39 -0.08 0.03 -0.16 0.55 9 6 0.01 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.08 -0.10 10 1 0.01 0.08 0.07 0.32 0.39 -0.08 0.03 -0.16 -0.55 11 6 -0.03 -0.06 -0.02 0.00 -0.02 0.02 0.05 -0.07 -0.03 12 1 0.14 0.44 0.01 0.18 0.33 -0.11 0.10 -0.18 -0.25 13 6 -0.03 -0.06 0.02 0.00 0.02 0.02 0.05 -0.07 0.03 14 1 0.14 0.44 -0.01 -0.18 -0.33 -0.11 0.10 -0.18 0.25 15 1 0.19 0.09 0.06 0.08 0.01 0.03 0.02 0.15 0.05 16 1 0.19 0.09 -0.06 -0.08 -0.01 0.03 0.02 0.15 -0.05 22 23 24 A" A" A' Frequencies -- 1114.5637 1255.4287 1260.4791 Red. masses -- 1.5301 1.4104 1.7931 Frc consts -- 1.1199 1.3097 1.6785 IR Inten -- 0.4929 0.0408 0.1172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 0.02 0.16 2 1 0.00 0.01 -0.01 -0.07 0.14 -0.45 0.06 -0.07 0.36 3 1 0.00 0.01 0.00 -0.15 -0.09 0.45 -0.10 0.00 0.37 4 6 0.00 0.00 0.00 -0.12 0.04 0.00 0.00 0.02 -0.16 5 1 0.00 -0.01 0.00 0.15 0.09 0.45 -0.10 0.00 -0.37 6 1 0.00 -0.01 -0.01 0.07 -0.14 -0.45 0.06 -0.07 -0.36 7 6 -0.04 0.02 0.08 -0.02 0.01 0.00 0.04 -0.04 0.04 8 1 0.01 -0.12 0.32 -0.05 0.06 -0.09 0.14 -0.09 0.26 9 6 0.04 -0.02 0.08 0.02 -0.01 0.00 0.04 -0.04 -0.04 10 1 -0.01 0.12 0.32 0.05 -0.06 -0.09 0.14 -0.09 -0.26 11 6 0.00 -0.03 -0.12 -0.02 0.02 0.00 -0.05 0.00 0.02 12 1 -0.03 0.22 0.21 -0.04 0.04 0.07 0.02 0.27 0.08 13 6 0.00 0.03 -0.12 0.02 -0.02 0.00 -0.05 0.00 -0.02 14 1 0.03 -0.22 0.21 0.04 -0.04 0.07 0.02 0.27 -0.08 15 1 -0.31 0.39 -0.13 0.01 0.01 0.00 -0.02 0.07 -0.02 16 1 0.31 -0.39 -0.13 -0.01 -0.01 0.00 -0.02 0.07 0.02 25 26 27 A" A' A" Frequencies -- 1281.5440 1327.0012 1455.2124 Red. masses -- 1.4713 1.5021 1.2171 Frc consts -- 1.4237 1.5584 1.5185 IR Inten -- 0.2740 1.5156 0.8161 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.01 -0.09 0.00 0.00 0.00 2 1 0.00 0.08 -0.12 -0.09 -0.05 -0.20 0.00 -0.01 0.00 3 1 -0.03 -0.02 0.09 0.05 -0.08 -0.21 0.00 -0.01 -0.01 4 6 -0.02 0.01 0.00 0.00 0.01 0.09 0.00 0.00 0.00 5 1 0.03 0.02 0.09 0.05 -0.08 0.21 0.00 0.01 -0.01 6 1 0.00 -0.08 -0.12 -0.09 -0.05 0.20 0.00 0.01 0.00 7 6 0.08 -0.05 -0.02 0.06 -0.05 0.01 -0.05 0.05 -0.06 8 1 0.23 -0.24 0.42 0.21 -0.22 0.41 0.08 -0.12 0.34 9 6 -0.08 0.05 -0.02 0.06 -0.05 -0.01 0.05 -0.05 -0.06 10 1 -0.23 0.24 0.42 0.21 -0.22 -0.41 -0.08 0.12 0.34 11 6 0.08 -0.07 0.00 -0.06 0.06 0.00 0.02 -0.01 0.00 12 1 0.13 -0.25 -0.27 -0.11 0.19 0.23 -0.10 0.10 0.36 13 6 -0.08 0.07 0.00 -0.06 0.06 0.00 -0.02 0.01 0.00 14 1 -0.13 0.25 -0.27 -0.11 0.19 -0.23 0.10 -0.10 0.36 15 1 -0.05 -0.04 -0.01 -0.08 -0.03 -0.02 0.39 -0.21 0.05 16 1 0.05 0.04 -0.01 -0.08 -0.03 0.02 -0.39 0.21 0.05 28 29 30 A" A' A' Frequencies -- 1492.2942 1514.5321 1567.9862 Red. masses -- 1.1082 1.6300 1.4344 Frc consts -- 1.4541 2.2029 2.0778 IR Inten -- 1.1762 6.8610 2.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.01 0.02 0.01 0.01 0.02 0.10 2 1 0.31 0.01 0.38 -0.10 -0.02 -0.11 -0.27 -0.02 -0.27 3 1 -0.23 0.20 0.40 0.06 -0.09 -0.11 0.19 -0.19 -0.27 4 6 0.00 0.01 -0.07 0.01 0.02 -0.01 0.01 0.02 -0.10 5 1 0.23 -0.20 0.40 0.06 -0.09 0.11 0.19 -0.19 0.27 6 1 -0.31 -0.01 0.38 -0.10 -0.02 0.11 -0.27 -0.02 0.27 7 6 0.00 0.00 0.00 0.01 -0.02 0.16 0.01 -0.02 0.05 8 1 0.00 0.00 0.01 -0.13 0.16 -0.22 0.00 0.04 -0.06 9 6 0.00 0.00 0.00 0.01 -0.02 -0.16 0.01 -0.02 -0.05 10 1 0.00 0.00 0.01 -0.13 0.16 0.22 0.00 0.04 0.06 11 6 0.00 0.00 0.00 0.04 -0.03 0.01 -0.04 0.03 0.05 12 1 0.00 -0.01 0.00 -0.05 0.08 0.30 0.08 -0.03 -0.32 13 6 0.00 0.00 0.00 0.04 -0.03 -0.01 -0.04 0.03 -0.05 14 1 0.00 0.01 0.00 -0.05 0.08 -0.30 0.08 -0.03 0.32 15 1 0.00 0.00 0.00 -0.41 0.28 -0.05 0.25 -0.10 -0.02 16 1 0.00 0.00 0.00 -0.41 0.28 0.05 0.25 -0.10 0.02 31 32 33 A' A" A" Frequencies -- 1613.5022 1617.4181 3152.9892 Red. masses -- 2.4823 2.3651 1.0815 Frc consts -- 3.8075 3.6454 6.3346 IR Inten -- 1.3543 0.6247 3.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.23 -0.04 0.21 0.01 0.01 0.00 -0.03 0.02 0.02 3 1 -0.21 0.12 0.22 0.00 0.01 0.00 0.02 0.00 0.01 4 6 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.21 0.12 -0.22 0.00 -0.01 0.00 -0.02 0.00 0.01 6 1 0.23 -0.04 -0.21 -0.01 -0.01 0.00 0.03 -0.02 0.02 7 6 0.04 -0.06 0.16 0.10 -0.11 0.10 0.04 -0.03 -0.03 8 1 -0.05 0.10 -0.15 -0.04 0.09 -0.37 -0.48 0.35 0.31 9 6 0.04 -0.06 -0.16 -0.10 0.11 0.10 -0.04 0.03 -0.03 10 1 -0.05 0.10 0.15 0.04 -0.09 -0.37 0.48 -0.35 0.31 11 6 -0.06 0.06 0.09 0.10 -0.10 -0.10 0.00 0.00 0.01 12 1 0.07 -0.06 -0.36 -0.03 0.06 0.38 0.06 -0.02 0.03 13 6 -0.06 0.06 -0.09 -0.10 0.10 -0.10 0.00 0.00 0.01 14 1 0.07 -0.06 0.36 0.03 -0.06 0.38 -0.06 0.02 0.03 15 1 0.21 -0.08 -0.07 0.33 -0.17 -0.08 0.02 0.01 -0.20 16 1 0.21 -0.08 0.07 -0.33 0.17 -0.08 -0.02 -0.01 -0.20 34 35 36 A" A' A" Frequencies -- 3162.3072 3163.1876 3170.4244 Red. masses -- 1.0535 1.0644 1.0617 Frc consts -- 6.2070 6.2746 6.2877 IR Inten -- 2.9317 23.0180 26.9870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.00 0.00 -0.01 0.00 0.01 0.01 2 1 0.40 -0.25 -0.27 -0.06 0.04 0.04 0.13 -0.08 -0.09 3 1 -0.33 0.05 -0.18 0.05 -0.01 0.03 -0.12 0.02 -0.07 4 6 0.01 -0.02 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 5 1 0.33 -0.05 -0.18 0.05 -0.01 -0.03 0.12 -0.02 -0.07 6 1 -0.40 0.25 -0.27 -0.06 0.04 -0.04 -0.13 0.08 -0.09 7 6 0.01 -0.01 0.00 -0.02 0.02 0.02 -0.01 0.01 0.00 8 1 -0.07 0.05 0.05 0.27 -0.20 -0.18 0.12 -0.09 -0.08 9 6 -0.01 0.01 0.00 -0.02 0.02 -0.02 0.01 -0.01 0.00 10 1 0.07 -0.05 0.05 0.27 -0.20 0.18 -0.12 0.09 -0.08 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.03 -0.03 0.02 0.03 12 1 -0.13 0.05 -0.05 0.29 -0.11 0.13 0.34 -0.13 0.15 13 6 -0.01 0.01 -0.01 -0.02 0.01 -0.03 0.03 -0.02 0.03 14 1 0.13 -0.05 -0.05 0.29 -0.11 -0.13 -0.34 0.13 0.15 15 1 -0.02 -0.01 0.15 -0.06 -0.02 0.48 0.06 0.02 -0.50 16 1 0.02 0.01 0.15 -0.06 -0.02 -0.48 -0.06 -0.02 -0.50 37 38 39 A' A' A" Frequencies -- 3174.5398 3177.5915 3239.1924 Red. masses -- 1.0665 1.0834 1.1144 Frc consts -- 6.3322 6.4450 6.8890 IR Inten -- 10.5697 7.8665 1.1395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.00 0.00 -0.01 -0.06 0.02 -0.01 2 1 0.40 -0.25 -0.26 -0.10 0.06 0.07 0.27 -0.17 -0.19 3 1 -0.36 0.06 -0.20 0.09 -0.01 0.05 0.46 -0.07 0.27 4 6 0.00 0.02 -0.05 0.00 0.00 0.01 0.06 -0.02 -0.01 5 1 -0.36 0.06 0.20 0.09 -0.01 -0.05 -0.46 0.07 0.27 6 1 0.40 -0.25 0.26 -0.10 0.06 -0.07 -0.27 0.17 -0.19 7 6 -0.01 0.01 0.01 -0.03 0.03 0.02 0.00 0.00 0.00 8 1 0.14 -0.10 -0.09 0.39 -0.29 -0.26 0.02 -0.01 -0.01 9 6 -0.01 0.01 -0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 10 1 0.14 -0.10 0.09 0.39 -0.29 0.26 -0.02 0.01 -0.01 11 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.02 0.00 0.02 12 1 -0.04 0.01 -0.01 -0.25 0.10 -0.11 -0.17 0.07 -0.07 13 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 0.00 0.02 14 1 -0.04 0.01 0.01 -0.25 0.10 0.11 0.17 -0.07 -0.07 15 1 0.00 0.00 0.01 0.03 0.01 -0.27 0.02 0.01 -0.16 16 1 0.00 0.00 -0.01 0.03 0.01 0.27 -0.02 -0.01 -0.16 40 41 42 A' A" A' Frequencies -- 3244.5927 3247.1075 3263.5551 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9122 6.9206 7.0080 IR Inten -- 8.2269 15.9044 22.2060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.07 0.02 -0.01 2 1 0.02 -0.02 -0.02 -0.12 0.08 0.08 0.31 -0.20 -0.22 3 1 0.07 -0.01 0.04 -0.17 0.02 -0.10 0.47 -0.07 0.28 4 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.07 0.02 0.01 5 1 0.07 -0.01 -0.04 0.17 -0.02 -0.10 0.47 -0.07 -0.28 6 1 0.02 -0.02 0.02 0.12 -0.08 0.08 0.31 -0.20 0.22 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.04 0.04 0.05 -0.03 -0.03 0.01 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.04 -0.04 -0.05 0.03 -0.03 0.01 0.00 0.00 11 6 0.04 -0.01 0.05 0.04 -0.01 0.05 -0.01 0.00 -0.01 12 1 -0.48 0.18 -0.19 -0.46 0.17 -0.18 0.06 -0.02 0.02 13 6 0.04 -0.01 -0.05 -0.04 0.01 0.05 -0.01 0.00 0.01 14 1 -0.48 0.18 0.19 0.46 -0.17 -0.18 0.06 -0.02 -0.02 15 1 -0.04 -0.02 0.43 0.04 0.02 -0.38 0.00 0.00 -0.04 16 1 -0.04 -0.02 -0.43 -0.04 -0.02 -0.38 0.00 0.00 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 415.79724 521.93826 800.25420 X 0.04305 0.00000 0.99907 Y 0.99907 0.00000 -0.04305 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16595 0.10823 Rotational constants (GHZ): 4.34044 3.45777 2.25521 1 imaginary frequencies ignored. Zero-point vibrational energy 369087.2 (Joules/Mol) 88.21396 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.67 292.62 409.62 542.50 582.13 (Kelvin) 705.54 850.69 899.28 1002.94 1125.75 1172.98 1230.73 1310.04 1369.16 1397.78 1416.49 1428.68 1454.43 1462.74 1597.81 1603.61 1806.28 1813.55 1843.85 1909.26 2093.72 2147.08 2179.07 2255.98 2321.47 2327.10 4536.44 4549.85 4551.12 4561.53 4567.45 4571.84 4660.47 4668.24 4671.86 4695.52 Zero-point correction= 0.140578 (Hartree/Particle) Thermal correction to Energy= 0.146996 Thermal correction to Enthalpy= 0.147940 Thermal correction to Gibbs Free Energy= 0.111008 Sum of electronic and zero-point Energies= -234.403320 Sum of electronic and thermal Energies= -234.396901 Sum of electronic and thermal Enthalpies= -234.395957 Sum of electronic and thermal Free Energies= -234.432889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.241 24.801 77.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.464 18.839 11.947 Vibration 1 0.613 1.918 2.869 Vibration 2 0.639 1.835 2.102 Vibration 3 0.683 1.702 1.505 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.683 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.870859D-51 -51.060052 -117.570115 Total V=0 0.399164D+14 13.601152 31.317809 Vib (Bot) 0.199728D-63 -63.699560 -146.673658 Vib (Bot) 1 0.150468D+01 0.177445 0.408581 Vib (Bot) 2 0.979135D+00 -0.009157 -0.021086 Vib (Bot) 3 0.673625D+00 -0.171582 -0.395081 Vib (Bot) 4 0.480504D+00 -0.318303 -0.732921 Vib (Bot) 5 0.439038D+00 -0.357497 -0.823168 Vib (Bot) 6 0.338008D+00 -0.471074 -1.084687 Vib (Bot) 7 0.254811D+00 -0.593782 -1.367233 Vib (V=0) 0.915469D+01 0.961644 2.214266 Vib (V=0) 1 0.208558D+01 0.319227 0.735047 Vib (V=0) 2 0.159941D+01 0.203960 0.469636 Vib (V=0) 3 0.133891D+01 0.126752 0.291856 Vib (V=0) 4 0.119346D+01 0.076807 0.176855 Vib (V=0) 5 0.116540D+01 0.066474 0.153063 Vib (V=0) 6 0.110353D+01 0.042784 0.098515 Vib (V=0) 7 0.106119D+01 0.025791 0.059386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149180D+06 5.173711 11.912909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000779 -0.000000030 -0.000000668 2 1 0.000000468 -0.000000060 -0.000001264 3 1 -0.000000327 0.000000028 -0.000000756 4 6 0.000000779 0.000000030 -0.000000668 5 1 -0.000000327 -0.000000028 -0.000000756 6 1 0.000000468 0.000000060 -0.000001264 7 6 -0.000001725 -0.000000634 0.000001386 8 1 -0.000000588 0.000000064 0.000001268 9 6 -0.000001725 0.000000634 0.000001386 10 1 -0.000000588 -0.000000064 0.000001268 11 6 0.000000132 -0.000000604 -0.000000935 12 1 0.000001016 -0.000000040 0.000000012 13 6 0.000000132 0.000000604 -0.000000935 14 1 0.000001016 0.000000040 0.000000012 15 1 0.000000246 0.000000143 0.000000957 16 1 0.000000246 -0.000000143 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001725 RMS 0.000000766 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d)|C6H10|TMA111|20-Ma r-2014|0||# opt=(calcall,ts,noeigen) b3lyp/6-31g(d) geom=connectivity| |Title Card Required||0,1|C,1.5635220587,-0.6929945976,-0.2657762567|H ,2.0830939332,-1.2358827611,0.5186544629|H,1.4361246733,-1.235921954,- 1.1955374412|C,1.5635220587,0.6929945976,-0.2657762567|H,1.4361246733, 1.235921954,-1.1955374412|H,2.0830939332,1.2358827611,0.5186544629|C,- 1.3367488755,0.7035843155,-0.2527997354|H,-1.9049993005,1.2133197707,- 1.0295798698|C,-1.3367488755,-0.7035843155,-0.2527997354|H,-1.90499930 05,-1.2133197707,-1.0295798698|C,-0.440845266,-1.4372438141,0.50346125 56|H,-0.0952154085,-1.068779694,1.462578834|C,-0.440845266,1.437243814 1,0.5034612556|H,-0.0952154085,1.068779694,1.462578834|H,-0.3909248139 ,2.5175903845,0.3912117484|H,-0.3909248139,-2.5175903845,0.3912117484| |Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5438974|RMSD=9.916e-009|R MSF=7.664e-007|ZeroPoint=0.1405779|Thermal=0.146996|Dipole=0.1551781,0 .,-0.0015335|DipoleDeriv=-0.1285565,0.0449609,0.0580143,-0.0865764,0.0 371422,0.0084103,0.1107937,0.0438524,0.0663793,0.0338013,0.0831587,-0. 0628682,0.064171,0.0030304,0.0276636,-0.0455814,0.028835,-0.023821,0.0 377965,0.0045514,-0.0163325,0.0353133,-0.0026826,-0.0480891,-0.0169597 ,-0.0572486,-0.0504433,-0.1285565,-0.0449609,0.0580143,0.0865764,0.037 1422,-0.0084103,0.1107937,-0.0438524,0.0663793,0.0377965,-0.0045514,-0 .0163325,-0.0353133,-0.0026826,0.0480891,-0.0169597,0.0572486,-0.05044 34,0.0338013,-0.0831587,-0.0628682,-0.064171,0.0030304,-0.0276636,-0.0 455814,-0.028835,-0.023821,-0.1847313,0.0887292,0.1464841,-0.0958648,- 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:54:51 2014.