Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2308. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_b.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.59986 1.02632 0. H -1.99929 0.02761 0. C -1.36274 1.63592 -1.24316 C -1.36274 1.63592 1.24316 H -0.96476 2.63184 -1.29974 H -1.56902 1.1327 -2.16722 H -0.96476 2.63184 1.29974 H -1.56902 1.1327 2.16722 C -3.00027 3.3969 0. H -2.60084 4.39561 0. C -3.23739 2.7873 -1.24316 C -3.23739 2.7873 1.24316 H -3.63537 1.79139 -1.29974 H -3.03111 3.29052 -2.16722 H -3.63537 1.79139 1.29974 H -3.03111 3.29052 2.16722 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.31D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and H7 Dist= 4.31D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4047 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4047 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.2786 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.2 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.2786 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.2786 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4047 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.4047 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7498 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.7498 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.4976 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 120.7698 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 121.7726 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 94.7771 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 83.2942 calculate D2E/DX2 analytically ! ! A8 A(5,3,6) 117.4576 calculate D2E/DX2 analytically ! ! A9 A(5,3,13) 107.7587 calculate D2E/DX2 analytically ! ! A10 A(6,3,11) 94.6856 calculate D2E/DX2 analytically ! ! A11 A(6,3,13) 79.5571 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 120.7698 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 121.7726 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 94.7771 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 117.4576 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 94.6856 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.7498 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 117.7498 calculate D2E/DX2 analytically ! ! A19 A(11,9,12) 124.4976 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 94.7771 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 94.6856 calculate D2E/DX2 analytically ! ! A22 A(5,11,9) 83.2942 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 107.7587 calculate D2E/DX2 analytically ! ! A24 A(5,11,14) 79.5571 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 120.7698 calculate D2E/DX2 analytically ! ! A26 A(9,11,14) 121.7726 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 117.4576 calculate D2E/DX2 analytically ! ! A28 A(4,12,9) 94.7771 calculate D2E/DX2 analytically ! ! A29 A(4,12,15) 80.2382 calculate D2E/DX2 analytically ! ! A30 A(4,12,16) 94.6856 calculate D2E/DX2 analytically ! ! A31 A(7,12,9) 83.2942 calculate D2E/DX2 analytically ! ! A32 A(7,12,15) 107.7587 calculate D2E/DX2 analytically ! ! A33 A(7,12,16) 79.5571 calculate D2E/DX2 analytically ! ! A34 A(9,12,15) 120.7698 calculate D2E/DX2 analytically ! ! A35 A(9,12,16) 121.7726 calculate D2E/DX2 analytically ! ! A36 A(15,12,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 179.9983 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 0.0029 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 98.5244 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) 73.2948 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,5) 0.6129 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,6) -179.3825 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,11) -80.861 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,13) -106.0906 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,7) -179.9983 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) -0.0029 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,12) -98.5244 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,7) -0.6129 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,8) 179.3825 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,12) 80.861 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) 54.7384 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,14) 177.2184 calculate D2E/DX2 analytically ! ! D17 D(6,3,11,9) 177.2184 calculate D2E/DX2 analytically ! ! D18 D(6,3,11,14) -60.3015 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,9) -54.7384 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,15) 65.6951 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) -177.2184 calculate D2E/DX2 analytically ! ! D22 D(8,4,12,9) -177.2184 calculate D2E/DX2 analytically ! ! D23 D(8,4,12,15) -56.7849 calculate D2E/DX2 analytically ! ! D24 D(8,4,12,16) 60.3015 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,3) 98.5244 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,5) 73.2948 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) 179.9983 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) 0.0029 calculate D2E/DX2 analytically ! ! D29 D(12,9,11,3) -80.861 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,5) -106.0906 calculate D2E/DX2 analytically ! ! D31 D(12,9,11,13) 0.6129 calculate D2E/DX2 analytically ! ! D32 D(12,9,11,14) -179.3825 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,4) -98.5244 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,7) -73.2948 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,15) -179.9983 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,16) -0.0029 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,4) 80.861 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,7) 106.0906 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,15) -0.6129 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,16) 179.3825 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599855 1.026322 0.000000 2 1 0 -1.999287 0.027608 0.000000 3 6 0 -1.362737 1.635920 -1.243159 4 6 0 -1.362737 1.635920 1.243159 5 1 0 -0.964758 2.631836 -1.299739 6 1 0 -1.569016 1.132703 -2.167224 7 1 0 -0.964758 2.631836 1.299739 8 1 0 -1.569016 1.132703 2.167224 9 6 0 -3.000269 3.396901 0.000000 10 1 0 -2.600838 4.395615 0.000000 11 6 0 -3.237388 2.787303 -1.243159 12 6 0 -3.237388 2.787303 1.243159 13 1 0 -3.635366 1.791387 -1.299739 14 1 0 -3.031108 3.290520 -2.167224 15 1 0 -3.635366 1.791387 1.299739 16 1 0 -3.031108 3.290520 2.167224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075628 0.000000 3 C 1.404735 2.130096 0.000000 4 C 1.404735 2.130096 2.486318 0.000000 5 H 2.161098 3.088944 1.073981 2.759813 0.000000 6 H 2.170053 2.470471 1.072229 3.453475 1.834409 7 H 2.161098 3.088944 2.759813 1.073981 2.599479 8 H 2.170053 2.470471 3.453475 1.072229 3.825227 9 C 2.753326 3.514840 2.707030 2.707030 2.533368 10 H 3.514840 4.409234 3.270207 3.270207 2.734410 11 C 2.707030 3.270207 2.200000 3.319906 2.278644 12 C 2.707030 3.270207 3.319906 2.200000 3.413993 13 H 2.533368 2.734410 2.278644 3.413993 2.799732 14 H 3.445568 4.050692 2.524888 4.141483 2.335850 15 H 2.533368 2.734410 3.413993 2.278644 3.820444 16 H 3.445568 4.050692 4.141483 2.524888 4.089438 6 7 8 9 10 6 H 0.000000 7 H 3.825227 0.000000 8 H 4.334448 1.834409 0.000000 9 C 3.445568 2.533368 3.445568 0.000000 10 H 4.050692 2.734410 4.050692 1.075628 0.000000 11 C 2.524888 3.413993 4.141483 1.404735 2.130096 12 C 4.141483 2.278644 2.524888 1.404735 2.130096 13 H 2.335850 3.820444 4.089438 2.161098 3.088944 14 H 2.606508 4.089438 5.057799 2.170053 2.470471 15 H 4.089438 2.799732 2.335850 2.161098 3.088944 16 H 5.057799 2.335850 2.606508 2.170053 2.470471 11 12 13 14 15 11 C 0.000000 12 C 2.486318 0.000000 13 H 1.073981 2.759813 0.000000 14 H 1.072229 3.453475 1.834409 0.000000 15 H 2.759813 1.073981 2.599479 3.825227 0.000000 16 H 3.453475 1.072229 3.825227 4.334448 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294382 1.344820 0.000000 2 1 0 -1.266986 1.804185 0.000000 3 6 0 0.294382 1.059877 1.243159 4 6 0 0.294382 1.059877 -1.243159 5 1 0 1.264016 0.601572 1.299739 6 1 0 -0.199356 1.287916 2.167224 7 1 0 1.264016 0.601572 -1.299739 8 1 0 -0.199356 1.287916 -2.167224 9 6 0 0.294382 -1.344820 0.000000 10 1 0 1.266986 -1.804185 0.000000 11 6 0 -0.294382 -1.059877 1.243159 12 6 0 -0.294382 -1.059877 -1.243159 13 1 0 -1.264016 -0.601572 1.299739 14 1 0 0.199356 -1.287916 2.167224 15 1 0 -1.264016 -0.601572 -1.299739 16 1 0 0.199356 -1.287916 -2.167224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599145 3.9449312 2.3833520 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7697294383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.73D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.574853243 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.72D-02 1.45D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 8.03D-03 4.62D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.95D-04 2.69D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.32D-06 3.56D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 3.53D-08 3.91D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 3.60D-10 5.35D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 4.56D-12 3.96D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.72D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 111 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (AU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17415 -11.17352 -11.17323 -11.17303 -11.16124 Alpha occ. eigenvalues -- -11.16099 -1.09005 -1.02339 -0.95234 -0.87043 Alpha occ. eigenvalues -- -0.76808 -0.75051 -0.65439 -0.63831 -0.61338 Alpha occ. eigenvalues -- -0.57850 -0.54253 -0.52044 -0.50866 -0.49817 Alpha occ. eigenvalues -- -0.46602 -0.30033 -0.27695 Alpha virt. eigenvalues -- 0.13377 0.17538 0.27037 0.27983 0.28903 Alpha virt. eigenvalues -- 0.29369 0.32782 0.35343 0.36744 0.36992 Alpha virt. eigenvalues -- 0.38495 0.39219 0.41363 0.52468 0.55136 Alpha virt. eigenvalues -- 0.57438 0.59055 0.87442 0.89683 0.92938 Alpha virt. eigenvalues -- 0.93858 0.98279 1.00965 1.01533 1.04998 Alpha virt. eigenvalues -- 1.05378 1.07783 1.12197 1.17485 1.17698 Alpha virt. eigenvalues -- 1.22029 1.27240 1.31296 1.31514 1.34588 Alpha virt. eigenvalues -- 1.36558 1.37198 1.41590 1.42216 1.42377 Alpha virt. eigenvalues -- 1.48732 1.54122 1.63205 1.63350 1.71346 Alpha virt. eigenvalues -- 1.74843 1.82835 2.07144 2.18627 2.27367 Alpha virt. eigenvalues -- 2.66920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298395 0.402801 0.450290 0.450290 -0.048426 -0.044731 2 H 0.402801 0.456365 -0.038754 -0.038754 0.001766 -0.001037 3 C 0.450290 -0.038754 5.355628 -0.086337 0.399299 0.390304 4 C 0.450290 -0.038754 -0.086337 5.355628 0.001622 0.002105 5 H -0.048426 0.001766 0.399299 0.001622 0.452299 -0.020869 6 H -0.044731 -0.001037 0.390304 0.002105 -0.020869 0.456263 7 H -0.048426 0.001766 0.001622 0.399299 0.001242 0.000002 8 H -0.044731 -0.001037 0.002105 0.390304 0.000002 -0.000039 9 C -0.059024 0.000334 -0.044781 -0.044781 -0.006934 0.001011 10 H 0.000334 0.000002 0.000297 0.000297 0.000513 -0.000009 11 C -0.044781 0.000297 0.045191 -0.013152 -0.017499 -0.005291 12 C -0.044781 0.000297 -0.013152 0.045191 0.000425 0.000079 13 H -0.006934 0.000513 -0.017499 0.000425 0.001340 -0.000970 14 H 0.001011 -0.000009 -0.005291 0.000079 -0.000970 -0.000283 15 H -0.006934 0.000513 0.000425 -0.017499 0.000026 -0.000001 16 H 0.001011 -0.000009 0.000079 -0.005291 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.048426 -0.044731 -0.059024 0.000334 -0.044781 -0.044781 2 H 0.001766 -0.001037 0.000334 0.000002 0.000297 0.000297 3 C 0.001622 0.002105 -0.044781 0.000297 0.045191 -0.013152 4 C 0.399299 0.390304 -0.044781 0.000297 -0.013152 0.045191 5 H 0.001242 0.000002 -0.006934 0.000513 -0.017499 0.000425 6 H 0.000002 -0.000039 0.001011 -0.000009 -0.005291 0.000079 7 H 0.452299 -0.020869 -0.006934 0.000513 0.000425 -0.017499 8 H -0.020869 0.456263 0.001011 -0.000009 0.000079 -0.005291 9 C -0.006934 0.001011 5.298395 0.402801 0.450290 0.450290 10 H 0.000513 -0.000009 0.402801 0.456365 -0.038754 -0.038754 11 C 0.000425 0.000079 0.450290 -0.038754 5.355628 -0.086337 12 C -0.017499 -0.005291 0.450290 -0.038754 -0.086337 5.355628 13 H 0.000026 -0.000001 -0.048426 0.001766 0.399299 0.001622 14 H -0.000001 0.000000 -0.044731 -0.001037 0.390304 0.002105 15 H 0.001340 -0.000970 -0.048426 0.001766 0.001622 0.399299 16 H -0.000970 -0.000283 -0.044731 -0.001037 0.002105 0.390304 13 14 15 16 1 C -0.006934 0.001011 -0.006934 0.001011 2 H 0.000513 -0.000009 0.000513 -0.000009 3 C -0.017499 -0.005291 0.000425 0.000079 4 C 0.000425 0.000079 -0.017499 -0.005291 5 H 0.001340 -0.000970 0.000026 -0.000001 6 H -0.000970 -0.000283 -0.000001 0.000000 7 H 0.000026 -0.000001 0.001340 -0.000970 8 H -0.000001 0.000000 -0.000970 -0.000283 9 C -0.048426 -0.044731 -0.048426 -0.044731 10 H 0.001766 -0.001037 0.001766 -0.001037 11 C 0.399299 0.390304 0.001622 0.002105 12 C 0.001622 0.002105 0.399299 0.390304 13 H 0.452299 -0.020869 0.001242 0.000002 14 H -0.020869 0.456263 0.000002 -0.000039 15 H 0.001242 0.000002 0.452299 -0.020869 16 H 0.000002 -0.000039 -0.020869 0.456263 Mulliken charges: 1 1 C -0.255363 2 H 0.214948 3 C -0.439425 4 C -0.439425 5 H 0.236165 6 H 0.223467 7 H 0.236165 8 H 0.223467 9 C -0.255363 10 H 0.214948 11 C -0.439425 12 C -0.439425 13 H 0.236165 14 H 0.223467 15 H 0.236165 16 H 0.223467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040415 3 C 0.020207 4 C 0.020207 9 C -0.040415 11 C 0.020207 12 C 0.020207 APT charges: 1 1 C -0.531367 2 H 0.483753 3 C -0.826617 4 C -0.826617 5 H 0.322877 6 H 0.527547 7 H 0.322877 8 H 0.527547 9 C -0.531367 10 H 0.483753 11 C -0.826617 12 C -0.826617 13 H 0.322877 14 H 0.527547 15 H 0.322877 16 H 0.527547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047614 3 C 0.023807 4 C 0.023807 9 C -0.047614 11 C 0.023807 12 C 0.023807 Electronic spatial extent (au): = 583.5376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5764 YY= -45.9390 ZZ= -34.8179 XY= -3.9918 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8680 YY= -6.4946 ZZ= 4.6265 XY= -3.9918 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.1247 YYYY= -413.2829 ZZZZ= -315.4019 XXXY= -8.6900 XXXZ= 0.0000 YYYX= -19.6996 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.9199 XXZZ= -72.2262 YYZZ= -118.7952 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.3740 N-N= 2.287697294383D+02 E-N=-9.955306317852D+02 KE= 2.309787397884D+02 Symmetry AG KE= 7.464138963289D+01 Symmetry BG KE= 3.948693770957D+01 Symmetry AU KE= 4.116271826362D+01 Symmetry BU KE= 7.568769418233D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.687 -1.913 69.770 0.000 0.000 80.163 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052487597 -0.004868224 0.000000000 2 1 -0.001114306 0.000170690 0.000000000 3 6 -0.031026690 0.011176046 0.032109882 4 6 -0.031026690 0.011176046 -0.032109882 5 1 0.019957144 -0.012945193 -0.001335664 6 1 0.006801065 -0.003406426 0.000932033 7 1 0.019957144 -0.012945193 0.001335664 8 1 0.006801065 -0.003406426 -0.000932033 9 6 -0.052487597 0.004868224 0.000000000 10 1 0.001114306 -0.000170690 0.000000000 11 6 0.031026690 -0.011176046 0.032109882 12 6 0.031026690 -0.011176046 -0.032109882 13 1 -0.019957144 0.012945193 -0.001335664 14 1 -0.006801065 0.003406426 0.000932033 15 1 -0.019957144 0.012945193 0.001335664 16 1 -0.006801065 0.003406426 -0.000932033 ------------------------------------------------------------------- Cartesian Forces: Max 0.052487597 RMS 0.018562821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031426029 RMS 0.008359077 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05950 0.00913 0.01028 0.01123 0.01350 Eigenvalues --- 0.01970 0.02142 0.02283 0.02363 0.02711 Eigenvalues --- 0.02902 0.03235 0.03490 0.03765 0.04334 Eigenvalues --- 0.05826 0.06976 0.07026 0.07288 0.07588 Eigenvalues --- 0.08226 0.10525 0.10699 0.11982 0.14544 Eigenvalues --- 0.14808 0.14931 0.16197 0.28873 0.33088 Eigenvalues --- 0.35939 0.37664 0.37753 0.39021 0.39813 Eigenvalues --- 0.40144 0.40327 0.40460 0.40496 0.40648 Eigenvalues --- 0.44664 0.48862 Eigenvectors required to have negative eigenvalues: R10 R6 A23 A9 D12 1 -0.49371 0.43323 -0.18257 -0.17267 -0.17031 D9 D1 R2 R15 R3 1 -0.16118 -0.15522 -0.14915 0.14877 0.14711 RFO step: Lambda0=4.685531518D-05 Lambda=-3.99480525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.03822008 RMS(Int)= 0.00202086 Iteration 2 RMS(Cart)= 0.00134268 RMS(Int)= 0.00148862 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00148862 ClnCor: largest displacement from symmetrization is 4.25D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00026 0.00000 -0.00014 -0.00014 2.03250 R2 2.65456 -0.03135 0.00000 -0.04176 -0.04209 2.61247 R3 2.65456 -0.03143 0.00000 -0.03955 -0.04209 2.61247 R4 2.02953 -0.00656 0.00000 -0.00998 -0.00961 2.01992 R5 2.02622 -0.00051 0.00000 0.00037 0.00037 2.02659 R6 4.15740 0.00215 0.00000 -0.03355 -0.03667 4.12073 R7 4.30601 0.01160 0.00000 0.11182 0.10353 4.40954 R8 2.02953 -0.00776 0.00000 -0.01103 -0.00961 2.01992 R9 2.02622 -0.00051 0.00000 0.00038 0.00037 2.02659 R10 4.15740 0.00956 0.00000 -0.02801 -0.03667 4.12073 R11 4.30601 0.00983 0.00000 0.10808 0.10353 4.40954 R12 4.30601 0.01325 0.00000 0.12587 0.10353 4.40954 R13 2.03264 0.00026 0.00000 -0.00007 -0.00014 2.03250 R14 2.65456 -0.03133 0.00000 -0.04229 -0.04209 2.61247 R15 2.65456 -0.03140 0.00000 -0.04032 -0.04209 2.61247 R16 2.02953 -0.00594 0.00000 -0.00995 -0.00961 2.01992 R17 2.02622 -0.00051 0.00000 0.00039 0.00037 2.02659 R18 2.02953 -0.00454 0.00000 -0.00481 -0.00961 2.01992 R19 2.02622 -0.00051 0.00000 0.00021 0.00037 2.02659 A1 2.05512 0.00268 0.00000 0.01110 0.00988 2.06500 A2 2.05512 0.00267 0.00000 0.00986 0.00988 2.06500 A3 2.17289 -0.00540 0.00000 -0.02168 -0.02337 2.14953 A4 2.10783 0.00406 0.00000 0.00922 0.00503 2.11286 A5 2.12533 -0.00380 0.00000 -0.00829 -0.01083 2.11450 A6 1.65417 0.00470 0.00000 0.03254 0.03295 1.68713 A7 1.45376 0.00477 0.00000 0.03065 0.03110 1.48486 A8 2.05002 -0.00025 0.00000 -0.00092 -0.00470 2.04532 A9 1.88074 0.00262 0.00000 0.06357 0.06352 1.94426 A10 1.65257 0.00298 0.00000 0.03033 0.03011 1.68268 A11 1.38853 0.00337 0.00000 0.03569 0.03557 1.42410 A12 2.10783 0.00406 0.00000 0.00945 0.00503 2.11286 A13 2.12533 -0.00317 0.00000 -0.00961 -0.01083 2.11450 A14 1.65417 0.00267 0.00000 0.02987 0.03295 1.68713 A15 2.05002 -0.00090 0.00000 0.00017 -0.00470 2.04532 A16 1.65257 0.00532 0.00000 0.03723 0.03011 1.68268 A17 2.05512 0.00264 0.00000 0.01012 0.00988 2.06500 A18 2.05512 0.00268 0.00000 0.01136 0.00988 2.06500 A19 2.17289 -0.00537 0.00000 -0.02215 -0.02337 2.14953 A20 1.65417 0.00262 0.00000 0.02755 0.03295 1.68713 A21 1.65257 0.00270 0.00000 0.02917 0.03011 1.68268 A22 1.45376 0.00280 0.00000 0.02522 0.03110 1.48486 A23 1.88074 0.00342 0.00000 0.06577 0.06352 1.94426 A24 1.38853 0.00313 0.00000 0.03471 0.03557 1.42410 A25 2.10783 0.00396 0.00000 0.01037 0.00503 2.11286 A26 2.12533 -0.00365 0.00000 -0.00869 -0.01083 2.11450 A27 2.05002 -0.00031 0.00000 -0.00167 -0.00470 2.04532 A28 1.65417 0.00196 0.00000 0.02692 0.03295 1.68713 A29 1.40042 0.00990 0.00000 0.09222 0.07312 1.47354 A30 1.65257 0.00309 0.00000 0.03001 0.03011 1.68268 A31 1.45376 0.00283 0.00000 0.02509 0.03110 1.48486 A32 1.88074 0.00649 0.00000 0.08150 0.06352 1.94426 A33 1.38853 0.00371 0.00000 0.03715 0.03557 1.42410 A34 2.10783 0.00351 0.00000 0.00677 0.00503 2.11286 A35 2.12533 -0.00355 0.00000 -0.00767 -0.01083 2.11450 A36 2.05002 0.00004 0.00000 0.00090 -0.00470 2.04532 D1 3.14156 0.00738 0.00000 0.07990 0.08043 -3.06120 D2 0.00005 -0.00723 0.00000 -0.07952 -0.07928 -0.07923 D3 1.71958 -0.00136 0.00000 -0.02413 -0.02462 1.69495 D4 1.27924 0.00130 0.00000 -0.01265 -0.01308 1.26615 D5 0.01070 0.01420 0.00000 0.16070 0.16320 0.17389 D6 -3.13082 -0.00041 0.00000 0.00128 0.00349 -3.12733 D7 -1.41129 0.00547 0.00000 0.05667 0.05815 -1.35314 D8 -1.85163 0.00812 0.00000 0.06815 0.06969 -1.78194 D9 -3.14156 -0.00571 0.00000 -0.08637 -0.08043 3.06120 D10 -0.00005 0.00764 0.00000 0.08570 0.07928 0.07923 D11 -1.71958 0.00017 0.00000 0.02404 0.02462 -1.69495 D12 -0.01070 -0.01253 0.00000 -0.16716 -0.16320 -0.17389 D13 3.13082 0.00082 0.00000 0.00491 -0.00349 3.12733 D14 1.41129 -0.00665 0.00000 -0.05675 -0.05815 1.35314 D15 0.95537 0.00467 0.00000 0.01218 0.01125 0.96662 D16 3.09305 0.00177 0.00000 0.01192 0.01153 3.10457 D17 3.09305 0.00197 0.00000 0.01325 0.01153 3.10457 D18 -1.05246 -0.00093 0.00000 0.01299 0.01181 -1.04065 D19 -0.95537 -0.00435 0.00000 -0.01349 -0.01125 -0.96662 D20 1.14660 -0.00112 0.00000 -0.01105 -0.00668 1.13992 D21 -3.09305 -0.00151 0.00000 -0.01430 -0.01153 -3.10457 D22 -3.09305 -0.00234 0.00000 -0.01387 -0.01153 -3.10457 D23 -0.99108 0.00089 0.00000 -0.01143 -0.00695 -0.99804 D24 1.05246 0.00050 0.00000 -0.01468 -0.01181 1.04065 D25 1.71958 -0.00279 0.00000 -0.02672 -0.02462 1.69495 D26 1.27924 -0.00018 0.00000 -0.01538 -0.01308 1.26615 D27 3.14156 0.00567 0.00000 0.07661 0.08043 -3.06120 D28 0.00005 -0.00703 0.00000 -0.07747 -0.07928 -0.07923 D29 -1.41129 0.00317 0.00000 0.04851 0.05815 -1.35314 D30 -1.85163 0.00578 0.00000 0.05984 0.06969 -1.78194 D31 0.01070 0.01163 0.00000 0.15184 0.16320 0.17389 D32 -3.13082 -0.00107 0.00000 -0.00225 0.00349 -3.12733 D33 -1.71958 0.00232 0.00000 0.02771 0.02462 -1.69495 D34 -1.27924 -0.00093 0.00000 0.01460 0.01308 -1.26615 D35 -3.14156 -0.01034 0.00000 -0.09546 -0.08043 3.06120 D36 -0.00005 0.00661 0.00000 0.07925 0.07928 0.07923 D37 1.41129 -0.00365 0.00000 -0.04752 -0.05815 1.35314 D38 1.85163 -0.00689 0.00000 -0.06064 -0.06969 1.78194 D39 -0.01070 -0.01630 0.00000 -0.17069 -0.16320 -0.17389 D40 3.13082 0.00065 0.00000 0.00401 -0.00349 3.12733 Item Value Threshold Converged? Maximum Force 0.031426 0.000450 NO RMS Force 0.008359 0.000300 NO Maximum Displacement 0.114481 0.001800 NO RMS Displacement 0.035959 0.001200 NO Predicted change in Energy=-2.357615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565966 1.014667 0.000000 2 1 0 -1.969723 0.017776 0.000000 3 6 0 -1.369927 1.642753 -1.215844 4 6 0 -1.369927 1.642753 1.215844 5 1 0 -0.904178 2.603225 -1.271597 6 1 0 -1.544220 1.128275 -2.140525 7 1 0 -0.904178 2.603225 1.271597 8 1 0 -1.544220 1.128275 2.140525 9 6 0 -3.034158 3.408556 0.000000 10 1 0 -2.630401 4.405447 0.000000 11 6 0 -3.230197 2.780470 -1.215844 12 6 0 -3.230197 2.780470 1.215844 13 1 0 -3.695947 1.819998 -1.271597 14 1 0 -3.055904 3.294948 -2.140525 15 1 0 -3.695947 1.819998 1.271597 16 1 0 -3.055904 3.294948 2.140525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075552 0.000000 3 C 1.382462 2.116266 0.000000 4 C 1.382462 2.116266 2.431688 0.000000 5 H 2.139729 3.071952 1.068895 2.706805 0.000000 6 H 2.143648 2.448695 1.072427 3.400041 1.827612 7 H 2.139729 3.071952 2.706805 1.068895 2.543195 8 H 2.143648 2.448695 3.400041 1.072427 3.771963 9 C 2.808254 3.553928 2.714038 2.714038 2.608129 10 H 3.553928 4.437133 3.271016 3.271016 2.800859 11 C 2.714038 3.271016 2.180597 3.266207 2.333429 12 C 2.714038 3.271016 3.266207 2.180597 3.410154 13 H 2.608129 2.800859 2.333429 3.410154 2.899555 14 H 3.464310 4.062202 2.535212 4.103349 2.421455 15 H 2.608129 2.800859 3.410154 2.333429 3.856846 16 H 3.464310 4.062202 4.103349 2.535212 4.092797 6 7 8 9 10 6 H 0.000000 7 H 3.771963 0.000000 8 H 4.281049 1.827612 0.000000 9 C 3.464310 2.608129 3.464310 0.000000 10 H 4.062202 2.800859 4.062202 1.075552 0.000000 11 C 2.535212 3.410154 4.103349 1.382462 2.116266 12 C 4.103349 2.333429 2.535212 1.382462 2.116266 13 H 2.421455 3.856846 4.092797 2.139729 3.071952 14 H 2.641905 4.092797 5.030610 2.143648 2.448695 15 H 4.092797 2.899555 2.421455 2.139729 3.071952 16 H 5.030610 2.421455 2.641905 2.143648 2.448695 11 12 13 14 15 11 C 0.000000 12 C 2.431688 0.000000 13 H 1.068895 2.706805 0.000000 14 H 1.072427 3.400041 1.827612 0.000000 15 H 2.706805 1.068895 2.543195 3.771963 0.000000 16 H 3.400041 1.072427 3.771963 4.281049 1.827612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286723 1.374541 0.000000 2 1 0 -1.264283 1.823081 0.000000 3 6 0 0.286723 1.051922 1.215844 4 6 0 0.286723 1.051922 -1.215844 5 1 0 1.284417 0.672404 1.271597 6 1 0 -0.192978 1.306780 2.140525 7 1 0 1.284417 0.672404 -1.271597 8 1 0 -0.192978 1.306780 -2.140525 9 6 0 0.286723 -1.374541 0.000000 10 1 0 1.264283 -1.823081 0.000000 11 6 0 -0.286723 -1.051922 1.215844 12 6 0 -0.286723 -1.051922 -1.215844 13 1 0 -1.284417 -0.672404 1.271597 14 1 0 0.192978 -1.306780 2.140525 15 1 0 -1.284417 -0.672404 -1.271597 16 1 0 0.192978 -1.306780 -2.140525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5201410 3.8933299 2.4077887 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1543320253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.53D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000740 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598147061 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033592395 -0.010138844 0.000000000 2 1 -0.001368583 0.000358066 0.000000000 3 6 -0.023958927 0.010804249 0.009469639 4 6 -0.023958927 0.010804249 -0.009469639 5 1 0.015187578 -0.007001338 -0.001310381 6 1 0.005083437 -0.001517685 -0.000164239 7 1 0.015187578 -0.007001338 0.001310381 8 1 0.005083437 -0.001517685 0.000164239 9 6 -0.033592395 0.010138844 0.000000000 10 1 0.001368583 -0.000358066 0.000000000 11 6 0.023958927 -0.010804249 0.009469639 12 6 0.023958927 -0.010804249 -0.009469639 13 1 -0.015187578 0.007001338 -0.001310381 14 1 -0.005083437 0.001517685 -0.000164239 15 1 -0.015187578 0.007001338 0.001310381 16 1 -0.005083437 0.001517685 0.000164239 ------------------------------------------------------------------- Cartesian Forces: Max 0.033592395 RMS 0.011925565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011303275 RMS 0.003746197 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05939 0.00980 0.01043 0.01137 0.01346 Eigenvalues --- 0.01968 0.02148 0.02280 0.02347 0.02700 Eigenvalues --- 0.02896 0.03231 0.03466 0.03757 0.04326 Eigenvalues --- 0.05813 0.06951 0.07017 0.07272 0.07541 Eigenvalues --- 0.08212 0.10504 0.10666 0.11924 0.14491 Eigenvalues --- 0.14762 0.14870 0.16157 0.28846 0.33046 Eigenvalues --- 0.35892 0.37624 0.37744 0.39023 0.39812 Eigenvalues --- 0.40139 0.40327 0.40459 0.40496 0.40644 Eigenvalues --- 0.44659 0.49411 Eigenvectors required to have negative eigenvalues: R10 R6 A23 D12 A9 1 0.49262 -0.43334 0.18059 0.17132 0.17077 D9 D1 R2 R15 R3 1 0.16336 0.15612 0.14992 -0.14985 -0.14831 RFO step: Lambda0=1.469126469D-05 Lambda=-2.33788646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.03209414 RMS(Int)= 0.00244859 Iteration 2 RMS(Cart)= 0.00161308 RMS(Int)= 0.00174628 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00174628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00174628 ClnCor: largest displacement from symmetrization is 1.72D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 0.00018 0.00000 -0.00067 -0.00067 2.03183 R2 2.61247 -0.00711 0.00000 -0.00280 -0.00338 2.60909 R3 2.61247 -0.00708 0.00000 -0.00227 -0.00338 2.60909 R4 2.01992 -0.00195 0.00000 -0.00034 0.00020 2.02011 R5 2.02659 0.00004 0.00000 0.00095 0.00095 2.02754 R6 4.12073 -0.00071 0.00000 -0.08360 -0.08581 4.03493 R7 4.40954 0.00753 0.00000 0.09372 0.09047 4.50001 R8 2.01992 -0.00294 0.00000 -0.00113 0.00020 2.02011 R9 2.02659 0.00004 0.00000 0.00097 0.00095 2.02754 R10 4.12073 0.00348 0.00000 -0.07943 -0.08581 4.03493 R11 4.40954 0.00665 0.00000 0.09349 0.09047 4.50001 R12 4.40954 0.00915 0.00000 0.10827 0.09047 4.50001 R13 2.03250 0.00018 0.00000 -0.00064 -0.00067 2.03183 R14 2.61247 -0.00710 0.00000 -0.00305 -0.00338 2.60909 R15 2.61247 -0.00708 0.00000 -0.00275 -0.00338 2.60909 R16 2.01992 -0.00170 0.00000 -0.00064 0.00020 2.02011 R17 2.02659 0.00004 0.00000 0.00101 0.00095 2.02754 R18 2.01992 0.00039 0.00000 0.00345 0.00020 2.02011 R19 2.02659 0.00004 0.00000 0.00084 0.00095 2.02754 A1 2.06500 0.00092 0.00000 0.00673 0.00615 2.07115 A2 2.06500 0.00091 0.00000 0.00631 0.00615 2.07115 A3 2.14953 -0.00221 0.00000 -0.02001 -0.02282 2.12671 A4 2.11286 0.00098 0.00000 -0.00899 -0.01394 2.09891 A5 2.11450 -0.00152 0.00000 -0.00713 -0.01005 2.10446 A6 1.68713 0.00279 0.00000 0.03094 0.03130 1.71843 A7 1.48486 0.00297 0.00000 0.02706 0.02774 1.51260 A8 2.04532 -0.00085 0.00000 -0.00693 -0.01183 2.03349 A9 1.94426 0.00313 0.00000 0.08344 0.08311 2.02738 A10 1.68268 0.00195 0.00000 0.02844 0.02822 1.71090 A11 1.42410 0.00218 0.00000 0.03529 0.03562 1.45972 A12 2.11286 0.00120 0.00000 -0.00915 -0.01394 2.09891 A13 2.11450 -0.00138 0.00000 -0.00851 -0.01005 2.10446 A14 1.68713 0.00165 0.00000 0.02980 0.03130 1.71843 A15 2.04532 -0.00115 0.00000 -0.00673 -0.01183 2.03349 A16 1.68268 0.00327 0.00000 0.03246 0.02822 1.71090 A17 2.06500 0.00084 0.00000 0.00580 0.00615 2.07115 A18 2.06500 0.00102 0.00000 0.00769 0.00615 2.07115 A19 2.14953 -0.00219 0.00000 -0.02004 -0.02282 2.12671 A20 1.68713 0.00173 0.00000 0.02854 0.03130 1.71843 A21 1.68268 0.00182 0.00000 0.02822 0.02822 1.71090 A22 1.48486 0.00191 0.00000 0.02406 0.02774 1.51260 A23 1.94426 0.00356 0.00000 0.08371 0.08311 2.02738 A24 1.42410 0.00206 0.00000 0.03532 0.03562 1.45972 A25 2.11286 0.00110 0.00000 -0.00722 -0.01394 2.09891 A26 2.11450 -0.00143 0.00000 -0.00776 -0.01005 2.10446 A27 2.04532 -0.00092 0.00000 -0.00766 -0.01183 2.03349 A28 1.68713 0.00122 0.00000 0.02813 0.03130 1.71843 A29 1.47354 0.00697 0.00000 0.09528 0.09042 1.56397 A30 1.68268 0.00204 0.00000 0.02884 0.02822 1.71090 A31 1.48486 0.00179 0.00000 0.02470 0.02774 1.51260 A32 1.94426 0.00530 0.00000 0.08791 0.08311 2.02738 A33 1.42410 0.00246 0.00000 0.03712 0.03562 1.45972 A34 2.11286 0.00059 0.00000 -0.01135 -0.01394 2.09891 A35 2.11450 -0.00140 0.00000 -0.00609 -0.01005 2.10446 A36 2.04532 -0.00076 0.00000 -0.00613 -0.01183 2.03349 D1 -3.06120 0.00542 0.00000 0.08681 0.08664 -2.97456 D2 -0.07923 -0.00507 0.00000 -0.08763 -0.08718 -0.16641 D3 1.69495 -0.00132 0.00000 -0.03558 -0.03597 1.65898 D4 1.26615 -0.00023 0.00000 -0.02669 -0.02590 1.24025 D5 0.17389 0.01013 0.00000 0.17518 0.17572 0.34962 D6 -3.12733 -0.00037 0.00000 0.00074 0.00191 -3.12542 D7 -1.35314 0.00339 0.00000 0.05279 0.05312 -1.30003 D8 -1.78194 0.00447 0.00000 0.06169 0.06318 -1.71876 D9 3.06120 -0.00477 0.00000 -0.09393 -0.08664 2.97456 D10 0.07923 0.00539 0.00000 0.09063 0.08718 0.16641 D11 -1.69495 0.00076 0.00000 0.03485 0.03597 -1.65898 D12 -0.17389 -0.00948 0.00000 -0.18228 -0.17572 -0.34962 D13 3.12733 0.00069 0.00000 0.00228 -0.00191 3.12542 D14 1.35314 -0.00394 0.00000 -0.05350 -0.05312 1.30003 D15 0.96662 0.00145 0.00000 0.00781 0.00797 0.97459 D16 3.10457 0.00072 0.00000 0.01169 0.01166 3.11624 D17 3.10457 0.00088 0.00000 0.01288 0.01166 3.11624 D18 -1.04065 0.00015 0.00000 0.01676 0.01535 -1.02530 D19 -0.96662 -0.00144 0.00000 -0.00735 -0.00797 -0.97459 D20 1.13992 -0.00035 0.00000 -0.01260 -0.01033 1.12958 D21 -3.10457 -0.00068 0.00000 -0.01300 -0.01166 -3.11624 D22 -3.10457 -0.00105 0.00000 -0.01161 -0.01166 -3.11624 D23 -0.99804 0.00004 0.00000 -0.01686 -0.01402 -1.01206 D24 1.04065 -0.00029 0.00000 -0.01726 -0.01535 1.02530 D25 1.69495 -0.00197 0.00000 -0.03425 -0.03597 1.65898 D26 1.26615 -0.00090 0.00000 -0.02515 -0.02590 1.24025 D27 -3.06120 0.00463 0.00000 0.08708 0.08664 -2.97456 D28 -0.07923 -0.00489 0.00000 -0.08435 -0.08718 -0.16641 D29 -1.35314 0.00214 0.00000 0.04873 0.05312 -1.30003 D30 -1.78194 0.00321 0.00000 0.05782 0.06318 -1.71876 D31 0.17389 0.00875 0.00000 0.17006 0.17572 0.34962 D32 -3.12733 -0.00078 0.00000 -0.00138 0.00191 -3.12542 D33 -1.69495 0.00176 0.00000 0.03402 0.03597 -1.65898 D34 -1.26615 0.00024 0.00000 0.02363 0.02590 -1.24025 D35 3.06120 -0.00718 0.00000 -0.09332 -0.08664 2.97456 D36 0.07923 0.00464 0.00000 0.08500 0.08718 0.16641 D37 1.35314 -0.00236 0.00000 -0.04905 -0.05312 1.30003 D38 1.78194 -0.00388 0.00000 -0.05944 -0.06318 1.71876 D39 -0.17389 -0.01130 0.00000 -0.17639 -0.17572 -0.34962 D40 3.12733 0.00051 0.00000 0.00193 -0.00191 3.12542 Item Value Threshold Converged? Maximum Force 0.011303 0.000450 NO RMS Force 0.003746 0.000300 NO Maximum Displacement 0.119647 0.001800 NO RMS Displacement 0.030992 0.001200 NO Predicted change in Energy=-1.432315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541426 1.008275 0.000000 2 1 0 -1.954698 0.015673 0.000000 3 6 0 -1.385511 1.660834 -1.206693 4 6 0 -1.385511 1.660834 1.206693 5 1 0 -0.840863 2.579360 -1.255938 6 1 0 -1.525996 1.137132 -2.132530 7 1 0 -0.840863 2.579360 1.255938 8 1 0 -1.525996 1.137132 2.132530 9 6 0 -3.058699 3.414949 0.000000 10 1 0 -2.645426 4.407550 0.000000 11 6 0 -3.214613 2.762389 -1.206693 12 6 0 -3.214613 2.762389 1.206693 13 1 0 -3.759261 1.843863 -1.255938 14 1 0 -3.074128 3.286091 -2.132530 15 1 0 -3.759261 1.843863 1.255938 16 1 0 -3.074128 3.286091 2.132530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075198 0.000000 3 C 1.380671 2.118168 0.000000 4 C 1.380671 2.118168 2.413386 0.000000 5 H 2.129901 3.064392 1.068998 2.684191 0.000000 6 H 2.136475 2.447272 1.072927 3.382959 1.821495 7 H 2.129901 3.064392 2.684191 1.068998 2.511875 8 H 2.136475 2.447272 3.382959 1.072927 3.745817 9 C 2.845030 3.574058 2.707874 2.707874 2.682234 10 H 3.574058 4.445862 3.253912 3.253912 2.859389 11 C 2.707874 3.253912 2.135191 3.222340 2.381305 12 C 2.707874 3.253912 3.222340 2.135191 3.425309 13 H 2.682234 2.859389 2.381305 3.425309 3.009652 14 H 3.476393 4.061581 2.519933 4.079620 2.501071 15 H 2.682234 2.859389 3.425309 2.381305 3.920143 16 H 3.476393 4.061581 4.079620 2.519933 4.119303 6 7 8 9 10 6 H 0.000000 7 H 3.745817 0.000000 8 H 4.265060 1.821495 0.000000 9 C 3.476393 2.682234 3.476393 0.000000 10 H 4.061581 2.859389 4.061581 1.075198 0.000000 11 C 2.519933 3.425309 4.079620 1.380671 2.118168 12 C 4.079620 2.381305 2.519933 1.380671 2.118168 13 H 2.501071 3.920143 4.119303 2.129901 3.064392 14 H 2.648535 4.119303 5.020505 2.136475 2.447272 15 H 4.119303 3.009652 2.501071 2.129901 3.064392 16 H 5.020505 2.501071 2.648535 2.136475 2.447272 11 12 13 14 15 11 C 0.000000 12 C 2.413386 0.000000 13 H 1.068998 2.684191 0.000000 14 H 1.072927 3.382959 1.821495 0.000000 15 H 2.684191 1.068998 2.511875 3.745817 0.000000 16 H 3.382959 1.072927 3.745817 4.265060 1.821495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281614 1.394361 0.000000 2 1 0 -1.265770 1.827361 0.000000 3 6 0 0.281614 1.029783 1.206693 4 6 0 0.281614 1.029783 -1.206693 5 1 0 1.309706 0.741062 1.255938 6 1 0 -0.181509 1.311769 2.132530 7 1 0 1.309706 0.741062 -1.255938 8 1 0 -0.181509 1.311769 -2.132530 9 6 0 0.281614 -1.394361 0.000000 10 1 0 1.265770 -1.827361 0.000000 11 6 0 -0.281614 -1.029783 1.206693 12 6 0 -0.281614 -1.029783 -1.206693 13 1 0 -1.309706 -0.741062 1.255938 14 1 0 0.181509 -1.311769 2.132530 15 1 0 -1.309706 -0.741062 -1.255938 16 1 0 0.181509 -1.311769 -2.132530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738609 3.9045808 2.4284248 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6833236478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.77D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000256 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611815902 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020222953 -0.006747585 0.000000000 2 1 -0.001455280 0.000400839 0.000000000 3 6 -0.016221973 0.006764216 0.003628511 4 6 -0.016221973 0.006764216 -0.003628511 5 1 0.008805108 -0.003424125 -0.001529252 6 1 0.003169734 -0.000648761 -0.000588435 7 1 0.008805108 -0.003424125 0.001529252 8 1 0.003169734 -0.000648761 0.000588435 9 6 -0.020222953 0.006747585 0.000000000 10 1 0.001455280 -0.000400839 0.000000000 11 6 0.016221973 -0.006764216 0.003628511 12 6 0.016221973 -0.006764216 -0.003628511 13 1 -0.008805108 0.003424125 -0.001529252 14 1 -0.003169734 0.000648761 -0.000588435 15 1 -0.008805108 0.003424125 0.001529252 16 1 -0.003169734 0.000648761 0.000588435 ------------------------------------------------------------------- Cartesian Forces: Max 0.020222953 RMS 0.007376024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006411354 RMS 0.001988889 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05900 0.01007 0.01085 0.01279 0.01402 Eigenvalues --- 0.01961 0.02171 0.02277 0.02438 0.02758 Eigenvalues --- 0.02874 0.03220 0.03440 0.03732 0.04328 Eigenvalues --- 0.05781 0.06925 0.06989 0.07224 0.07503 Eigenvalues --- 0.08179 0.10484 0.10569 0.11739 0.14289 Eigenvalues --- 0.14612 0.14670 0.16033 0.28765 0.32875 Eigenvalues --- 0.35716 0.37479 0.37717 0.39022 0.39811 Eigenvalues --- 0.40125 0.40325 0.40455 0.40509 0.40631 Eigenvalues --- 0.44644 0.49510 Eigenvectors required to have negative eigenvalues: R10 R6 A23 D12 A9 1 -0.49327 0.43556 -0.17930 -0.16982 -0.16974 D9 D1 R2 R15 R3 1 -0.16323 -0.15482 -0.15017 0.15013 0.14884 RFO step: Lambda0=2.316521153D-06 Lambda=-1.09040892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.02766533 RMS(Int)= 0.00246039 Iteration 2 RMS(Cart)= 0.00159080 RMS(Int)= 0.00179215 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00179215 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179215 ClnCor: largest displacement from symmetrization is 9.09D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03183 0.00019 0.00000 -0.00012 -0.00012 2.03172 R2 2.60909 -0.00088 0.00000 0.00698 0.00653 2.61561 R3 2.60909 -0.00089 0.00000 0.00680 0.00653 2.61561 R4 2.02011 0.00001 0.00000 0.00538 0.00597 2.02609 R5 2.02754 0.00041 0.00000 0.00269 0.00269 2.03023 R6 4.03493 -0.00154 0.00000 -0.11953 -0.11980 3.91512 R7 4.50001 0.00373 0.00000 0.05876 0.05846 4.55848 R8 2.02011 -0.00059 0.00000 0.00502 0.00597 2.02609 R9 2.02754 0.00041 0.00000 0.00266 0.00269 2.03023 R10 4.03493 0.00027 0.00000 -0.11803 -0.11980 3.91512 R11 4.50001 0.00341 0.00000 0.05964 0.05846 4.55848 R12 4.50001 0.00474 0.00000 0.06879 0.05846 4.55848 R13 2.03183 0.00019 0.00000 -0.00009 -0.00012 2.03172 R14 2.60909 -0.00087 0.00000 0.00680 0.00653 2.61561 R15 2.60909 -0.00088 0.00000 0.00663 0.00653 2.61561 R16 2.02011 0.00008 0.00000 0.00524 0.00597 2.02609 R17 2.02754 0.00041 0.00000 0.00272 0.00269 2.03023 R18 2.02011 0.00161 0.00000 0.00669 0.00597 2.02609 R19 2.02754 0.00041 0.00000 0.00263 0.00269 2.03023 A1 2.07115 0.00012 0.00000 0.00044 0.00002 2.07117 A2 2.07115 0.00018 0.00000 0.00116 0.00002 2.07117 A3 2.12671 -0.00077 0.00000 -0.01766 -0.02069 2.10602 A4 2.09891 0.00016 0.00000 -0.01487 -0.01993 2.07898 A5 2.10446 -0.00061 0.00000 -0.01197 -0.01488 2.08958 A6 1.71843 0.00147 0.00000 0.03351 0.03378 1.75221 A7 1.51260 0.00179 0.00000 0.03424 0.03532 1.54791 A8 2.03349 -0.00126 0.00000 -0.02253 -0.02772 2.00577 A9 2.02738 0.00219 0.00000 0.08527 0.08461 2.11199 A10 1.71090 0.00119 0.00000 0.02907 0.02878 1.73968 A11 1.45972 0.00107 0.00000 0.02970 0.02999 1.48971 A12 2.09891 0.00027 0.00000 -0.01643 -0.01993 2.07898 A13 2.10446 -0.00059 0.00000 -0.01205 -0.01488 2.08958 A14 1.71843 0.00101 0.00000 0.03388 0.03378 1.75221 A15 2.03349 -0.00141 0.00000 -0.02293 -0.02772 2.00577 A16 1.71090 0.00174 0.00000 0.03064 0.02878 1.73968 A17 2.07115 0.00009 0.00000 0.00036 0.00002 2.07117 A18 2.07115 0.00024 0.00000 0.00148 0.00002 2.07117 A19 2.12671 -0.00073 0.00000 -0.01708 -0.02069 2.10602 A20 1.71843 0.00105 0.00000 0.03280 0.03378 1.75221 A21 1.71090 0.00113 0.00000 0.02917 0.02878 1.73968 A22 1.51260 0.00135 0.00000 0.03337 0.03532 1.54791 A23 2.02738 0.00237 0.00000 0.08476 0.08461 2.11199 A24 1.45972 0.00102 0.00000 0.02990 0.02999 1.48971 A25 2.09891 0.00027 0.00000 -0.01412 -0.01993 2.07898 A26 2.10446 -0.00057 0.00000 -0.01224 -0.01488 2.08958 A27 2.03349 -0.00130 0.00000 -0.02265 -0.02772 2.00577 A28 1.71843 0.00075 0.00000 0.03216 0.03378 1.75221 A29 1.56397 0.00382 0.00000 0.08887 0.09181 1.65577 A30 1.71090 0.00124 0.00000 0.03004 0.02878 1.73968 A31 1.51260 0.00121 0.00000 0.03319 0.03532 1.54791 A32 2.02738 0.00311 0.00000 0.08253 0.08461 2.11199 A33 1.45972 0.00127 0.00000 0.03188 0.02999 1.48971 A34 2.09891 -0.00027 0.00000 -0.01630 -0.01993 2.07898 A35 2.10446 -0.00053 0.00000 -0.01101 -0.01488 2.08958 A36 2.03349 -0.00107 0.00000 -0.02140 -0.02772 2.00577 D1 -2.97456 0.00309 0.00000 0.07953 0.07900 -2.89555 D2 -0.16641 -0.00312 0.00000 -0.09692 -0.09614 -0.26255 D3 1.65898 -0.00092 0.00000 -0.04392 -0.04446 1.61452 D4 1.24025 -0.00068 0.00000 -0.03939 -0.03857 1.20168 D5 0.34962 0.00602 0.00000 0.18178 0.18056 0.53018 D6 -3.12542 -0.00019 0.00000 0.00532 0.00542 -3.12000 D7 -1.30003 0.00201 0.00000 0.05833 0.05709 -1.24293 D8 -1.71876 0.00226 0.00000 0.06285 0.06298 -1.65577 D9 2.97456 -0.00299 0.00000 -0.08470 -0.07900 2.89555 D10 0.16641 0.00332 0.00000 0.09895 0.09614 0.26255 D11 -1.65898 0.00075 0.00000 0.04384 0.04446 -1.61452 D12 -0.34962 -0.00593 0.00000 -0.18702 -0.18056 -0.53018 D13 3.12542 0.00038 0.00000 -0.00337 -0.00542 3.12000 D14 1.30003 -0.00219 0.00000 -0.05848 -0.05709 1.24293 D15 0.97459 0.00015 0.00000 -0.00005 0.00080 0.97539 D16 3.11624 0.00013 0.00000 0.00359 0.00354 3.11977 D17 3.11624 0.00022 0.00000 0.00403 0.00354 3.11977 D18 -1.02530 0.00020 0.00000 0.00768 0.00628 -1.01903 D19 -0.97459 -0.00022 0.00000 0.00065 -0.00080 -0.97539 D20 1.12958 0.00021 0.00000 0.00168 0.00348 1.13307 D21 -3.11624 -0.00020 0.00000 -0.00434 -0.00354 -3.11977 D22 -3.11624 -0.00034 0.00000 -0.00387 -0.00354 -3.11977 D23 -1.01206 0.00010 0.00000 -0.00284 0.00074 -1.01132 D24 1.02530 -0.00031 0.00000 -0.00886 -0.00628 1.01903 D25 1.65898 -0.00112 0.00000 -0.04082 -0.04446 1.61452 D26 1.24025 -0.00087 0.00000 -0.03613 -0.03857 1.20168 D27 -2.97456 0.00285 0.00000 0.08183 0.07900 -2.89555 D28 -0.16641 -0.00298 0.00000 -0.09340 -0.09614 -0.26255 D29 -1.30003 0.00144 0.00000 0.05615 0.05709 -1.24293 D30 -1.71876 0.00168 0.00000 0.06084 0.06298 -1.65577 D31 0.34962 0.00541 0.00000 0.17880 0.18056 0.53018 D32 -3.12542 -0.00042 0.00000 0.00357 0.00542 -3.12000 D33 -1.65898 0.00104 0.00000 0.04023 0.04446 -1.61452 D34 -1.24025 0.00054 0.00000 0.03453 0.03857 -1.20168 D35 2.97456 -0.00384 0.00000 -0.08012 -0.07900 2.89555 D36 0.16641 0.00285 0.00000 0.09382 0.09614 0.26255 D37 1.30003 -0.00154 0.00000 -0.05685 -0.05709 1.24293 D38 1.71876 -0.00204 0.00000 -0.06255 -0.06298 1.65577 D39 -0.34962 -0.00641 0.00000 -0.17721 -0.18056 -0.53018 D40 3.12542 0.00028 0.00000 -0.00326 -0.00542 3.12000 Item Value Threshold Converged? Maximum Force 0.006411 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.101694 0.001800 NO RMS Displacement 0.027667 0.001200 NO Predicted change in Energy=-7.186479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517943 1.008249 0.000000 2 1 0 -1.945757 0.021894 0.000000 3 6 0 -1.408303 1.684499 -1.202690 4 6 0 -1.408303 1.684499 1.202690 5 1 0 -0.787049 2.556693 -1.256045 6 1 0 -1.515700 1.147925 -2.127233 7 1 0 -0.787049 2.556693 1.256045 8 1 0 -1.515700 1.147925 2.127233 9 6 0 -3.082182 3.414974 0.000000 10 1 0 -2.654368 4.401329 0.000000 11 6 0 -3.191822 2.738724 -1.202690 12 6 0 -3.191822 2.738724 1.202690 13 1 0 -3.813075 1.866530 -1.256045 14 1 0 -3.084425 3.275298 -2.127233 15 1 0 -3.813075 1.866530 1.256045 16 1 0 -3.084425 3.275298 2.127233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075137 0.000000 3 C 1.384124 2.121220 0.000000 4 C 1.384124 2.121220 2.405380 0.000000 5 H 2.123566 3.057034 1.072159 2.681801 0.000000 6 H 2.131815 2.444998 1.074349 3.374587 1.809566 7 H 2.123566 3.057034 2.681801 1.072159 2.512089 8 H 2.131815 2.444998 3.374587 1.074349 3.736593 9 C 2.870396 3.578332 2.691260 2.691260 2.753530 10 H 3.578332 4.436393 3.221849 3.221849 2.909847 11 C 2.691260 3.221849 2.071795 3.174616 2.412242 12 C 2.691260 3.221849 3.174616 2.071795 3.444045 13 H 2.753530 2.909847 2.412242 3.444045 3.103733 14 H 3.481164 4.050472 2.488937 4.053198 2.559941 15 H 2.753530 2.909847 3.444045 2.412242 3.992963 16 H 3.481164 4.050472 4.053198 2.488937 4.152216 6 7 8 9 10 6 H 0.000000 7 H 3.736593 0.000000 8 H 4.254467 1.809566 0.000000 9 C 3.481164 2.753530 3.481164 0.000000 10 H 4.050472 2.909847 4.050472 1.075137 0.000000 11 C 2.488937 3.444045 4.053198 1.384124 2.121220 12 C 4.053198 2.412242 2.488937 1.384124 2.121220 13 H 2.559941 3.992963 4.152216 2.123566 3.057034 14 H 2.643221 4.152216 5.008703 2.131815 2.444998 15 H 4.152216 3.103733 2.559941 2.123566 3.057034 16 H 5.008703 2.559941 2.643221 2.131815 2.444998 11 12 13 14 15 11 C 0.000000 12 C 2.405380 0.000000 13 H 1.072159 2.681801 0.000000 14 H 1.074349 3.374587 1.809566 0.000000 15 H 2.681801 1.072159 2.512089 3.736593 0.000000 16 H 3.374587 1.074349 3.736593 4.254467 1.809566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274486 1.408705 0.000000 2 1 0 -1.267751 1.820221 0.000000 3 6 0 0.274486 0.998870 1.202690 4 6 0 0.274486 0.998870 -1.202690 5 1 0 1.327417 0.803899 1.256045 6 1 0 -0.175763 1.309871 2.127233 7 1 0 1.327417 0.803899 -1.256045 8 1 0 -0.175763 1.309871 -2.127233 9 6 0 0.274486 -1.408705 0.000000 10 1 0 1.267751 -1.820221 0.000000 11 6 0 -0.274486 -0.998870 1.202690 12 6 0 -0.274486 -0.998870 -1.202690 13 1 0 -1.327417 -0.803899 1.256045 14 1 0 0.175763 -1.309871 2.127233 15 1 0 -1.327417 -0.803899 -1.256045 16 1 0 0.175763 -1.309871 -2.127233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6004723 3.9603203 2.4554227 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2885744270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.18D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000471 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618459884 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007321315 -0.002812361 0.000000000 2 1 -0.001056473 0.000201199 0.000000000 3 6 -0.006389359 0.001933642 0.000179146 4 6 -0.006389359 0.001933642 -0.000179146 5 1 0.001891202 -0.000438033 -0.001019914 6 1 0.000914030 -0.000251868 -0.000525779 7 1 0.001891202 -0.000438033 0.001019914 8 1 0.000914030 -0.000251868 0.000525779 9 6 -0.007321315 0.002812361 0.000000000 10 1 0.001056473 -0.000201199 0.000000000 11 6 0.006389359 -0.001933642 0.000179146 12 6 0.006389359 -0.001933642 -0.000179146 13 1 -0.001891202 0.000438033 -0.001019914 14 1 -0.000914030 0.000251868 -0.000525779 15 1 -0.001891202 0.000438033 0.001019914 16 1 -0.000914030 0.000251868 0.000525779 ------------------------------------------------------------------- Cartesian Forces: Max 0.007321315 RMS 0.002612675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818625 RMS 0.000683986 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05828 0.01007 0.01084 0.01304 0.01430 Eigenvalues --- 0.01942 0.02162 0.02262 0.02518 0.02834 Eigenvalues --- 0.02916 0.03204 0.03415 0.03689 0.04359 Eigenvalues --- 0.05731 0.06877 0.06935 0.07126 0.07449 Eigenvalues --- 0.08119 0.10390 0.10399 0.11417 0.13853 Eigenvalues --- 0.14257 0.14405 0.15815 0.28618 0.32585 Eigenvalues --- 0.35418 0.37187 0.37672 0.39020 0.39808 Eigenvalues --- 0.40105 0.40322 0.40450 0.40513 0.40613 Eigenvalues --- 0.44615 0.49691 Eigenvectors required to have negative eigenvalues: R10 R6 A23 A9 D12 1 -0.49407 0.43672 -0.17830 -0.16896 -0.16742 D9 D1 R15 R2 R3 1 -0.16222 -0.15240 0.15013 -0.15009 0.14923 RFO step: Lambda0=4.588331006D-08 Lambda=-1.60171579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01219363 RMS(Int)= 0.00048159 Iteration 2 RMS(Cart)= 0.00033029 RMS(Int)= 0.00036378 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00036378 ClnCor: largest displacement from symmetrization is 3.49D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 0.00024 0.00000 0.00071 0.00071 2.03243 R2 2.61561 0.00159 0.00000 0.00799 0.00815 2.62377 R3 2.61561 0.00153 0.00000 0.00789 0.00815 2.62377 R4 2.02609 0.00064 0.00000 0.00369 0.00375 2.02984 R5 2.03023 0.00049 0.00000 0.00262 0.00262 2.03285 R6 3.91512 -0.00082 0.00000 -0.08278 -0.08148 3.83365 R7 4.55848 0.00030 0.00000 -0.02187 -0.02105 4.53742 R8 2.02609 0.00058 0.00000 0.00380 0.00375 2.02984 R9 2.03023 0.00049 0.00000 0.00261 0.00262 2.03285 R10 3.91512 -0.00080 0.00000 -0.08316 -0.08148 3.83365 R11 4.55848 0.00028 0.00000 -0.02214 -0.02105 4.53742 R12 4.55848 0.00042 0.00000 -0.02271 -0.02105 4.53742 R13 2.03172 0.00024 0.00000 0.00073 0.00071 2.03243 R14 2.61561 0.00162 0.00000 0.00795 0.00815 2.62377 R15 2.61561 0.00157 0.00000 0.00797 0.00815 2.62377 R16 2.02609 0.00065 0.00000 0.00375 0.00375 2.02984 R17 2.03023 0.00049 0.00000 0.00261 0.00262 2.03285 R18 2.02609 0.00079 0.00000 0.00315 0.00375 2.02984 R19 2.03023 0.00049 0.00000 0.00265 0.00262 2.03285 A1 2.07117 -0.00021 0.00000 -0.00593 -0.00641 2.06476 A2 2.07117 -0.00014 0.00000 -0.00551 -0.00641 2.06476 A3 2.10602 0.00008 0.00000 -0.00507 -0.00553 2.10049 A4 2.07898 0.00029 0.00000 -0.00347 -0.00449 2.07450 A5 2.08958 -0.00005 0.00000 -0.01121 -0.01175 2.07783 A6 1.75221 0.00043 0.00000 0.02278 0.02290 1.77511 A7 1.54791 0.00073 0.00000 0.02772 0.02809 1.57600 A8 2.00577 -0.00087 0.00000 -0.01813 -0.01900 1.98677 A9 2.11199 0.00043 0.00000 0.02948 0.02905 2.14104 A10 1.73968 0.00046 0.00000 0.01532 0.01519 1.75487 A11 1.48971 0.00009 0.00000 0.00589 0.00586 1.49557 A12 2.07898 0.00027 0.00000 -0.00384 -0.00449 2.07450 A13 2.08958 -0.00004 0.00000 -0.01109 -0.01175 2.07783 A14 1.75221 0.00051 0.00000 0.02359 0.02290 1.77511 A15 2.00577 -0.00093 0.00000 -0.01807 -0.01900 1.98677 A16 1.73968 0.00040 0.00000 0.01500 0.01519 1.75487 A17 2.07117 -0.00020 0.00000 -0.00594 -0.00641 2.06476 A18 2.07117 -0.00019 0.00000 -0.00579 -0.00641 2.06476 A19 2.10602 0.00015 0.00000 -0.00459 -0.00553 2.10049 A20 1.75221 0.00042 0.00000 0.02337 0.02290 1.77511 A21 1.73968 0.00043 0.00000 0.01521 0.01519 1.75487 A22 1.54791 0.00071 0.00000 0.02832 0.02809 1.57600 A23 2.11199 0.00044 0.00000 0.02964 0.02905 2.14104 A24 1.48971 0.00008 0.00000 0.00573 0.00586 1.49557 A25 2.07898 0.00031 0.00000 -0.00379 -0.00449 2.07450 A26 2.08958 -0.00006 0.00000 -0.01130 -0.01175 2.07783 A27 2.00577 -0.00088 0.00000 -0.01803 -0.01900 1.98677 A28 1.75221 0.00032 0.00000 0.02237 0.02290 1.77511 A29 1.65577 0.00050 0.00000 0.02838 0.02907 1.68484 A30 1.73968 0.00048 0.00000 0.01612 0.01519 1.75487 A31 1.54791 0.00061 0.00000 0.02695 0.02809 1.57600 A32 2.11199 0.00052 0.00000 0.02909 0.02905 2.14104 A33 1.48971 0.00016 0.00000 0.00678 0.00586 1.49557 A34 2.07898 -0.00004 0.00000 -0.00337 -0.00449 2.07450 A35 2.08958 -0.00001 0.00000 -0.01157 -0.01175 2.07783 A36 2.00577 -0.00060 0.00000 -0.01777 -0.01900 1.98677 D1 -2.89555 0.00060 0.00000 0.02302 0.02299 -2.87256 D2 -0.26255 -0.00103 0.00000 -0.05332 -0.05305 -0.31560 D3 1.61452 -0.00021 0.00000 -0.02399 -0.02417 1.59035 D4 1.20168 -0.00050 0.00000 -0.02959 -0.02966 1.17202 D5 0.53018 0.00174 0.00000 0.08969 0.08909 0.61926 D6 -3.12000 0.00011 0.00000 0.01335 0.01305 -3.10695 D7 -1.24293 0.00092 0.00000 0.04267 0.04193 -1.20100 D8 -1.65577 0.00064 0.00000 0.03708 0.03644 -1.61934 D9 2.89555 -0.00067 0.00000 -0.02229 -0.02299 2.87256 D10 0.26255 0.00110 0.00000 0.05442 0.05305 0.31560 D11 -1.61452 0.00029 0.00000 0.02491 0.02417 -1.59035 D12 -0.53018 -0.00182 0.00000 -0.08902 -0.08909 -0.61926 D13 3.12000 -0.00005 0.00000 -0.01231 -0.01305 3.10695 D14 1.24293 -0.00086 0.00000 -0.04182 -0.04193 1.20100 D15 0.97539 -0.00044 0.00000 -0.01112 -0.01098 0.96442 D16 3.11977 -0.00022 0.00000 -0.01066 -0.01056 3.10921 D17 3.11977 -0.00021 0.00000 -0.01071 -0.01056 3.10921 D18 -1.01903 0.00001 0.00000 -0.01025 -0.01014 -1.02917 D19 -0.97539 0.00038 0.00000 0.01035 0.01098 -0.96442 D20 1.13307 0.00054 0.00000 0.01902 0.02002 1.15309 D21 -3.11977 0.00013 0.00000 0.01020 0.01056 -3.10921 D22 -3.11977 0.00013 0.00000 0.00966 0.01056 -3.10921 D23 -1.01132 0.00029 0.00000 0.01833 0.01961 -0.99171 D24 1.01903 -0.00013 0.00000 0.00951 0.01014 1.02917 D25 1.61452 -0.00018 0.00000 -0.02386 -0.02417 1.59035 D26 1.20168 -0.00047 0.00000 -0.02950 -0.02966 1.17202 D27 -2.89555 0.00065 0.00000 0.02358 0.02299 -2.87256 D28 -0.26255 -0.00097 0.00000 -0.05340 -0.05305 -0.31560 D29 -1.24293 0.00080 0.00000 0.04213 0.04193 -1.20100 D30 -1.65577 0.00052 0.00000 0.03648 0.03644 -1.61934 D31 0.53018 0.00163 0.00000 0.08957 0.08909 0.61926 D32 -3.12000 0.00002 0.00000 0.01259 0.01305 -3.10695 D33 -1.61452 0.00015 0.00000 0.02376 0.02417 -1.59035 D34 -1.20168 0.00040 0.00000 0.02929 0.02966 -1.17202 D35 2.89555 -0.00062 0.00000 -0.02238 -0.02299 2.87256 D36 0.26255 0.00094 0.00000 0.05364 0.05305 0.31560 D37 1.24293 -0.00084 0.00000 -0.04225 -0.04193 1.20100 D38 1.65577 -0.00059 0.00000 -0.03672 -0.03644 1.61934 D39 -0.53018 -0.00161 0.00000 -0.08839 -0.08909 -0.61926 D40 3.12000 -0.00005 0.00000 -0.01237 -0.01305 3.10695 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.034218 0.001800 NO RMS Displacement 0.012272 0.001200 NO Predicted change in Energy=-8.727893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504121 1.010071 0.000000 2 1 0 -1.942350 0.027886 0.000000 3 6 0 -1.426410 1.696233 -1.204534 4 6 0 -1.426410 1.696233 1.204534 5 1 0 -0.780034 2.551365 -1.273319 6 1 0 -1.521289 1.147879 -2.125140 7 1 0 -0.780034 2.551365 1.273319 8 1 0 -1.521289 1.147879 2.125140 9 6 0 -3.096004 3.413152 0.000000 10 1 0 -2.657774 4.395337 0.000000 11 6 0 -3.173715 2.726990 -1.204534 12 6 0 -3.173715 2.726990 1.204534 13 1 0 -3.820091 1.871858 -1.273319 14 1 0 -3.078836 3.275344 -2.125140 15 1 0 -3.820091 1.871858 1.273319 16 1 0 -3.078836 3.275344 2.125140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075515 0.000000 3 C 1.388438 2.121434 0.000000 4 C 1.388438 2.121434 2.409069 0.000000 5 H 2.126319 3.056185 1.074143 2.699780 0.000000 6 H 2.129673 2.438831 1.075736 3.375859 1.801341 7 H 2.126319 3.056185 2.699780 1.074143 2.546639 8 H 2.129673 2.438831 3.375859 1.075736 3.750834 9 C 2.882515 3.576443 2.680720 2.680720 2.779881 10 H 3.576443 4.425659 3.201925 3.201925 2.923608 11 C 2.680720 3.201925 2.028678 3.149468 2.401101 12 C 2.680720 3.201925 3.149468 2.028678 3.449683 13 H 2.779881 2.923608 2.401101 3.449683 3.115073 14 H 3.482443 4.043983 2.464065 4.038667 2.556215 15 H 2.779881 2.923608 3.449683 2.401101 4.023562 16 H 3.482443 4.043983 4.038667 2.464065 4.166313 6 7 8 9 10 6 H 0.000000 7 H 3.750834 0.000000 8 H 4.250280 1.801341 0.000000 9 C 3.482443 2.779881 3.482443 0.000000 10 H 4.043983 2.923608 4.043983 1.075515 0.000000 11 C 2.464065 3.449683 4.038667 1.388438 2.121434 12 C 4.038667 2.401101 2.464065 1.388438 2.121434 13 H 2.556215 4.023562 4.166313 2.126319 3.056185 14 H 2.636675 4.166313 5.001694 2.129673 2.438831 15 H 4.166313 3.115073 2.556215 2.126319 3.056185 16 H 5.001694 2.556215 2.636675 2.129673 2.438831 11 12 13 14 15 11 C 0.000000 12 C 2.409069 0.000000 13 H 1.074143 2.699780 0.000000 14 H 1.075736 3.375859 1.801341 0.000000 15 H 2.699780 1.074143 2.546639 3.750834 0.000000 16 H 3.375859 1.075736 3.750834 4.250280 1.801341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267038 1.416303 0.000000 2 1 0 -1.265950 1.814934 0.000000 3 6 0 0.267038 0.978557 1.204534 4 6 0 0.267038 0.978557 -1.204534 5 1 0 1.326598 0.816124 1.273319 6 1 0 -0.183272 1.305536 2.125140 7 1 0 1.326598 0.816124 -1.273319 8 1 0 -0.183272 1.305536 -2.125140 9 6 0 0.267038 -1.416303 0.000000 10 1 0 1.265950 -1.814934 0.000000 11 6 0 -0.267038 -0.978557 1.204534 12 6 0 -0.267038 -0.978557 -1.204534 13 1 0 -1.326598 -0.816124 1.273319 14 1 0 0.183272 -1.305536 2.125140 15 1 0 -1.326598 -0.816124 -1.273319 16 1 0 0.183272 -1.305536 -2.125140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5973832 4.0142682 2.4683993 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6457530932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000069 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619299642 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209830 0.000450586 0.000000000 2 1 -0.000090906 -0.000147896 0.000000000 3 6 -0.000585071 -0.000133722 -0.000644679 4 6 -0.000585071 -0.000133722 0.000644679 5 1 -0.000236112 0.000222234 -0.000008819 6 1 -0.000156594 -0.000016395 -0.000185871 7 1 -0.000236112 0.000222234 0.000008819 8 1 -0.000156594 -0.000016395 0.000185871 9 6 -0.000209830 -0.000450586 0.000000000 10 1 0.000090906 0.000147896 0.000000000 11 6 0.000585071 0.000133722 -0.000644679 12 6 0.000585071 0.000133722 0.000644679 13 1 0.000236112 -0.000222234 -0.000008819 14 1 0.000156594 0.000016395 -0.000185871 15 1 0.000236112 -0.000222234 0.000008819 16 1 0.000156594 0.000016395 0.000185871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644679 RMS 0.000299854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657833 RMS 0.000206298 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05787 0.01007 0.01088 0.01325 0.01360 Eigenvalues --- 0.01928 0.02145 0.02251 0.02528 0.02813 Eigenvalues --- 0.02984 0.03189 0.03413 0.03663 0.04344 Eigenvalues --- 0.05697 0.06858 0.06892 0.07062 0.07433 Eigenvalues --- 0.08082 0.10258 0.10324 0.11186 0.13479 Eigenvalues --- 0.13939 0.14273 0.15650 0.28523 0.32459 Eigenvalues --- 0.35280 0.37042 0.37646 0.39019 0.39806 Eigenvalues --- 0.40092 0.40320 0.40448 0.40512 0.40603 Eigenvalues --- 0.44592 0.49716 Eigenvectors required to have negative eigenvalues: R10 R6 A23 A9 D12 1 -0.49535 0.43605 -0.17782 -0.16848 -0.16703 D9 D1 R15 R2 R3 1 -0.16215 -0.15150 0.15033 -0.15021 0.14978 RFO step: Lambda0=8.185161216D-08 Lambda=-4.30320299D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371837 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 ClnCor: largest displacement from symmetrization is 8.71D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03243 0.00017 0.00000 0.00065 0.00065 2.03308 R2 2.62377 0.00065 0.00000 0.00147 0.00151 2.62527 R3 2.62377 0.00064 0.00000 0.00148 0.00151 2.62527 R4 2.02984 0.00017 0.00000 0.00024 0.00024 2.03007 R5 2.03285 0.00018 0.00000 0.00047 0.00047 2.03332 R6 3.83365 -0.00034 0.00000 -0.01409 -0.01381 3.81984 R7 4.53742 -0.00032 0.00000 -0.01484 -0.01486 4.52257 R8 2.02984 0.00022 0.00000 0.00025 0.00024 2.03007 R9 2.03285 0.00018 0.00000 0.00046 0.00047 2.03332 R10 3.83365 -0.00057 0.00000 -0.01406 -0.01381 3.81984 R11 4.53742 -0.00029 0.00000 -0.01516 -0.01486 4.52257 R12 4.53742 -0.00036 0.00000 -0.01542 -0.01486 4.52257 R13 2.03243 0.00017 0.00000 0.00065 0.00065 2.03308 R14 2.62377 0.00066 0.00000 0.00143 0.00151 2.62527 R15 2.62377 0.00065 0.00000 0.00147 0.00151 2.62527 R16 2.02984 0.00017 0.00000 0.00029 0.00024 2.03007 R17 2.03285 0.00018 0.00000 0.00046 0.00047 2.03332 R18 2.02984 0.00004 0.00000 0.00009 0.00024 2.03007 R19 2.03285 0.00018 0.00000 0.00049 0.00047 2.03332 A1 2.06476 -0.00018 0.00000 -0.00216 -0.00211 2.06265 A2 2.06476 -0.00017 0.00000 -0.00205 -0.00211 2.06265 A3 2.10049 0.00036 0.00000 0.00302 0.00305 2.10355 A4 2.07450 -0.00006 0.00000 0.00070 0.00069 2.07518 A5 2.07783 0.00022 0.00000 -0.00059 -0.00058 2.07725 A6 1.77511 -0.00010 0.00000 0.00205 0.00205 1.77715 A7 1.57600 -0.00003 0.00000 0.00330 0.00338 1.57938 A8 1.98677 -0.00007 0.00000 -0.00065 -0.00065 1.98613 A9 2.14104 0.00002 0.00000 -0.00024 -0.00023 2.14080 A10 1.75487 -0.00003 0.00000 0.00036 0.00033 1.75520 A11 1.49557 -0.00010 0.00000 -0.00263 -0.00273 1.49284 A12 2.07450 -0.00009 0.00000 0.00057 0.00069 2.07518 A13 2.07783 0.00020 0.00000 -0.00057 -0.00058 2.07725 A14 1.77511 -0.00003 0.00000 0.00208 0.00205 1.77715 A15 1.98677 -0.00005 0.00000 -0.00048 -0.00065 1.98613 A16 1.75487 -0.00011 0.00000 0.00039 0.00033 1.75520 A17 2.06476 -0.00016 0.00000 -0.00199 -0.00211 2.06265 A18 2.06476 -0.00020 0.00000 -0.00229 -0.00211 2.06265 A19 2.10049 0.00037 0.00000 0.00298 0.00305 2.10355 A20 1.77511 -0.00005 0.00000 0.00218 0.00205 1.77715 A21 1.75487 -0.00003 0.00000 0.00033 0.00033 1.75520 A22 1.57600 0.00003 0.00000 0.00350 0.00338 1.57938 A23 2.14104 0.00000 0.00000 -0.00004 -0.00023 2.14080 A24 1.49557 -0.00009 0.00000 -0.00271 -0.00273 1.49284 A25 2.07450 -0.00008 0.00000 0.00039 0.00069 2.07518 A26 2.07783 0.00021 0.00000 -0.00051 -0.00058 2.07725 A27 1.98677 -0.00006 0.00000 -0.00057 -0.00065 1.98613 A28 1.77511 -0.00004 0.00000 0.00205 0.00205 1.77715 A29 1.68484 -0.00018 0.00000 -0.00115 -0.00154 1.68331 A30 1.75487 -0.00004 0.00000 0.00034 0.00033 1.75520 A31 1.57600 0.00002 0.00000 0.00321 0.00338 1.57938 A32 2.14104 -0.00009 0.00000 0.00025 -0.00023 2.14080 A33 1.49557 -0.00010 0.00000 -0.00274 -0.00273 1.49284 A34 2.07450 -0.00008 0.00000 0.00081 0.00069 2.07518 A35 2.07783 0.00022 0.00000 -0.00083 -0.00058 2.07725 A36 1.98677 0.00000 0.00000 -0.00073 -0.00065 1.98613 D1 -2.87256 -0.00009 0.00000 0.00093 0.00091 -2.87165 D2 -0.31560 0.00007 0.00000 -0.00027 -0.00028 -0.31588 D3 1.59035 0.00005 0.00000 0.00128 0.00123 1.59159 D4 1.17202 -0.00007 0.00000 -0.00142 -0.00150 1.17052 D5 0.61926 -0.00009 0.00000 0.00512 0.00507 0.62433 D6 -3.10695 0.00006 0.00000 0.00393 0.00388 -3.10308 D7 -1.20100 0.00005 0.00000 0.00547 0.00539 -1.19561 D8 -1.61934 -0.00007 0.00000 0.00278 0.00265 -1.61668 D9 2.87256 0.00003 0.00000 -0.00054 -0.00091 2.87165 D10 0.31560 -0.00008 0.00000 0.00049 0.00028 0.31588 D11 -1.59035 0.00000 0.00000 -0.00113 -0.00123 -1.59159 D12 -0.61926 0.00003 0.00000 -0.00476 -0.00507 -0.62433 D13 3.10695 -0.00007 0.00000 -0.00373 -0.00388 3.10308 D14 1.20100 0.00000 0.00000 -0.00535 -0.00539 1.19561 D15 0.96442 -0.00037 0.00000 -0.00503 -0.00498 0.95943 D16 3.10921 -0.00017 0.00000 -0.00468 -0.00475 3.10446 D17 3.10921 -0.00018 0.00000 -0.00481 -0.00475 3.10446 D18 -1.02917 0.00002 0.00000 -0.00446 -0.00452 -1.03370 D19 -0.96442 0.00034 0.00000 0.00484 0.00498 -0.95943 D20 1.15309 0.00019 0.00000 0.00587 0.00576 1.15885 D21 -3.10921 0.00013 0.00000 0.00488 0.00475 -3.10446 D22 -3.10921 0.00017 0.00000 0.00458 0.00475 -3.10446 D23 -0.99171 0.00002 0.00000 0.00560 0.00553 -0.98618 D24 1.02917 -0.00003 0.00000 0.00462 0.00452 1.03370 D25 1.59035 0.00009 0.00000 0.00084 0.00123 1.59159 D26 1.17202 -0.00003 0.00000 -0.00193 -0.00150 1.17052 D27 -2.87256 -0.00004 0.00000 0.00066 0.00091 -2.87165 D28 -0.31560 0.00007 0.00000 -0.00080 -0.00028 -0.31588 D29 -1.20100 0.00009 0.00000 0.00546 0.00539 -1.19561 D30 -1.61934 -0.00003 0.00000 0.00268 0.00265 -1.61668 D31 0.61926 -0.00004 0.00000 0.00528 0.00507 0.62433 D32 -3.10695 0.00007 0.00000 0.00382 0.00388 -3.10308 D33 -1.59035 -0.00008 0.00000 -0.00086 -0.00123 -1.59159 D34 -1.17202 0.00005 0.00000 0.00188 0.00150 -1.17052 D35 2.87256 0.00018 0.00000 -0.00105 -0.00091 2.87165 D36 0.31560 -0.00006 0.00000 0.00056 0.00028 0.31588 D37 1.20100 -0.00008 0.00000 -0.00541 -0.00539 1.19561 D38 1.61934 0.00005 0.00000 -0.00268 -0.00265 1.61668 D39 -0.61926 0.00019 0.00000 -0.00560 -0.00507 -0.62433 D40 3.10695 -0.00006 0.00000 -0.00399 -0.00388 3.10308 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.009910 0.001800 NO RMS Displacement 0.003729 0.001200 NO Predicted change in Energy=-2.145815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504067 1.012395 0.000000 2 1 0 -1.941476 0.029467 0.000000 3 6 0 -1.429905 1.697498 -1.206279 4 6 0 -1.429905 1.697498 1.206279 5 1 0 -0.784310 2.553088 -1.278563 6 1 0 -1.525922 1.147141 -2.125862 7 1 0 -0.784310 2.553088 1.278563 8 1 0 -1.525922 1.147141 2.125862 9 6 0 -3.096058 3.410828 0.000000 10 1 0 -2.658649 4.393756 0.000000 11 6 0 -3.170219 2.725725 -1.206279 12 6 0 -3.170219 2.725725 1.206279 13 1 0 -3.815815 1.870135 -1.278563 14 1 0 -3.074202 3.276082 -2.125862 15 1 0 -3.815815 1.870135 1.278563 16 1 0 -3.074202 3.276082 2.125862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389236 2.121118 0.000000 4 C 1.389236 2.121118 2.412558 0.000000 5 H 2.127559 3.056537 1.074268 2.706154 0.000000 6 H 2.130240 2.437451 1.075986 3.378650 1.801275 7 H 2.127559 3.056537 2.706154 1.074268 2.557127 8 H 2.130240 2.437451 3.378650 1.075986 3.757231 9 C 2.878700 3.573046 2.677064 2.677064 2.777521 10 H 3.573046 4.422822 3.199175 3.199175 2.921631 11 C 2.677064 3.199175 2.021371 3.147440 2.393239 12 C 2.677064 3.199175 3.147440 2.021371 3.449175 13 H 2.777521 2.921631 2.393239 3.449175 3.107483 14 H 3.479784 4.042631 2.457900 4.037177 2.546418 15 H 2.777521 2.921631 3.449175 2.393239 4.024344 16 H 3.479784 4.042631 4.037177 2.457900 4.166106 6 7 8 9 10 6 H 0.000000 7 H 3.757231 0.000000 8 H 4.251723 1.801275 0.000000 9 C 3.479784 2.777521 3.479784 0.000000 10 H 4.042631 2.921631 4.042631 1.075860 0.000000 11 C 2.457900 3.449175 4.037177 1.389236 2.121118 12 C 4.037177 2.393239 2.457900 1.389236 2.121118 13 H 2.546418 4.024344 4.166106 2.127559 3.056537 14 H 2.632407 4.166106 5.000672 2.130240 2.437451 15 H 4.166106 3.107483 2.546418 2.127559 3.056537 16 H 5.000672 2.546418 2.632407 2.130240 2.437451 11 12 13 14 15 11 C 0.000000 12 C 2.412558 0.000000 13 H 1.074268 2.706154 0.000000 14 H 1.075986 3.378650 1.801275 0.000000 15 H 2.706154 1.074268 2.557127 3.757231 0.000000 16 H 3.378650 1.075986 3.757231 4.251723 1.801275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265399 1.414670 0.000000 2 1 0 -1.264247 1.814391 0.000000 3 6 0 0.265399 0.975217 1.206279 4 6 0 0.265399 0.975217 -1.206279 5 1 0 1.324722 0.811927 1.278563 6 1 0 -0.187128 1.302833 2.125862 7 1 0 1.324722 0.811927 -1.278563 8 1 0 -0.187128 1.302833 -2.125862 9 6 0 0.265399 -1.414670 0.000000 10 1 0 1.264247 -1.814391 0.000000 11 6 0 -0.265399 -0.975217 1.206279 12 6 0 -0.265399 -0.975217 -1.206279 13 1 0 -1.324722 -0.811927 1.278563 14 1 0 0.187128 -1.302833 2.125862 15 1 0 -1.324722 -0.811927 -1.278563 16 1 0 0.187128 -1.302833 -2.125862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895976 4.0325217 2.4710543 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7371743654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000029 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322076 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042882 -0.000021297 0.000000000 2 1 0.000029464 -0.000009265 0.000000000 3 6 -0.000060338 0.000033578 -0.000012130 4 6 -0.000060338 0.000033578 0.000012130 5 1 -0.000029034 0.000001113 0.000059632 6 1 -0.000034425 -0.000026970 0.000014686 7 1 -0.000029034 0.000001113 -0.000059632 8 1 -0.000034425 -0.000026970 -0.000014686 9 6 -0.000042882 0.000021297 0.000000000 10 1 -0.000029464 0.000009265 0.000000000 11 6 0.000060338 -0.000033578 -0.000012130 12 6 0.000060338 -0.000033578 0.000012130 13 1 0.000029034 -0.000001113 0.000059632 14 1 0.000034425 0.000026970 0.000014686 15 1 0.000029034 -0.000001113 -0.000059632 16 1 0.000034425 0.000026970 -0.000014686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060338 RMS 0.000032998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066415 RMS 0.000025183 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05786 0.01007 0.01091 0.01167 0.01361 Eigenvalues --- 0.01925 0.02175 0.02250 0.02529 0.02813 Eigenvalues --- 0.02988 0.03199 0.03391 0.03660 0.04298 Eigenvalues --- 0.05691 0.06848 0.06894 0.07074 0.07396 Eigenvalues --- 0.08081 0.10256 0.10343 0.11173 0.13463 Eigenvalues --- 0.13923 0.14287 0.15636 0.28522 0.32459 Eigenvalues --- 0.35278 0.37042 0.37646 0.39018 0.39805 Eigenvalues --- 0.40093 0.40320 0.40448 0.40509 0.40603 Eigenvalues --- 0.44592 0.49729 Eigenvectors required to have negative eigenvalues: R10 R6 A23 A9 D12 1 -0.49596 0.43549 -0.17785 -0.16853 -0.16730 D9 D1 R15 R2 R3 1 -0.16223 -0.15151 0.15042 -0.15026 0.14994 RFO step: Lambda0=1.772187015D-10 Lambda=-1.10278031D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064286 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 3.36D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R2 2.62527 -0.00005 0.00000 0.00007 0.00005 2.62532 R3 2.62527 -0.00005 0.00000 0.00007 0.00005 2.62532 R4 2.03007 0.00000 0.00000 -0.00010 -0.00010 2.02998 R5 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R6 3.81984 -0.00002 0.00000 -0.00212 -0.00221 3.81763 R7 4.52257 -0.00003 0.00000 -0.00252 -0.00259 4.51998 R8 2.03007 0.00001 0.00000 -0.00010 -0.00010 2.02998 R9 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R10 3.81984 -0.00004 0.00000 -0.00208 -0.00221 3.81763 R11 4.52257 -0.00003 0.00000 -0.00250 -0.00259 4.51998 R12 4.52257 -0.00004 0.00000 -0.00248 -0.00259 4.51998 R13 2.03308 0.00000 0.00000 -0.00002 -0.00001 2.03307 R14 2.62527 -0.00005 0.00000 0.00010 0.00005 2.62532 R15 2.62527 -0.00005 0.00000 0.00008 0.00005 2.62532 R16 2.03007 0.00000 0.00000 -0.00010 -0.00010 2.02998 R17 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R18 2.03007 -0.00002 0.00000 -0.00006 -0.00010 2.02998 R19 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 A1 2.06265 0.00002 0.00000 0.00028 0.00026 2.06291 A2 2.06265 0.00002 0.00000 0.00025 0.00026 2.06291 A3 2.10355 -0.00004 0.00000 -0.00065 -0.00066 2.10288 A4 2.07518 -0.00004 0.00000 -0.00057 -0.00056 2.07462 A5 2.07725 -0.00003 0.00000 -0.00023 -0.00024 2.07702 A6 1.77715 0.00002 0.00000 0.00079 0.00079 1.77794 A7 1.57938 -0.00001 0.00000 0.00038 0.00036 1.57973 A8 1.98613 0.00006 0.00000 0.00046 0.00046 1.98659 A9 2.14080 0.00000 0.00000 0.00002 0.00003 2.14083 A10 1.75520 -0.00001 0.00000 0.00011 0.00013 1.75532 A11 1.49284 0.00001 0.00000 0.00018 0.00020 1.49304 A12 2.07518 -0.00005 0.00000 -0.00053 -0.00056 2.07462 A13 2.07725 -0.00002 0.00000 -0.00024 -0.00024 2.07702 A14 1.77715 0.00002 0.00000 0.00072 0.00079 1.77794 A15 1.98613 0.00007 0.00000 0.00047 0.00046 1.98659 A16 1.75520 0.00000 0.00000 0.00013 0.00013 1.75532 A17 2.06265 0.00002 0.00000 0.00026 0.00026 2.06291 A18 2.06265 0.00002 0.00000 0.00028 0.00026 2.06291 A19 2.10355 -0.00005 0.00000 -0.00068 -0.00066 2.10288 A20 1.77715 0.00002 0.00000 0.00074 0.00079 1.77794 A21 1.75520 0.00000 0.00000 0.00011 0.00013 1.75532 A22 1.57938 -0.00002 0.00000 0.00032 0.00036 1.57973 A23 2.14080 0.00001 0.00000 0.00001 0.00003 2.14083 A24 1.49284 0.00001 0.00000 0.00019 0.00020 1.49304 A25 2.07518 -0.00004 0.00000 -0.00052 -0.00056 2.07462 A26 2.07725 -0.00003 0.00000 -0.00023 -0.00024 2.07702 A27 1.98613 0.00006 0.00000 0.00044 0.00046 1.98659 A28 1.77715 0.00003 0.00000 0.00079 0.00079 1.77794 A29 1.68331 -0.00002 0.00000 -0.00016 -0.00033 1.68298 A30 1.75520 -0.00001 0.00000 -0.00001 0.00013 1.75532 A31 1.57938 -0.00001 0.00000 0.00036 0.00036 1.57973 A32 2.14080 -0.00001 0.00000 0.00018 0.00003 2.14083 A33 1.49284 0.00001 0.00000 0.00009 0.00020 1.49304 A34 2.07518 -0.00001 0.00000 -0.00060 -0.00056 2.07462 A35 2.07725 -0.00003 0.00000 -0.00020 -0.00024 2.07702 A36 1.98613 0.00004 0.00000 0.00044 0.00046 1.98659 D1 -2.87165 -0.00001 0.00000 0.00077 0.00077 -2.87088 D2 -0.31588 0.00001 0.00000 0.00030 0.00030 -0.31557 D3 1.59159 0.00001 0.00000 0.00086 0.00088 1.59247 D4 1.17052 0.00002 0.00000 0.00073 0.00074 1.17126 D5 0.62433 0.00001 0.00000 0.00109 0.00114 0.62547 D6 -3.10308 0.00002 0.00000 0.00062 0.00067 -3.10241 D7 -1.19561 0.00002 0.00000 0.00118 0.00124 -1.19437 D8 -1.61668 0.00003 0.00000 0.00104 0.00110 -1.61558 D9 2.87165 0.00000 0.00000 -0.00076 -0.00077 2.87088 D10 0.31588 -0.00001 0.00000 -0.00036 -0.00030 0.31557 D11 -1.59159 -0.00002 0.00000 -0.00089 -0.00088 -1.59247 D12 -0.62433 -0.00001 0.00000 -0.00107 -0.00114 -0.62547 D13 3.10308 -0.00002 0.00000 -0.00067 -0.00067 3.10241 D14 1.19561 -0.00003 0.00000 -0.00121 -0.00124 1.19437 D15 0.95943 0.00004 0.00000 0.00010 0.00009 0.95953 D16 3.10446 0.00002 0.00000 0.00017 0.00016 3.10463 D17 3.10446 0.00002 0.00000 0.00018 0.00016 3.10463 D18 -1.03370 -0.00001 0.00000 0.00024 0.00023 -1.03346 D19 -0.95943 -0.00003 0.00000 -0.00013 -0.00009 -0.95953 D20 1.15885 -0.00004 0.00000 -0.00061 -0.00059 1.15826 D21 -3.10446 0.00000 0.00000 -0.00019 -0.00016 -3.10463 D22 -3.10446 -0.00001 0.00000 -0.00018 -0.00016 -3.10463 D23 -0.98618 -0.00002 0.00000 -0.00066 -0.00066 -0.98684 D24 1.03370 0.00001 0.00000 -0.00024 -0.00023 1.03346 D25 1.59159 0.00001 0.00000 0.00082 0.00088 1.59247 D26 1.17052 0.00002 0.00000 0.00069 0.00074 1.17126 D27 -2.87165 -0.00001 0.00000 0.00069 0.00077 -2.87088 D28 -0.31588 0.00001 0.00000 0.00029 0.00030 -0.31557 D29 -1.19561 0.00002 0.00000 0.00121 0.00124 -1.19437 D30 -1.61668 0.00003 0.00000 0.00108 0.00110 -1.61558 D31 0.62433 0.00001 0.00000 0.00109 0.00114 0.62547 D32 -3.10308 0.00002 0.00000 0.00068 0.00067 -3.10241 D33 -1.59159 -0.00001 0.00000 -0.00077 -0.00088 -1.59247 D34 -1.17052 -0.00001 0.00000 -0.00065 -0.00074 -1.17126 D35 2.87165 0.00001 0.00000 -0.00086 -0.00077 2.87088 D36 0.31588 -0.00001 0.00000 -0.00034 -0.00030 0.31557 D37 1.19561 -0.00002 0.00000 -0.00117 -0.00124 1.19437 D38 1.61668 -0.00003 0.00000 -0.00105 -0.00110 1.61558 D39 -0.62433 0.00000 0.00000 -0.00126 -0.00114 -0.62547 D40 3.10308 -0.00002 0.00000 -0.00074 -0.00067 3.10241 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001742 0.001800 YES RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-5.453983D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,6) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0214 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3932 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,8) 1.076 -DE/DX = 0.0 ! ! R10 R(4,12) 2.0214 -DE/DX = 0.0 ! ! R11 R(5,11) 2.3932 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3932 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = -0.0001 ! ! R15 R(9,12) 1.3892 -DE/DX = -0.0001 ! ! R16 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R17 R(11,14) 1.076 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1809 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1809 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5243 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8993 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0179 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8233 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.4916 -DE/DX = 0.0 ! ! A8 A(5,3,6) 113.7967 -DE/DX = 0.0001 ! ! A9 A(5,3,13) 122.6591 -DE/DX = 0.0 ! ! A10 A(6,3,11) 100.5653 -DE/DX = 0.0 ! ! A11 A(6,3,13) 85.5333 -DE/DX = 0.0 ! ! A12 A(1,4,7) 118.8993 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0179 -DE/DX = 0.0 ! ! A14 A(1,4,12) 101.8233 -DE/DX = 0.0 ! ! A15 A(7,4,8) 113.7967 -DE/DX = 0.0001 ! ! A16 A(8,4,12) 100.5653 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1809 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.1809 -DE/DX = 0.0 ! ! A19 A(11,9,12) 120.5243 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.8233 -DE/DX = 0.0 ! ! A21 A(3,11,14) 100.5653 -DE/DX = 0.0 ! ! A22 A(5,11,9) 90.4916 -DE/DX = 0.0 ! ! A23 A(5,11,13) 122.6591 -DE/DX = 0.0 ! ! A24 A(5,11,14) 85.5333 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8993 -DE/DX = 0.0 ! ! A26 A(9,11,14) 119.0179 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.7967 -DE/DX = 0.0001 ! ! A28 A(4,12,9) 101.8233 -DE/DX = 0.0 ! ! A29 A(4,12,15) 96.4464 -DE/DX = 0.0 ! ! A30 A(4,12,16) 100.5653 -DE/DX = 0.0 ! ! A31 A(7,12,9) 90.4916 -DE/DX = 0.0 ! ! A32 A(7,12,15) 122.6591 -DE/DX = 0.0 ! ! A33 A(7,12,16) 85.5333 -DE/DX = 0.0 ! ! A34 A(9,12,15) 118.8993 -DE/DX = 0.0 ! ! A35 A(9,12,16) 119.0179 -DE/DX = 0.0 ! ! A36 A(15,12,16) 113.7967 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.5335 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.0983 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.1914 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) 67.0658 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) 35.7716 -DE/DX = 0.0 ! ! D6 D(4,1,3,6) -177.7933 -DE/DX = 0.0 ! ! D7 D(4,1,3,11) -68.5036 -DE/DX = 0.0 ! ! D8 D(4,1,3,13) -92.6292 -DE/DX = 0.0 ! ! D9 D(2,1,4,7) 164.5335 -DE/DX = 0.0 ! ! D10 D(2,1,4,8) 18.0983 -DE/DX = 0.0 ! ! D11 D(2,1,4,12) -91.1914 -DE/DX = 0.0 ! ! D12 D(3,1,4,7) -35.7716 -DE/DX = 0.0 ! ! D13 D(3,1,4,8) 177.7933 -DE/DX = 0.0 ! ! D14 D(3,1,4,12) 68.5036 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) 54.9716 -DE/DX = 0.0 ! ! D16 D(1,3,11,14) 177.8726 -DE/DX = 0.0 ! ! D17 D(6,3,11,9) 177.8726 -DE/DX = 0.0 ! ! D18 D(6,3,11,14) -59.2264 -DE/DX = 0.0 ! ! D19 D(1,4,12,9) -54.9716 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) 66.397 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -177.8726 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) -177.8726 -DE/DX = 0.0 ! ! D23 D(8,4,12,15) -56.504 -DE/DX = 0.0 ! ! D24 D(8,4,12,16) 59.2264 -DE/DX = 0.0 ! ! D25 D(10,9,11,3) 91.1914 -DE/DX = 0.0 ! ! D26 D(10,9,11,5) 67.0658 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -164.5335 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) -18.0983 -DE/DX = 0.0 ! ! D29 D(12,9,11,3) -68.5036 -DE/DX = 0.0 ! ! D30 D(12,9,11,5) -92.6292 -DE/DX = 0.0 ! ! D31 D(12,9,11,13) 35.7716 -DE/DX = 0.0 ! ! D32 D(12,9,11,14) -177.7933 -DE/DX = 0.0 ! ! D33 D(10,9,12,4) -91.1914 -DE/DX = 0.0 ! ! D34 D(10,9,12,7) -67.0658 -DE/DX = 0.0 ! ! D35 D(10,9,12,15) 164.5335 -DE/DX = 0.0 ! ! D36 D(10,9,12,16) 18.0983 -DE/DX = 0.0 ! ! D37 D(11,9,12,4) 68.5036 -DE/DX = 0.0 ! ! D38 D(11,9,12,7) 92.6292 -DE/DX = 0.0 ! ! D39 D(11,9,12,15) -35.7716 -DE/DX = 0.0 ! ! D40 D(11,9,12,16) 177.7933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504067 1.012395 0.000000 2 1 0 -1.941476 0.029467 0.000000 3 6 0 -1.429905 1.697498 -1.206279 4 6 0 -1.429905 1.697498 1.206279 5 1 0 -0.784310 2.553088 -1.278563 6 1 0 -1.525922 1.147141 -2.125862 7 1 0 -0.784310 2.553088 1.278563 8 1 0 -1.525922 1.147141 2.125862 9 6 0 -3.096058 3.410828 0.000000 10 1 0 -2.658649 4.393756 0.000000 11 6 0 -3.170219 2.725725 -1.206279 12 6 0 -3.170219 2.725725 1.206279 13 1 0 -3.815815 1.870135 -1.278563 14 1 0 -3.074202 3.276082 -2.125862 15 1 0 -3.815815 1.870135 1.278563 16 1 0 -3.074202 3.276082 2.125862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389236 2.121118 0.000000 4 C 1.389236 2.121118 2.412558 0.000000 5 H 2.127559 3.056537 1.074268 2.706154 0.000000 6 H 2.130240 2.437451 1.075986 3.378650 1.801275 7 H 2.127559 3.056537 2.706154 1.074268 2.557127 8 H 2.130240 2.437451 3.378650 1.075986 3.757231 9 C 2.878700 3.573046 2.677064 2.677064 2.777521 10 H 3.573046 4.422822 3.199175 3.199175 2.921631 11 C 2.677064 3.199175 2.021371 3.147440 2.393239 12 C 2.677064 3.199175 3.147440 2.021371 3.449175 13 H 2.777521 2.921631 2.393239 3.449175 3.107483 14 H 3.479784 4.042631 2.457900 4.037177 2.546418 15 H 2.777521 2.921631 3.449175 2.393239 4.024344 16 H 3.479784 4.042631 4.037177 2.457900 4.166106 6 7 8 9 10 6 H 0.000000 7 H 3.757231 0.000000 8 H 4.251723 1.801275 0.000000 9 C 3.479784 2.777521 3.479784 0.000000 10 H 4.042631 2.921631 4.042631 1.075860 0.000000 11 C 2.457900 3.449175 4.037177 1.389236 2.121118 12 C 4.037177 2.393239 2.457900 1.389236 2.121118 13 H 2.546418 4.024344 4.166106 2.127559 3.056537 14 H 2.632407 4.166106 5.000672 2.130240 2.437451 15 H 4.166106 3.107483 2.546418 2.127559 3.056537 16 H 5.000672 2.546418 2.632407 2.130240 2.437451 11 12 13 14 15 11 C 0.000000 12 C 2.412558 0.000000 13 H 1.074268 2.706154 0.000000 14 H 1.075986 3.378650 1.801275 0.000000 15 H 2.706154 1.074268 2.557127 3.757231 0.000000 16 H 3.378650 1.075986 3.757231 4.251723 1.801275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265399 1.414670 0.000000 2 1 0 -1.264247 1.814391 0.000000 3 6 0 0.265399 0.975217 1.206279 4 6 0 0.265399 0.975217 -1.206279 5 1 0 1.324722 0.811927 1.278563 6 1 0 -0.187128 1.302833 2.125862 7 1 0 1.324722 0.811927 -1.278563 8 1 0 -0.187128 1.302833 -2.125862 9 6 0 0.265399 -1.414670 0.000000 10 1 0 1.264247 -1.814391 0.000000 11 6 0 -0.265399 -0.975217 1.206279 12 6 0 -0.265399 -0.975217 -1.206279 13 1 0 -1.324722 -0.811927 1.278563 14 1 0 0.187128 -1.302833 2.125862 15 1 0 -1.324722 -0.811927 -1.278563 16 1 0 0.187128 -1.302833 -2.125862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895976 4.0325217 2.4710543 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10046 -1.03226 -0.95514 -0.87209 Alpha occ. eigenvalues -- -0.76457 -0.74767 -0.65464 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57230 -0.52884 -0.50783 -0.50747 -0.50305 Alpha occ. eigenvalues -- -0.47902 -0.33694 -0.28115 Alpha virt. eigenvalues -- 0.14430 0.20649 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33100 0.34090 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38813 0.41869 0.53036 0.53979 Alpha virt. eigenvalues -- 0.57320 0.57367 0.87987 0.88831 0.89362 Alpha virt. eigenvalues -- 0.93607 0.97935 0.98268 1.06966 1.07134 Alpha virt. eigenvalues -- 1.07489 1.09170 1.12130 1.14687 1.20022 Alpha virt. eigenvalues -- 1.26120 1.28958 1.29573 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34289 1.38372 1.40633 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45981 1.48838 1.61253 1.62766 1.67636 Alpha virt. eigenvalues -- 1.77678 1.95775 2.00082 2.28220 2.30754 Alpha virt. eigenvalues -- 2.75329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303477 0.407683 0.438537 0.438537 -0.049698 -0.044480 2 H 0.407683 0.468748 -0.042389 -0.042389 0.002274 -0.002379 3 C 0.438537 -0.042389 5.372616 -0.112755 0.397056 0.387641 4 C 0.438537 -0.042389 -0.112755 5.372616 0.000550 0.003382 5 H -0.049698 0.002274 0.397056 0.000550 0.474406 -0.024111 6 H -0.044480 -0.002379 0.387641 0.003382 -0.024111 0.471781 7 H -0.049698 0.002274 0.000550 0.397056 0.001852 -0.000041 8 H -0.044480 -0.002379 0.003382 0.387641 -0.000041 -0.000062 9 C -0.052723 0.000012 -0.055734 -0.055734 -0.006361 0.001080 10 H 0.000012 0.000004 0.000218 0.000218 0.000398 -0.000016 11 C -0.055734 0.000218 0.093373 -0.018433 -0.020925 -0.010517 12 C -0.055734 0.000218 -0.018433 0.093373 0.000459 0.000186 13 H -0.006361 0.000398 -0.020925 0.000459 0.000955 -0.000560 14 H 0.001080 -0.000016 -0.010517 0.000186 -0.000560 -0.000290 15 H -0.006361 0.000398 0.000459 -0.020925 -0.000005 -0.000011 16 H 0.001080 -0.000016 0.000186 -0.010517 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049698 -0.044480 -0.052723 0.000012 -0.055734 -0.055734 2 H 0.002274 -0.002379 0.000012 0.000004 0.000218 0.000218 3 C 0.000550 0.003382 -0.055734 0.000218 0.093373 -0.018433 4 C 0.397056 0.387641 -0.055734 0.000218 -0.018433 0.093373 5 H 0.001852 -0.000041 -0.006361 0.000398 -0.020925 0.000459 6 H -0.000041 -0.000062 0.001080 -0.000016 -0.010517 0.000186 7 H 0.474406 -0.024111 -0.006361 0.000398 0.000459 -0.020925 8 H -0.024111 0.471781 0.001080 -0.000016 0.000186 -0.010517 9 C -0.006361 0.001080 5.303477 0.407683 0.438537 0.438537 10 H 0.000398 -0.000016 0.407683 0.468748 -0.042389 -0.042389 11 C 0.000459 0.000186 0.438537 -0.042389 5.372616 -0.112755 12 C -0.020925 -0.010517 0.438537 -0.042389 -0.112755 5.372616 13 H -0.000005 -0.000011 -0.049698 0.002274 0.397056 0.000550 14 H -0.000011 0.000000 -0.044480 -0.002379 0.387641 0.003382 15 H 0.000955 -0.000560 -0.049698 0.002274 0.000550 0.397056 16 H -0.000560 -0.000290 -0.044480 -0.002379 0.003382 0.387641 13 14 15 16 1 C -0.006361 0.001080 -0.006361 0.001080 2 H 0.000398 -0.000016 0.000398 -0.000016 3 C -0.020925 -0.010517 0.000459 0.000186 4 C 0.000459 0.000186 -0.020925 -0.010517 5 H 0.000955 -0.000560 -0.000005 -0.000011 6 H -0.000560 -0.000290 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000955 -0.000560 8 H -0.000011 0.000000 -0.000560 -0.000290 9 C -0.049698 -0.044480 -0.049698 -0.044480 10 H 0.002274 -0.002379 0.002274 -0.002379 11 C 0.397056 0.387641 0.000550 0.003382 12 C 0.000550 0.003382 0.397056 0.387641 13 H 0.474406 -0.024111 0.001852 -0.000041 14 H -0.024111 0.471781 -0.000041 -0.000062 15 H 0.001852 -0.000041 0.474406 -0.024111 16 H -0.000041 -0.000062 -0.024111 0.471781 Mulliken charges: 1 1 C -0.225136 2 H 0.207344 3 C -0.433266 4 C -0.433266 5 H 0.223764 6 H 0.218398 7 H 0.223764 8 H 0.218398 9 C -0.225136 10 H 0.207344 11 C -0.433266 12 C -0.433266 13 H 0.223764 14 H 0.218398 15 H 0.223764 16 H 0.218398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017792 3 C 0.008896 4 C 0.008896 9 C -0.017792 11 C 0.008896 12 C 0.008896 Electronic spatial extent (au): = 570.0038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9104 YY= -44.3404 ZZ= -35.6380 XY= -2.0856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0526 YY= -5.3775 ZZ= 3.3250 XY= -2.0856 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6271 YYYY= -404.2793 ZZZZ= -308.2603 XXXY= -3.8436 XXXZ= 0.0000 YYYX= -14.8399 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6703 XXZZ= -68.9035 YYZZ= -111.4179 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3922 N-N= 2.317371743654D+02 E-N=-1.001814290239D+03 KE= 2.312254972046D+02 Symmetry AG KE= 7.470540513799D+01 Symmetry BG KE= 3.950848419991D+01 Symmetry AU KE= 4.131845220985D+01 Symmetry BU KE= 7.569315565686D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RHF|3-21G|C6H10|MKN112|15-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-1.5040665428,1.0123951934, 0.|H,-1.9414759538,0.0294673079,0.|C,-1.4299054023,1.6974984681,-1.206 278963|C,-1.4299054023,1.6974984681,1.206278963|H,-0.7843095334,2.5530 879003,-1.2785633844|H,-1.5259221193,1.1471406644,-2.1258617057|H,-0.7 843095334,2.5530879003,1.2785633844|H,-1.5259221193,1.1471406644,2.125 8617057|C,-3.0960579772,3.4108279066,0.|H,-2.6586485662,4.3937557921,0 .|C,-3.1702191177,2.7257246319,-1.206278963|C,-3.1702191177,2.72572463 19,1.206278963|H,-3.8158149866,1.8701351997,-1.2785633844|H,-3.0742024 007,3.2760824356,-2.1258617057|H,-3.8158149866,1.8701351997,1.27856338 44|H,-3.0742024007,3.2760824356,2.1258617057||Version=EM64W-G09RevD.01 |State=1-AG|HF=-231.6193221|RMSD=8.124e-009|RMSF=3.300e-005|Dipole=0., 0.,0.|Quadrupole=-2.7088784,0.2368483,2.4720301,2.8042428,0.,0.|PG=C02 H [SGH(C2H2),X(C4H8)]||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:05:51 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_b.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5040665428,1.0123951934,0. H,0,-1.9414759538,0.0294673079,0. C,0,-1.4299054023,1.6974984681,-1.206278963 C,0,-1.4299054023,1.6974984681,1.206278963 H,0,-0.7843095334,2.5530879003,-1.2785633844 H,0,-1.5259221193,1.1471406644,-2.1258617057 H,0,-0.7843095334,2.5530879003,1.2785633844 H,0,-1.5259221193,1.1471406644,2.1258617057 C,0,-3.0960579772,3.4108279066,0. H,0,-2.6586485662,4.3937557921,0. C,0,-3.1702191177,2.7257246319,-1.206278963 C,0,-3.1702191177,2.7257246319,1.206278963 H,0,-3.8158149866,1.8701351997,-1.2785633844 H,0,-3.0742024007,3.2760824356,-2.1258617057 H,0,-3.8158149866,1.8701351997,1.2785633844 H,0,-3.0742024007,3.2760824356,2.1258617057 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0214 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3932 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.0214 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.3932 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3932 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1809 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1809 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5243 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 118.8993 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 119.0179 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8233 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 90.4916 calculate D2E/DX2 analytically ! ! A8 A(5,3,6) 113.7967 calculate D2E/DX2 analytically ! ! A9 A(5,3,13) 122.6591 calculate D2E/DX2 analytically ! ! A10 A(6,3,11) 100.5653 calculate D2E/DX2 analytically ! ! A11 A(6,3,13) 85.5333 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 118.8993 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0179 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 101.8233 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 113.7967 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 100.5653 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1809 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 118.1809 calculate D2E/DX2 analytically ! ! A19 A(11,9,12) 120.5243 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 101.8233 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 100.5653 calculate D2E/DX2 analytically ! ! A22 A(5,11,9) 90.4916 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 122.6591 calculate D2E/DX2 analytically ! ! A24 A(5,11,14) 85.5333 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8993 calculate D2E/DX2 analytically ! ! A26 A(9,11,14) 119.0179 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 113.7967 calculate D2E/DX2 analytically ! ! A28 A(4,12,9) 101.8233 calculate D2E/DX2 analytically ! ! A29 A(4,12,15) 96.4464 calculate D2E/DX2 analytically ! ! A30 A(4,12,16) 100.5653 calculate D2E/DX2 analytically ! ! A31 A(7,12,9) 90.4916 calculate D2E/DX2 analytically ! ! A32 A(7,12,15) 122.6591 calculate D2E/DX2 analytically ! ! A33 A(7,12,16) 85.5333 calculate D2E/DX2 analytically ! ! A34 A(9,12,15) 118.8993 calculate D2E/DX2 analytically ! ! A35 A(9,12,16) 119.0179 calculate D2E/DX2 analytically ! ! A36 A(15,12,16) 113.7967 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -164.5335 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -18.0983 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.1914 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) 67.0658 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,5) 35.7716 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,6) -177.7933 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,11) -68.5036 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,13) -92.6292 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,7) 164.5335 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) 18.0983 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,12) -91.1914 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,7) -35.7716 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,8) 177.7933 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,12) 68.5036 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) 54.9716 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,14) 177.8726 calculate D2E/DX2 analytically ! ! D17 D(6,3,11,9) 177.8726 calculate D2E/DX2 analytically ! ! D18 D(6,3,11,14) -59.2264 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,9) -54.9716 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,15) 66.397 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) -177.8726 calculate D2E/DX2 analytically ! ! D22 D(8,4,12,9) -177.8726 calculate D2E/DX2 analytically ! ! D23 D(8,4,12,15) -56.504 calculate D2E/DX2 analytically ! ! D24 D(8,4,12,16) 59.2264 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,3) 91.1914 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,5) 67.0658 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -164.5335 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) -18.0983 calculate D2E/DX2 analytically ! ! D29 D(12,9,11,3) -68.5036 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,5) -92.6292 calculate D2E/DX2 analytically ! ! D31 D(12,9,11,13) 35.7716 calculate D2E/DX2 analytically ! ! D32 D(12,9,11,14) -177.7933 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,4) -91.1914 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,7) -67.0658 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,15) 164.5335 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,16) 18.0983 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,4) 68.5036 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,7) 92.6292 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,15) -35.7716 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,16) 177.7933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504067 1.012395 0.000000 2 1 0 -1.941476 0.029467 0.000000 3 6 0 -1.429905 1.697498 -1.206279 4 6 0 -1.429905 1.697498 1.206279 5 1 0 -0.784310 2.553088 -1.278563 6 1 0 -1.525922 1.147141 -2.125862 7 1 0 -0.784310 2.553088 1.278563 8 1 0 -1.525922 1.147141 2.125862 9 6 0 -3.096058 3.410828 0.000000 10 1 0 -2.658649 4.393756 0.000000 11 6 0 -3.170219 2.725725 -1.206279 12 6 0 -3.170219 2.725725 1.206279 13 1 0 -3.815815 1.870135 -1.278563 14 1 0 -3.074202 3.276082 -2.125862 15 1 0 -3.815815 1.870135 1.278563 16 1 0 -3.074202 3.276082 2.125862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389236 2.121118 0.000000 4 C 1.389236 2.121118 2.412558 0.000000 5 H 2.127559 3.056537 1.074268 2.706154 0.000000 6 H 2.130240 2.437451 1.075986 3.378650 1.801275 7 H 2.127559 3.056537 2.706154 1.074268 2.557127 8 H 2.130240 2.437451 3.378650 1.075986 3.757231 9 C 2.878700 3.573046 2.677064 2.677064 2.777521 10 H 3.573046 4.422822 3.199175 3.199175 2.921631 11 C 2.677064 3.199175 2.021371 3.147440 2.393239 12 C 2.677064 3.199175 3.147440 2.021371 3.449175 13 H 2.777521 2.921631 2.393239 3.449175 3.107483 14 H 3.479784 4.042631 2.457900 4.037177 2.546418 15 H 2.777521 2.921631 3.449175 2.393239 4.024344 16 H 3.479784 4.042631 4.037177 2.457900 4.166106 6 7 8 9 10 6 H 0.000000 7 H 3.757231 0.000000 8 H 4.251723 1.801275 0.000000 9 C 3.479784 2.777521 3.479784 0.000000 10 H 4.042631 2.921631 4.042631 1.075860 0.000000 11 C 2.457900 3.449175 4.037177 1.389236 2.121118 12 C 4.037177 2.393239 2.457900 1.389236 2.121118 13 H 2.546418 4.024344 4.166106 2.127559 3.056537 14 H 2.632407 4.166106 5.000672 2.130240 2.437451 15 H 4.166106 3.107483 2.546418 2.127559 3.056537 16 H 5.000672 2.546418 2.632407 2.130240 2.437451 11 12 13 14 15 11 C 0.000000 12 C 2.412558 0.000000 13 H 1.074268 2.706154 0.000000 14 H 1.075986 3.378650 1.801275 0.000000 15 H 2.706154 1.074268 2.557127 3.757231 0.000000 16 H 3.378650 1.075986 3.757231 4.251723 1.801275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265399 1.414670 0.000000 2 1 0 -1.264247 1.814391 0.000000 3 6 0 0.265399 0.975217 1.206279 4 6 0 0.265399 0.975217 -1.206279 5 1 0 1.324722 0.811927 1.278563 6 1 0 -0.187128 1.302833 2.125862 7 1 0 1.324722 0.811927 -1.278563 8 1 0 -0.187128 1.302833 -2.125862 9 6 0 0.265399 -1.414670 0.000000 10 1 0 1.264247 -1.814391 0.000000 11 6 0 -0.265399 -0.975217 1.206279 12 6 0 -0.265399 -0.975217 -1.206279 13 1 0 -1.324722 -0.811927 1.278563 14 1 0 0.187128 -1.302833 2.125862 15 1 0 -1.324722 -0.811927 -1.278563 16 1 0 0.187128 -1.302833 -2.125862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895976 4.0325217 2.4710543 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7371743654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322076 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.73D+01 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.02D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.24D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.70D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-12 6.78D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.09D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.98D-02 1.25D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.39D-03 3.91D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.73D-04 2.98D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.56D-06 1.94D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.04D-08 2.49D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.47D-10 2.61D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.81D-12 3.80D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.95D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.63 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10046 -1.03226 -0.95514 -0.87209 Alpha occ. eigenvalues -- -0.76457 -0.74767 -0.65464 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57230 -0.52884 -0.50783 -0.50747 -0.50305 Alpha occ. eigenvalues -- -0.47902 -0.33694 -0.28115 Alpha virt. eigenvalues -- 0.14430 0.20649 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33100 0.34090 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38813 0.41869 0.53036 0.53979 Alpha virt. eigenvalues -- 0.57320 0.57367 0.87987 0.88831 0.89362 Alpha virt. eigenvalues -- 0.93607 0.97935 0.98268 1.06966 1.07134 Alpha virt. eigenvalues -- 1.07489 1.09170 1.12130 1.14687 1.20022 Alpha virt. eigenvalues -- 1.26120 1.28958 1.29573 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34289 1.38372 1.40633 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45981 1.48838 1.61253 1.62766 1.67636 Alpha virt. eigenvalues -- 1.77678 1.95775 2.00082 2.28220 2.30754 Alpha virt. eigenvalues -- 2.75329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303477 0.407683 0.438537 0.438537 -0.049698 -0.044480 2 H 0.407683 0.468748 -0.042389 -0.042389 0.002274 -0.002379 3 C 0.438537 -0.042389 5.372616 -0.112755 0.397056 0.387641 4 C 0.438537 -0.042389 -0.112755 5.372616 0.000550 0.003382 5 H -0.049698 0.002274 0.397056 0.000550 0.474406 -0.024111 6 H -0.044480 -0.002379 0.387641 0.003382 -0.024111 0.471781 7 H -0.049698 0.002274 0.000550 0.397056 0.001852 -0.000041 8 H -0.044480 -0.002379 0.003382 0.387641 -0.000041 -0.000062 9 C -0.052723 0.000012 -0.055734 -0.055734 -0.006361 0.001080 10 H 0.000012 0.000004 0.000218 0.000218 0.000398 -0.000016 11 C -0.055734 0.000218 0.093373 -0.018433 -0.020925 -0.010517 12 C -0.055734 0.000218 -0.018433 0.093373 0.000459 0.000186 13 H -0.006361 0.000398 -0.020925 0.000459 0.000955 -0.000560 14 H 0.001080 -0.000016 -0.010517 0.000186 -0.000560 -0.000290 15 H -0.006361 0.000398 0.000459 -0.020925 -0.000005 -0.000011 16 H 0.001080 -0.000016 0.000186 -0.010517 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049698 -0.044480 -0.052723 0.000012 -0.055734 -0.055734 2 H 0.002274 -0.002379 0.000012 0.000004 0.000218 0.000218 3 C 0.000550 0.003382 -0.055734 0.000218 0.093373 -0.018433 4 C 0.397056 0.387641 -0.055734 0.000218 -0.018433 0.093373 5 H 0.001852 -0.000041 -0.006361 0.000398 -0.020925 0.000459 6 H -0.000041 -0.000062 0.001080 -0.000016 -0.010517 0.000186 7 H 0.474406 -0.024111 -0.006361 0.000398 0.000459 -0.020925 8 H -0.024111 0.471781 0.001080 -0.000016 0.000186 -0.010517 9 C -0.006361 0.001080 5.303477 0.407683 0.438537 0.438537 10 H 0.000398 -0.000016 0.407683 0.468748 -0.042389 -0.042389 11 C 0.000459 0.000186 0.438537 -0.042389 5.372616 -0.112755 12 C -0.020925 -0.010517 0.438537 -0.042389 -0.112755 5.372616 13 H -0.000005 -0.000011 -0.049698 0.002274 0.397056 0.000550 14 H -0.000011 0.000000 -0.044480 -0.002379 0.387641 0.003382 15 H 0.000955 -0.000560 -0.049698 0.002274 0.000550 0.397056 16 H -0.000560 -0.000290 -0.044480 -0.002379 0.003382 0.387641 13 14 15 16 1 C -0.006361 0.001080 -0.006361 0.001080 2 H 0.000398 -0.000016 0.000398 -0.000016 3 C -0.020925 -0.010517 0.000459 0.000186 4 C 0.000459 0.000186 -0.020925 -0.010517 5 H 0.000955 -0.000560 -0.000005 -0.000011 6 H -0.000560 -0.000290 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000955 -0.000560 8 H -0.000011 0.000000 -0.000560 -0.000290 9 C -0.049698 -0.044480 -0.049698 -0.044480 10 H 0.002274 -0.002379 0.002274 -0.002379 11 C 0.397056 0.387641 0.000550 0.003382 12 C 0.000550 0.003382 0.397056 0.387641 13 H 0.474406 -0.024111 0.001852 -0.000041 14 H -0.024111 0.471781 -0.000041 -0.000062 15 H 0.001852 -0.000041 0.474406 -0.024111 16 H -0.000041 -0.000062 -0.024111 0.471781 Mulliken charges: 1 1 C -0.225136 2 H 0.207344 3 C -0.433266 4 C -0.433266 5 H 0.223764 6 H 0.218398 7 H 0.223764 8 H 0.218398 9 C -0.225136 10 H 0.207344 11 C -0.433266 12 C -0.433266 13 H 0.223764 14 H 0.218398 15 H 0.223764 16 H 0.218398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017792 3 C 0.008896 4 C 0.008896 9 C -0.017792 11 C 0.008896 12 C 0.008896 APT charges: 1 1 C -0.212355 2 H 0.027407 3 C 0.084229 4 C 0.084229 5 H -0.009734 6 H 0.017979 7 H -0.009734 8 H 0.017979 9 C -0.212355 10 H 0.027407 11 C 0.084229 12 C 0.084229 13 H -0.009734 14 H 0.017979 15 H -0.009734 16 H 0.017979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184948 3 C 0.092474 4 C 0.092474 9 C -0.184948 11 C 0.092474 12 C 0.092474 Electronic spatial extent (au): = 570.0038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9104 YY= -44.3404 ZZ= -35.6380 XY= -2.0856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0526 YY= -5.3775 ZZ= 3.3250 XY= -2.0856 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6271 YYYY= -404.2793 ZZZZ= -308.2603 XXXY= -3.8436 XXXZ= 0.0000 YYYX= -14.8399 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6703 XXZZ= -68.9035 YYZZ= -111.4179 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3922 N-N= 2.317371743654D+02 E-N=-1.001814290268D+03 KE= 2.312254972189D+02 Symmetry AG KE= 7.470540513830D+01 Symmetry BG KE= 3.950848420145D+01 Symmetry AU KE= 4.131845220780D+01 Symmetry BU KE= 7.569315567135D+01 Exact polarizability: 49.684 -5.648 64.246 0.000 0.000 70.969 Approx polarizability: 45.762 -7.219 63.962 0.000 0.000 69.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7803 -0.0012 -0.0011 0.0007 4.4721 5.4300 Low frequencies --- 8.8373 209.7298 395.5595 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4512520 8.0338022 2.5574191 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000005 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 AU AU AG Frequencies -- -817.7803 209.7298 395.5595 Red. masses -- 9.8961 2.2194 6.7646 Frc consts -- 3.8993 0.0575 0.6236 IR Inten -- 5.8044 1.5789 0.0000 Raman Activ -- 0.0000 0.0000 17.0768 Depolar (P) -- 0.0000 0.0000 0.3813 Depolar (U) -- 0.0000 0.0000 0.5521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.04 0.26 0.00 3 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 0.05 0.33 0.00 4 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 5 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 0.02 0.16 -0.02 6 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.25 0.01 7 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 0.02 0.16 0.02 8 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.25 -0.01 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.04 -0.26 0.00 11 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 12 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 -0.05 -0.33 0.00 13 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.02 -0.16 -0.02 14 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.25 0.01 15 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 -0.02 -0.16 0.02 16 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.25 -0.01 4 5 6 BG BU AG Frequencies -- 418.9927 421.9671 497.0479 Red. masses -- 4.3769 1.9976 1.8039 Frc consts -- 0.4527 0.2096 0.2626 IR Inten -- 0.0000 6.3618 0.0000 Raman Activ -- 17.2546 0.0000 3.8849 Depolar (P) -- 0.7500 0.7500 0.5438 Depolar (U) -- 0.8571 0.8571 0.7045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.09 0.00 0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 0.37 0.00 0.15 0.10 0.00 3 6 0.04 0.20 0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09 4 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 5 1 0.05 0.26 0.23 -0.09 -0.18 0.24 -0.08 0.02 0.36 6 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 7 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 -0.08 0.02 -0.36 8 1 0.05 -0.16 0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 9 6 0.00 0.00 -0.12 0.14 0.09 0.00 -0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 0.37 0.00 -0.15 -0.10 0.00 11 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 12 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09 13 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 0.08 -0.02 0.36 14 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 15 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 0.08 -0.02 -0.36 16 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 7 8 9 BU AG BU Frequencies -- 527.8283 574.5680 875.9387 Red. masses -- 1.5778 2.6344 1.6022 Frc consts -- 0.2590 0.5124 0.7243 IR Inten -- 1.2939 0.0000 171.1466 Raman Activ -- 0.0000 36.1169 0.0000 Depolar (P) -- 0.0000 0.7494 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 -0.01 0.22 0.00 0.02 0.15 0.00 2 1 0.06 0.36 0.00 0.13 0.58 0.00 -0.18 -0.33 0.00 3 6 0.00 -0.05 -0.07 -0.09 -0.06 -0.05 0.01 -0.04 -0.02 4 6 0.00 -0.05 0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 5 1 -0.01 -0.19 -0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 6 1 0.24 0.00 0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 7 1 -0.01 -0.19 0.27 -0.09 -0.11 0.11 0.03 0.14 -0.03 8 1 0.24 0.00 -0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 9 6 -0.05 0.10 0.00 0.01 -0.22 0.00 0.02 0.15 0.00 10 1 0.06 0.36 0.00 -0.13 -0.58 0.00 -0.18 -0.33 0.00 11 6 0.00 -0.05 0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 12 6 0.00 -0.05 -0.07 0.09 0.06 0.05 0.01 -0.04 -0.02 13 1 -0.01 -0.19 0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 14 1 0.24 0.00 -0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 15 1 -0.01 -0.19 -0.27 0.09 0.11 0.11 0.03 0.14 0.03 16 1 0.24 0.00 0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 10 11 12 AG AU BG Frequencies -- 876.4806 904.9120 909.3899 Red. masses -- 1.3914 1.1812 1.1443 Frc consts -- 0.6298 0.5699 0.5576 IR Inten -- 0.0000 30.2283 0.0000 Raman Activ -- 9.7507 0.0000 0.7395 Depolar (P) -- 0.7229 0.7398 0.7500 Depolar (U) -- 0.8392 0.8504 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 2 1 0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 3 6 -0.02 0.01 0.04 -0.01 -0.02 -0.04 0.04 -0.02 -0.03 4 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 5 1 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 0.08 0.29 0.19 6 1 0.16 0.31 0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 7 1 -0.04 -0.14 0.06 0.05 0.18 0.03 -0.08 -0.29 0.19 8 1 0.16 0.31 -0.02 0.17 0.42 0.02 0.26 0.20 -0.11 9 6 0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 10 1 -0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 11 6 0.02 -0.01 0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 12 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 -0.04 0.02 0.03 13 1 0.04 0.14 -0.06 0.05 0.18 0.03 0.08 0.29 -0.19 14 1 -0.16 -0.31 0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 15 1 0.04 0.14 0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.19 16 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 13 14 15 AU AG BU Frequencies -- 1018.9412 1087.1614 1097.1045 Red. masses -- 1.2971 1.9462 1.2738 Frc consts -- 0.7935 1.3553 0.9033 IR Inten -- 3.5016 0.0000 38.5689 Raman Activ -- 0.0000 36.1525 0.0000 Depolar (P) -- 0.0000 0.1278 0.7500 Depolar (U) -- 0.0000 0.2266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.10 0.00 -0.03 -0.04 0.00 2 1 0.00 0.00 -0.20 -0.19 -0.33 0.00 0.16 0.42 0.00 3 6 -0.08 0.00 0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 4 6 0.08 0.00 0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 5 1 -0.10 -0.24 -0.29 0.01 0.02 -0.09 0.05 0.24 0.08 6 1 0.23 0.01 0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 7 1 0.10 0.24 -0.29 0.01 0.02 0.09 0.05 0.24 -0.08 8 1 -0.23 -0.01 0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 9 6 0.00 0.00 0.02 0.00 -0.10 0.00 -0.03 -0.04 0.00 10 1 0.00 0.00 -0.20 0.19 0.33 0.00 0.16 0.42 0.00 11 6 0.08 0.00 0.01 0.02 0.03 0.12 0.02 -0.01 0.06 12 6 -0.08 0.00 0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 13 1 0.10 0.24 -0.29 -0.01 -0.02 -0.09 0.05 0.24 -0.08 14 1 -0.23 -0.01 0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 15 1 -0.10 -0.24 -0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 16 1 0.23 0.01 0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 16 17 18 BG BU AU Frequencies -- 1107.1032 1135.3169 1136.8088 Red. masses -- 1.0527 1.7015 1.0260 Frc consts -- 0.7602 1.2922 0.7812 IR Inten -- 0.0000 4.3437 2.7643 Raman Activ -- 3.5461 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.26 -0.06 -0.32 0.00 0.00 0.00 0.16 3 6 -0.03 0.01 0.01 -0.02 -0.02 -0.11 -0.01 -0.01 -0.01 4 6 0.03 -0.01 0.01 -0.02 -0.02 0.11 0.01 0.01 -0.01 5 1 0.03 0.23 -0.25 -0.04 -0.04 0.02 -0.08 -0.35 0.18 6 1 0.10 -0.26 0.16 -0.09 0.31 -0.26 -0.05 0.24 -0.12 7 1 -0.03 -0.23 -0.25 -0.04 -0.04 -0.02 0.08 0.35 0.18 8 1 -0.10 0.26 0.16 -0.09 0.31 0.26 0.05 -0.24 -0.12 9 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.26 -0.06 -0.32 0.00 0.00 0.00 0.16 11 6 -0.03 0.01 -0.01 -0.02 -0.02 0.11 0.01 0.01 -0.01 12 6 0.03 -0.01 -0.01 -0.02 -0.02 -0.11 -0.01 -0.01 -0.01 13 1 0.03 0.23 0.25 -0.04 -0.04 -0.02 0.08 0.35 0.18 14 1 0.10 -0.26 -0.16 -0.09 0.31 0.26 0.05 -0.24 -0.12 15 1 -0.03 -0.23 0.25 -0.04 -0.04 0.02 -0.08 -0.35 0.18 16 1 -0.10 0.26 -0.16 -0.09 0.31 -0.26 -0.05 0.24 -0.12 19 20 21 AG AG BG Frequencies -- 1164.7399 1221.7805 1247.0139 Red. masses -- 1.2575 1.1706 1.2332 Frc consts -- 1.0051 1.0296 1.1298 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9629 12.4383 7.7361 Depolar (P) -- 0.6627 0.0855 0.7500 Depolar (U) -- 0.7972 0.1575 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 2 1 -0.05 -0.20 0.00 -0.08 -0.28 0.00 0.00 0.00 0.01 3 6 -0.02 -0.03 -0.06 -0.04 0.03 -0.03 0.02 0.07 -0.01 4 6 -0.02 -0.03 0.06 -0.04 0.03 0.03 -0.02 -0.07 -0.01 5 1 0.01 0.16 -0.01 -0.12 -0.43 -0.03 -0.05 -0.33 0.05 6 1 0.00 0.40 -0.20 -0.01 0.04 -0.02 -0.09 -0.34 0.06 7 1 0.01 0.16 0.01 -0.12 -0.43 0.03 0.05 0.33 0.05 8 1 0.00 0.40 0.20 -0.01 0.04 0.02 0.09 0.34 0.06 9 6 -0.04 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 10 1 0.05 0.20 0.00 0.08 0.28 0.00 0.00 0.00 -0.01 11 6 0.02 0.03 -0.06 0.04 -0.03 -0.03 0.02 0.07 0.01 12 6 0.02 0.03 0.06 0.04 -0.03 0.03 -0.02 -0.07 0.01 13 1 -0.01 -0.16 -0.01 0.12 0.43 -0.03 -0.05 -0.33 -0.05 14 1 0.00 -0.40 -0.20 0.01 -0.04 -0.02 -0.09 -0.34 -0.06 15 1 -0.01 -0.16 0.01 0.12 0.43 0.03 0.05 0.33 -0.05 16 1 0.00 -0.40 0.20 0.01 -0.04 0.02 0.09 0.34 -0.06 22 23 24 BU AU AG Frequencies -- 1266.7786 1367.9192 1391.3958 Red. masses -- 1.3424 1.4602 1.8739 Frc consts -- 1.2692 1.6098 2.1374 IR Inten -- 6.1650 2.9550 0.0000 Raman Activ -- 0.0000 0.0000 23.8514 Depolar (P) -- 0.0000 0.2093 0.2099 Depolar (U) -- 0.0000 0.3462 0.3469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00 2 1 0.00 -0.02 0.00 0.00 0.00 0.52 -0.17 0.02 0.00 3 6 0.02 0.07 -0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01 4 6 0.02 0.07 0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 5 1 -0.07 -0.40 0.08 -0.02 0.19 -0.19 0.03 -0.19 0.39 6 1 -0.14 -0.23 -0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 7 1 -0.07 -0.40 -0.08 0.02 -0.19 -0.19 0.03 -0.19 -0.39 8 1 -0.14 -0.23 0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 9 6 -0.01 -0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00 10 1 0.00 -0.02 0.00 0.00 0.00 0.52 0.17 -0.02 0.00 11 6 0.02 0.07 0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 12 6 0.02 0.07 -0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01 13 1 -0.07 -0.40 -0.08 0.02 -0.19 -0.19 -0.03 0.19 0.39 14 1 -0.14 -0.23 0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 15 1 -0.07 -0.40 0.08 -0.02 0.19 -0.19 -0.03 0.19 -0.39 16 1 -0.14 -0.23 -0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 25 26 27 BG BU AU Frequencies -- 1411.9670 1414.2095 1575.2842 Red. masses -- 1.3654 1.9633 1.4009 Frc consts -- 1.6038 2.3135 2.0482 IR Inten -- 0.0000 1.1729 4.9165 Raman Activ -- 26.1640 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0000 Depolar (U) -- 0.8571 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 4 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 5 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 6 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 7 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 8 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 9 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 11 6 0.05 -0.03 -0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 12 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 13 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 14 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 15 1 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 16 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 28 29 30 BG AU BU Frequencies -- 1606.0524 1677.8582 1679.5859 Red. masses -- 1.2443 1.4319 1.2231 Frc consts -- 1.8910 2.3750 2.0329 IR Inten -- 0.0000 0.1981 11.4906 Raman Activ -- 18.3711 0.0000 0.0000 Depolar (P) -- 0.7500 0.7452 0.0000 Depolar (U) -- 0.8571 0.8540 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 0.21 -0.03 0.01 0.00 3 6 -0.02 0.00 0.00 0.03 0.01 0.07 0.03 -0.01 0.06 4 6 0.02 0.00 0.00 -0.03 -0.01 0.07 0.03 -0.01 -0.06 5 1 -0.01 0.08 0.26 0.03 -0.11 -0.34 0.04 -0.07 -0.33 6 1 0.29 -0.07 0.19 -0.29 -0.01 -0.08 -0.32 0.07 -0.15 7 1 0.01 -0.08 0.26 -0.03 0.11 -0.34 0.04 -0.07 0.33 8 1 -0.29 0.07 0.19 0.29 0.01 -0.08 -0.32 0.07 0.15 9 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 0.21 -0.03 0.01 0.00 11 6 -0.02 0.00 0.00 -0.03 -0.01 0.07 0.03 -0.01 -0.06 12 6 0.02 0.00 0.00 0.03 0.01 0.07 0.03 -0.01 0.06 13 1 -0.01 0.08 -0.26 -0.03 0.11 -0.34 0.04 -0.07 0.33 14 1 0.29 -0.07 -0.19 0.29 0.01 -0.08 -0.32 0.07 0.15 15 1 0.01 -0.08 -0.26 0.03 -0.11 -0.34 0.04 -0.07 -0.33 16 1 -0.29 0.07 -0.19 -0.29 -0.01 -0.08 -0.32 0.07 -0.15 31 32 33 AG BG BU Frequencies -- 1680.8554 1732.1370 3299.2301 Red. masses -- 1.2186 2.5158 1.0604 Frc consts -- 2.0284 4.4472 6.8009 IR Inten -- 0.0000 0.0000 19.0627 Raman Activ -- 18.7392 3.3788 0.0000 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8553 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 -0.20 -0.02 0.01 0.00 2 1 0.03 -0.02 0.00 0.00 0.00 0.34 0.26 -0.11 0.00 3 6 -0.03 0.01 -0.06 0.03 -0.02 0.11 -0.01 0.00 -0.03 4 6 -0.03 0.01 0.06 -0.03 0.02 0.11 -0.01 0.00 0.03 5 1 -0.05 0.07 0.32 0.06 -0.04 -0.32 0.26 -0.05 0.01 6 1 0.33 -0.06 0.15 -0.22 0.03 -0.02 -0.16 0.11 0.32 7 1 -0.05 0.07 -0.32 -0.06 0.04 -0.32 0.26 -0.05 -0.01 8 1 0.33 -0.06 -0.15 0.22 -0.03 -0.02 -0.16 0.11 -0.32 9 6 -0.02 0.02 0.00 0.00 0.00 0.20 -0.02 0.01 0.00 10 1 -0.03 0.02 0.00 0.00 0.00 -0.34 0.26 -0.11 0.00 11 6 0.03 -0.01 -0.06 0.03 -0.02 -0.11 -0.01 0.00 0.03 12 6 0.03 -0.01 0.06 -0.03 0.02 -0.11 -0.01 0.00 -0.03 13 1 0.05 -0.07 0.32 0.06 -0.04 0.32 0.26 -0.05 -0.01 14 1 -0.33 0.06 0.15 -0.22 0.03 0.02 -0.16 0.11 -0.32 15 1 0.05 -0.07 -0.32 -0.06 0.04 0.32 0.26 -0.05 0.01 16 1 -0.33 0.06 -0.15 0.22 -0.03 0.02 -0.16 0.11 0.32 34 35 36 BG AG AU Frequencies -- 3299.7078 3303.9960 3306.0475 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8398 6.8074 IR Inten -- 0.0000 0.0000 42.0466 Raman Activ -- 48.4690 148.3109 0.0000 Depolar (P) -- 0.7500 0.2701 0.1557 Depolar (U) -- 0.8571 0.4254 0.2695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.36 0.15 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 4 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 5 1 -0.32 0.06 -0.01 -0.23 0.04 -0.01 0.33 -0.06 0.02 6 1 0.17 -0.11 -0.32 0.15 -0.10 -0.29 -0.16 0.11 0.31 7 1 0.32 -0.06 -0.01 -0.23 0.04 0.01 -0.33 0.06 0.02 8 1 -0.17 0.11 -0.32 0.15 -0.10 0.29 0.16 -0.11 0.31 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.36 -0.15 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 12 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 13 1 -0.32 0.06 0.01 0.23 -0.04 -0.01 -0.33 0.06 0.02 14 1 0.17 -0.11 0.32 -0.15 0.10 -0.29 0.16 -0.11 0.31 15 1 0.32 -0.06 0.01 0.23 -0.04 0.01 0.33 -0.06 0.02 16 1 -0.17 0.11 0.32 -0.15 0.10 0.29 -0.16 0.11 0.31 37 38 39 BU AG AU Frequencies -- 3316.7688 3319.3641 3372.3280 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0501 7.0342 7.4685 IR Inten -- 26.5459 0.0000 6.3002 Raman Activ -- 0.0000 320.5497 0.0000 Depolar (P) -- 0.7500 0.1412 0.7475 Depolar (U) -- 0.8571 0.2474 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.58 -0.23 0.00 -0.52 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 -0.01 -0.02 4 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 -0.02 5 1 -0.21 0.04 -0.01 0.26 -0.05 0.02 -0.36 0.06 -0.03 6 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 -0.14 0.10 0.29 7 1 -0.21 0.04 0.01 0.26 -0.05 -0.02 0.36 -0.06 -0.03 8 1 0.04 -0.02 0.07 -0.06 0.04 -0.12 0.14 -0.10 0.29 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.58 -0.23 0.00 0.52 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.01 -0.02 12 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 -0.01 -0.02 13 1 -0.21 0.04 0.01 -0.26 0.05 0.02 0.36 -0.06 -0.03 14 1 0.04 -0.02 0.07 0.06 -0.04 0.12 0.14 -0.10 0.29 15 1 -0.21 0.04 -0.01 -0.26 0.05 -0.02 -0.36 0.06 -0.03 16 1 0.04 -0.02 -0.07 0.06 -0.04 -0.12 -0.14 0.10 0.29 40 41 42 AG BG BU Frequencies -- 3377.9610 3378.2971 3382.8279 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4931 7.4881 7.4987 IR Inten -- 0.0000 0.0000 43.3255 Raman Activ -- 125.1452 93.5441 0.0000 Depolar (P) -- 0.6416 0.7500 0.7500 Depolar (U) -- 0.7817 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 3 6 -0.04 0.01 0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 4 6 -0.04 0.01 -0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 5 1 0.35 -0.06 0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03 6 1 0.14 -0.10 -0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 7 1 0.35 -0.06 -0.03 -0.37 0.06 0.03 -0.36 0.06 0.03 8 1 0.14 -0.10 0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 11 6 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 12 6 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 13 1 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03 14 1 -0.14 0.10 -0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 15 1 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03 16 1 -0.14 0.10 0.28 -0.13 0.10 0.28 -0.13 0.09 0.27 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.22428 447.54655 730.35270 X 0.02270 0.00000 0.99974 Y 0.99974 0.00000 -0.02270 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22027 0.19353 0.11859 Rotational constants (GHZ): 4.58960 4.03252 2.47105 1 imaginary frequencies ignored. Zero-point vibrational energy 400682.9 (Joules/Mol) 95.76552 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.75 569.12 602.84 607.12 715.14 (Kelvin) 759.43 826.67 1260.28 1261.06 1301.96 1308.41 1466.03 1564.18 1578.49 1592.87 1633.47 1635.61 1675.80 1757.87 1794.17 1822.61 1968.13 2001.91 2031.50 2034.73 2266.48 2310.75 2414.06 2416.55 2418.37 2492.16 4746.85 4747.54 4753.71 4756.66 4772.08 4775.82 4852.02 4860.13 4860.61 4867.13 Zero-point correction= 0.152612 (Hartree/Particle) Thermal correction to Energy= 0.157973 Thermal correction to Enthalpy= 0.158917 Thermal correction to Gibbs Free Energy= 0.124760 Sum of electronic and zero-point Energies= -231.466710 Sum of electronic and thermal Energies= -231.461349 Sum of electronic and thermal Enthalpies= -231.460405 Sum of electronic and thermal Free Energies= -231.494562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.129 20.854 71.889 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.978 Vibrational 97.352 14.892 7.782 Vibration 1 0.642 1.826 2.046 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.411658D-57 -57.385464 -132.134913 Total V=0 0.647242D+13 12.811067 29.498571 Vib (Bot) 0.219491D-69 -69.658583 -160.394815 Vib (Bot) 1 0.947113D+00 -0.023598 -0.054337 Vib (Bot) 2 0.452053D+00 -0.344811 -0.793956 Vib (Bot) 3 0.419397D+00 -0.377374 -0.868936 Vib (Bot) 4 0.415495D+00 -0.381434 -0.878285 Vib (Bot) 5 0.331524D+00 -0.479485 -1.104056 Vib (Bot) 6 0.303607D+00 -0.517688 -1.192022 Vib (Bot) 7 0.266653D+00 -0.574053 -1.321807 Vib (V=0) 0.345102D+01 0.537947 1.238669 Vib (V=0) 1 0.157099D+01 0.196174 0.451707 Vib (V=0) 2 0.117406D+01 0.069689 0.160465 Vib (V=0) 3 0.115261D+01 0.061681 0.142025 Vib (V=0) 4 0.115010D+01 0.060737 0.139853 Vib (V=0) 5 0.109992D+01 0.041362 0.095241 Vib (V=0) 6 0.108496D+01 0.035413 0.081542 Vib (V=0) 7 0.106666D+01 0.028026 0.064533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641685D+05 4.807322 11.069268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042887 -0.000021296 0.000000000 2 1 0.000029462 -0.000009265 0.000000000 3 6 -0.000060337 0.000033576 -0.000012128 4 6 -0.000060337 0.000033576 0.000012128 5 1 -0.000029034 0.000001114 0.000059632 6 1 -0.000034426 -0.000026969 0.000014686 7 1 -0.000029034 0.000001114 -0.000059632 8 1 -0.000034426 -0.000026969 -0.000014686 9 6 -0.000042887 0.000021296 0.000000000 10 1 -0.000029462 0.000009265 0.000000000 11 6 0.000060337 -0.000033576 -0.000012128 12 6 0.000060337 -0.000033576 0.000012128 13 1 0.000029034 -0.000001114 0.000059632 14 1 0.000034426 0.000026969 0.000014686 15 1 0.000029034 -0.000001114 -0.000059632 16 1 0.000034426 0.000026969 -0.000014686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060337 RMS 0.000032998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066416 RMS 0.000025183 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06318 0.00780 0.01053 0.01229 0.01374 Eigenvalues --- 0.02000 0.02157 0.02475 0.02697 0.03137 Eigenvalues --- 0.03671 0.03914 0.04270 0.04879 0.04957 Eigenvalues --- 0.06533 0.06823 0.07697 0.07787 0.08844 Eigenvalues --- 0.09277 0.11333 0.11868 0.13036 0.13741 Eigenvalues --- 0.14472 0.16330 0.17568 0.30104 0.32417 Eigenvalues --- 0.36613 0.37737 0.38690 0.38958 0.39203 Eigenvalues --- 0.39334 0.39374 0.39492 0.39764 0.45058 Eigenvalues --- 0.51615 0.54534 Eigenvectors required to have negative eigenvalues: R10 R6 A23 D12 D9 1 -0.51206 0.43989 -0.16612 -0.16170 -0.15698 A9 D1 R3 R2 R15 1 -0.15548 -0.14788 0.14555 -0.14335 0.14329 Angle between quadratic step and forces= 53.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045549 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.56D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62527 -0.00005 0.00000 0.00006 0.00006 2.62534 R3 2.62527 -0.00005 0.00000 0.00006 0.00006 2.62534 R4 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 R5 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R6 3.81984 -0.00002 0.00000 -0.00178 -0.00178 3.81806 R7 4.52257 -0.00003 0.00000 -0.00187 -0.00187 4.52070 R8 2.03007 0.00001 0.00000 -0.00005 -0.00005 2.03002 R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R10 3.81984 -0.00004 0.00000 -0.00178 -0.00178 3.81806 R11 4.52257 -0.00003 0.00000 -0.00187 -0.00187 4.52070 R12 4.52257 -0.00004 0.00000 -0.00187 -0.00187 4.52070 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62527 -0.00005 0.00000 0.00006 0.00006 2.62534 R15 2.62527 -0.00005 0.00000 0.00006 0.00006 2.62534 R16 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 R17 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R18 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06265 0.00002 0.00000 0.00018 0.00018 2.06283 A2 2.06265 0.00002 0.00000 0.00018 0.00018 2.06283 A3 2.10355 -0.00004 0.00000 -0.00040 -0.00041 2.10314 A4 2.07518 -0.00004 0.00000 -0.00044 -0.00044 2.07474 A5 2.07725 -0.00003 0.00000 -0.00018 -0.00018 2.07707 A6 1.77715 0.00002 0.00000 0.00047 0.00047 1.77762 A7 1.57938 -0.00001 0.00000 0.00016 0.00016 1.57954 A8 1.98613 0.00006 0.00000 0.00038 0.00038 1.98651 A9 2.14080 0.00000 0.00000 0.00011 0.00011 2.14092 A10 1.75520 -0.00001 0.00000 0.00009 0.00009 1.75528 A11 1.49284 0.00001 0.00000 0.00014 0.00014 1.49297 A12 2.07518 -0.00005 0.00000 -0.00044 -0.00044 2.07474 A13 2.07725 -0.00002 0.00000 -0.00018 -0.00018 2.07707 A14 1.77715 0.00002 0.00000 0.00047 0.00047 1.77762 A15 1.98613 0.00007 0.00000 0.00038 0.00038 1.98651 A16 1.75520 0.00000 0.00000 0.00009 0.00009 1.75528 A17 2.06265 0.00002 0.00000 0.00018 0.00018 2.06283 A18 2.06265 0.00002 0.00000 0.00018 0.00018 2.06283 A19 2.10355 -0.00005 0.00000 -0.00040 -0.00041 2.10314 A20 1.77715 0.00002 0.00000 0.00047 0.00047 1.77762 A21 1.75520 0.00000 0.00000 0.00009 0.00009 1.75528 A22 1.57938 -0.00002 0.00000 0.00016 0.00016 1.57954 A23 2.14080 0.00001 0.00000 0.00011 0.00011 2.14092 A24 1.49284 0.00001 0.00000 0.00014 0.00014 1.49297 A25 2.07518 -0.00004 0.00000 -0.00044 -0.00044 2.07474 A26 2.07725 -0.00003 0.00000 -0.00018 -0.00018 2.07707 A27 1.98613 0.00006 0.00000 0.00038 0.00038 1.98651 A28 1.77715 0.00003 0.00000 0.00047 0.00047 1.77762 A29 1.68331 -0.00002 0.00000 -0.00015 -0.00015 1.68316 A30 1.75520 -0.00001 0.00000 0.00009 0.00009 1.75528 A31 1.57938 -0.00001 0.00000 0.00016 0.00016 1.57954 A32 2.14080 -0.00001 0.00000 0.00011 0.00011 2.14092 A33 1.49284 0.00001 0.00000 0.00014 0.00014 1.49297 A34 2.07518 -0.00001 0.00000 -0.00044 -0.00044 2.07474 A35 2.07725 -0.00003 0.00000 -0.00018 -0.00018 2.07707 A36 1.98613 0.00004 0.00000 0.00038 0.00038 1.98651 D1 -2.87165 -0.00001 0.00000 0.00062 0.00062 -2.87103 D2 -0.31588 0.00001 0.00000 0.00031 0.00031 -0.31557 D3 1.59159 0.00001 0.00000 0.00065 0.00065 1.59224 D4 1.17052 0.00002 0.00000 0.00056 0.00056 1.17108 D5 0.62433 0.00001 0.00000 0.00070 0.00070 0.62503 D6 -3.10308 0.00002 0.00000 0.00040 0.00040 -3.10268 D7 -1.19561 0.00002 0.00000 0.00074 0.00074 -1.19487 D8 -1.61668 0.00003 0.00000 0.00065 0.00065 -1.61604 D9 2.87165 0.00000 0.00000 -0.00062 -0.00062 2.87103 D10 0.31588 -0.00001 0.00000 -0.00031 -0.00031 0.31557 D11 -1.59159 -0.00002 0.00000 -0.00065 -0.00065 -1.59224 D12 -0.62433 -0.00001 0.00000 -0.00070 -0.00070 -0.62503 D13 3.10308 -0.00002 0.00000 -0.00039 -0.00040 3.10268 D14 1.19561 -0.00003 0.00000 -0.00074 -0.00074 1.19487 D15 0.95943 0.00004 0.00000 0.00007 0.00007 0.95950 D16 3.10446 0.00002 0.00000 0.00007 0.00007 3.10453 D17 3.10446 0.00002 0.00000 0.00007 0.00007 3.10453 D18 -1.03370 -0.00001 0.00000 0.00008 0.00008 -1.03362 D19 -0.95943 -0.00003 0.00000 -0.00007 -0.00007 -0.95950 D20 1.15885 -0.00004 0.00000 -0.00045 -0.00045 1.15839 D21 -3.10446 0.00000 0.00000 -0.00007 -0.00007 -3.10453 D22 -3.10446 -0.00001 0.00000 -0.00007 -0.00007 -3.10453 D23 -0.98618 -0.00002 0.00000 -0.00046 -0.00046 -0.98664 D24 1.03370 0.00001 0.00000 -0.00008 -0.00008 1.03362 D25 1.59159 0.00001 0.00000 0.00065 0.00065 1.59224 D26 1.17052 0.00002 0.00000 0.00056 0.00056 1.17108 D27 -2.87165 -0.00001 0.00000 0.00062 0.00062 -2.87103 D28 -0.31588 0.00001 0.00000 0.00031 0.00031 -0.31557 D29 -1.19561 0.00002 0.00000 0.00074 0.00074 -1.19487 D30 -1.61668 0.00003 0.00000 0.00065 0.00065 -1.61604 D31 0.62433 0.00001 0.00000 0.00070 0.00070 0.62503 D32 -3.10308 0.00002 0.00000 0.00040 0.00040 -3.10268 D33 -1.59159 -0.00001 0.00000 -0.00065 -0.00065 -1.59224 D34 -1.17052 -0.00001 0.00000 -0.00056 -0.00056 -1.17108 D35 2.87165 0.00001 0.00000 -0.00062 -0.00062 2.87103 D36 0.31588 -0.00001 0.00000 -0.00031 -0.00031 0.31557 D37 1.19561 -0.00002 0.00000 -0.00074 -0.00074 1.19487 D38 1.61668 -0.00003 0.00000 -0.00065 -0.00065 1.61604 D39 -0.62433 0.00000 0.00000 -0.00070 -0.00070 -0.62503 D40 3.10308 -0.00002 0.00000 -0.00039 -0.00040 3.10268 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001066 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-4.023372D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,6) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0214 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3932 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,8) 1.076 -DE/DX = 0.0 ! ! R10 R(4,12) 2.0214 -DE/DX = 0.0 ! ! R11 R(5,11) 2.3932 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3932 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = -0.0001 ! ! R15 R(9,12) 1.3892 -DE/DX = -0.0001 ! ! R16 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R17 R(11,14) 1.076 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1809 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1809 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5243 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8993 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0179 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8233 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.4916 -DE/DX = 0.0 ! ! A8 A(5,3,6) 113.7967 -DE/DX = 0.0001 ! ! A9 A(5,3,13) 122.6591 -DE/DX = 0.0 ! ! A10 A(6,3,11) 100.5653 -DE/DX = 0.0 ! ! A11 A(6,3,13) 85.5333 -DE/DX = 0.0 ! ! A12 A(1,4,7) 118.8993 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0179 -DE/DX = 0.0 ! ! A14 A(1,4,12) 101.8233 -DE/DX = 0.0 ! ! A15 A(7,4,8) 113.7967 -DE/DX = 0.0001 ! ! A16 A(8,4,12) 100.5653 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1809 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.1809 -DE/DX = 0.0 ! ! A19 A(11,9,12) 120.5243 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.8233 -DE/DX = 0.0 ! ! A21 A(3,11,14) 100.5653 -DE/DX = 0.0 ! ! A22 A(5,11,9) 90.4916 -DE/DX = 0.0 ! ! A23 A(5,11,13) 122.6591 -DE/DX = 0.0 ! ! A24 A(5,11,14) 85.5333 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8993 -DE/DX = 0.0 ! ! A26 A(9,11,14) 119.0179 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.7967 -DE/DX = 0.0001 ! ! A28 A(4,12,9) 101.8233 -DE/DX = 0.0 ! ! A29 A(4,12,15) 96.4464 -DE/DX = 0.0 ! ! A30 A(4,12,16) 100.5653 -DE/DX = 0.0 ! ! A31 A(7,12,9) 90.4916 -DE/DX = 0.0 ! ! A32 A(7,12,15) 122.6591 -DE/DX = 0.0 ! ! A33 A(7,12,16) 85.5333 -DE/DX = 0.0 ! ! A34 A(9,12,15) 118.8993 -DE/DX = 0.0 ! ! A35 A(9,12,16) 119.0179 -DE/DX = 0.0 ! ! A36 A(15,12,16) 113.7967 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.5335 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.0983 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.1914 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) 67.0658 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) 35.7716 -DE/DX = 0.0 ! ! D6 D(4,1,3,6) -177.7933 -DE/DX = 0.0 ! ! D7 D(4,1,3,11) -68.5036 -DE/DX = 0.0 ! ! D8 D(4,1,3,13) -92.6292 -DE/DX = 0.0 ! ! D9 D(2,1,4,7) 164.5335 -DE/DX = 0.0 ! ! D10 D(2,1,4,8) 18.0983 -DE/DX = 0.0 ! ! D11 D(2,1,4,12) -91.1914 -DE/DX = 0.0 ! ! D12 D(3,1,4,7) -35.7716 -DE/DX = 0.0 ! ! D13 D(3,1,4,8) 177.7933 -DE/DX = 0.0 ! ! D14 D(3,1,4,12) 68.5036 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) 54.9716 -DE/DX = 0.0 ! ! D16 D(1,3,11,14) 177.8726 -DE/DX = 0.0 ! ! D17 D(6,3,11,9) 177.8726 -DE/DX = 0.0 ! ! D18 D(6,3,11,14) -59.2264 -DE/DX = 0.0 ! ! D19 D(1,4,12,9) -54.9716 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) 66.397 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -177.8726 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) -177.8726 -DE/DX = 0.0 ! ! D23 D(8,4,12,15) -56.504 -DE/DX = 0.0 ! ! D24 D(8,4,12,16) 59.2264 -DE/DX = 0.0 ! ! D25 D(10,9,11,3) 91.1914 -DE/DX = 0.0 ! ! D26 D(10,9,11,5) 67.0658 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -164.5335 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) -18.0983 -DE/DX = 0.0 ! ! D29 D(12,9,11,3) -68.5036 -DE/DX = 0.0 ! ! D30 D(12,9,11,5) -92.6292 -DE/DX = 0.0 ! ! D31 D(12,9,11,13) 35.7716 -DE/DX = 0.0 ! ! D32 D(12,9,11,14) -177.7933 -DE/DX = 0.0 ! ! D33 D(10,9,12,4) -91.1914 -DE/DX = 0.0 ! ! D34 D(10,9,12,7) -67.0658 -DE/DX = 0.0 ! ! D35 D(10,9,12,15) 164.5335 -DE/DX = 0.0 ! ! D36 D(10,9,12,16) 18.0983 -DE/DX = 0.0 ! ! D37 D(11,9,12,4) 68.5036 -DE/DX = 0.0 ! ! D38 D(11,9,12,7) 92.6292 -DE/DX = 0.0 ! ! D39 D(11,9,12,15) -35.7716 -DE/DX = 0.0 ! ! D40 D(11,9,12,16) 177.7933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RHF|3-21G|C6H10|MKN112|15-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.5040665428,1.0123951934,0.|H,-1.9414759538 ,0.0294673079,0.|C,-1.4299054023,1.6974984681,-1.206278963|C,-1.429905 4023,1.6974984681,1.206278963|H,-0.7843095334,2.5530879003,-1.27856338 44|H,-1.5259221193,1.1471406644,-2.1258617057|H,-0.7843095334,2.553087 9003,1.2785633844|H,-1.5259221193,1.1471406645,2.1258617057|C,-3.09605 79772,3.4108279066,0.|H,-2.6586485662,4.3937557921,0.|C,-3.1702191177, 2.7257246319,-1.206278963|C,-3.1702191177,2.7257246319,1.206278963|H,- 3.8158149866,1.8701351997,-1.2785633844|H,-3.0742024007,3.2760824355,- 2.1258617057|H,-3.8158149866,1.8701351997,1.2785633844|H,-3.0742024007 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HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:05:55 2015.