Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.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; -------------- guess_opt_freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.80218 -0.50907 0. H 0.54213 -1.55269 0. C 1.0181 0.09913 1.12014 H 0.93133 -0.44841 2.03794 H 1.28085 1.13836 1.18642 C 1.0181 0.09913 -1.12014 H 1.28085 1.13836 -1.18642 H 0.93133 -0.44841 -2.03794 C -0.80218 0.50907 0. H -0.54213 1.55269 0. C -1.0181 -0.09913 1.12014 H -0.93133 0.44841 2.03794 H -1.28085 -1.13836 1.18642 C -1.0181 -0.09913 -1.12014 H -1.28085 -1.13836 -1.18642 H -0.93133 0.44841 -2.03794 Add virtual bond connecting atoms C9 and C1 Dist= 3.59D+00. Add virtual bond connecting atoms C11 and C3 Dist= 3.87D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0755 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2928 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.2928 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9002 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.0458 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0458 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0755 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.2928 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.2928 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7944 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.7944 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.4071 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.1016 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 83.6235 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 83.6235 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.2036 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 123.3381 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 77.7705 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 82.5285 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 109.7103 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 123.3381 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 119.2036 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 77.7705 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 117.4581 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 109.7103 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 82.5285 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.4071 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 83.6235 calculate D2E/DX2 analytically ! ! A21 A(1,9,14) 83.6235 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 119.7944 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 119.7944 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 120.1016 calculate D2E/DX2 analytically ! ! A25 A(3,11,9) 77.7705 calculate D2E/DX2 analytically ! ! A26 A(3,11,12) 82.5285 calculate D2E/DX2 analytically ! ! A27 A(3,11,13) 109.7103 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 119.2036 calculate D2E/DX2 analytically ! ! A29 A(9,11,13) 123.3381 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A31 A(6,14,9) 77.7705 calculate D2E/DX2 analytically ! ! A32 A(6,14,15) 109.7103 calculate D2E/DX2 analytically ! ! A33 A(6,14,16) 82.5285 calculate D2E/DX2 analytically ! ! A34 A(9,14,15) 123.3381 calculate D2E/DX2 analytically ! ! A35 A(9,14,16) 119.2036 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 117.4581 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1825 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9982 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -74.305 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -173.7799 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 6.4044 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 112.0976 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,4) 107.4039 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,5) -72.4119 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,11) 33.2814 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 179.9982 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 0.1825 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 74.305 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) -6.4044 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,8) 173.7799 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,14) -112.0976 calculate D2E/DX2 analytically ! ! D16 D(9,1,6,7) 72.4119 calculate D2E/DX2 analytically ! ! D17 D(9,1,6,8) -107.4039 calculate D2E/DX2 analytically ! ! D18 D(9,1,6,14) -33.2814 calculate D2E/DX2 analytically ! ! D19 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,9,11) 60.6757 calculate D2E/DX2 analytically ! ! D21 D(2,1,9,14) -60.6757 calculate D2E/DX2 analytically ! ! D22 D(3,1,9,10) 60.6757 calculate D2E/DX2 analytically ! ! D23 D(3,1,9,11) -58.6485 calculate D2E/DX2 analytically ! ! D24 D(3,1,9,14) 180.0 calculate D2E/DX2 analytically ! ! D25 D(6,1,9,10) -60.6757 calculate D2E/DX2 analytically ! ! D26 D(6,1,9,11) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,1,9,14) 58.6485 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) -55.105 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,12) -177.2419 calculate D2E/DX2 analytically ! ! D30 D(1,3,11,13) 66.2063 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,9) -177.2419 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) 60.6212 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,13) -55.9306 calculate D2E/DX2 analytically ! ! D34 D(5,3,11,9) 66.2063 calculate D2E/DX2 analytically ! ! D35 D(5,3,11,12) -55.9306 calculate D2E/DX2 analytically ! ! D36 D(5,3,11,13) -172.4824 calculate D2E/DX2 analytically ! ! D37 D(1,6,14,9) 55.105 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,15) -66.2063 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,16) 177.2419 calculate D2E/DX2 analytically ! ! D40 D(7,6,14,9) -66.2063 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,15) 172.4824 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,16) 55.9306 calculate D2E/DX2 analytically ! ! D43 D(8,6,14,9) 177.2419 calculate D2E/DX2 analytically ! ! D44 D(8,6,14,15) 55.9306 calculate D2E/DX2 analytically ! ! D45 D(8,6,14,16) -60.6212 calculate D2E/DX2 analytically ! ! D46 D(1,9,11,3) 33.2814 calculate D2E/DX2 analytically ! ! D47 D(1,9,11,12) 107.4039 calculate D2E/DX2 analytically ! ! D48 D(1,9,11,13) -72.4119 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,3) -74.305 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,12) -0.1825 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,13) -179.9982 calculate D2E/DX2 analytically ! ! D52 D(14,9,11,3) 112.0976 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,12) -173.7799 calculate D2E/DX2 analytically ! ! D54 D(14,9,11,13) 6.4044 calculate D2E/DX2 analytically ! ! D55 D(1,9,14,6) -33.2814 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,15) 72.4119 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,16) -107.4039 calculate D2E/DX2 analytically ! ! D58 D(10,9,14,6) 74.305 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,15) 179.9982 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,16) 0.1825 calculate D2E/DX2 analytically ! ! D61 D(11,9,14,6) -112.0976 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,15) -6.4044 calculate D2E/DX2 analytically ! ! D63 D(11,9,14,16) 173.7799 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 0.802183 -0.509070 0.000000 2 1 0 0.542128 -1.552691 0.000000 3 6 0 1.018104 0.099128 1.120137 4 1 0 0.931329 -0.448406 2.037938 5 1 0 1.280846 1.138358 1.186418 6 6 0 1.018104 0.099128 -1.120137 7 1 0 1.280846 1.138358 -1.186418 8 1 0 0.931329 -0.448406 -2.037938 9 6 0 -0.802183 0.509070 0.000000 10 1 0 -0.542128 1.552691 0.000000 11 6 0 -1.018104 -0.099128 1.120137 12 1 0 -0.931329 0.448406 2.037938 13 1 0 -1.280846 -1.138358 1.186418 14 6 0 -1.018104 -0.099128 -1.120137 15 1 0 -1.280846 -1.138358 -1.186418 16 1 0 -0.931329 0.448406 -2.037938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075534 0.000000 3 C 1.292762 2.051772 0.000000 4 H 2.042927 2.350343 1.072232 0.000000 5 H 2.085840 3.032332 1.073977 1.834412 0.000000 6 C 1.292762 2.051772 2.240275 3.206363 2.543469 7 H 2.085840 3.032332 2.543469 3.610603 2.372837 8 H 2.042927 2.350343 3.206363 4.075876 3.610603 9 C 1.900158 2.461307 2.176283 2.841657 2.478427 10 H 2.461307 3.289226 2.408709 3.213823 2.214158 11 C 2.176283 2.408709 2.045837 2.182806 2.611692 12 H 2.841657 3.213823 2.182806 2.067309 2.468772 13 H 2.478427 2.214158 2.611692 2.468772 3.427200 14 C 2.176283 2.408709 3.033856 3.727697 3.483783 15 H 2.478427 2.214158 3.483783 3.970671 4.168460 16 H 2.841657 3.213823 3.727697 4.570178 3.970671 6 7 8 9 10 6 C 0.000000 7 H 1.073977 0.000000 8 H 1.072232 1.834412 0.000000 9 C 2.176283 2.478427 2.841657 0.000000 10 H 2.408709 2.214158 3.213823 1.075534 0.000000 11 C 3.033856 3.483783 3.727697 1.292762 2.051772 12 H 3.727697 3.970671 4.570178 2.042927 2.350343 13 H 3.483783 4.168460 3.970671 2.085840 3.032332 14 C 2.045837 2.611692 2.182806 1.292762 2.051772 15 H 2.611692 3.427200 2.468772 2.085840 3.032332 16 H 2.182806 2.468772 2.067309 2.042927 2.350343 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.240275 3.206363 2.543469 0.000000 15 H 2.543469 3.610603 2.372837 1.073977 0.000000 16 H 3.206363 4.075876 3.610603 1.072232 1.834412 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 0.320388 0.894428 0.000000 2 1 0 1.395645 0.870016 0.000000 3 6 0 -0.320388 0.971449 1.120137 4 1 0 0.232832 1.007090 2.037938 5 1 0 -1.391952 0.999447 1.186418 6 6 0 -0.320388 0.971449 -1.120137 7 1 0 -1.391952 0.999447 -1.186418 8 1 0 0.232832 1.007090 -2.037938 9 6 0 -0.320388 -0.894428 0.000000 10 1 0 -1.395645 -0.870016 0.000000 11 6 0 0.320388 -0.971449 1.120137 12 1 0 -0.232832 -1.007090 2.037938 13 1 0 1.391952 -0.999447 1.186418 14 6 0 0.320388 -0.971449 -1.120137 15 1 0 1.391952 -0.999447 -1.186418 16 1 0 -0.232832 -1.007090 -2.037938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4059529 5.0474824 3.1855571 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 252.8947435023 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= 3.24D-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 (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (BU) (AU) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) 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) = -231.327581322 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.9918 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= 1.16D-01 1.94D-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= 1.20D-02 6.13D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 3.23D-04 5.18D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 6.88D-06 6.89D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 1.44D-07 6.69D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 1.84D-09 7.69D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.02D-11 8.78D-07. 8 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.67D-13 6.19D-08. 1 vectors produced by pass 8 Test12= 6.52D-15 5.56D-09 XBig12= 1.68D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 114 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) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (BU) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.14874 -11.14858 -11.14847 -11.14825 -11.14138 Alpha occ. eigenvalues -- -11.14131 -1.21793 -1.05224 -1.00138 -0.86646 Alpha occ. eigenvalues -- -0.80193 -0.76834 -0.66535 -0.64307 -0.63580 Alpha occ. eigenvalues -- -0.61886 -0.56696 -0.54199 -0.53736 -0.49402 Alpha occ. eigenvalues -- -0.48998 -0.27929 -0.22324 Alpha virt. eigenvalues -- 0.15173 0.20720 0.23789 0.26346 0.28745 Alpha virt. eigenvalues -- 0.31158 0.31766 0.33886 0.36348 0.38821 Alpha virt. eigenvalues -- 0.39053 0.39255 0.46205 0.54617 0.55633 Alpha virt. eigenvalues -- 0.58384 0.67318 0.81952 0.87763 0.92892 Alpha virt. eigenvalues -- 0.94616 1.01078 1.02293 1.04500 1.08152 Alpha virt. eigenvalues -- 1.08228 1.11064 1.19189 1.19634 1.23271 Alpha virt. eigenvalues -- 1.30408 1.33322 1.34010 1.34069 1.36388 Alpha virt. eigenvalues -- 1.39336 1.39786 1.41521 1.42742 1.46644 Alpha virt. eigenvalues -- 1.47989 1.58719 1.62810 1.79292 1.86623 Alpha virt. eigenvalues -- 1.94725 1.99054 2.24820 2.29116 2.43716 Alpha virt. eigenvalues -- 2.53444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.129296 0.426187 0.499270 -0.063738 -0.063932 0.499270 2 H 0.426187 0.399045 -0.032512 -0.002859 0.001757 -0.032512 3 C 0.499270 -0.032512 5.614649 0.412960 0.416078 -0.132863 4 H -0.063738 -0.002859 0.412960 0.454122 -0.016496 0.005361 5 H -0.063932 0.001757 0.416078 -0.016496 0.448169 0.002053 6 C 0.499270 -0.032512 -0.132863 0.005361 0.002053 5.614649 7 H -0.063932 0.001757 0.002053 0.000022 0.001380 0.416078 8 H -0.063738 -0.002859 0.005361 -0.000094 0.000022 0.412960 9 C -0.490538 -0.014592 -0.223828 -0.001649 0.000006 -0.223828 10 H -0.014592 0.000342 -0.003072 0.000391 0.000111 -0.003072 11 C -0.223828 -0.003072 -0.090085 -0.015176 -0.008599 -0.035029 12 H -0.001649 0.000391 -0.015176 -0.007243 0.000478 0.000004 13 H 0.000006 0.000111 -0.008599 0.000478 0.000241 0.001425 14 C -0.223828 -0.003072 -0.035029 0.000004 0.001425 -0.090085 15 H 0.000006 0.000111 0.001425 -0.000001 -0.000020 -0.008599 16 H -0.001649 0.000391 0.000004 0.000001 -0.000001 -0.015176 7 8 9 10 11 12 1 C -0.063932 -0.063738 -0.490538 -0.014592 -0.223828 -0.001649 2 H 0.001757 -0.002859 -0.014592 0.000342 -0.003072 0.000391 3 C 0.002053 0.005361 -0.223828 -0.003072 -0.090085 -0.015176 4 H 0.000022 -0.000094 -0.001649 0.000391 -0.015176 -0.007243 5 H 0.001380 0.000022 0.000006 0.000111 -0.008599 0.000478 6 C 0.416078 0.412960 -0.223828 -0.003072 -0.035029 0.000004 7 H 0.448169 -0.016496 0.000006 0.000111 0.001425 -0.000001 8 H -0.016496 0.454122 -0.001649 0.000391 0.000004 0.000001 9 C 0.000006 -0.001649 6.129296 0.426187 0.499270 -0.063738 10 H 0.000111 0.000391 0.426187 0.399045 -0.032512 -0.002859 11 C 0.001425 0.000004 0.499270 -0.032512 5.614649 0.412960 12 H -0.000001 0.000001 -0.063738 -0.002859 0.412960 0.454122 13 H -0.000020 -0.000001 -0.063932 0.001757 0.416078 -0.016496 14 C -0.008599 -0.015176 0.499270 -0.032512 -0.132863 0.005361 15 H 0.000241 0.000478 -0.063932 0.001757 0.002053 0.000022 16 H 0.000478 -0.007243 -0.063738 -0.002859 0.005361 -0.000094 13 14 15 16 1 C 0.000006 -0.223828 0.000006 -0.001649 2 H 0.000111 -0.003072 0.000111 0.000391 3 C -0.008599 -0.035029 0.001425 0.000004 4 H 0.000478 0.000004 -0.000001 0.000001 5 H 0.000241 0.001425 -0.000020 -0.000001 6 C 0.001425 -0.090085 -0.008599 -0.015176 7 H -0.000020 -0.008599 0.000241 0.000478 8 H -0.000001 -0.015176 0.000478 -0.007243 9 C -0.063932 0.499270 -0.063932 -0.063738 10 H 0.001757 -0.032512 0.001757 -0.002859 11 C 0.416078 -0.132863 0.002053 0.005361 12 H -0.016496 0.005361 0.000022 -0.000094 13 H 0.448169 0.002053 0.001380 0.000022 14 C 0.002053 5.614649 0.416078 0.412960 15 H 0.001380 0.416078 0.448169 -0.016496 16 H 0.000022 0.412960 -0.016496 0.454122 Mulliken charges: 1 1 C -0.342609 2 H 0.261385 3 C -0.410634 4 H 0.233917 5 H 0.217329 6 C -0.410634 7 H 0.217329 8 H 0.233917 9 C -0.342609 10 H 0.261385 11 C -0.410634 12 H 0.233917 13 H 0.217329 14 C -0.410634 15 H 0.217329 16 H 0.233917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081224 3 C 0.040612 6 C 0.040612 9 C -0.081224 11 C 0.040612 14 C 0.040612 APT charges: 1 1 C -0.290688 2 H 0.459580 3 C -0.970919 4 H 0.464092 5 H 0.422381 6 C -0.970919 7 H 0.422381 8 H 0.464092 9 C -0.290688 10 H 0.459580 11 C -0.970919 12 H 0.464092 13 H 0.422381 14 C -0.970919 15 H 0.422381 16 H 0.464092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.168891 3 C -0.084446 6 C -0.084446 9 C 0.168891 11 C -0.084446 14 C -0.084446 Electronic spatial extent (au): = 480.5898 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= -34.4522 YY= -48.7899 ZZ= -36.1139 XY= -0.2730 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3331 YY= -9.0046 ZZ= 3.6714 XY= -0.2730 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= -90.6616 YYYY= -307.2269 ZZZZ= -272.2824 XXXY= 13.1738 XXXZ= 0.0000 YYYX= 16.7703 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4785 XXZZ= -62.4803 YYZZ= -99.3203 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4942 N-N= 2.528947435023D+02 E-N=-1.045119293035D+03 KE= 2.332364998315D+02 Symmetry AG KE= 7.486708313200D+01 Symmetry BG KE= 4.007942881915D+01 Symmetry AU KE= 4.151587956476D+01 Symmetry BU KE= 7.677410831559D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.380 -13.240 55.734 0.000 0.000 85.204 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 0.233750074 -0.132135863 0.000000000 2 1 0.000590442 0.004899859 0.000000000 3 6 0.050461941 -0.007948512 0.101038892 4 1 0.017260769 0.001602122 0.002533719 5 1 0.000560774 -0.002954730 0.000973094 6 6 0.050461941 -0.007948512 -0.101038892 7 1 0.000560774 -0.002954730 -0.000973094 8 1 0.017260769 0.001602122 -0.002533719 9 6 -0.233750074 0.132135863 0.000000000 10 1 -0.000590442 -0.004899859 0.000000000 11 6 -0.050461941 0.007948512 0.101038892 12 1 -0.017260769 -0.001602122 0.002533719 13 1 -0.000560774 0.002954730 0.000973094 14 6 -0.050461941 0.007948512 -0.101038892 15 1 -0.000560774 0.002954730 -0.000973094 16 1 -0.017260769 -0.001602122 -0.002533719 ------------------------------------------------------------------- Cartesian Forces: Max 0.233750074 RMS 0.064029308 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.169616866 RMS 0.029628092 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 --- -0.10722 -0.00904 0.01659 0.01670 0.01965 Eigenvalues --- 0.02179 0.02266 0.02574 0.02640 0.02732 Eigenvalues --- 0.02761 0.03063 0.03677 0.03945 0.05002 Eigenvalues --- 0.05840 0.05965 0.06699 0.06810 0.07103 Eigenvalues --- 0.07126 0.08134 0.08563 0.10421 0.11705 Eigenvalues --- 0.12897 0.13803 0.23424 0.38882 0.38899 Eigenvalues --- 0.39428 0.39441 0.39699 0.39829 0.39903 Eigenvalues --- 0.40021 0.40162 0.40256 0.58761 0.66619 Eigenvalues --- 0.68045 0.81385 Eigenvectors required to have negative eigenvalues: R10 R7 D50 D1 D60 1 0.46438 -0.46438 0.16034 0.16034 0.16034 D11 D14 D63 D53 D4 1 0.16034 0.15759 0.15759 0.15759 0.15759 RFO step: Lambda0=1.339206523D-15 Lambda=-1.93854518D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.03315136 RMS(Int)= 0.00206897 Iteration 2 RMS(Cart)= 0.00181500 RMS(Int)= 0.00065128 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00065128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065128 ClnCor: largest displacement from symmetrization is 4.31D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 -0.00490 0.00000 0.00062 0.00062 2.03308 R2 2.44297 0.08944 0.00000 0.03039 0.03051 2.47347 R3 2.44297 0.08944 0.00000 0.03039 0.03051 2.47347 R4 3.59078 0.16962 0.00000 0.22985 0.23000 3.82078 R5 2.02622 -0.00005 0.00000 0.00129 0.00129 2.02752 R6 2.02952 -0.00266 0.00000 -0.00111 -0.00111 2.02841 R7 3.86607 0.11329 0.00000 -0.00597 -0.00619 3.85988 R8 2.02952 -0.00266 0.00000 -0.00111 -0.00111 2.02841 R9 2.02622 -0.00005 0.00000 0.00129 0.00129 2.02752 R10 3.86607 0.11329 0.00000 -0.00597 -0.00619 3.85988 R11 2.03246 -0.00490 0.00000 0.00062 0.00062 2.03308 R12 2.44297 0.08944 0.00000 0.03039 0.03051 2.47347 R13 2.44297 0.08944 0.00000 0.03039 0.03051 2.47347 R14 2.02622 -0.00005 0.00000 0.00129 0.00129 2.02752 R15 2.02952 -0.00266 0.00000 -0.00111 -0.00111 2.02841 R16 2.02952 -0.00266 0.00000 -0.00111 -0.00111 2.02841 R17 2.02622 -0.00005 0.00000 0.00129 0.00129 2.02752 A1 2.09081 -0.01227 0.00000 -0.00474 -0.00425 2.08655 A2 2.09081 -0.01227 0.00000 -0.00474 -0.00425 2.08655 A3 1.89206 0.00248 0.00000 0.03496 0.03436 1.92642 A4 2.09617 0.02618 0.00000 0.01509 0.01265 2.10881 A5 1.45951 -0.00518 0.00000 -0.03989 -0.03915 1.42036 A6 1.45951 -0.00518 0.00000 -0.03989 -0.03915 1.42036 A7 2.08049 0.01467 0.00000 0.00825 0.00665 2.08714 A8 2.15266 -0.01114 0.00000 -0.00428 -0.00411 2.14855 A9 1.35735 0.01908 0.00000 0.04853 0.04862 1.40597 A10 2.05003 -0.00350 0.00000 -0.00383 -0.00352 2.04651 A11 1.44039 0.01131 0.00000 0.03802 0.03838 1.47878 A12 1.91481 -0.01775 0.00000 -0.04362 -0.04392 1.87089 A13 2.15266 -0.01114 0.00000 -0.00428 -0.00411 2.14855 A14 2.08049 0.01467 0.00000 0.00825 0.00665 2.08714 A15 1.35735 0.01908 0.00000 0.04853 0.04862 1.40597 A16 2.05003 -0.00350 0.00000 -0.00383 -0.00352 2.04651 A17 1.91481 -0.01775 0.00000 -0.04362 -0.04392 1.87089 A18 1.44039 0.01131 0.00000 0.03802 0.03838 1.47878 A19 1.89206 0.00248 0.00000 0.03496 0.03436 1.92642 A20 1.45951 -0.00518 0.00000 -0.03989 -0.03915 1.42036 A21 1.45951 -0.00518 0.00000 -0.03989 -0.03915 1.42036 A22 2.09081 -0.01227 0.00000 -0.00474 -0.00425 2.08655 A23 2.09081 -0.01227 0.00000 -0.00474 -0.00425 2.08655 A24 2.09617 0.02618 0.00000 0.01509 0.01265 2.10881 A25 1.35735 0.01908 0.00000 0.04853 0.04862 1.40597 A26 1.44039 0.01131 0.00000 0.03802 0.03838 1.47878 A27 1.91481 -0.01775 0.00000 -0.04362 -0.04392 1.87089 A28 2.08049 0.01467 0.00000 0.00825 0.00665 2.08714 A29 2.15266 -0.01114 0.00000 -0.00428 -0.00411 2.14855 A30 2.05003 -0.00350 0.00000 -0.00383 -0.00352 2.04651 A31 1.35735 0.01908 0.00000 0.04853 0.04862 1.40597 A32 1.91481 -0.01775 0.00000 -0.04362 -0.04392 1.87089 A33 1.44039 0.01131 0.00000 0.03802 0.03838 1.47878 A34 2.15266 -0.01114 0.00000 -0.00428 -0.00411 2.14855 A35 2.08049 0.01467 0.00000 0.00825 0.00665 2.08714 A36 2.05003 -0.00350 0.00000 -0.00383 -0.00352 2.04651 D1 -0.00319 0.01128 0.00000 0.04328 0.04330 0.04011 D2 -3.14156 -0.00007 0.00000 -0.00882 -0.00892 3.13270 D3 -1.29687 -0.00901 0.00000 -0.03068 -0.03088 -1.32774 D4 -3.03303 -0.00484 0.00000 -0.01413 -0.01418 -3.04721 D5 0.11178 -0.01619 0.00000 -0.06623 -0.06640 0.04538 D6 1.95647 -0.02513 0.00000 -0.08810 -0.08835 1.86812 D7 1.87455 0.01043 0.00000 0.06077 0.06089 1.93544 D8 -1.26383 -0.00092 0.00000 0.00867 0.00867 -1.25515 D9 0.58087 -0.00986 0.00000 -0.01319 -0.01328 0.56759 D10 3.14156 0.00007 0.00000 0.00882 0.00892 -3.13270 D11 0.00319 -0.01128 0.00000 -0.04328 -0.04330 -0.04011 D12 1.29687 0.00901 0.00000 0.03068 0.03088 1.32774 D13 -0.11178 0.01619 0.00000 0.06623 0.06640 -0.04538 D14 3.03303 0.00484 0.00000 0.01413 0.01418 3.04721 D15 -1.95647 0.02513 0.00000 0.08810 0.08835 -1.86812 D16 1.26383 0.00092 0.00000 -0.00867 -0.00867 1.25515 D17 -1.87455 -0.01043 0.00000 -0.06077 -0.06089 -1.93544 D18 -0.58087 0.00986 0.00000 0.01319 0.01328 -0.56759 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.05899 0.01446 0.00000 0.01568 0.01591 1.07490 D21 -1.05899 -0.01446 0.00000 -0.01568 -0.01591 -1.07490 D22 1.05899 0.01446 0.00000 0.01568 0.01591 1.07490 D23 -1.02361 0.02891 0.00000 0.03135 0.03182 -0.99179 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.05899 -0.01446 0.00000 -0.01568 -0.01591 -1.07490 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 1.02361 -0.02891 0.00000 -0.03135 -0.03182 0.99179 D28 -0.96176 0.01306 0.00000 -0.02366 -0.02153 -0.98330 D29 -3.09345 0.00683 0.00000 -0.00545 -0.00511 -3.09856 D30 1.15552 0.00734 0.00000 -0.01270 -0.01169 1.14383 D31 -3.09345 0.00683 0.00000 -0.00545 -0.00511 -3.09856 D32 1.05804 0.00061 0.00000 0.01276 0.01132 1.06936 D33 -0.97617 0.00111 0.00000 0.00551 0.00474 -0.97143 D34 1.15552 0.00734 0.00000 -0.01270 -0.01169 1.14383 D35 -0.97617 0.00111 0.00000 0.00551 0.00474 -0.97143 D36 -3.01039 0.00162 0.00000 -0.00173 -0.00184 -3.01222 D37 0.96176 -0.01306 0.00000 0.02366 0.02153 0.98330 D38 -1.15552 -0.00734 0.00000 0.01270 0.01169 -1.14383 D39 3.09345 -0.00683 0.00000 0.00545 0.00511 3.09856 D40 -1.15552 -0.00734 0.00000 0.01270 0.01169 -1.14383 D41 3.01039 -0.00162 0.00000 0.00173 0.00184 3.01222 D42 0.97617 -0.00111 0.00000 -0.00551 -0.00474 0.97143 D43 3.09345 -0.00683 0.00000 0.00545 0.00511 3.09856 D44 0.97617 -0.00111 0.00000 -0.00551 -0.00474 0.97143 D45 -1.05804 -0.00061 0.00000 -0.01276 -0.01132 -1.06936 D46 0.58087 -0.00986 0.00000 -0.01319 -0.01328 0.56759 D47 1.87455 0.01043 0.00000 0.06077 0.06089 1.93544 D48 -1.26383 -0.00092 0.00000 0.00867 0.00867 -1.25515 D49 -1.29687 -0.00901 0.00000 -0.03068 -0.03088 -1.32774 D50 -0.00319 0.01128 0.00000 0.04328 0.04330 0.04011 D51 -3.14156 -0.00007 0.00000 -0.00882 -0.00892 3.13270 D52 1.95647 -0.02513 0.00000 -0.08810 -0.08835 1.86812 D53 -3.03303 -0.00484 0.00000 -0.01413 -0.01418 -3.04721 D54 0.11178 -0.01619 0.00000 -0.06623 -0.06640 0.04538 D55 -0.58087 0.00986 0.00000 0.01319 0.01328 -0.56759 D56 1.26383 0.00092 0.00000 -0.00867 -0.00867 1.25515 D57 -1.87455 -0.01043 0.00000 -0.06077 -0.06089 -1.93544 D58 1.29687 0.00901 0.00000 0.03068 0.03088 1.32774 D59 3.14156 0.00007 0.00000 0.00882 0.00892 -3.13270 D60 0.00319 -0.01128 0.00000 -0.04328 -0.04330 -0.04011 D61 -1.95647 0.02513 0.00000 0.08810 0.08835 -1.86812 D62 -0.11178 0.01619 0.00000 0.06623 0.06640 -0.04538 D63 3.03303 0.00484 0.00000 0.01413 0.01418 3.04721 Item Value Threshold Converged? Maximum Force 0.169617 0.000450 NO RMS Force 0.029628 0.000300 NO Maximum Displacement 0.138701 0.001800 NO RMS Displacement 0.034568 0.001200 NO Predicted change in Energy=-7.465865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848811 -0.549096 0.000000 2 1 0 0.615525 -1.599360 0.000000 3 6 0 1.018561 0.074475 1.138234 4 1 0 0.959934 -0.475671 2.057500 5 1 0 1.260398 1.118163 1.204517 6 6 0 1.018561 0.074475 -1.138234 7 1 0 1.260398 1.118163 -1.204517 8 1 0 0.959934 -0.475671 -2.057500 9 6 0 -0.848811 0.549096 0.000000 10 1 0 -0.615525 1.599360 0.000000 11 6 0 -1.018561 -0.074475 1.138234 12 1 0 -0.959934 0.475671 2.057500 13 1 0 -1.260398 -1.118163 1.204517 14 6 0 -1.018561 -0.074475 -1.138234 15 1 0 -1.260398 -1.118163 -1.204517 16 1 0 -0.959934 0.475671 -2.057500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.308906 2.063914 0.000000 4 H 2.061806 2.369515 1.072915 0.000000 5 H 2.097622 3.041653 1.073388 1.832529 0.000000 6 C 1.308906 2.063914 2.276469 3.243272 2.576092 7 H 2.097622 3.041653 2.576092 3.642984 2.409034 8 H 2.061806 2.369515 3.243272 4.115000 3.642984 9 C 2.021868 2.600029 2.237838 2.924896 2.494686 10 H 2.600029 3.427433 2.508204 3.319809 2.280679 11 C 2.237838 2.508204 2.042559 2.218208 2.573019 12 H 2.924896 3.319809 2.218208 2.142649 2.463788 13 H 2.494686 2.280679 2.573019 2.463788 3.369801 14 C 2.237838 2.508204 3.058490 3.779963 3.479155 15 H 2.494686 2.280679 3.479155 3.997927 4.142343 16 H 2.924896 3.319809 3.779963 4.639415 3.997927 6 7 8 9 10 6 C 0.000000 7 H 1.073388 0.000000 8 H 1.072915 1.832529 0.000000 9 C 2.237838 2.494686 2.924896 0.000000 10 H 2.508204 2.280679 3.319809 1.075861 0.000000 11 C 3.058490 3.479155 3.779963 1.308906 2.063914 12 H 3.779963 3.997927 4.639415 2.061806 2.369515 13 H 3.479155 4.142343 3.997927 2.097622 3.041653 14 C 2.042559 2.573019 2.218208 1.308906 2.063914 15 H 2.573019 3.369801 2.463788 2.097622 3.041653 16 H 2.218208 2.463788 2.142649 2.061806 2.369515 11 12 13 14 15 11 C 0.000000 12 H 1.072915 0.000000 13 H 1.073388 1.832529 0.000000 14 C 2.276469 3.243272 2.576092 0.000000 15 H 2.576092 3.642984 2.409034 1.073388 0.000000 16 H 3.243272 4.115000 3.642984 1.072915 1.832529 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 0.323086 0.957916 0.000000 2 1 0 1.398452 0.990534 0.000000 3 6 0 -0.323086 0.968828 1.138234 4 1 0 0.224549 1.047528 2.057500 5 1 0 -1.394185 0.946118 1.204517 6 6 0 -0.323086 0.968828 -1.138234 7 1 0 -1.394185 0.946118 -1.204517 8 1 0 0.224549 1.047528 -2.057500 9 6 0 -0.323086 -0.957916 0.000000 10 1 0 -1.398452 -0.990534 0.000000 11 6 0 0.323086 -0.968828 1.138234 12 1 0 -0.224549 -1.047528 2.057500 13 1 0 1.394185 -0.946118 1.204517 14 6 0 0.323086 -0.968828 -1.138234 15 1 0 1.394185 -0.946118 -1.204517 16 1 0 -0.224549 -1.047528 -2.057500 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2325775 4.8983699 3.0888322 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 249.3567856569 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= 3.78D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 -0.008647 Ang= -0.99 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (BU) (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) = -231.402251461 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.9939 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 0.207298093 -0.106519297 0.000000000 2 1 0.000454358 0.003487386 0.000000000 3 6 0.025839500 -0.015165310 0.075086135 4 1 0.015357207 0.001362321 0.001723139 5 1 0.001337924 -0.002291388 0.000682578 6 6 0.025839500 -0.015165310 -0.075086135 7 1 0.001337924 -0.002291388 -0.000682578 8 1 0.015357207 0.001362321 -0.001723139 9 6 -0.207298093 0.106519297 0.000000000 10 1 -0.000454358 -0.003487386 0.000000000 11 6 -0.025839500 0.015165310 0.075086135 12 1 -0.015357207 -0.001362321 0.001723139 13 1 -0.001337924 0.002291388 0.000682578 14 6 -0.025839500 0.015165310 -0.075086135 15 1 -0.001337924 0.002291388 -0.000682578 16 1 -0.015357207 -0.001362321 -0.001723139 ------------------------------------------------------------------- Cartesian Forces: Max 0.207298093 RMS 0.053189428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141479514 RMS 0.023426291 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 --- -0.10714 -0.00401 0.01658 0.01674 0.01964 Eigenvalues --- 0.02179 0.02283 0.02573 0.02639 0.02730 Eigenvalues --- 0.02758 0.03067 0.03675 0.03941 0.05021 Eigenvalues --- 0.05835 0.05961 0.06695 0.06808 0.07099 Eigenvalues --- 0.07134 0.08124 0.08546 0.10407 0.11671 Eigenvalues --- 0.12862 0.13770 0.23197 0.38878 0.38898 Eigenvalues --- 0.39428 0.39440 0.39699 0.39826 0.39903 Eigenvalues --- 0.40021 0.40162 0.40251 0.58708 0.66607 Eigenvalues --- 0.68035 0.80944 Eigenvectors required to have negative eigenvalues: R10 R7 D60 D11 D50 1 -0.47095 0.47095 -0.15842 -0.15842 -0.15842 D1 D14 D63 D53 D4 1 -0.15842 -0.15714 -0.15714 -0.15714 -0.15714 RFO step: Lambda0=4.163336342D-17 Lambda=-1.47438130D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.03343485 RMS(Int)= 0.00196212 Iteration 2 RMS(Cart)= 0.00168107 RMS(Int)= 0.00067087 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00067086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067086 ClnCor: largest displacement from symmetrization is 3.76D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00350 0.00000 0.00092 0.00092 2.03401 R2 2.47347 0.06592 0.00000 0.02710 0.02723 2.50071 R3 2.47347 0.06592 0.00000 0.02710 0.02723 2.50071 R4 3.82078 0.14148 0.00000 0.22776 0.22787 4.04865 R5 2.02752 -0.00006 0.00000 0.00123 0.00123 2.02874 R6 2.02841 -0.00188 0.00000 -0.00084 -0.00084 2.02757 R7 3.85988 0.08714 0.00000 -0.01424 -0.01447 3.84541 R8 2.02841 -0.00188 0.00000 -0.00084 -0.00084 2.02757 R9 2.02752 -0.00006 0.00000 0.00123 0.00123 2.02874 R10 3.85988 0.08714 0.00000 -0.01424 -0.01447 3.84541 R11 2.03308 -0.00350 0.00000 0.00092 0.00092 2.03401 R12 2.47347 0.06592 0.00000 0.02710 0.02723 2.50071 R13 2.47347 0.06592 0.00000 0.02710 0.02723 2.50071 R14 2.02752 -0.00006 0.00000 0.00123 0.00123 2.02874 R15 2.02841 -0.00188 0.00000 -0.00084 -0.00084 2.02757 R16 2.02841 -0.00188 0.00000 -0.00084 -0.00084 2.02757 R17 2.02752 -0.00006 0.00000 0.00123 0.00123 2.02874 A1 2.08655 -0.00935 0.00000 -0.00304 -0.00241 2.08414 A2 2.08655 -0.00935 0.00000 -0.00304 -0.00241 2.08414 A3 1.92642 0.00200 0.00000 0.04001 0.03942 1.96584 A4 2.10881 0.01941 0.00000 0.00857 0.00609 2.11491 A5 1.42036 -0.00433 0.00000 -0.03990 -0.03927 1.38108 A6 1.42036 -0.00433 0.00000 -0.03990 -0.03927 1.38108 A7 2.08714 0.01076 0.00000 0.00524 0.00348 2.09062 A8 2.14855 -0.00863 0.00000 -0.00426 -0.00413 2.14442 A9 1.40597 0.01600 0.00000 0.04925 0.04945 1.45542 A10 2.04651 -0.00256 0.00000 -0.00323 -0.00290 2.04361 A11 1.47878 0.01032 0.00000 0.04072 0.04101 1.51979 A12 1.87089 -0.01549 0.00000 -0.04355 -0.04382 1.82706 A13 2.14855 -0.00863 0.00000 -0.00426 -0.00413 2.14442 A14 2.08714 0.01076 0.00000 0.00524 0.00348 2.09062 A15 1.40597 0.01600 0.00000 0.04925 0.04945 1.45542 A16 2.04651 -0.00256 0.00000 -0.00323 -0.00290 2.04361 A17 1.87089 -0.01549 0.00000 -0.04355 -0.04382 1.82706 A18 1.47878 0.01032 0.00000 0.04072 0.04101 1.51979 A19 1.92642 0.00200 0.00000 0.04001 0.03942 1.96584 A20 1.42036 -0.00433 0.00000 -0.03990 -0.03927 1.38108 A21 1.42036 -0.00433 0.00000 -0.03990 -0.03927 1.38108 A22 2.08655 -0.00935 0.00000 -0.00304 -0.00241 2.08414 A23 2.08655 -0.00935 0.00000 -0.00304 -0.00241 2.08414 A24 2.10881 0.01941 0.00000 0.00857 0.00609 2.11491 A25 1.40597 0.01600 0.00000 0.04925 0.04945 1.45542 A26 1.47878 0.01032 0.00000 0.04072 0.04101 1.51979 A27 1.87089 -0.01549 0.00000 -0.04355 -0.04382 1.82706 A28 2.08714 0.01076 0.00000 0.00524 0.00348 2.09062 A29 2.14855 -0.00863 0.00000 -0.00426 -0.00413 2.14442 A30 2.04651 -0.00256 0.00000 -0.00323 -0.00290 2.04361 A31 1.40597 0.01600 0.00000 0.04925 0.04945 1.45542 A32 1.87089 -0.01549 0.00000 -0.04355 -0.04382 1.82706 A33 1.47878 0.01032 0.00000 0.04072 0.04101 1.51979 A34 2.14855 -0.00863 0.00000 -0.00426 -0.00413 2.14442 A35 2.08714 0.01076 0.00000 0.00524 0.00348 2.09062 A36 2.04651 -0.00256 0.00000 -0.00323 -0.00290 2.04361 D1 0.04011 0.01032 0.00000 0.04009 0.04009 0.08021 D2 3.13270 -0.00029 0.00000 -0.01596 -0.01607 3.11663 D3 -1.32774 -0.00866 0.00000 -0.03689 -0.03705 -1.36479 D4 -3.04721 -0.00439 0.00000 -0.01319 -0.01313 -3.06034 D5 0.04538 -0.01500 0.00000 -0.06924 -0.06929 -0.02391 D6 1.86812 -0.02337 0.00000 -0.09017 -0.09027 1.77785 D7 1.93544 0.00996 0.00000 0.06417 0.06418 1.99962 D8 -1.25515 -0.00065 0.00000 0.00812 0.00802 -1.24713 D9 0.56759 -0.00902 0.00000 -0.01281 -0.01296 0.55463 D10 -3.13270 0.00029 0.00000 0.01596 0.01607 -3.11663 D11 -0.04011 -0.01032 0.00000 -0.04009 -0.04009 -0.08021 D12 1.32774 0.00866 0.00000 0.03689 0.03705 1.36479 D13 -0.04538 0.01500 0.00000 0.06924 0.06929 0.02391 D14 3.04721 0.00439 0.00000 0.01319 0.01313 3.06034 D15 -1.86812 0.02337 0.00000 0.09017 0.09027 -1.77785 D16 1.25515 0.00065 0.00000 -0.00812 -0.00802 1.24713 D17 -1.93544 -0.00996 0.00000 -0.06417 -0.06418 -1.99962 D18 -0.56759 0.00902 0.00000 0.01281 0.01296 -0.55463 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.07490 0.01140 0.00000 0.01567 0.01596 1.09086 D21 -1.07490 -0.01140 0.00000 -0.01567 -0.01596 -1.09086 D22 1.07490 0.01140 0.00000 0.01567 0.01596 1.09086 D23 -0.99179 0.02279 0.00000 0.03135 0.03192 -0.95988 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.07490 -0.01140 0.00000 -0.01567 -0.01596 -1.09086 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.99179 -0.02279 0.00000 -0.03135 -0.03192 0.95988 D28 -0.98330 0.01064 0.00000 -0.02151 -0.01939 -1.00268 D29 -3.09856 0.00542 0.00000 -0.00647 -0.00618 -3.10474 D30 1.14383 0.00583 0.00000 -0.01297 -0.01194 1.13190 D31 -3.09856 0.00542 0.00000 -0.00647 -0.00618 -3.10474 D32 1.06936 0.00021 0.00000 0.00858 0.00703 1.07638 D33 -0.97143 0.00062 0.00000 0.00207 0.00127 -0.97016 D34 1.14383 0.00583 0.00000 -0.01297 -0.01194 1.13190 D35 -0.97143 0.00062 0.00000 0.00207 0.00127 -0.97016 D36 -3.01222 0.00103 0.00000 -0.00443 -0.00449 -3.01671 D37 0.98330 -0.01064 0.00000 0.02151 0.01939 1.00268 D38 -1.14383 -0.00583 0.00000 0.01297 0.01194 -1.13190 D39 3.09856 -0.00542 0.00000 0.00647 0.00618 3.10474 D40 -1.14383 -0.00583 0.00000 0.01297 0.01194 -1.13190 D41 3.01222 -0.00103 0.00000 0.00443 0.00449 3.01671 D42 0.97143 -0.00062 0.00000 -0.00207 -0.00127 0.97016 D43 3.09856 -0.00542 0.00000 0.00647 0.00618 3.10474 D44 0.97143 -0.00062 0.00000 -0.00207 -0.00127 0.97016 D45 -1.06936 -0.00021 0.00000 -0.00858 -0.00703 -1.07638 D46 0.56759 -0.00902 0.00000 -0.01281 -0.01296 0.55463 D47 1.93544 0.00996 0.00000 0.06417 0.06418 1.99962 D48 -1.25515 -0.00065 0.00000 0.00812 0.00802 -1.24713 D49 -1.32774 -0.00866 0.00000 -0.03689 -0.03705 -1.36479 D50 0.04011 0.01032 0.00000 0.04009 0.04009 0.08021 D51 3.13270 -0.00029 0.00000 -0.01596 -0.01607 3.11663 D52 1.86812 -0.02337 0.00000 -0.09017 -0.09027 1.77785 D53 -3.04721 -0.00439 0.00000 -0.01319 -0.01313 -3.06034 D54 0.04538 -0.01500 0.00000 -0.06924 -0.06929 -0.02391 D55 -0.56759 0.00902 0.00000 0.01281 0.01296 -0.55463 D56 1.25515 0.00065 0.00000 -0.00812 -0.00802 1.24713 D57 -1.93544 -0.00996 0.00000 -0.06417 -0.06418 -1.99962 D58 1.32774 0.00866 0.00000 0.03689 0.03705 1.36479 D59 -3.13270 0.00029 0.00000 0.01596 0.01607 -3.11663 D60 -0.04011 -0.01032 0.00000 -0.04009 -0.04009 -0.08021 D61 -1.86812 0.02337 0.00000 0.09017 0.09027 -1.77785 D62 -0.04538 0.01500 0.00000 0.06924 0.06929 0.02391 D63 3.04721 0.00439 0.00000 0.01319 0.01313 3.06034 Item Value Threshold Converged? Maximum Force 0.141480 0.000450 NO RMS Force 0.023426 0.000300 NO Maximum Displacement 0.146492 0.001800 NO RMS Displacement 0.034751 0.001200 NO Predicted change in Energy=-6.077375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894237 -0.589802 0.000000 2 1 0 0.693046 -1.647182 0.000000 3 6 0 1.016294 0.048502 1.152751 4 1 0 0.987819 -0.503058 2.073354 5 1 0 1.238565 1.096169 1.217517 6 6 0 1.016294 0.048502 -1.152751 7 1 0 1.238565 1.096169 -1.217517 8 1 0 0.987819 -0.503058 -2.073354 9 6 0 -0.894237 0.589802 0.000000 10 1 0 -0.693046 1.647182 0.000000 11 6 0 -1.016294 -0.048502 1.152751 12 1 0 -0.987819 0.503058 2.073354 13 1 0 -1.238565 -1.096169 1.217517 14 6 0 -1.016294 -0.048502 -1.152751 15 1 0 -1.238565 -1.096169 -1.217517 16 1 0 -0.987819 0.503058 -2.073354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076350 0.000000 3 C 1.323316 2.075733 0.000000 4 H 2.077276 2.386358 1.073564 0.000000 5 H 2.107939 3.050559 1.072942 1.831081 0.000000 6 C 1.323316 2.075733 2.305502 3.273039 2.600996 7 H 2.107939 3.050559 2.600996 3.667456 2.435034 8 H 2.077276 2.386358 3.273039 4.146707 3.667456 9 C 2.142454 2.742911 2.296077 3.005874 2.507509 10 H 2.742911 3.574084 2.608918 3.427482 2.348847 11 C 2.296077 2.608918 2.034901 2.251799 2.529596 12 H 3.005874 3.427482 2.251799 2.217075 2.457850 13 H 2.507509 2.348847 2.529596 2.457850 3.307948 14 C 2.296077 2.608918 3.075088 3.825028 3.465954 15 H 2.507509 2.348847 3.465954 4.017262 4.107543 16 H 3.005874 3.427482 3.825028 4.702191 4.017262 6 7 8 9 10 6 C 0.000000 7 H 1.072942 0.000000 8 H 1.073564 1.831081 0.000000 9 C 2.296077 2.507509 3.005874 0.000000 10 H 2.608918 2.348847 3.427482 1.076350 0.000000 11 C 3.075088 3.465954 3.825028 1.323316 2.075733 12 H 3.825028 4.017262 4.702191 2.077276 2.386358 13 H 3.465954 4.107543 4.017262 2.107939 3.050559 14 C 2.034901 2.529596 2.251799 1.323316 2.075733 15 H 2.529596 3.307948 2.457850 2.107939 3.050559 16 H 2.251799 2.457850 2.217075 2.077276 2.386358 11 12 13 14 15 11 C 0.000000 12 H 1.073564 0.000000 13 H 1.072942 1.831081 0.000000 14 C 2.305502 3.273039 2.600996 0.000000 15 H 2.600996 3.667456 2.435034 1.072942 0.000000 16 H 3.273039 4.146707 3.667456 1.073564 1.831081 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 0.323702 1.021148 0.000000 2 1 0 1.395881 1.115812 0.000000 3 6 0 -0.323702 0.964584 1.152751 4 1 0 0.214733 1.087541 2.073354 5 1 0 -1.392282 0.892850 1.217517 6 6 0 -0.323702 0.964584 -1.152751 7 1 0 -1.392282 0.892850 -1.217517 8 1 0 0.214733 1.087541 -2.073354 9 6 0 -0.323702 -1.021148 0.000000 10 1 0 -1.395881 -1.115812 0.000000 11 6 0 0.323702 -0.964584 1.152751 12 1 0 -0.214733 -1.087541 2.073354 13 1 0 1.392282 -0.892850 1.217517 14 6 0 0.323702 -0.964584 -1.152751 15 1 0 1.392282 -0.892850 -1.217517 16 1 0 -0.214733 -1.087541 -2.073354 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0715625 4.7890009 3.0028517 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 246.3473372078 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= 4.35D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000000 0.000000 -0.008405 Ang= -0.96 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (BU) (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) = -231.462841887 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.9956 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 0.176079831 -0.083571340 0.000000000 2 1 0.001182273 0.002581885 0.000000000 3 6 0.007710314 -0.018956715 0.055693591 4 1 0.013543005 0.001486074 0.001184840 5 1 0.002441524 -0.001932229 0.000439438 6 6 0.007710314 -0.018956715 -0.055693591 7 1 0.002441524 -0.001932229 -0.000439438 8 1 0.013543005 0.001486074 -0.001184840 9 6 -0.176079831 0.083571340 0.000000000 10 1 -0.001182273 -0.002581885 0.000000000 11 6 -0.007710314 0.018956715 0.055693591 12 1 -0.013543005 -0.001486074 0.001184840 13 1 -0.002441524 0.001932229 0.000439438 14 6 -0.007710314 0.018956715 -0.055693591 15 1 -0.002441524 0.001932229 -0.000439438 16 1 -0.013543005 -0.001486074 -0.001184840 ------------------------------------------------------------------- Cartesian Forces: Max 0.176079831 RMS 0.043508299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114693469 RMS 0.018309292 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 --- -0.10691 0.00683 0.01658 0.01703 0.01961 Eigenvalues --- 0.02178 0.02309 0.02571 0.02637 0.02724 Eigenvalues --- 0.02749 0.03119 0.03668 0.03929 0.05060 Eigenvalues --- 0.05819 0.05951 0.06683 0.06801 0.07086 Eigenvalues --- 0.07151 0.08097 0.08494 0.10364 0.11561 Eigenvalues --- 0.12751 0.13675 0.22548 0.38872 0.38897 Eigenvalues --- 0.39427 0.39440 0.39699 0.39819 0.39903 Eigenvalues --- 0.40021 0.40162 0.40246 0.58546 0.66576 Eigenvalues --- 0.68007 0.80479 Eigenvectors required to have negative eigenvalues: R10 R7 D50 D1 D60 1 0.47688 -0.47688 0.15650 0.15650 0.15650 D11 D14 D63 D53 D4 1 0.15650 0.15648 0.15648 0.15648 0.15648 RFO step: Lambda0=2.775557562D-17 Lambda=-1.11417839D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.03312769 RMS(Int)= 0.00257138 Iteration 2 RMS(Cart)= 0.00233205 RMS(Int)= 0.00045957 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00045957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045957 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03401 -0.00276 0.00000 -0.00005 -0.00005 2.03396 R2 2.50071 0.04862 0.00000 0.03363 0.03346 2.53417 R3 2.50071 0.04862 0.00000 0.03363 0.03346 2.53417 R4 4.04865 0.11469 0.00000 0.23876 0.23869 4.28734 R5 2.02874 -0.00011 0.00000 0.00031 0.00031 2.02905 R6 2.02757 -0.00135 0.00000 -0.00025 -0.00025 2.02732 R7 3.84541 0.06545 0.00000 0.05847 0.05873 3.90413 R8 2.02757 -0.00135 0.00000 -0.00025 -0.00025 2.02732 R9 2.02874 -0.00011 0.00000 0.00031 0.00031 2.02905 R10 3.84541 0.06545 0.00000 0.05847 0.05873 3.90413 R11 2.03401 -0.00276 0.00000 -0.00005 -0.00005 2.03396 R12 2.50071 0.04862 0.00000 0.03363 0.03346 2.53417 R13 2.50071 0.04862 0.00000 0.03363 0.03346 2.53417 R14 2.02874 -0.00011 0.00000 0.00031 0.00031 2.02905 R15 2.02757 -0.00135 0.00000 -0.00025 -0.00025 2.02732 R16 2.02757 -0.00135 0.00000 -0.00025 -0.00025 2.02732 R17 2.02874 -0.00011 0.00000 0.00031 0.00031 2.02905 A1 2.08414 -0.00697 0.00000 -0.00749 -0.00725 2.07689 A2 2.08414 -0.00697 0.00000 -0.00749 -0.00725 2.07689 A3 1.96584 0.00196 0.00000 0.01661 0.01658 1.98241 A4 2.11491 0.01395 0.00000 0.01502 0.01365 2.12855 A5 1.38108 -0.00367 0.00000 -0.02344 -0.02323 1.35785 A6 1.38108 -0.00367 0.00000 -0.02344 -0.02323 1.35785 A7 2.09062 0.00765 0.00000 0.00753 0.00656 2.09718 A8 2.14442 -0.00665 0.00000 -0.00830 -0.00831 2.13611 A9 1.45542 0.01313 0.00000 0.04211 0.04186 1.49728 A10 2.04361 -0.00186 0.00000 -0.00284 -0.00259 2.04102 A11 1.51979 0.00913 0.00000 0.03224 0.03221 1.55200 A12 1.82706 -0.01272 0.00000 -0.03836 -0.03817 1.78889 A13 2.14442 -0.00665 0.00000 -0.00830 -0.00831 2.13611 A14 2.09062 0.00765 0.00000 0.00753 0.00656 2.09718 A15 1.45542 0.01313 0.00000 0.04211 0.04186 1.49728 A16 2.04361 -0.00186 0.00000 -0.00284 -0.00259 2.04102 A17 1.82706 -0.01272 0.00000 -0.03836 -0.03817 1.78889 A18 1.51979 0.00913 0.00000 0.03224 0.03221 1.55200 A19 1.96584 0.00196 0.00000 0.01661 0.01658 1.98241 A20 1.38108 -0.00367 0.00000 -0.02344 -0.02323 1.35785 A21 1.38108 -0.00367 0.00000 -0.02344 -0.02323 1.35785 A22 2.08414 -0.00697 0.00000 -0.00749 -0.00725 2.07689 A23 2.08414 -0.00697 0.00000 -0.00749 -0.00725 2.07689 A24 2.11491 0.01395 0.00000 0.01502 0.01365 2.12855 A25 1.45542 0.01313 0.00000 0.04211 0.04186 1.49728 A26 1.51979 0.00913 0.00000 0.03224 0.03221 1.55200 A27 1.82706 -0.01272 0.00000 -0.03836 -0.03817 1.78889 A28 2.09062 0.00765 0.00000 0.00753 0.00656 2.09718 A29 2.14442 -0.00665 0.00000 -0.00830 -0.00831 2.13611 A30 2.04361 -0.00186 0.00000 -0.00284 -0.00259 2.04102 A31 1.45542 0.01313 0.00000 0.04211 0.04186 1.49728 A32 1.82706 -0.01272 0.00000 -0.03836 -0.03817 1.78889 A33 1.51979 0.00913 0.00000 0.03224 0.03221 1.55200 A34 2.14442 -0.00665 0.00000 -0.00830 -0.00831 2.13611 A35 2.09062 0.00765 0.00000 0.00753 0.00656 2.09718 A36 2.04361 -0.00186 0.00000 -0.00284 -0.00259 2.04102 D1 0.08021 0.00907 0.00000 0.03303 0.03304 0.11325 D2 3.11663 -0.00090 0.00000 -0.00894 -0.00894 3.10769 D3 -1.36479 -0.00791 0.00000 -0.02810 -0.02812 -1.39291 D4 -3.06034 -0.00370 0.00000 -0.01254 -0.01275 -3.07309 D5 -0.02391 -0.01367 0.00000 -0.05451 -0.05473 -0.07864 D6 1.77785 -0.02069 0.00000 -0.07366 -0.07391 1.70394 D7 1.99962 0.00937 0.00000 0.03967 0.04003 2.03965 D8 -1.24713 -0.00059 0.00000 -0.00231 -0.00195 -1.24909 D9 0.55463 -0.00761 0.00000 -0.02146 -0.02113 0.53350 D10 -3.11663 0.00090 0.00000 0.00894 0.00894 -3.10769 D11 -0.08021 -0.00907 0.00000 -0.03303 -0.03304 -0.11325 D12 1.36479 0.00791 0.00000 0.02810 0.02812 1.39291 D13 0.02391 0.01367 0.00000 0.05451 0.05473 0.07864 D14 3.06034 0.00370 0.00000 0.01254 0.01275 3.07309 D15 -1.77785 0.02069 0.00000 0.07366 0.07391 -1.70394 D16 1.24713 0.00059 0.00000 0.00231 0.00195 1.24909 D17 -1.99962 -0.00937 0.00000 -0.03967 -0.04003 -2.03965 D18 -0.55463 0.00761 0.00000 0.02146 0.02113 -0.53350 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.09086 0.00891 0.00000 0.01678 0.01678 1.10764 D21 -1.09086 -0.00891 0.00000 -0.01678 -0.01678 -1.10764 D22 1.09086 0.00891 0.00000 0.01678 0.01678 1.10764 D23 -0.95988 0.01782 0.00000 0.03356 0.03357 -0.92631 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -1.09086 -0.00891 0.00000 -0.01678 -0.01678 -1.10764 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 0.95988 -0.01782 0.00000 -0.03356 -0.03357 0.92631 D28 -1.00268 0.00880 0.00000 -0.00236 -0.00055 -1.00323 D29 -3.10474 0.00421 0.00000 0.00067 0.00105 -3.10369 D30 1.13190 0.00467 0.00000 -0.00207 -0.00119 1.13070 D31 -3.10474 0.00421 0.00000 0.00067 0.00105 -3.10369 D32 1.07638 -0.00039 0.00000 0.00369 0.00264 1.07903 D33 -0.97016 0.00007 0.00000 0.00096 0.00040 -0.96976 D34 1.13190 0.00467 0.00000 -0.00207 -0.00119 1.13070 D35 -0.97016 0.00007 0.00000 0.00096 0.00040 -0.96976 D36 -3.01671 0.00053 0.00000 -0.00178 -0.00184 -3.01855 D37 1.00268 -0.00880 0.00000 0.00236 0.00055 1.00323 D38 -1.13190 -0.00467 0.00000 0.00207 0.00119 -1.13070 D39 3.10474 -0.00421 0.00000 -0.00067 -0.00105 3.10369 D40 -1.13190 -0.00467 0.00000 0.00207 0.00119 -1.13070 D41 3.01671 -0.00053 0.00000 0.00178 0.00184 3.01855 D42 0.97016 -0.00007 0.00000 -0.00096 -0.00040 0.96976 D43 3.10474 -0.00421 0.00000 -0.00067 -0.00105 3.10369 D44 0.97016 -0.00007 0.00000 -0.00096 -0.00040 0.96976 D45 -1.07638 0.00039 0.00000 -0.00369 -0.00264 -1.07903 D46 0.55463 -0.00761 0.00000 -0.02146 -0.02113 0.53350 D47 1.99962 0.00937 0.00000 0.03967 0.04003 2.03965 D48 -1.24713 -0.00059 0.00000 -0.00231 -0.00195 -1.24909 D49 -1.36479 -0.00791 0.00000 -0.02810 -0.02812 -1.39291 D50 0.08021 0.00907 0.00000 0.03303 0.03304 0.11325 D51 3.11663 -0.00090 0.00000 -0.00894 -0.00894 3.10769 D52 1.77785 -0.02069 0.00000 -0.07366 -0.07391 1.70394 D53 -3.06034 -0.00370 0.00000 -0.01254 -0.01275 -3.07309 D54 -0.02391 -0.01367 0.00000 -0.05451 -0.05473 -0.07864 D55 -0.55463 0.00761 0.00000 0.02146 0.02113 -0.53350 D56 1.24713 0.00059 0.00000 0.00231 0.00195 1.24909 D57 -1.99962 -0.00937 0.00000 -0.03967 -0.04003 -2.03965 D58 1.36479 0.00791 0.00000 0.02810 0.02812 1.39291 D59 -3.11663 0.00090 0.00000 0.00894 0.00894 -3.10769 D60 -0.08021 -0.00907 0.00000 -0.03303 -0.03304 -0.11325 D61 -1.77785 0.02069 0.00000 0.07366 0.07391 -1.70394 D62 0.02391 0.01367 0.00000 0.05451 0.05473 0.07864 D63 3.06034 0.00370 0.00000 0.01254 0.01275 3.07309 Item Value Threshold Converged? Maximum Force 0.114693 0.000450 NO RMS Force 0.018309 0.000300 NO Maximum Displacement 0.147348 0.001800 NO RMS Displacement 0.035226 0.001200 NO Predicted change in Energy=-5.346535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949802 -0.620239 0.000000 2 1 0 0.771019 -1.681612 0.000000 3 6 0 1.032686 0.025039 1.172643 4 1 0 1.025877 -0.526783 2.093692 5 1 0 1.239403 1.075775 1.237041 6 6 0 1.032686 0.025039 -1.172643 7 1 0 1.239403 1.075775 -1.237041 8 1 0 1.025877 -0.526783 -2.093692 9 6 0 -0.949802 0.620239 0.000000 10 1 0 -0.771019 1.681612 0.000000 11 6 0 -1.032686 -0.025039 1.172643 12 1 0 -1.025877 0.526783 2.093692 13 1 0 -1.239403 -1.075775 1.237041 14 6 0 -1.032686 -0.025039 -1.172643 15 1 0 -1.239403 -1.075775 -1.237041 16 1 0 -1.025877 0.526783 -2.093692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076325 0.000000 3 C 1.341024 2.087156 0.000000 4 H 2.097158 2.404606 1.073725 0.000000 5 H 2.119104 3.058241 1.072812 1.829655 0.000000 6 C 1.341024 2.087156 2.345286 3.312628 2.636921 7 H 2.119104 3.058241 2.636921 3.702373 2.474081 8 H 2.097158 2.404606 3.312628 4.187385 3.702373 9 C 2.268761 2.873976 2.378994 3.098792 2.555465 10 H 2.873976 3.699886 2.715267 3.534033 2.437027 11 C 2.378994 2.715267 2.065979 2.310359 2.525535 12 H 3.098792 3.534033 2.310359 2.306446 2.483291 13 H 2.555465 2.437027 2.525535 2.483291 3.282323 14 C 2.378994 2.715267 3.125482 3.893376 3.490094 15 H 2.555465 2.437027 3.490094 4.065300 4.110319 16 H 3.098792 3.534033 3.893376 4.780574 4.065300 6 7 8 9 10 6 C 0.000000 7 H 1.072812 0.000000 8 H 1.073725 1.829655 0.000000 9 C 2.378994 2.555465 3.098792 0.000000 10 H 2.715267 2.437027 3.534033 1.076325 0.000000 11 C 3.125482 3.490094 3.893376 1.341024 2.087156 12 H 3.893376 4.065300 4.780574 2.097158 2.404606 13 H 3.490094 4.110319 4.065300 2.119104 3.058241 14 C 2.065979 2.525535 2.310359 1.341024 2.087156 15 H 2.525535 3.282323 2.483291 2.119104 3.058241 16 H 2.310359 2.483291 2.306446 2.097158 2.404606 11 12 13 14 15 11 C 0.000000 12 H 1.073725 0.000000 13 H 1.072812 1.829655 0.000000 14 C 2.345286 3.312628 2.636921 0.000000 15 H 2.636921 3.702373 2.474081 1.072812 0.000000 16 H 3.312628 4.187385 3.702373 1.073725 1.829655 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 0.320929 1.088037 0.000000 2 1 0 1.388885 1.222001 0.000000 3 6 0 -0.320929 0.981871 1.172643 4 1 0 0.209545 1.134026 2.093692 5 1 0 -1.386730 0.877720 1.237041 6 6 0 -0.320929 0.981871 -1.172643 7 1 0 -1.386730 0.877720 -1.237041 8 1 0 0.209545 1.134026 -2.093692 9 6 0 -0.320929 -1.088037 0.000000 10 1 0 -1.388885 -1.222001 0.000000 11 6 0 0.320929 -0.981871 1.172643 12 1 0 -0.209545 -1.134026 2.093692 13 1 0 1.386730 -0.877720 1.237041 14 6 0 0.320929 -0.981871 -1.172643 15 1 0 1.386730 -0.877720 -1.237041 16 1 0 -0.209545 -1.134026 -2.093692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8030558 4.6666986 2.8614715 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 242.0871320198 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= 5.00D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004283 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (BU) (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) = -231.517575780 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.9976 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 0.137371898 -0.055553732 0.000000000 2 1 0.001586863 0.001627336 0.000000000 3 6 -0.006821388 -0.019360228 0.033042678 4 1 0.011011734 0.001128094 0.000450237 5 1 0.003163824 -0.001543548 0.000193034 6 6 -0.006821388 -0.019360228 -0.033042678 7 1 0.003163824 -0.001543548 -0.000193034 8 1 0.011011734 0.001128094 -0.000450237 9 6 -0.137371898 0.055553732 0.000000000 10 1 -0.001586863 -0.001627336 0.000000000 11 6 0.006821388 0.019360228 0.033042678 12 1 -0.011011734 -0.001128094 0.000450237 13 1 -0.003163824 0.001543548 0.000193034 14 6 0.006821388 0.019360228 -0.033042678 15 1 -0.003163824 0.001543548 -0.000193034 16 1 -0.011011734 -0.001128094 -0.000450237 ------------------------------------------------------------------- Cartesian Forces: Max 0.137371898 RMS 0.032441669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083061590 RMS 0.012575156 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 --- -0.10656 0.01614 0.01656 0.01956 0.02110 Eigenvalues --- 0.02177 0.02568 0.02594 0.02634 0.02716 Eigenvalues --- 0.02737 0.03255 0.03658 0.03916 0.05118 Eigenvalues --- 0.05800 0.05936 0.06668 0.06792 0.07069 Eigenvalues --- 0.07156 0.08061 0.08427 0.10305 0.11432 Eigenvalues --- 0.12627 0.13570 0.17829 0.38852 0.38895 Eigenvalues --- 0.39427 0.39440 0.39698 0.39799 0.39903 Eigenvalues --- 0.40020 0.40162 0.40220 0.58334 0.66512 Eigenvalues --- 0.67983 0.79322 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 -0.48290 0.48290 -0.15567 -0.15567 -0.15567 D4 D60 D11 D50 D1 1 -0.15567 -0.15474 -0.15474 -0.15474 -0.15474 RFO step: Lambda0=0.000000000D+00 Lambda=-7.65070369D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.03278497 RMS(Int)= 0.00286564 Iteration 2 RMS(Cart)= 0.00260066 RMS(Int)= 0.00048906 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00048905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048905 ClnCor: largest displacement from symmetrization is 9.67D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 -0.00187 0.00000 -0.00046 -0.00046 2.03350 R2 2.53417 0.02802 0.00000 0.02669 0.02655 2.56072 R3 2.53417 0.02802 0.00000 0.02669 0.02655 2.56072 R4 4.28734 0.08306 0.00000 0.24336 0.24312 4.53045 R5 2.02905 -0.00026 0.00000 -0.00020 -0.00020 2.02885 R6 2.02732 -0.00089 0.00000 -0.00035 -0.00035 2.02697 R7 3.90413 0.04320 0.00000 0.05492 0.05523 3.95937 R8 2.02732 -0.00089 0.00000 -0.00035 -0.00035 2.02697 R9 2.02905 -0.00026 0.00000 -0.00020 -0.00020 2.02885 R10 3.90413 0.04320 0.00000 0.05492 0.05523 3.95937 R11 2.03396 -0.00187 0.00000 -0.00046 -0.00046 2.03350 R12 2.53417 0.02802 0.00000 0.02669 0.02655 2.56072 R13 2.53417 0.02802 0.00000 0.02669 0.02655 2.56072 R14 2.02905 -0.00026 0.00000 -0.00020 -0.00020 2.02885 R15 2.02732 -0.00089 0.00000 -0.00035 -0.00035 2.02697 R16 2.02732 -0.00089 0.00000 -0.00035 -0.00035 2.02697 R17 2.02905 -0.00026 0.00000 -0.00020 -0.00020 2.02885 A1 2.07689 -0.00439 0.00000 -0.00626 -0.00597 2.07092 A2 2.07689 -0.00439 0.00000 -0.00626 -0.00597 2.07092 A3 1.98241 0.00172 0.00000 0.01774 0.01774 2.00015 A4 2.12855 0.00839 0.00000 0.01069 0.00913 2.13769 A5 1.35785 -0.00324 0.00000 -0.02473 -0.02461 1.33324 A6 1.35785 -0.00324 0.00000 -0.02473 -0.02461 1.33324 A7 2.09718 0.00444 0.00000 0.00469 0.00356 2.10075 A8 2.13611 -0.00438 0.00000 -0.00833 -0.00842 2.12769 A9 1.49728 0.01006 0.00000 0.04354 0.04335 1.54062 A10 2.04102 -0.00111 0.00000 -0.00233 -0.00213 2.03889 A11 1.55200 0.00748 0.00000 0.03424 0.03420 1.58619 A12 1.78889 -0.00970 0.00000 -0.03587 -0.03565 1.75325 A13 2.13611 -0.00438 0.00000 -0.00833 -0.00842 2.12769 A14 2.09718 0.00444 0.00000 0.00469 0.00356 2.10075 A15 1.49728 0.01006 0.00000 0.04354 0.04335 1.54062 A16 2.04102 -0.00111 0.00000 -0.00233 -0.00213 2.03889 A17 1.78889 -0.00970 0.00000 -0.03587 -0.03565 1.75325 A18 1.55200 0.00748 0.00000 0.03424 0.03420 1.58619 A19 1.98241 0.00172 0.00000 0.01774 0.01774 2.00015 A20 1.35785 -0.00324 0.00000 -0.02473 -0.02461 1.33324 A21 1.35785 -0.00324 0.00000 -0.02473 -0.02461 1.33324 A22 2.07689 -0.00439 0.00000 -0.00626 -0.00597 2.07092 A23 2.07689 -0.00439 0.00000 -0.00626 -0.00597 2.07092 A24 2.12855 0.00839 0.00000 0.01069 0.00913 2.13769 A25 1.49728 0.01006 0.00000 0.04354 0.04335 1.54062 A26 1.55200 0.00748 0.00000 0.03424 0.03420 1.58619 A27 1.78889 -0.00970 0.00000 -0.03587 -0.03565 1.75325 A28 2.09718 0.00444 0.00000 0.00469 0.00356 2.10075 A29 2.13611 -0.00438 0.00000 -0.00833 -0.00842 2.12769 A30 2.04102 -0.00111 0.00000 -0.00233 -0.00213 2.03889 A31 1.49728 0.01006 0.00000 0.04354 0.04335 1.54062 A32 1.78889 -0.00970 0.00000 -0.03587 -0.03565 1.75325 A33 1.55200 0.00748 0.00000 0.03424 0.03420 1.58619 A34 2.13611 -0.00438 0.00000 -0.00833 -0.00842 2.12769 A35 2.09718 0.00444 0.00000 0.00469 0.00356 2.10075 A36 2.04102 -0.00111 0.00000 -0.00233 -0.00213 2.03889 D1 0.11325 0.00744 0.00000 0.03509 0.03509 0.14833 D2 3.10769 -0.00126 0.00000 -0.01425 -0.01424 3.09346 D3 -1.39291 -0.00666 0.00000 -0.02973 -0.02973 -1.42263 D4 -3.07309 -0.00296 0.00000 -0.01310 -0.01332 -3.08640 D5 -0.07864 -0.01166 0.00000 -0.06245 -0.06264 -0.14128 D6 1.70394 -0.01707 0.00000 -0.07793 -0.07813 1.62581 D7 2.03965 0.00787 0.00000 0.04290 0.04322 2.08288 D8 -1.24909 -0.00083 0.00000 -0.00644 -0.00610 -1.25518 D9 0.53350 -0.00624 0.00000 -0.02192 -0.02159 0.51191 D10 -3.10769 0.00126 0.00000 0.01425 0.01424 -3.09346 D11 -0.11325 -0.00744 0.00000 -0.03509 -0.03509 -0.14833 D12 1.39291 0.00666 0.00000 0.02973 0.02973 1.42263 D13 0.07864 0.01166 0.00000 0.06245 0.06264 0.14128 D14 3.07309 0.00296 0.00000 0.01310 0.01332 3.08640 D15 -1.70394 0.01707 0.00000 0.07793 0.07813 -1.62581 D16 1.24909 0.00083 0.00000 0.00644 0.00610 1.25518 D17 -2.03965 -0.00787 0.00000 -0.04290 -0.04322 -2.08288 D18 -0.53350 0.00624 0.00000 0.02192 0.02159 -0.51191 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.10764 0.00607 0.00000 0.01665 0.01668 1.12432 D21 -1.10764 -0.00607 0.00000 -0.01665 -0.01668 -1.12432 D22 1.10764 0.00607 0.00000 0.01665 0.01668 1.12432 D23 -0.92631 0.01213 0.00000 0.03330 0.03337 -0.89295 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.10764 -0.00607 0.00000 -0.01665 -0.01668 -1.12432 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.92631 -0.01213 0.00000 -0.03330 -0.03337 0.89295 D28 -1.00323 0.00579 0.00000 -0.00088 0.00099 -1.00224 D29 -3.10369 0.00270 0.00000 0.00053 0.00091 -3.10279 D30 1.13070 0.00296 0.00000 -0.00193 -0.00101 1.12969 D31 -3.10369 0.00270 0.00000 0.00053 0.00091 -3.10279 D32 1.07903 -0.00039 0.00000 0.00195 0.00083 1.07985 D33 -0.96976 -0.00014 0.00000 -0.00051 -0.00109 -0.97085 D34 1.13070 0.00296 0.00000 -0.00193 -0.00101 1.12969 D35 -0.96976 -0.00014 0.00000 -0.00051 -0.00109 -0.97085 D36 -3.01855 0.00012 0.00000 -0.00297 -0.00301 -3.02156 D37 1.00323 -0.00579 0.00000 0.00088 -0.00099 1.00224 D38 -1.13070 -0.00296 0.00000 0.00193 0.00101 -1.12969 D39 3.10369 -0.00270 0.00000 -0.00053 -0.00091 3.10279 D40 -1.13070 -0.00296 0.00000 0.00193 0.00101 -1.12969 D41 3.01855 -0.00012 0.00000 0.00297 0.00301 3.02156 D42 0.96976 0.00014 0.00000 0.00051 0.00109 0.97085 D43 3.10369 -0.00270 0.00000 -0.00053 -0.00091 3.10279 D44 0.96976 0.00014 0.00000 0.00051 0.00109 0.97085 D45 -1.07903 0.00039 0.00000 -0.00195 -0.00083 -1.07985 D46 0.53350 -0.00624 0.00000 -0.02192 -0.02159 0.51191 D47 2.03965 0.00787 0.00000 0.04290 0.04322 2.08288 D48 -1.24909 -0.00083 0.00000 -0.00644 -0.00610 -1.25518 D49 -1.39291 -0.00666 0.00000 -0.02973 -0.02973 -1.42263 D50 0.11325 0.00744 0.00000 0.03509 0.03509 0.14833 D51 3.10769 -0.00126 0.00000 -0.01425 -0.01424 3.09346 D52 1.70394 -0.01707 0.00000 -0.07793 -0.07813 1.62581 D53 -3.07309 -0.00296 0.00000 -0.01310 -0.01332 -3.08640 D54 -0.07864 -0.01166 0.00000 -0.06245 -0.06264 -0.14128 D55 -0.53350 0.00624 0.00000 0.02192 0.02159 -0.51191 D56 1.24909 0.00083 0.00000 0.00644 0.00610 1.25518 D57 -2.03965 -0.00787 0.00000 -0.04290 -0.04322 -2.08288 D58 1.39291 0.00666 0.00000 0.02973 0.02973 1.42263 D59 -3.10769 0.00126 0.00000 0.01425 0.01424 -3.09346 D60 -0.11325 -0.00744 0.00000 -0.03509 -0.03509 -0.14833 D61 -1.70394 0.01707 0.00000 0.07793 0.07813 -1.62581 D62 0.07864 0.01166 0.00000 0.06245 0.06264 0.14128 D63 3.07309 0.00296 0.00000 0.01310 0.01332 3.08640 Item Value Threshold Converged? Maximum Force 0.083062 0.000450 NO RMS Force 0.012575 0.000300 NO Maximum Displacement 0.154864 0.001800 NO RMS Displacement 0.035183 0.001200 NO Predicted change in Energy=-3.816674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007158 -0.650023 0.000000 2 1 0 0.852969 -1.715000 0.000000 3 6 0 1.047603 0.000699 1.187920 4 1 0 1.064501 -0.551143 2.108705 5 1 0 1.241516 1.053755 1.251189 6 6 0 1.047603 0.000699 -1.187920 7 1 0 1.241516 1.053755 -1.251189 8 1 0 1.064501 -0.551143 -2.108705 9 6 0 -1.007158 0.650023 0.000000 10 1 0 -0.852969 1.715000 0.000000 11 6 0 -1.047603 -0.000699 1.187920 12 1 0 -1.064501 0.551143 2.108705 13 1 0 -1.241516 -1.053755 1.251189 14 6 0 -1.047603 -0.000699 -1.187920 15 1 0 -1.241516 -1.053755 -1.251189 16 1 0 -1.064501 0.551143 -2.108705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076081 0.000000 3 C 1.355076 2.095868 0.000000 4 H 2.111801 2.417839 1.073620 0.000000 5 H 2.126796 3.063079 1.072629 1.828214 0.000000 6 C 1.355076 2.095868 2.375841 3.342537 2.663792 7 H 2.126796 3.063079 2.663792 3.727724 2.502379 8 H 2.111801 2.417839 3.342537 4.217411 3.727724 9 C 2.397413 3.008888 2.460654 3.190801 2.604805 10 H 3.008888 3.830813 2.821729 3.641255 2.527763 11 C 2.460654 2.821729 2.095206 2.368927 2.521099 12 H 3.190801 3.641255 2.368927 2.397434 2.511109 13 H 2.604805 2.527763 2.521099 2.511109 3.256846 14 C 2.460654 2.821729 3.167729 3.953696 3.507306 15 H 2.604805 2.527763 3.507306 4.105999 4.107182 16 H 3.190801 3.641255 3.953696 4.851210 4.105999 6 7 8 9 10 6 C 0.000000 7 H 1.072629 0.000000 8 H 1.073620 1.828214 0.000000 9 C 2.460654 2.604805 3.190801 0.000000 10 H 2.821729 2.527763 3.641255 1.076081 0.000000 11 C 3.167729 3.507306 3.953696 1.355076 2.095868 12 H 3.953696 4.105999 4.851210 2.111801 2.417839 13 H 3.507306 4.107182 4.105999 2.126796 3.063079 14 C 2.095206 2.521099 2.368927 1.355076 2.095868 15 H 2.521099 3.256846 2.511109 2.126796 3.063079 16 H 2.368927 2.511109 2.397434 2.111801 2.417839 11 12 13 14 15 11 C 0.000000 12 H 1.073620 0.000000 13 H 1.072629 1.828214 0.000000 14 C 2.375841 3.342537 2.663792 0.000000 15 H 2.663792 3.727724 2.502379 1.072629 0.000000 16 H 3.342537 4.217411 3.727724 1.073620 1.828214 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 0.316333 1.156214 0.000000 2 1 0 1.378273 1.330092 0.000000 3 6 0 -0.316333 0.998702 1.187920 4 1 0 0.204770 1.181098 2.108705 5 1 0 -1.378876 0.866294 1.251189 6 6 0 -0.316333 0.998702 -1.187920 7 1 0 -1.378876 0.866294 -1.251189 8 1 0 0.204770 1.181098 -2.108705 9 6 0 -0.316333 -1.156214 0.000000 10 1 0 -1.378273 -1.330092 0.000000 11 6 0 0.316333 -0.998702 1.187920 12 1 0 -0.204770 -1.181098 2.108705 13 1 0 1.378876 -0.866294 1.251189 14 6 0 0.316333 -0.998702 -1.187920 15 1 0 1.378876 -0.866294 -1.251189 16 1 0 -0.204770 -1.181098 -2.108705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834309 4.5512467 2.7358624 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 238.4038996415 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= 5.46D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003871 Ang= -0.44 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (AG) (AG) (BG) (BU) (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) = -231.556886326 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.9992 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 0.102385779 -0.034083802 0.000000000 2 1 0.001949337 0.000845892 0.000000000 3 6 -0.015426507 -0.017692042 0.017118609 4 1 0.008592592 0.000919967 0.000148213 5 1 0.003629589 -0.001217790 0.000146151 6 6 -0.015426507 -0.017692042 -0.017118609 7 1 0.003629589 -0.001217790 -0.000146151 8 1 0.008592592 0.000919967 -0.000148213 9 6 -0.102385779 0.034083802 0.000000000 10 1 -0.001949337 -0.000845892 0.000000000 11 6 0.015426507 0.017692042 0.017118609 12 1 -0.008592592 -0.000919967 0.000148213 13 1 -0.003629589 0.001217790 0.000146151 14 6 0.015426507 0.017692042 -0.017118609 15 1 -0.003629589 0.001217790 -0.000146151 16 1 -0.008592592 -0.000919967 -0.000148213 ------------------------------------------------------------------- Cartesian Forces: Max 0.102385779 RMS 0.023731038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057057115 RMS 0.008311105 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 --- -0.10607 0.01628 0.01655 0.01950 0.02174 Eigenvalues --- 0.02175 0.02563 0.02630 0.02705 0.02720 Eigenvalues --- 0.02785 0.03402 0.03644 0.03899 0.05096 Eigenvalues --- 0.05774 0.05915 0.06648 0.06779 0.07046 Eigenvalues --- 0.07131 0.08011 0.08333 0.10226 0.11220 Eigenvalues --- 0.12453 0.13436 0.14805 0.38845 0.38893 Eigenvalues --- 0.39426 0.39439 0.39697 0.39787 0.39903 Eigenvalues --- 0.40020 0.40162 0.40213 0.58038 0.66425 Eigenvalues --- 0.67949 0.78808 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 0.48829 -0.48829 0.15473 0.15473 0.15473 D4 D60 D11 D50 D1 1 0.15473 0.15292 0.15292 0.15292 0.15292 RFO step: Lambda0=0.000000000D+00 Lambda=-5.07318624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.03252709 RMS(Int)= 0.00312186 Iteration 2 RMS(Cart)= 0.00280660 RMS(Int)= 0.00057252 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00057251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057251 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00112 0.00000 -0.00038 -0.00038 2.03312 R2 2.56072 0.01400 0.00000 0.01964 0.01960 2.58032 R3 2.56072 0.01400 0.00000 0.01964 0.01960 2.58032 R4 4.53045 0.05706 0.00000 0.24686 0.24650 4.77696 R5 2.02885 -0.00021 0.00000 -0.00011 -0.00011 2.02874 R6 2.02697 -0.00053 0.00000 -0.00038 -0.00038 2.02659 R7 3.95937 0.02624 0.00000 0.03468 0.03495 3.99432 R8 2.02697 -0.00053 0.00000 -0.00038 -0.00038 2.02659 R9 2.02885 -0.00021 0.00000 -0.00011 -0.00011 2.02874 R10 3.95937 0.02624 0.00000 0.03468 0.03495 3.99432 R11 2.03350 -0.00112 0.00000 -0.00038 -0.00038 2.03312 R12 2.56072 0.01400 0.00000 0.01964 0.01960 2.58032 R13 2.56072 0.01400 0.00000 0.01964 0.01960 2.58032 R14 2.02885 -0.00021 0.00000 -0.00011 -0.00011 2.02874 R15 2.02697 -0.00053 0.00000 -0.00038 -0.00038 2.02659 R16 2.02697 -0.00053 0.00000 -0.00038 -0.00038 2.02659 R17 2.02885 -0.00021 0.00000 -0.00011 -0.00011 2.02874 A1 2.07092 -0.00250 0.00000 -0.00390 -0.00347 2.06745 A2 2.07092 -0.00250 0.00000 -0.00390 -0.00347 2.06745 A3 2.00015 0.00161 0.00000 0.02358 0.02347 2.02362 A4 2.13769 0.00437 0.00000 0.00362 0.00155 2.13924 A5 1.33324 -0.00288 0.00000 -0.02963 -0.02953 1.30371 A6 1.33324 -0.00288 0.00000 -0.02963 -0.02953 1.30371 A7 2.10075 0.00216 0.00000 0.00078 -0.00070 2.10005 A8 2.12769 -0.00271 0.00000 -0.00804 -0.00826 2.11943 A9 1.54062 0.00755 0.00000 0.04759 0.04756 1.58819 A10 2.03889 -0.00065 0.00000 -0.00271 -0.00260 2.03629 A11 1.58619 0.00585 0.00000 0.03785 0.03782 1.62401 A12 1.75325 -0.00699 0.00000 -0.03350 -0.03331 1.71993 A13 2.12769 -0.00271 0.00000 -0.00804 -0.00826 2.11943 A14 2.10075 0.00216 0.00000 0.00078 -0.00070 2.10005 A15 1.54062 0.00755 0.00000 0.04759 0.04756 1.58819 A16 2.03889 -0.00065 0.00000 -0.00271 -0.00260 2.03629 A17 1.75325 -0.00699 0.00000 -0.03350 -0.03331 1.71993 A18 1.58619 0.00585 0.00000 0.03785 0.03782 1.62401 A19 2.00015 0.00161 0.00000 0.02358 0.02347 2.02362 A20 1.33324 -0.00288 0.00000 -0.02963 -0.02953 1.30371 A21 1.33324 -0.00288 0.00000 -0.02963 -0.02953 1.30371 A22 2.07092 -0.00250 0.00000 -0.00390 -0.00347 2.06745 A23 2.07092 -0.00250 0.00000 -0.00390 -0.00347 2.06745 A24 2.13769 0.00437 0.00000 0.00362 0.00155 2.13924 A25 1.54062 0.00755 0.00000 0.04759 0.04756 1.58819 A26 1.58619 0.00585 0.00000 0.03785 0.03782 1.62401 A27 1.75325 -0.00699 0.00000 -0.03350 -0.03331 1.71993 A28 2.10075 0.00216 0.00000 0.00078 -0.00070 2.10005 A29 2.12769 -0.00271 0.00000 -0.00804 -0.00826 2.11943 A30 2.03889 -0.00065 0.00000 -0.00271 -0.00260 2.03629 A31 1.54062 0.00755 0.00000 0.04759 0.04756 1.58819 A32 1.75325 -0.00699 0.00000 -0.03350 -0.03331 1.71993 A33 1.58619 0.00585 0.00000 0.03785 0.03782 1.62401 A34 2.12769 -0.00271 0.00000 -0.00804 -0.00826 2.11943 A35 2.10075 0.00216 0.00000 0.00078 -0.00070 2.10005 A36 2.03889 -0.00065 0.00000 -0.00271 -0.00260 2.03629 D1 0.14833 0.00583 0.00000 0.03835 0.03831 0.18664 D2 3.09346 -0.00153 0.00000 -0.02298 -0.02296 3.07050 D3 -1.42263 -0.00530 0.00000 -0.03339 -0.03339 -1.45602 D4 -3.08640 -0.00237 0.00000 -0.01494 -0.01508 -3.10148 D5 -0.14128 -0.00973 0.00000 -0.07628 -0.07635 -0.21763 D6 1.62581 -0.01350 0.00000 -0.08668 -0.08677 1.53904 D7 2.08288 0.00638 0.00000 0.05085 0.05101 2.13389 D8 -1.25518 -0.00099 0.00000 -0.01048 -0.01025 -1.26544 D9 0.51191 -0.00476 0.00000 -0.02089 -0.02068 0.49123 D10 -3.09346 0.00153 0.00000 0.02298 0.02296 -3.07050 D11 -0.14833 -0.00583 0.00000 -0.03835 -0.03831 -0.18664 D12 1.42263 0.00530 0.00000 0.03339 0.03339 1.45602 D13 0.14128 0.00973 0.00000 0.07628 0.07635 0.21763 D14 3.08640 0.00237 0.00000 0.01494 0.01508 3.10148 D15 -1.62581 0.01350 0.00000 0.08668 0.08677 -1.53904 D16 1.25518 0.00099 0.00000 0.01048 0.01025 1.26544 D17 -2.08288 -0.00638 0.00000 -0.05085 -0.05101 -2.13389 D18 -0.51191 0.00476 0.00000 0.02089 0.02068 -0.49123 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.12432 0.00396 0.00000 0.01706 0.01717 1.14149 D21 -1.12432 -0.00396 0.00000 -0.01706 -0.01717 -1.14149 D22 1.12432 0.00396 0.00000 0.01706 0.01717 1.14149 D23 -0.89295 0.00793 0.00000 0.03413 0.03434 -0.85860 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.12432 -0.00396 0.00000 -0.01706 -0.01717 -1.14149 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 0.89295 -0.00793 0.00000 -0.03413 -0.03434 0.85860 D28 -1.00224 0.00355 0.00000 -0.00162 0.00044 -1.00180 D29 -3.10279 0.00153 0.00000 -0.00143 -0.00105 -3.10384 D30 1.12969 0.00172 0.00000 -0.00304 -0.00201 1.12768 D31 -3.10279 0.00153 0.00000 -0.00143 -0.00105 -3.10384 D32 1.07985 -0.00048 0.00000 -0.00124 -0.00254 1.07731 D33 -0.97085 -0.00029 0.00000 -0.00285 -0.00351 -0.97436 D34 1.12969 0.00172 0.00000 -0.00304 -0.00201 1.12768 D35 -0.97085 -0.00029 0.00000 -0.00285 -0.00351 -0.97436 D36 -3.02156 -0.00010 0.00000 -0.00445 -0.00447 -3.02603 D37 1.00224 -0.00355 0.00000 0.00162 -0.00044 1.00180 D38 -1.12969 -0.00172 0.00000 0.00304 0.00201 -1.12768 D39 3.10279 -0.00153 0.00000 0.00143 0.00105 3.10384 D40 -1.12969 -0.00172 0.00000 0.00304 0.00201 -1.12768 D41 3.02156 0.00010 0.00000 0.00445 0.00447 3.02603 D42 0.97085 0.00029 0.00000 0.00285 0.00351 0.97436 D43 3.10279 -0.00153 0.00000 0.00143 0.00105 3.10384 D44 0.97085 0.00029 0.00000 0.00285 0.00351 0.97436 D45 -1.07985 0.00048 0.00000 0.00124 0.00254 -1.07731 D46 0.51191 -0.00476 0.00000 -0.02089 -0.02068 0.49123 D47 2.08288 0.00638 0.00000 0.05085 0.05101 2.13389 D48 -1.25518 -0.00099 0.00000 -0.01048 -0.01025 -1.26544 D49 -1.42263 -0.00530 0.00000 -0.03339 -0.03339 -1.45602 D50 0.14833 0.00583 0.00000 0.03835 0.03831 0.18664 D51 3.09346 -0.00153 0.00000 -0.02298 -0.02296 3.07050 D52 1.62581 -0.01350 0.00000 -0.08668 -0.08677 1.53904 D53 -3.08640 -0.00237 0.00000 -0.01494 -0.01508 -3.10148 D54 -0.14128 -0.00973 0.00000 -0.07628 -0.07635 -0.21763 D55 -0.51191 0.00476 0.00000 0.02089 0.02068 -0.49123 D56 1.25518 0.00099 0.00000 0.01048 0.01025 1.26544 D57 -2.08288 -0.00638 0.00000 -0.05085 -0.05101 -2.13389 D58 1.42263 0.00530 0.00000 0.03339 0.03339 1.45602 D59 -3.09346 0.00153 0.00000 0.02298 0.02296 -3.07050 D60 -0.14833 -0.00583 0.00000 -0.03835 -0.03831 -0.18664 D61 -1.62581 0.01350 0.00000 0.08668 0.08677 -1.53904 D62 0.14128 0.00973 0.00000 0.07628 0.07635 0.21763 D63 3.08640 0.00237 0.00000 0.01494 0.01508 3.10148 Item Value Threshold Converged? Maximum Force 0.057057 0.000450 NO RMS Force 0.008311 0.000300 NO Maximum Displacement 0.164495 0.001800 NO RMS Displacement 0.035118 0.001200 NO Predicted change in Energy=-2.660410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064763 -0.681025 0.000000 2 1 0 0.940016 -1.749650 0.000000 3 6 0 1.056555 -0.025038 1.197521 4 1 0 1.100613 -0.576175 2.117764 5 1 0 1.240939 1.029641 1.258767 6 6 0 1.056555 -0.025038 -1.197521 7 1 0 1.240939 1.029641 -1.258767 8 1 0 1.100613 -0.576175 -2.117764 9 6 0 -1.064763 0.681025 0.000000 10 1 0 -0.940016 1.749650 0.000000 11 6 0 -1.056555 0.025038 1.197521 12 1 0 -1.100613 0.576175 2.117764 13 1 0 -1.240939 -1.029641 1.258767 14 6 0 -1.056555 0.025038 -1.197521 15 1 0 -1.240939 -1.029641 -1.258767 16 1 0 -1.100613 0.576175 -2.117764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.365447 2.102837 0.000000 4 H 2.120661 2.426470 1.073564 0.000000 5 H 2.131176 3.065861 1.072425 1.826530 0.000000 6 C 1.365447 2.102837 2.395042 3.361073 2.679495 7 H 2.131176 3.065861 2.679495 3.741563 2.517534 8 H 2.120661 2.426470 3.361073 4.235528 3.741563 9 C 2.527858 3.150765 2.536251 3.279380 2.649960 10 H 3.150765 3.972357 2.927433 3.749474 2.619060 11 C 2.536251 2.927433 2.113702 2.421090 2.508278 12 H 3.279380 3.749474 2.421090 2.484614 2.535029 13 H 2.649960 2.619060 2.508278 2.535029 3.224959 14 C 2.536251 2.927433 3.194365 4.000743 3.510136 15 H 2.649960 2.619060 3.510136 4.133940 4.091251 16 H 3.279380 3.749474 4.000743 4.910499 4.133940 6 7 8 9 10 6 C 0.000000 7 H 1.072425 0.000000 8 H 1.073564 1.826530 0.000000 9 C 2.536251 2.649960 3.279380 0.000000 10 H 2.927433 2.619060 3.749474 1.075881 0.000000 11 C 3.194365 3.510136 4.000743 1.365447 2.102837 12 H 4.000743 4.133940 4.910499 2.120661 2.426470 13 H 3.510136 4.091251 4.133940 2.131176 3.065861 14 C 2.113702 2.508278 2.421090 1.365447 2.102837 15 H 2.508278 3.224959 2.535029 2.131176 3.065861 16 H 2.421090 2.535029 2.484614 2.120661 2.426470 11 12 13 14 15 11 C 0.000000 12 H 1.073564 0.000000 13 H 1.072425 1.826530 0.000000 14 C 2.395042 3.361073 2.679495 0.000000 15 H 2.679495 3.741563 2.517534 1.072425 0.000000 16 H 3.361073 4.235528 3.741563 1.073564 1.826530 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 0.309912 1.225345 0.000000 2 1 0 1.363243 1.444462 0.000000 3 6 0 -0.309912 1.010390 1.197521 4 1 0 0.199106 1.226248 2.117764 5 1 0 -1.368846 0.852263 1.258767 6 6 0 -0.309912 1.010390 -1.197521 7 1 0 -1.368846 0.852263 -1.258767 8 1 0 0.199106 1.226248 -2.117764 9 6 0 -0.309912 -1.225345 0.000000 10 1 0 -1.363243 -1.444462 0.000000 11 6 0 0.309912 -1.010390 1.197521 12 1 0 -0.199106 -1.226248 2.117764 13 1 0 1.368846 -0.852263 1.258767 14 6 0 0.309912 -1.010390 -1.197521 15 1 0 1.368846 -0.852263 -1.258767 16 1 0 -0.199106 -1.226248 -2.117764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416294 4.3339942 2.6330617 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 235.4900586571 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= 5.96D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004145 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (AG) (BU) (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) = -231.584371348 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0003 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 0.071736197 -0.018494420 0.000000000 2 1 0.002219371 0.000381955 0.000000000 3 6 -0.018912179 -0.014925345 0.007395910 4 1 0.006316164 0.000974273 0.000198185 5 1 0.003849235 -0.000972902 0.000230899 6 6 -0.018912179 -0.014925345 -0.007395910 7 1 0.003849235 -0.000972902 -0.000230899 8 1 0.006316164 0.000974273 -0.000198185 9 6 -0.071736197 0.018494420 0.000000000 10 1 -0.002219371 -0.000381955 0.000000000 11 6 0.018912179 0.014925345 0.007395910 12 1 -0.006316164 -0.000974273 0.000198185 13 1 -0.003849235 0.000972902 0.000230899 14 6 0.018912179 0.014925345 -0.007395910 15 1 -0.003849235 0.000972902 -0.000230899 16 1 -0.006316164 -0.000974273 -0.000198185 ------------------------------------------------------------------- Cartesian Forces: Max 0.071736197 RMS 0.016927378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036579175 RMS 0.005297386 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10545 0.01622 0.01653 0.01940 0.02171 Eigenvalues --- 0.02190 0.02555 0.02623 0.02688 0.02696 Eigenvalues --- 0.02760 0.03467 0.03623 0.03872 0.04984 Eigenvalues --- 0.05738 0.05885 0.06619 0.06760 0.07015 Eigenvalues --- 0.07089 0.07943 0.08202 0.10122 0.10810 Eigenvalues --- 0.12198 0.13197 0.13263 0.38841 0.38890 Eigenvalues --- 0.39426 0.39438 0.39696 0.39777 0.39902 Eigenvalues --- 0.40020 0.40162 0.40212 0.57629 0.66326 Eigenvalues --- 0.67909 0.78286 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 -0.49318 0.49318 -0.15355 -0.15355 -0.15355 D4 D50 D1 D60 D11 1 -0.15355 -0.15091 -0.15091 -0.15091 -0.15091 RFO step: Lambda0=0.000000000D+00 Lambda=-3.22127422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.03244145 RMS(Int)= 0.00306572 Iteration 2 RMS(Cart)= 0.00269404 RMS(Int)= 0.00069729 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00069728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069728 ClnCor: largest displacement from symmetrization is 9.23D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00064 0.00000 -0.00031 -0.00031 2.03281 R2 2.58032 0.00592 0.00000 0.01438 0.01443 2.59475 R3 2.58032 0.00592 0.00000 0.01438 0.01443 2.59475 R4 4.77696 0.03658 0.00000 0.24495 0.24455 5.02151 R5 2.02874 -0.00007 0.00000 0.00020 0.00020 2.02894 R6 2.02659 -0.00028 0.00000 -0.00027 -0.00027 2.02632 R7 3.99432 0.01405 0.00000 0.00806 0.00824 4.00256 R8 2.02659 -0.00028 0.00000 -0.00027 -0.00027 2.02632 R9 2.02874 -0.00007 0.00000 0.00020 0.00020 2.02894 R10 3.99432 0.01405 0.00000 0.00806 0.00824 4.00256 R11 2.03312 -0.00064 0.00000 -0.00031 -0.00031 2.03281 R12 2.58032 0.00592 0.00000 0.01438 0.01443 2.59475 R13 2.58032 0.00592 0.00000 0.01438 0.01443 2.59475 R14 2.02874 -0.00007 0.00000 0.00020 0.00020 2.02894 R15 2.02659 -0.00028 0.00000 -0.00027 -0.00027 2.02632 R16 2.02659 -0.00028 0.00000 -0.00027 -0.00027 2.02632 R17 2.02874 -0.00007 0.00000 0.00020 0.00020 2.02894 A1 2.06745 -0.00128 0.00000 -0.00144 -0.00082 2.06663 A2 2.06745 -0.00128 0.00000 -0.00144 -0.00082 2.06663 A3 2.02362 0.00147 0.00000 0.02997 0.02971 2.05333 A4 2.13924 0.00182 0.00000 -0.00431 -0.00702 2.13222 A5 1.30371 -0.00243 0.00000 -0.03476 -0.03471 1.26900 A6 1.30371 -0.00243 0.00000 -0.03476 -0.03471 1.26900 A7 2.10005 0.00083 0.00000 -0.00238 -0.00427 2.09577 A8 2.11943 -0.00165 0.00000 -0.00922 -0.00975 2.10968 A9 1.58819 0.00547 0.00000 0.05224 0.05244 1.64063 A10 2.03629 -0.00046 0.00000 -0.00469 -0.00478 2.03152 A11 1.62401 0.00426 0.00000 0.04082 0.04071 1.66472 A12 1.71993 -0.00460 0.00000 -0.02841 -0.02822 1.69172 A13 2.11943 -0.00165 0.00000 -0.00922 -0.00975 2.10968 A14 2.10005 0.00083 0.00000 -0.00238 -0.00427 2.09577 A15 1.58819 0.00547 0.00000 0.05224 0.05244 1.64063 A16 2.03629 -0.00046 0.00000 -0.00469 -0.00478 2.03152 A17 1.71993 -0.00460 0.00000 -0.02841 -0.02822 1.69172 A18 1.62401 0.00426 0.00000 0.04082 0.04071 1.66472 A19 2.02362 0.00147 0.00000 0.02997 0.02971 2.05333 A20 1.30371 -0.00243 0.00000 -0.03476 -0.03471 1.26900 A21 1.30371 -0.00243 0.00000 -0.03476 -0.03471 1.26900 A22 2.06745 -0.00128 0.00000 -0.00144 -0.00082 2.06663 A23 2.06745 -0.00128 0.00000 -0.00144 -0.00082 2.06663 A24 2.13924 0.00182 0.00000 -0.00431 -0.00702 2.13222 A25 1.58819 0.00547 0.00000 0.05224 0.05244 1.64063 A26 1.62401 0.00426 0.00000 0.04082 0.04071 1.66472 A27 1.71993 -0.00460 0.00000 -0.02841 -0.02822 1.69172 A28 2.10005 0.00083 0.00000 -0.00238 -0.00427 2.09577 A29 2.11943 -0.00165 0.00000 -0.00922 -0.00975 2.10968 A30 2.03629 -0.00046 0.00000 -0.00469 -0.00478 2.03152 A31 1.58819 0.00547 0.00000 0.05224 0.05244 1.64063 A32 1.71993 -0.00460 0.00000 -0.02841 -0.02822 1.69172 A33 1.62401 0.00426 0.00000 0.04082 0.04071 1.66472 A34 2.11943 -0.00165 0.00000 -0.00922 -0.00975 2.10968 A35 2.10005 0.00083 0.00000 -0.00238 -0.00427 2.09577 A36 2.03629 -0.00046 0.00000 -0.00469 -0.00478 2.03152 D1 0.18664 0.00427 0.00000 0.04062 0.04053 0.22717 D2 3.07050 -0.00171 0.00000 -0.03523 -0.03519 3.03531 D3 -1.45602 -0.00393 0.00000 -0.03730 -0.03732 -1.49334 D4 -3.10148 -0.00185 0.00000 -0.01736 -0.01735 -3.11884 D5 -0.21763 -0.00783 0.00000 -0.09321 -0.09307 -0.31070 D6 1.53904 -0.01005 0.00000 -0.09528 -0.09520 1.44384 D7 2.13389 0.00490 0.00000 0.05841 0.05835 2.19224 D8 -1.26544 -0.00108 0.00000 -0.01744 -0.01737 -1.28281 D9 0.49123 -0.00331 0.00000 -0.01951 -0.01950 0.47173 D10 -3.07050 0.00171 0.00000 0.03523 0.03519 -3.03531 D11 -0.18664 -0.00427 0.00000 -0.04062 -0.04053 -0.22717 D12 1.45602 0.00393 0.00000 0.03730 0.03732 1.49334 D13 0.21763 0.00783 0.00000 0.09321 0.09307 0.31070 D14 3.10148 0.00185 0.00000 0.01736 0.01735 3.11884 D15 -1.53904 0.01005 0.00000 0.09528 0.09520 -1.44384 D16 1.26544 0.00108 0.00000 0.01744 0.01737 1.28281 D17 -2.13389 -0.00490 0.00000 -0.05841 -0.05835 -2.19224 D18 -0.49123 0.00331 0.00000 0.01951 0.01950 -0.47173 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.14149 0.00254 0.00000 0.01820 0.01840 1.15990 D21 -1.14149 -0.00254 0.00000 -0.01820 -0.01840 -1.15990 D22 1.14149 0.00254 0.00000 0.01820 0.01840 1.15990 D23 -0.85860 0.00508 0.00000 0.03639 0.03680 -0.82180 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -1.14149 -0.00254 0.00000 -0.01820 -0.01840 -1.15990 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.85860 -0.00508 0.00000 -0.03639 -0.03680 0.82180 D28 -1.00180 0.00217 0.00000 -0.00100 0.00131 -1.00049 D29 -3.10384 0.00072 0.00000 -0.00447 -0.00406 -3.10790 D30 1.12768 0.00099 0.00000 -0.00381 -0.00264 1.12504 D31 -3.10384 0.00072 0.00000 -0.00447 -0.00406 -3.10790 D32 1.07731 -0.00072 0.00000 -0.00795 -0.00943 1.06788 D33 -0.97436 -0.00045 0.00000 -0.00729 -0.00801 -0.98237 D34 1.12768 0.00099 0.00000 -0.00381 -0.00264 1.12504 D35 -0.97436 -0.00045 0.00000 -0.00729 -0.00801 -0.98237 D36 -3.02603 -0.00019 0.00000 -0.00662 -0.00659 -3.03262 D37 1.00180 -0.00217 0.00000 0.00100 -0.00131 1.00049 D38 -1.12768 -0.00099 0.00000 0.00381 0.00264 -1.12504 D39 3.10384 -0.00072 0.00000 0.00447 0.00406 3.10790 D40 -1.12768 -0.00099 0.00000 0.00381 0.00264 -1.12504 D41 3.02603 0.00019 0.00000 0.00662 0.00659 3.03262 D42 0.97436 0.00045 0.00000 0.00729 0.00801 0.98237 D43 3.10384 -0.00072 0.00000 0.00447 0.00406 3.10790 D44 0.97436 0.00045 0.00000 0.00729 0.00801 0.98237 D45 -1.07731 0.00072 0.00000 0.00795 0.00943 -1.06788 D46 0.49123 -0.00331 0.00000 -0.01951 -0.01950 0.47173 D47 2.13389 0.00490 0.00000 0.05841 0.05835 2.19224 D48 -1.26544 -0.00108 0.00000 -0.01744 -0.01737 -1.28281 D49 -1.45602 -0.00393 0.00000 -0.03730 -0.03732 -1.49334 D50 0.18664 0.00427 0.00000 0.04062 0.04053 0.22717 D51 3.07050 -0.00171 0.00000 -0.03523 -0.03519 3.03531 D52 1.53904 -0.01005 0.00000 -0.09528 -0.09520 1.44384 D53 -3.10148 -0.00185 0.00000 -0.01736 -0.01735 -3.11884 D54 -0.21763 -0.00783 0.00000 -0.09321 -0.09307 -0.31070 D55 -0.49123 0.00331 0.00000 0.01951 0.01950 -0.47173 D56 1.26544 0.00108 0.00000 0.01744 0.01737 1.28281 D57 -2.13389 -0.00490 0.00000 -0.05841 -0.05835 -2.19224 D58 1.45602 0.00393 0.00000 0.03730 0.03732 1.49334 D59 -3.07050 0.00171 0.00000 0.03523 0.03519 -3.03531 D60 -0.18664 -0.00427 0.00000 -0.04062 -0.04053 -0.22717 D61 -1.53904 0.01005 0.00000 0.09528 0.09520 -1.44384 D62 0.21763 0.00783 0.00000 0.09321 0.09307 0.31070 D63 3.10148 0.00185 0.00000 0.01736 0.01735 3.11884 Item Value Threshold Converged? Maximum Force 0.036579 0.000450 NO RMS Force 0.005297 0.000300 NO Maximum Displacement 0.173209 0.001800 NO RMS Displacement 0.034876 0.001200 NO Predicted change in Energy=-1.794746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121407 -0.712542 0.000000 2 1 0 1.031675 -1.784510 0.000000 3 6 0 1.057771 -0.051670 1.201898 4 1 0 1.131804 -0.599947 2.122050 5 1 0 1.238821 1.003628 1.259868 6 6 0 1.057771 -0.051670 -1.201898 7 1 0 1.238821 1.003628 -1.259868 8 1 0 1.131804 -0.599947 -2.122050 9 6 0 -1.121407 0.712542 0.000000 10 1 0 -1.031675 1.784510 0.000000 11 6 0 -1.057771 0.051670 1.201898 12 1 0 -1.131804 0.599947 2.122050 13 1 0 -1.238821 -1.003628 1.259868 14 6 0 -1.057771 0.051670 -1.201898 15 1 0 -1.238821 -1.003628 -1.259868 16 1 0 -1.131804 0.599947 -2.122050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075717 0.000000 3 C 1.373085 2.109023 0.000000 4 H 2.125061 2.432348 1.073671 0.000000 5 H 2.132204 3.066577 1.072284 1.823804 0.000000 6 C 1.373085 2.109023 2.403796 3.369677 2.684534 7 H 2.132204 3.066577 2.684534 3.744365 2.519736 8 H 2.125061 2.432348 3.369677 4.244100 3.744365 9 C 2.657270 3.297125 2.603343 3.361947 2.691222 10 H 3.297125 4.122538 3.030165 3.856083 2.711493 11 C 2.603343 3.030165 2.118064 2.462828 2.486749 12 H 3.361947 3.856083 2.462828 2.561965 2.554639 13 H 2.691222 2.711493 2.486749 2.554639 3.188696 14 C 2.603343 3.030165 3.203815 4.033296 3.498693 15 H 2.691222 2.711493 3.498693 4.149722 4.064093 16 H 3.361947 3.856083 4.033296 4.957424 4.149722 6 7 8 9 10 6 C 0.000000 7 H 1.072284 0.000000 8 H 1.073671 1.823804 0.000000 9 C 2.603343 2.691222 3.361947 0.000000 10 H 3.030165 2.711493 3.856083 1.075717 0.000000 11 C 3.203815 3.498693 4.033296 1.373085 2.109023 12 H 4.033296 4.149722 4.957424 2.125061 2.432348 13 H 3.498693 4.064093 4.149722 2.132204 3.066577 14 C 2.118064 2.486749 2.462828 1.373085 2.109023 15 H 2.486749 3.188696 2.554639 2.132204 3.066577 16 H 2.462828 2.554639 2.561965 2.125061 2.432348 11 12 13 14 15 11 C 0.000000 12 H 1.073671 0.000000 13 H 1.072284 1.823804 0.000000 14 C 2.403796 3.369677 2.684534 0.000000 15 H 2.684534 3.744365 2.519736 1.072284 0.000000 16 H 3.369677 4.244100 3.744365 1.073671 1.823804 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 0.301289 1.294023 0.000000 2 1 0 1.342553 1.564092 0.000000 3 6 0 -0.301289 1.015271 1.201898 4 1 0 0.191596 1.266573 2.122050 5 1 0 -1.357041 0.836891 1.259868 6 6 0 -0.301289 1.015271 -1.201898 7 1 0 -1.357041 0.836891 -1.259868 8 1 0 0.191596 1.266573 -2.122050 9 6 0 -0.301289 -1.294023 0.000000 10 1 0 -1.342553 -1.564092 0.000000 11 6 0 0.301289 -1.015271 1.201898 12 1 0 -0.191596 -1.266573 2.122050 13 1 0 1.357041 -0.836891 1.259868 14 6 0 0.301289 -1.015271 -1.201898 15 1 0 1.357041 -0.836891 -1.259868 16 1 0 -0.191596 -1.266573 -2.122050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375630 4.1551413 2.5520007 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 233.3261854014 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= 6.56D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004424 Ang= -0.51 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (AG) (BU) (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) = -231.602887674 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0010 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 0.044998418 -0.007568761 0.000000000 2 1 0.002199224 0.000173144 0.000000000 3 6 -0.017921517 -0.011426000 0.002356479 4 1 0.004114182 0.001126504 0.000469958 5 1 0.003642218 -0.000738720 0.000425662 6 6 -0.017921517 -0.011426000 -0.002356479 7 1 0.003642218 -0.000738720 -0.000425662 8 1 0.004114182 0.001126504 -0.000469958 9 6 -0.044998418 0.007568761 0.000000000 10 1 -0.002199224 -0.000173144 0.000000000 11 6 0.017921517 0.011426000 0.002356479 12 1 -0.004114182 -0.001126504 0.000469958 13 1 -0.003642218 0.000738720 0.000425662 14 6 0.017921517 0.011426000 -0.002356479 15 1 -0.003642218 0.000738720 -0.000425662 16 1 -0.004114182 -0.001126504 -0.000469958 ------------------------------------------------------------------- Cartesian Forces: Max 0.044998418 RMS 0.011303397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020643206 RMS 0.003137360 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10466 0.01615 0.01650 0.01925 0.02167 Eigenvalues --- 0.02193 0.02544 0.02612 0.02615 0.02663 Eigenvalues --- 0.02664 0.03449 0.03594 0.03833 0.04824 Eigenvalues --- 0.05689 0.05842 0.06582 0.06732 0.06974 Eigenvalues --- 0.07046 0.07851 0.08021 0.09993 0.10186 Eigenvalues --- 0.11848 0.12749 0.13046 0.38838 0.38886 Eigenvalues --- 0.39425 0.39437 0.39694 0.39767 0.39902 Eigenvalues --- 0.40020 0.40162 0.40210 0.57079 0.66223 Eigenvalues --- 0.67869 0.77621 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 0.49776 -0.49776 0.15203 0.15203 0.15203 D4 D50 D1 D60 D11 1 0.15203 0.14864 0.14864 0.14864 0.14864 RFO step: Lambda0=0.000000000D+00 Lambda=-1.81094405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.03241918 RMS(Int)= 0.00261524 Iteration 2 RMS(Cart)= 0.00219198 RMS(Int)= 0.00086107 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00086107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086107 ClnCor: largest displacement from symmetrization is 8.97D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03281 -0.00036 0.00000 -0.00021 -0.00021 2.03260 R2 2.59475 0.00220 0.00000 0.01147 0.01160 2.60635 R3 2.59475 0.00220 0.00000 0.01147 0.01160 2.60635 R4 5.02151 0.02064 0.00000 0.23599 0.23555 5.25706 R5 2.02894 0.00011 0.00000 0.00067 0.00067 2.02962 R6 2.02632 -0.00009 0.00000 0.00024 0.00024 2.02656 R7 4.00256 0.00576 0.00000 -0.02173 -0.02161 3.98095 R8 2.02632 -0.00009 0.00000 0.00024 0.00024 2.02656 R9 2.02894 0.00011 0.00000 0.00067 0.00067 2.02962 R10 4.00256 0.00576 0.00000 -0.02173 -0.02161 3.98095 R11 2.03281 -0.00036 0.00000 -0.00021 -0.00021 2.03260 R12 2.59475 0.00220 0.00000 0.01147 0.01160 2.60635 R13 2.59475 0.00220 0.00000 0.01147 0.01160 2.60635 R14 2.02894 0.00011 0.00000 0.00067 0.00067 2.02962 R15 2.02632 -0.00009 0.00000 0.00024 0.00024 2.02656 R16 2.02632 -0.00009 0.00000 0.00024 0.00024 2.02656 R17 2.02894 0.00011 0.00000 0.00067 0.00067 2.02962 A1 2.06663 -0.00063 0.00000 0.00028 0.00115 2.06778 A2 2.06663 -0.00063 0.00000 0.00028 0.00115 2.06778 A3 2.05333 0.00118 0.00000 0.03540 0.03499 2.08831 A4 2.13222 0.00054 0.00000 -0.01137 -0.01480 2.11742 A5 1.26900 -0.00179 0.00000 -0.03884 -0.03888 1.23011 A6 1.26900 -0.00179 0.00000 -0.03884 -0.03888 1.23011 A7 2.09577 0.00030 0.00000 -0.00346 -0.00572 2.09005 A8 2.10968 -0.00106 0.00000 -0.01280 -0.01387 2.09581 A9 1.64063 0.00362 0.00000 0.05699 0.05737 1.69799 A10 2.03152 -0.00048 0.00000 -0.00951 -0.00994 2.02157 A11 1.66472 0.00271 0.00000 0.04173 0.04137 1.70609 A12 1.69172 -0.00253 0.00000 -0.01973 -0.01942 1.67230 A13 2.10968 -0.00106 0.00000 -0.01280 -0.01387 2.09581 A14 2.09577 0.00030 0.00000 -0.00346 -0.00572 2.09005 A15 1.64063 0.00362 0.00000 0.05699 0.05737 1.69799 A16 2.03152 -0.00048 0.00000 -0.00951 -0.00994 2.02157 A17 1.69172 -0.00253 0.00000 -0.01973 -0.01942 1.67230 A18 1.66472 0.00271 0.00000 0.04173 0.04137 1.70609 A19 2.05333 0.00118 0.00000 0.03540 0.03499 2.08831 A20 1.26900 -0.00179 0.00000 -0.03884 -0.03888 1.23011 A21 1.26900 -0.00179 0.00000 -0.03884 -0.03888 1.23011 A22 2.06663 -0.00063 0.00000 0.00028 0.00115 2.06778 A23 2.06663 -0.00063 0.00000 0.00028 0.00115 2.06778 A24 2.13222 0.00054 0.00000 -0.01137 -0.01480 2.11742 A25 1.64063 0.00362 0.00000 0.05699 0.05737 1.69799 A26 1.66472 0.00271 0.00000 0.04173 0.04137 1.70609 A27 1.69172 -0.00253 0.00000 -0.01973 -0.01942 1.67230 A28 2.09577 0.00030 0.00000 -0.00346 -0.00572 2.09005 A29 2.10968 -0.00106 0.00000 -0.01280 -0.01387 2.09581 A30 2.03152 -0.00048 0.00000 -0.00951 -0.00994 2.02157 A31 1.64063 0.00362 0.00000 0.05699 0.05737 1.69799 A32 1.69172 -0.00253 0.00000 -0.01973 -0.01942 1.67230 A33 1.66472 0.00271 0.00000 0.04173 0.04137 1.70609 A34 2.10968 -0.00106 0.00000 -0.01280 -0.01387 2.09581 A35 2.09577 0.00030 0.00000 -0.00346 -0.00572 2.09005 A36 2.03152 -0.00048 0.00000 -0.00951 -0.00994 2.02157 D1 0.22717 0.00277 0.00000 0.04083 0.04071 0.26788 D2 3.03531 -0.00167 0.00000 -0.05108 -0.05096 2.98435 D3 -1.49334 -0.00260 0.00000 -0.04128 -0.04136 -1.53471 D4 -3.11884 -0.00136 0.00000 -0.02068 -0.02049 -3.13933 D5 -0.31070 -0.00580 0.00000 -0.11259 -0.11216 -0.42286 D6 1.44384 -0.00673 0.00000 -0.10279 -0.10257 1.34127 D7 2.19224 0.00338 0.00000 0.06351 0.06325 2.25549 D8 -1.28281 -0.00106 0.00000 -0.02840 -0.02842 -1.31122 D9 0.47173 -0.00199 0.00000 -0.01860 -0.01882 0.45290 D10 -3.03531 0.00167 0.00000 0.05108 0.05096 -2.98435 D11 -0.22717 -0.00277 0.00000 -0.04083 -0.04071 -0.26788 D12 1.49334 0.00260 0.00000 0.04128 0.04136 1.53471 D13 0.31070 0.00580 0.00000 0.11259 0.11216 0.42286 D14 3.11884 0.00136 0.00000 0.02068 0.02049 3.13933 D15 -1.44384 0.00673 0.00000 0.10279 0.10257 -1.34127 D16 1.28281 0.00106 0.00000 0.02840 0.02842 1.31122 D17 -2.19224 -0.00338 0.00000 -0.06351 -0.06325 -2.25549 D18 -0.47173 0.00199 0.00000 0.01860 0.01882 -0.45290 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.15990 0.00162 0.00000 0.02054 0.02082 1.18072 D21 -1.15990 -0.00162 0.00000 -0.02054 -0.02082 -1.18072 D22 1.15990 0.00162 0.00000 0.02054 0.02082 1.18072 D23 -0.82180 0.00324 0.00000 0.04109 0.04165 -0.78015 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.15990 -0.00162 0.00000 -0.02054 -0.02082 -1.18072 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.82180 -0.00324 0.00000 -0.04109 -0.04165 0.78015 D28 -1.00049 0.00148 0.00000 0.00310 0.00568 -0.99481 D29 -3.10790 0.00025 0.00000 -0.00775 -0.00725 -3.11515 D30 1.12504 0.00067 0.00000 -0.00245 -0.00109 1.12394 D31 -3.10790 0.00025 0.00000 -0.00775 -0.00725 -3.11515 D32 1.06788 -0.00097 0.00000 -0.01860 -0.02018 1.04770 D33 -0.98237 -0.00056 0.00000 -0.01330 -0.01402 -0.99640 D34 1.12504 0.00067 0.00000 -0.00245 -0.00109 1.12394 D35 -0.98237 -0.00056 0.00000 -0.01330 -0.01402 -0.99640 D36 -3.03262 -0.00014 0.00000 -0.00800 -0.00787 -3.04049 D37 1.00049 -0.00148 0.00000 -0.00310 -0.00568 0.99481 D38 -1.12504 -0.00067 0.00000 0.00245 0.00109 -1.12394 D39 3.10790 -0.00025 0.00000 0.00775 0.00725 3.11515 D40 -1.12504 -0.00067 0.00000 0.00245 0.00109 -1.12394 D41 3.03262 0.00014 0.00000 0.00800 0.00787 3.04049 D42 0.98237 0.00056 0.00000 0.01330 0.01402 0.99640 D43 3.10790 -0.00025 0.00000 0.00775 0.00725 3.11515 D44 0.98237 0.00056 0.00000 0.01330 0.01402 0.99640 D45 -1.06788 0.00097 0.00000 0.01860 0.02018 -1.04770 D46 0.47173 -0.00199 0.00000 -0.01860 -0.01882 0.45290 D47 2.19224 0.00338 0.00000 0.06351 0.06325 2.25549 D48 -1.28281 -0.00106 0.00000 -0.02840 -0.02842 -1.31122 D49 -1.49334 -0.00260 0.00000 -0.04128 -0.04136 -1.53471 D50 0.22717 0.00277 0.00000 0.04083 0.04071 0.26788 D51 3.03531 -0.00167 0.00000 -0.05108 -0.05096 2.98435 D52 1.44384 -0.00673 0.00000 -0.10279 -0.10257 1.34127 D53 -3.11884 -0.00136 0.00000 -0.02068 -0.02049 -3.13933 D54 -0.31070 -0.00580 0.00000 -0.11259 -0.11216 -0.42286 D55 -0.47173 0.00199 0.00000 0.01860 0.01882 -0.45290 D56 1.28281 0.00106 0.00000 0.02840 0.02842 1.31122 D57 -2.19224 -0.00338 0.00000 -0.06351 -0.06325 -2.25549 D58 1.49334 0.00260 0.00000 0.04128 0.04136 1.53471 D59 -3.03531 0.00167 0.00000 0.05108 0.05096 -2.98435 D60 -0.22717 -0.00277 0.00000 -0.04083 -0.04071 -0.26788 D61 -1.44384 0.00673 0.00000 0.10279 0.10257 -1.34127 D62 0.31070 0.00580 0.00000 0.11259 0.11216 0.42286 D63 3.11884 0.00136 0.00000 0.02068 0.02049 3.13933 Item Value Threshold Converged? Maximum Force 0.020643 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.180491 0.001800 NO RMS Displacement 0.034296 0.001200 NO Predicted change in Energy=-1.090857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176200 -0.742510 0.000000 2 1 0 1.127187 -1.816998 0.000000 3 6 0 1.050385 -0.078512 1.202303 4 1 0 1.155166 -0.620165 2.123805 5 1 0 1.238172 0.975950 1.256213 6 6 0 1.050385 -0.078512 -1.202303 7 1 0 1.238172 0.975950 -1.256213 8 1 0 1.155166 -0.620165 -2.123805 9 6 0 -1.176200 0.742510 0.000000 10 1 0 -1.127187 1.816998 0.000000 11 6 0 -1.050385 0.078512 1.202303 12 1 0 -1.155166 0.620165 2.123805 13 1 0 -1.238172 -0.975950 1.256213 14 6 0 -1.050385 0.078512 -1.202303 15 1 0 -1.238172 -0.975950 -1.256213 16 1 0 -1.155166 0.620165 -2.123805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075605 0.000000 3 C 1.379222 2.115127 0.000000 4 H 2.127430 2.437979 1.074028 0.000000 5 H 2.129557 3.064464 1.072408 1.818568 0.000000 6 C 1.379222 2.115127 2.404605 3.371552 2.681688 7 H 2.129557 3.064464 2.681688 3.738849 2.512425 8 H 2.127430 2.437979 3.371552 4.247611 3.738849 9 C 2.781918 3.443351 2.660317 3.435506 2.731621 10 H 3.443351 4.276461 3.127348 3.957202 2.807196 11 C 2.660317 3.127348 2.106630 2.490336 2.458819 12 H 3.435506 3.957202 2.490336 2.622223 2.570480 13 H 2.731621 2.807196 2.458819 2.570480 3.153123 14 C 2.660317 3.127348 3.196876 4.051617 3.476663 15 H 2.731621 2.807196 3.476663 4.156822 4.031683 16 H 3.435506 3.957202 4.051617 4.991819 4.156822 6 7 8 9 10 6 C 0.000000 7 H 1.072408 0.000000 8 H 1.074028 1.818568 0.000000 9 C 2.660317 2.731621 3.435506 0.000000 10 H 3.127348 2.807196 3.957202 1.075605 0.000000 11 C 3.196876 3.476663 4.051617 1.379222 2.115127 12 H 4.051617 4.156822 4.991819 2.127430 2.437979 13 H 3.476663 4.031683 4.156822 2.129557 3.064464 14 C 2.106630 2.458819 2.490336 1.379222 2.115127 15 H 2.458819 3.153123 2.570480 2.129557 3.064464 16 H 2.490336 2.570480 2.622223 2.127430 2.437979 11 12 13 14 15 11 C 0.000000 12 H 1.074028 0.000000 13 H 1.072408 1.818568 0.000000 14 C 2.404605 3.371552 2.681688 0.000000 15 H 2.681688 3.738849 2.512425 1.072408 0.000000 16 H 3.371552 4.247611 3.738849 1.074028 1.818568 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 0.289733 1.360449 0.000000 2 1 0 1.314826 1.686198 0.000000 3 6 0 -0.289733 1.012683 1.202303 4 1 0 0.182221 1.298387 2.123805 5 1 0 -1.344047 0.824066 1.256213 6 6 0 -0.289733 1.012683 -1.202303 7 1 0 -1.344047 0.824066 -1.256213 8 1 0 0.182221 1.298387 -2.123805 9 6 0 -0.289733 -1.360449 0.000000 10 1 0 -1.314826 -1.686198 0.000000 11 6 0 0.289733 -1.012683 1.202303 12 1 0 -0.182221 -1.298387 2.123805 13 1 0 1.344047 -0.824066 1.256213 14 6 0 0.289733 -1.012683 -1.202303 15 1 0 1.344047 -0.824066 -1.256213 16 1 0 -0.182221 -1.298387 -2.123805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640839 4.0155794 2.4897219 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 231.8252371212 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= 7.07D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004491 Ang= -0.51 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (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) = -231.614107516 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0015 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 0.021474054 -0.000780387 0.000000000 2 1 0.001711864 0.000111317 0.000000000 3 6 -0.013039079 -0.006986924 0.000549990 4 1 0.001981204 0.001047914 0.000721293 5 1 0.002736619 -0.000433762 0.000693394 6 6 -0.013039079 -0.006986924 -0.000549990 7 1 0.002736619 -0.000433762 -0.000693394 8 1 0.001981204 0.001047914 -0.000721293 9 6 -0.021474054 0.000780387 0.000000000 10 1 -0.001711864 -0.000111317 0.000000000 11 6 0.013039079 0.006986924 0.000549990 12 1 -0.001981204 -0.001047914 0.000721293 13 1 -0.002736619 0.000433762 0.000693394 14 6 0.013039079 0.006986924 -0.000549990 15 1 -0.002736619 0.000433762 -0.000693394 16 1 -0.001981204 -0.001047914 -0.000721293 ------------------------------------------------------------------- Cartesian Forces: Max 0.021474054 RMS 0.006226169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008229312 RMS 0.001507490 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10367 0.01623 0.01645 0.01901 0.02160 Eigenvalues --- 0.02168 0.02414 0.02527 0.02594 0.02619 Eigenvalues --- 0.02628 0.03397 0.03553 0.03775 0.04693 Eigenvalues --- 0.05624 0.05782 0.06533 0.06693 0.06920 Eigenvalues --- 0.07001 0.07735 0.07782 0.09614 0.09838 Eigenvalues --- 0.11403 0.12748 0.12782 0.38835 0.38881 Eigenvalues --- 0.39423 0.39435 0.39691 0.39758 0.39902 Eigenvalues --- 0.40019 0.40162 0.40205 0.56359 0.66122 Eigenvalues --- 0.67831 0.76719 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 0.50221 -0.50221 0.15005 0.15005 0.15005 D4 D50 D1 D60 D11 1 0.15005 0.14611 0.14611 0.14611 0.14611 RFO step: Lambda0=0.000000000D+00 Lambda=-7.00273014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02884062 RMS(Int)= 0.00107404 Iteration 2 RMS(Cart)= 0.00084529 RMS(Int)= 0.00079061 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00079061 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 -0.00019 0.00000 0.00012 0.00012 2.03272 R2 2.60635 0.00130 0.00000 0.00967 0.00984 2.61619 R3 2.60635 0.00130 0.00000 0.00967 0.00984 2.61619 R4 5.25706 0.00823 0.00000 0.18336 0.18284 5.43990 R5 2.02962 0.00028 0.00000 0.00134 0.00134 2.03096 R6 2.02656 0.00009 0.00000 0.00124 0.00124 2.02779 R7 3.98095 0.00047 0.00000 -0.05045 -0.05032 3.93063 R8 2.02656 0.00009 0.00000 0.00124 0.00124 2.02779 R9 2.02962 0.00028 0.00000 0.00134 0.00134 2.03096 R10 3.98095 0.00047 0.00000 -0.05045 -0.05032 3.93063 R11 2.03260 -0.00019 0.00000 0.00012 0.00012 2.03272 R12 2.60635 0.00130 0.00000 0.00967 0.00984 2.61619 R13 2.60635 0.00130 0.00000 0.00967 0.00984 2.61619 R14 2.02962 0.00028 0.00000 0.00134 0.00134 2.03096 R15 2.02656 0.00009 0.00000 0.00124 0.00124 2.02779 R16 2.02656 0.00009 0.00000 0.00124 0.00124 2.02779 R17 2.02962 0.00028 0.00000 0.00134 0.00134 2.03096 A1 2.06778 -0.00038 0.00000 0.00004 0.00096 2.06873 A2 2.06778 -0.00038 0.00000 0.00004 0.00096 2.06873 A3 2.08831 0.00073 0.00000 0.03488 0.03447 2.12278 A4 2.11742 0.00026 0.00000 -0.01266 -0.01587 2.10156 A5 1.23011 -0.00094 0.00000 -0.03520 -0.03529 1.19482 A6 1.23011 -0.00094 0.00000 -0.03520 -0.03529 1.19482 A7 2.09005 0.00033 0.00000 -0.00229 -0.00417 2.08588 A8 2.09581 -0.00069 0.00000 -0.01493 -0.01631 2.07950 A9 1.69799 0.00185 0.00000 0.05299 0.05327 1.75126 A10 2.02157 -0.00056 0.00000 -0.01659 -0.01724 2.00434 A11 1.70609 0.00120 0.00000 0.03464 0.03412 1.74021 A12 1.67230 -0.00086 0.00000 -0.00671 -0.00633 1.66597 A13 2.09581 -0.00069 0.00000 -0.01493 -0.01631 2.07950 A14 2.09005 0.00033 0.00000 -0.00229 -0.00417 2.08588 A15 1.69799 0.00185 0.00000 0.05299 0.05327 1.75126 A16 2.02157 -0.00056 0.00000 -0.01659 -0.01724 2.00434 A17 1.67230 -0.00086 0.00000 -0.00671 -0.00633 1.66597 A18 1.70609 0.00120 0.00000 0.03464 0.03412 1.74021 A19 2.08831 0.00073 0.00000 0.03488 0.03447 2.12278 A20 1.23011 -0.00094 0.00000 -0.03520 -0.03529 1.19482 A21 1.23011 -0.00094 0.00000 -0.03520 -0.03529 1.19482 A22 2.06778 -0.00038 0.00000 0.00004 0.00096 2.06873 A23 2.06778 -0.00038 0.00000 0.00004 0.00096 2.06873 A24 2.11742 0.00026 0.00000 -0.01266 -0.01587 2.10156 A25 1.69799 0.00185 0.00000 0.05299 0.05327 1.75126 A26 1.70609 0.00120 0.00000 0.03464 0.03412 1.74021 A27 1.67230 -0.00086 0.00000 -0.00671 -0.00633 1.66597 A28 2.09005 0.00033 0.00000 -0.00229 -0.00417 2.08588 A29 2.09581 -0.00069 0.00000 -0.01493 -0.01631 2.07950 A30 2.02157 -0.00056 0.00000 -0.01659 -0.01724 2.00434 A31 1.69799 0.00185 0.00000 0.05299 0.05327 1.75126 A32 1.67230 -0.00086 0.00000 -0.00671 -0.00633 1.66597 A33 1.70609 0.00120 0.00000 0.03464 0.03412 1.74021 A34 2.09581 -0.00069 0.00000 -0.01493 -0.01631 2.07950 A35 2.09005 0.00033 0.00000 -0.00229 -0.00417 2.08588 A36 2.02157 -0.00056 0.00000 -0.01659 -0.01724 2.00434 D1 0.26788 0.00133 0.00000 0.03227 0.03217 0.30005 D2 2.98435 -0.00127 0.00000 -0.06183 -0.06161 2.92274 D3 -1.53471 -0.00132 0.00000 -0.04079 -0.04097 -1.57567 D4 -3.13933 -0.00085 0.00000 -0.02187 -0.02164 3.12222 D5 -0.42286 -0.00345 0.00000 -0.11597 -0.11541 -0.53827 D6 1.34127 -0.00350 0.00000 -0.09493 -0.09477 1.24650 D7 2.25549 0.00182 0.00000 0.05692 0.05661 2.31210 D8 -1.31122 -0.00078 0.00000 -0.03718 -0.03716 -1.34838 D9 0.45290 -0.00083 0.00000 -0.01614 -0.01652 0.43638 D10 -2.98435 0.00127 0.00000 0.06183 0.06161 -2.92274 D11 -0.26788 -0.00133 0.00000 -0.03227 -0.03217 -0.30005 D12 1.53471 0.00132 0.00000 0.04079 0.04097 1.57567 D13 0.42286 0.00345 0.00000 0.11597 0.11541 0.53827 D14 3.13933 0.00085 0.00000 0.02187 0.02164 -3.12222 D15 -1.34127 0.00350 0.00000 0.09493 0.09477 -1.24650 D16 1.31122 0.00078 0.00000 0.03718 0.03716 1.34838 D17 -2.25549 -0.00182 0.00000 -0.05692 -0.05661 -2.31210 D18 -0.45290 0.00083 0.00000 0.01614 0.01652 -0.43638 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.18072 0.00099 0.00000 0.02170 0.02188 1.20260 D21 -1.18072 -0.00099 0.00000 -0.02170 -0.02188 -1.20260 D22 1.18072 0.00099 0.00000 0.02170 0.02188 1.20260 D23 -0.78015 0.00197 0.00000 0.04339 0.04375 -0.73640 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.18072 -0.00099 0.00000 -0.02170 -0.02188 -1.20260 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.78015 -0.00197 0.00000 -0.04339 -0.04375 0.73640 D28 -0.99481 0.00114 0.00000 0.01186 0.01397 -0.98084 D29 -3.11515 0.00008 0.00000 -0.00646 -0.00600 -3.12115 D30 1.12394 0.00061 0.00000 0.00556 0.00673 1.13067 D31 -3.11515 0.00008 0.00000 -0.00646 -0.00600 -3.12115 D32 1.04770 -0.00098 0.00000 -0.02478 -0.02597 1.02173 D33 -0.99640 -0.00045 0.00000 -0.01276 -0.01324 -1.00964 D34 1.12394 0.00061 0.00000 0.00556 0.00673 1.13067 D35 -0.99640 -0.00045 0.00000 -0.01276 -0.01324 -1.00964 D36 -3.04049 0.00008 0.00000 -0.00075 -0.00051 -3.04100 D37 0.99481 -0.00114 0.00000 -0.01186 -0.01397 0.98084 D38 -1.12394 -0.00061 0.00000 -0.00556 -0.00673 -1.13067 D39 3.11515 -0.00008 0.00000 0.00646 0.00600 3.12115 D40 -1.12394 -0.00061 0.00000 -0.00556 -0.00673 -1.13067 D41 3.04049 -0.00008 0.00000 0.00075 0.00051 3.04100 D42 0.99640 0.00045 0.00000 0.01276 0.01324 1.00964 D43 3.11515 -0.00008 0.00000 0.00646 0.00600 3.12115 D44 0.99640 0.00045 0.00000 0.01276 0.01324 1.00964 D45 -1.04770 0.00098 0.00000 0.02478 0.02597 -1.02173 D46 0.45290 -0.00083 0.00000 -0.01614 -0.01652 0.43638 D47 2.25549 0.00182 0.00000 0.05692 0.05661 2.31210 D48 -1.31122 -0.00078 0.00000 -0.03718 -0.03716 -1.34838 D49 -1.53471 -0.00132 0.00000 -0.04079 -0.04097 -1.57567 D50 0.26788 0.00133 0.00000 0.03227 0.03217 0.30005 D51 2.98435 -0.00127 0.00000 -0.06183 -0.06161 2.92274 D52 1.34127 -0.00350 0.00000 -0.09493 -0.09477 1.24650 D53 -3.13933 -0.00085 0.00000 -0.02187 -0.02164 3.12222 D54 -0.42286 -0.00345 0.00000 -0.11597 -0.11541 -0.53827 D55 -0.45290 0.00083 0.00000 0.01614 0.01652 -0.43638 D56 1.31122 0.00078 0.00000 0.03718 0.03716 1.34838 D57 -2.25549 -0.00182 0.00000 -0.05692 -0.05661 -2.31210 D58 1.53471 0.00132 0.00000 0.04079 0.04097 1.57567 D59 -2.98435 0.00127 0.00000 0.06183 0.06161 -2.92274 D60 -0.26788 -0.00133 0.00000 -0.03227 -0.03217 -0.30005 D61 -1.34127 0.00350 0.00000 0.09493 0.09477 -1.24650 D62 0.42286 0.00345 0.00000 0.11597 0.11541 0.53827 D63 3.13933 0.00085 0.00000 0.02187 0.02164 -3.12222 Item Value Threshold Converged? Maximum Force 0.008229 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.160480 0.001800 NO RMS Displacement 0.028783 0.001200 NO Predicted change in Energy=-4.245059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220002 -0.763731 0.000000 2 1 0 1.212109 -1.839372 0.000000 3 6 0 1.035072 -0.101135 1.201422 4 1 0 1.165051 -0.634251 2.125519 5 1 0 1.240305 0.950748 1.255128 6 6 0 1.035072 -0.101135 -1.201422 7 1 0 1.240305 0.950748 -1.255128 8 1 0 1.165051 -0.634251 -2.125519 9 6 0 -1.220002 0.763731 0.000000 10 1 0 -1.212109 1.839372 0.000000 11 6 0 -1.035072 0.101135 1.201422 12 1 0 -1.165051 0.634251 2.125519 13 1 0 -1.240305 -0.950748 1.255128 14 6 0 -1.035072 0.101135 -1.201422 15 1 0 -1.240305 -0.950748 -1.255128 16 1 0 -1.165051 0.634251 -2.125519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075670 0.000000 3 C 1.384430 2.120430 0.000000 4 H 2.130168 2.443842 1.074738 0.000000 5 H 2.124899 3.059560 1.073063 1.809825 0.000000 6 C 1.384430 2.120430 2.402845 3.371891 2.680153 7 H 2.124899 3.059560 2.680153 3.734523 2.510256 8 H 2.130168 2.443842 3.371891 4.251039 3.734523 9 C 2.878673 3.562486 2.697548 3.487214 2.768290 10 H 3.562486 4.405677 3.202937 4.035781 2.894707 11 C 2.697548 3.202937 2.080002 2.497056 2.429417 12 H 3.487214 4.035781 2.497056 2.653012 2.577497 13 H 2.768290 2.894707 2.429417 2.577497 3.125558 14 C 2.697548 3.202937 3.178061 4.055845 3.454536 15 H 2.768290 2.894707 3.454536 4.161092 4.008802 16 H 3.487214 4.035781 4.055845 5.010968 4.161092 6 7 8 9 10 6 C 0.000000 7 H 1.073063 0.000000 8 H 1.074738 1.809825 0.000000 9 C 2.697548 2.768290 3.487214 0.000000 10 H 3.202937 2.894707 4.035781 1.075670 0.000000 11 C 3.178061 3.454536 4.055845 1.384430 2.120430 12 H 4.055845 4.161092 5.010968 2.130168 2.443842 13 H 3.454536 4.008802 4.161092 2.124899 3.059560 14 C 2.080002 2.429417 2.497056 1.384430 2.120430 15 H 2.429417 3.125558 2.577497 2.124899 3.059560 16 H 2.497056 2.577497 2.653012 2.130168 2.443842 11 12 13 14 15 11 C 0.000000 12 H 1.074738 0.000000 13 H 1.073063 1.809825 0.000000 14 C 2.402845 3.371891 2.680153 0.000000 15 H 2.680153 3.734523 2.510256 1.073063 0.000000 16 H 3.371891 4.251039 3.734523 1.074738 1.809825 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 0.276218 1.412584 0.000000 2 1 0 1.283357 1.790388 0.000000 3 6 0 -0.276218 1.002650 1.201422 4 1 0 0.175002 1.314911 2.125519 5 1 0 -1.331840 0.817606 1.255128 6 6 0 -0.276218 1.002650 -1.201422 7 1 0 -1.331840 0.817606 -1.255128 8 1 0 0.175002 1.314911 -2.125519 9 6 0 -0.276218 -1.412584 0.000000 10 1 0 -1.283357 -1.790388 0.000000 11 6 0 0.276218 -1.002650 1.201422 12 1 0 -0.175002 -1.314911 2.125519 13 1 0 1.331840 -0.817606 1.255128 14 6 0 0.276218 -1.002650 -1.201422 15 1 0 1.331840 -0.817606 -1.255128 16 1 0 -0.175002 -1.314911 -2.125519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003955 3.9372767 2.4509556 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 231.0427485183 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= 7.27D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003706 Ang= -0.42 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) = -231.618503249 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.003808700 0.001459202 0.000000000 2 1 0.000757038 0.000109859 0.000000000 3 6 -0.006056617 -0.001904828 0.000680943 4 1 0.000283617 0.000429268 0.000564233 5 1 0.001169783 -0.000073373 0.000736583 6 6 -0.006056617 -0.001904828 -0.000680943 7 1 0.001169783 -0.000073373 -0.000736583 8 1 0.000283617 0.000429268 -0.000564233 9 6 -0.003808700 -0.001459202 0.000000000 10 1 -0.000757038 -0.000109859 0.000000000 11 6 0.006056617 0.001904828 0.000680943 12 1 -0.000283617 -0.000429268 0.000564233 13 1 -0.001169783 0.000073373 0.000736583 14 6 0.006056617 0.001904828 -0.000680943 15 1 -0.001169783 0.000073373 -0.000736583 16 1 -0.000283617 -0.000429268 -0.000564233 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056617 RMS 0.002079351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076387 RMS 0.000572363 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10258 0.01623 0.01641 0.01871 0.02019 Eigenvalues --- 0.02152 0.02303 0.02508 0.02571 0.02572 Eigenvalues --- 0.02584 0.03349 0.03508 0.03707 0.04608 Eigenvalues --- 0.05554 0.05710 0.06481 0.06645 0.06862 Eigenvalues --- 0.06956 0.07524 0.07611 0.09176 0.09683 Eigenvalues --- 0.10958 0.12520 0.12809 0.38834 0.38876 Eigenvalues --- 0.39422 0.39434 0.39689 0.39750 0.39902 Eigenvalues --- 0.40019 0.40161 0.40202 0.55590 0.66040 Eigenvalues --- 0.67800 0.75810 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 0.50622 -0.50622 0.14781 0.14781 0.14781 D4 D50 D1 D60 D11 1 0.14781 0.14368 0.14368 0.14368 0.14368 RFO step: Lambda0=0.000000000D+00 Lambda=-9.25124476D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01118054 RMS(Int)= 0.00016256 Iteration 2 RMS(Cart)= 0.00012379 RMS(Int)= 0.00013104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013104 ClnCor: largest displacement from symmetrization is 8.12D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 -0.00012 0.00000 0.00039 0.00039 2.03311 R2 2.61619 0.00152 0.00000 0.00503 0.00512 2.62131 R3 2.61619 0.00152 0.00000 0.00503 0.00512 2.62131 R4 5.43990 0.00002 0.00000 0.03916 0.03889 5.47879 R5 2.03096 0.00031 0.00000 0.00132 0.00132 2.03228 R6 2.02779 0.00019 0.00000 0.00123 0.00123 2.02903 R7 3.93063 -0.00208 0.00000 -0.04294 -0.04286 3.88777 R8 2.02779 0.00019 0.00000 0.00123 0.00123 2.02903 R9 2.03096 0.00031 0.00000 0.00132 0.00132 2.03228 R10 3.93063 -0.00208 0.00000 -0.04294 -0.04286 3.88777 R11 2.03272 -0.00012 0.00000 0.00039 0.00039 2.03311 R12 2.61619 0.00152 0.00000 0.00503 0.00512 2.62131 R13 2.61619 0.00152 0.00000 0.00503 0.00512 2.62131 R14 2.03096 0.00031 0.00000 0.00132 0.00132 2.03228 R15 2.02779 0.00019 0.00000 0.00123 0.00123 2.02903 R16 2.02779 0.00019 0.00000 0.00123 0.00123 2.02903 R17 2.03096 0.00031 0.00000 0.00132 0.00132 2.03228 A1 2.06873 -0.00030 0.00000 -0.00270 -0.00252 2.06622 A2 2.06873 -0.00030 0.00000 -0.00270 -0.00252 2.06622 A3 2.12278 0.00027 0.00000 0.01499 0.01489 2.13767 A4 2.10156 0.00046 0.00000 0.00026 -0.00029 2.10127 A5 1.19482 -0.00013 0.00000 -0.01125 -0.01123 1.18359 A6 1.19482 -0.00013 0.00000 -0.01125 -0.01123 1.18359 A7 2.08588 0.00043 0.00000 -0.00298 -0.00328 2.08261 A8 2.07950 -0.00029 0.00000 -0.00304 -0.00328 2.07622 A9 1.75126 0.00034 0.00000 0.01995 0.01989 1.77115 A10 2.00434 -0.00043 0.00000 -0.01156 -0.01169 1.99265 A11 1.74021 0.00007 0.00000 0.01340 0.01343 1.75364 A12 1.66597 0.00013 0.00000 0.00108 0.00109 1.66705 A13 2.07950 -0.00029 0.00000 -0.00304 -0.00328 2.07622 A14 2.08588 0.00043 0.00000 -0.00298 -0.00328 2.08261 A15 1.75126 0.00034 0.00000 0.01995 0.01989 1.77115 A16 2.00434 -0.00043 0.00000 -0.01156 -0.01169 1.99265 A17 1.66597 0.00013 0.00000 0.00108 0.00109 1.66705 A18 1.74021 0.00007 0.00000 0.01340 0.01343 1.75364 A19 2.12278 0.00027 0.00000 0.01499 0.01489 2.13767 A20 1.19482 -0.00013 0.00000 -0.01125 -0.01123 1.18359 A21 1.19482 -0.00013 0.00000 -0.01125 -0.01123 1.18359 A22 2.06873 -0.00030 0.00000 -0.00270 -0.00252 2.06622 A23 2.06873 -0.00030 0.00000 -0.00270 -0.00252 2.06622 A24 2.10156 0.00046 0.00000 0.00026 -0.00029 2.10127 A25 1.75126 0.00034 0.00000 0.01995 0.01989 1.77115 A26 1.74021 0.00007 0.00000 0.01340 0.01343 1.75364 A27 1.66597 0.00013 0.00000 0.00108 0.00109 1.66705 A28 2.08588 0.00043 0.00000 -0.00298 -0.00328 2.08261 A29 2.07950 -0.00029 0.00000 -0.00304 -0.00328 2.07622 A30 2.00434 -0.00043 0.00000 -0.01156 -0.01169 1.99265 A31 1.75126 0.00034 0.00000 0.01995 0.01989 1.77115 A32 1.66597 0.00013 0.00000 0.00108 0.00109 1.66705 A33 1.74021 0.00007 0.00000 0.01340 0.01343 1.75364 A34 2.07950 -0.00029 0.00000 -0.00304 -0.00328 2.07622 A35 2.08588 0.00043 0.00000 -0.00298 -0.00328 2.08261 A36 2.00434 -0.00043 0.00000 -0.01156 -0.01169 1.99265 D1 0.30005 0.00020 0.00000 0.00854 0.00852 0.30856 D2 2.92274 -0.00054 0.00000 -0.03203 -0.03198 2.89076 D3 -1.57567 -0.00027 0.00000 -0.01952 -0.01956 -1.59524 D4 3.12222 -0.00036 0.00000 -0.01002 -0.01006 3.11216 D5 -0.53827 -0.00109 0.00000 -0.05059 -0.05055 -0.58882 D6 1.24650 -0.00082 0.00000 -0.03807 -0.03814 1.20836 D7 2.31210 0.00050 0.00000 0.02163 0.02155 2.33365 D8 -1.34838 -0.00023 0.00000 -0.01895 -0.01895 -1.36733 D9 0.43638 0.00004 0.00000 -0.00643 -0.00653 0.42985 D10 -2.92274 0.00054 0.00000 0.03203 0.03198 -2.89076 D11 -0.30005 -0.00020 0.00000 -0.00854 -0.00852 -0.30856 D12 1.57567 0.00027 0.00000 0.01952 0.01956 1.59524 D13 0.53827 0.00109 0.00000 0.05059 0.05055 0.58882 D14 -3.12222 0.00036 0.00000 0.01002 0.01006 -3.11216 D15 -1.24650 0.00082 0.00000 0.03807 0.03814 -1.20836 D16 1.34838 0.00023 0.00000 0.01895 0.01895 1.36733 D17 -2.31210 -0.00050 0.00000 -0.02163 -0.02155 -2.33365 D18 -0.43638 -0.00004 0.00000 0.00643 0.00653 -0.42985 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.20260 0.00047 0.00000 0.01171 0.01168 1.21427 D21 -1.20260 -0.00047 0.00000 -0.01171 -0.01168 -1.21427 D22 1.20260 0.00047 0.00000 0.01171 0.01168 1.21427 D23 -0.73640 0.00094 0.00000 0.02341 0.02335 -0.71304 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.20260 -0.00047 0.00000 -0.01171 -0.01168 -1.21427 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.73640 -0.00094 0.00000 -0.02341 -0.02335 0.71304 D28 -0.98084 0.00072 0.00000 0.01391 0.01417 -0.96666 D29 -3.12115 0.00013 0.00000 0.00633 0.00638 -3.11477 D30 1.13067 0.00053 0.00000 0.01544 0.01559 1.14627 D31 -3.12115 0.00013 0.00000 0.00633 0.00638 -3.11477 D32 1.02173 -0.00047 0.00000 -0.00125 -0.00142 1.02030 D33 -1.00964 -0.00007 0.00000 0.00786 0.00779 -1.00184 D34 1.13067 0.00053 0.00000 0.01544 0.01559 1.14627 D35 -1.00964 -0.00007 0.00000 0.00786 0.00779 -1.00184 D36 -3.04100 0.00033 0.00000 0.01697 0.01701 -3.02399 D37 0.98084 -0.00072 0.00000 -0.01391 -0.01417 0.96666 D38 -1.13067 -0.00053 0.00000 -0.01544 -0.01559 -1.14627 D39 3.12115 -0.00013 0.00000 -0.00633 -0.00638 3.11477 D40 -1.13067 -0.00053 0.00000 -0.01544 -0.01559 -1.14627 D41 3.04100 -0.00033 0.00000 -0.01697 -0.01701 3.02399 D42 1.00964 0.00007 0.00000 -0.00786 -0.00779 1.00184 D43 3.12115 -0.00013 0.00000 -0.00633 -0.00638 3.11477 D44 1.00964 0.00007 0.00000 -0.00786 -0.00779 1.00184 D45 -1.02173 0.00047 0.00000 0.00125 0.00142 -1.02030 D46 0.43638 0.00004 0.00000 -0.00643 -0.00653 0.42985 D47 2.31210 0.00050 0.00000 0.02163 0.02155 2.33365 D48 -1.34838 -0.00023 0.00000 -0.01895 -0.01895 -1.36733 D49 -1.57567 -0.00027 0.00000 -0.01952 -0.01956 -1.59524 D50 0.30005 0.00020 0.00000 0.00854 0.00852 0.30856 D51 2.92274 -0.00054 0.00000 -0.03203 -0.03198 2.89076 D52 1.24650 -0.00082 0.00000 -0.03807 -0.03814 1.20836 D53 3.12222 -0.00036 0.00000 -0.01002 -0.01006 3.11216 D54 -0.53827 -0.00109 0.00000 -0.05059 -0.05055 -0.58882 D55 -0.43638 -0.00004 0.00000 0.00643 0.00653 -0.42985 D56 1.34838 0.00023 0.00000 0.01895 0.01895 1.36733 D57 -2.31210 -0.00050 0.00000 -0.02163 -0.02155 -2.33365 D58 1.57567 0.00027 0.00000 0.01952 0.01956 1.59524 D59 -2.92274 0.00054 0.00000 0.03203 0.03198 -2.89076 D60 -0.30005 -0.00020 0.00000 -0.00854 -0.00852 -0.30856 D61 -1.24650 0.00082 0.00000 0.03807 0.03814 -1.20836 D62 0.53827 0.00109 0.00000 0.05059 0.05055 0.58882 D63 -3.12222 0.00036 0.00000 0.01002 0.01006 -3.11216 Item Value Threshold Converged? Maximum Force 0.002076 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.056392 0.001800 NO RMS Displacement 0.011135 0.001200 NO Predicted change in Energy=-4.810118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230848 -0.765784 0.000000 2 1 0 1.241950 -1.841601 0.000000 3 6 0 1.022927 -0.108449 1.203673 4 1 0 1.162935 -0.642577 2.126530 5 1 0 1.238023 0.941624 1.266481 6 6 0 1.022927 -0.108449 -1.203673 7 1 0 1.238023 0.941624 -1.266481 8 1 0 1.162935 -0.642577 -2.126530 9 6 0 -1.230848 0.765784 0.000000 10 1 0 -1.241950 1.841601 0.000000 11 6 0 -1.022927 0.108449 1.203673 12 1 0 -1.162935 0.642577 2.126530 13 1 0 -1.238023 -0.941624 1.266481 14 6 0 -1.022927 0.108449 -1.203673 15 1 0 -1.238023 -0.941624 -1.266481 16 1 0 -1.162935 0.642577 -2.126530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.387138 2.121466 0.000000 4 H 2.131179 2.442547 1.075435 0.000000 5 H 2.125857 3.057831 1.073715 1.804166 0.000000 6 C 1.387138 2.121466 2.407347 3.375671 2.692691 7 H 2.125857 3.057831 2.692691 3.745378 2.532962 8 H 2.131179 2.442547 3.375671 4.253061 3.745378 9 C 2.899250 3.593493 2.700484 3.497973 2.780328 10 H 3.593493 4.442492 3.221985 4.059155 2.926465 11 C 2.700484 3.221985 2.057319 2.488714 2.410399 12 H 3.497973 4.059155 2.488714 2.657310 2.567823 13 H 2.780328 2.926465 2.410399 2.567823 3.110857 14 C 2.700484 3.221985 3.166683 4.053676 3.450759 15 H 2.780328 2.926465 3.450759 4.167320 4.011649 16 H 3.497973 4.059155 4.053676 5.014960 4.167320 6 7 8 9 10 6 C 0.000000 7 H 1.073715 0.000000 8 H 1.075435 1.804166 0.000000 9 C 2.700484 2.780328 3.497973 0.000000 10 H 3.221985 2.926465 4.059155 1.075874 0.000000 11 C 3.166683 3.450759 4.053676 1.387138 2.121466 12 H 4.053676 4.167320 5.014960 2.131179 2.442547 13 H 3.450759 4.011649 4.167320 2.125857 3.057831 14 C 2.057319 2.410399 2.488714 1.387138 2.121466 15 H 2.410399 3.110857 2.567823 2.125857 3.057831 16 H 2.488714 2.567823 2.657310 2.131179 2.442547 11 12 13 14 15 11 C 0.000000 12 H 1.075435 0.000000 13 H 1.073715 1.804166 0.000000 14 C 2.407347 3.375671 2.692691 0.000000 15 H 2.692691 3.745378 2.532962 1.073715 0.000000 16 H 3.375671 4.253061 3.745378 1.075435 1.804166 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 0.268826 1.424481 0.000000 2 1 0 1.267813 1.823893 0.000000 3 6 0 -0.268826 0.992912 1.203673 4 1 0 0.178518 1.316607 2.126530 5 1 0 -1.325614 0.813698 1.266481 6 6 0 -0.268826 0.992912 -1.203673 7 1 0 -1.325614 0.813698 -1.266481 8 1 0 0.178518 1.316607 -2.126530 9 6 0 -0.268826 -1.424481 0.000000 10 1 0 -1.267813 -1.823893 0.000000 11 6 0 0.268826 -0.992912 1.203673 12 1 0 -0.178518 -1.316607 2.126530 13 1 0 1.325614 -0.813698 1.266481 14 6 0 0.268826 -0.992912 -1.203673 15 1 0 1.325614 -0.813698 -1.266481 16 1 0 -0.178518 -1.316607 -2.126530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6011331 3.9470566 2.4452070 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 231.0064027325 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= 7.33D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001140 Ang= -0.13 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) = -231.619079357 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0018 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 -0.000793385 0.001110498 0.000000000 2 1 0.000190922 0.000130973 0.000000000 3 6 -0.002635666 0.000424514 0.000545428 4 1 -0.000300996 0.000012246 0.000180207 5 1 0.000562091 -0.000061986 0.000241949 6 6 -0.002635666 0.000424514 -0.000545428 7 1 0.000562091 -0.000061986 -0.000241949 8 1 -0.000300996 0.000012246 -0.000180207 9 6 0.000793385 -0.001110498 0.000000000 10 1 -0.000190922 -0.000130973 0.000000000 11 6 0.002635666 -0.000424514 0.000545428 12 1 0.000300996 -0.000012246 0.000180207 13 1 -0.000562091 0.000061986 0.000241949 14 6 0.002635666 -0.000424514 -0.000545428 15 1 -0.000562091 0.000061986 -0.000241949 16 1 0.000300996 -0.000012246 -0.000180207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635666 RMS 0.000860432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950507 RMS 0.000375153 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10204 0.01374 0.01638 0.01805 0.01858 Eigenvalues --- 0.02148 0.02237 0.02499 0.02552 0.02560 Eigenvalues --- 0.02564 0.03454 0.03491 0.03679 0.04565 Eigenvalues --- 0.05523 0.05678 0.06459 0.06623 0.06839 Eigenvalues --- 0.06932 0.07421 0.07563 0.09012 0.09626 Eigenvalues --- 0.10779 0.12432 0.12432 0.38831 0.38873 Eigenvalues --- 0.39421 0.39433 0.39688 0.39746 0.39901 Eigenvalues --- 0.40019 0.40161 0.40199 0.55297 0.66017 Eigenvalues --- 0.67792 0.75357 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 0.50809 -0.50809 0.14659 0.14659 0.14659 D4 D50 D1 D60 D11 1 0.14659 0.14259 0.14259 0.14259 0.14259 RFO step: Lambda0=0.000000000D+00 Lambda=-2.37208764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542156 RMS(Int)= 0.00003839 Iteration 2 RMS(Cart)= 0.00003033 RMS(Int)= 0.00002456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002456 ClnCor: largest displacement from symmetrization is 4.60D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00013 0.00000 -0.00002 -0.00002 2.03308 R2 2.62131 0.00080 0.00000 0.00201 0.00203 2.62334 R3 2.62131 0.00080 0.00000 0.00201 0.00203 2.62334 R4 5.47879 -0.00173 0.00000 -0.01024 -0.01029 5.46850 R5 2.03228 0.00011 0.00000 0.00048 0.00048 2.03276 R6 2.02903 0.00007 0.00000 0.00059 0.00059 2.02962 R7 3.88777 -0.00195 0.00000 -0.03077 -0.03076 3.85701 R8 2.02903 0.00007 0.00000 0.00059 0.00059 2.02962 R9 2.03228 0.00011 0.00000 0.00048 0.00048 2.03276 R10 3.88777 -0.00195 0.00000 -0.03077 -0.03076 3.85701 R11 2.03311 -0.00013 0.00000 -0.00002 -0.00002 2.03308 R12 2.62131 0.00080 0.00000 0.00201 0.00203 2.62334 R13 2.62131 0.00080 0.00000 0.00201 0.00203 2.62334 R14 2.03228 0.00011 0.00000 0.00048 0.00048 2.03276 R15 2.02903 0.00007 0.00000 0.00059 0.00059 2.02962 R16 2.02903 0.00007 0.00000 0.00059 0.00059 2.02962 R17 2.03228 0.00011 0.00000 0.00048 0.00048 2.03276 A1 2.06622 -0.00015 0.00000 -0.00277 -0.00275 2.06347 A2 2.06622 -0.00015 0.00000 -0.00277 -0.00275 2.06347 A3 2.13767 0.00003 0.00000 0.00337 0.00336 2.14103 A4 2.10127 0.00027 0.00000 0.00355 0.00348 2.10475 A5 1.18359 0.00005 0.00000 -0.00224 -0.00224 1.18135 A6 1.18359 0.00005 0.00000 -0.00224 -0.00224 1.18135 A7 2.08261 0.00024 0.00000 -0.00261 -0.00263 2.07997 A8 2.07622 -0.00015 0.00000 -0.00186 -0.00194 2.07428 A9 1.77115 -0.00008 0.00000 0.00542 0.00541 1.77656 A10 1.99265 -0.00012 0.00000 -0.00469 -0.00474 1.98791 A11 1.75364 -0.00023 0.00000 0.00255 0.00258 1.75622 A12 1.66705 0.00037 0.00000 0.00914 0.00914 1.67619 A13 2.07622 -0.00015 0.00000 -0.00186 -0.00194 2.07428 A14 2.08261 0.00024 0.00000 -0.00261 -0.00263 2.07997 A15 1.77115 -0.00008 0.00000 0.00542 0.00541 1.77656 A16 1.99265 -0.00012 0.00000 -0.00469 -0.00474 1.98791 A17 1.66705 0.00037 0.00000 0.00914 0.00914 1.67619 A18 1.75364 -0.00023 0.00000 0.00255 0.00258 1.75622 A19 2.13767 0.00003 0.00000 0.00337 0.00336 2.14103 A20 1.18359 0.00005 0.00000 -0.00224 -0.00224 1.18135 A21 1.18359 0.00005 0.00000 -0.00224 -0.00224 1.18135 A22 2.06622 -0.00015 0.00000 -0.00277 -0.00275 2.06347 A23 2.06622 -0.00015 0.00000 -0.00277 -0.00275 2.06347 A24 2.10127 0.00027 0.00000 0.00355 0.00348 2.10475 A25 1.77115 -0.00008 0.00000 0.00542 0.00541 1.77656 A26 1.75364 -0.00023 0.00000 0.00255 0.00258 1.75622 A27 1.66705 0.00037 0.00000 0.00914 0.00914 1.67619 A28 2.08261 0.00024 0.00000 -0.00261 -0.00263 2.07997 A29 2.07622 -0.00015 0.00000 -0.00186 -0.00194 2.07428 A30 1.99265 -0.00012 0.00000 -0.00469 -0.00474 1.98791 A31 1.77115 -0.00008 0.00000 0.00542 0.00541 1.77656 A32 1.66705 0.00037 0.00000 0.00914 0.00914 1.67619 A33 1.75364 -0.00023 0.00000 0.00255 0.00258 1.75622 A34 2.07622 -0.00015 0.00000 -0.00186 -0.00194 2.07428 A35 2.08261 0.00024 0.00000 -0.00261 -0.00263 2.07997 A36 1.99265 -0.00012 0.00000 -0.00469 -0.00474 1.98791 D1 0.30856 -0.00011 0.00000 0.00071 0.00070 0.30926 D2 2.89076 -0.00021 0.00000 -0.01853 -0.01852 2.87225 D3 -1.59524 0.00013 0.00000 -0.00494 -0.00495 -1.60018 D4 3.11216 -0.00020 0.00000 -0.00645 -0.00647 3.10568 D5 -0.58882 -0.00030 0.00000 -0.02570 -0.02569 -0.61452 D6 1.20836 0.00004 0.00000 -0.01210 -0.01212 1.19624 D7 2.33365 -0.00003 0.00000 0.00422 0.00420 2.33785 D8 -1.36733 -0.00013 0.00000 -0.01503 -0.01502 -1.38235 D9 0.42985 0.00021 0.00000 -0.00143 -0.00145 0.42840 D10 -2.89076 0.00021 0.00000 0.01853 0.01852 -2.87225 D11 -0.30856 0.00011 0.00000 -0.00071 -0.00070 -0.30926 D12 1.59524 -0.00013 0.00000 0.00494 0.00495 1.60018 D13 0.58882 0.00030 0.00000 0.02570 0.02569 0.61452 D14 -3.11216 0.00020 0.00000 0.00645 0.00647 -3.10568 D15 -1.20836 -0.00004 0.00000 0.01210 0.01212 -1.19624 D16 1.36733 0.00013 0.00000 0.01503 0.01502 1.38235 D17 -2.33365 0.00003 0.00000 -0.00422 -0.00420 -2.33785 D18 -0.42985 -0.00021 0.00000 0.00143 0.00145 -0.42840 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.21427 0.00015 0.00000 0.00518 0.00517 1.21944 D21 -1.21427 -0.00015 0.00000 -0.00518 -0.00517 -1.21944 D22 1.21427 0.00015 0.00000 0.00518 0.00517 1.21944 D23 -0.71304 0.00031 0.00000 0.01037 0.01033 -0.70271 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.21427 -0.00015 0.00000 -0.00518 -0.00517 -1.21944 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.71304 -0.00031 0.00000 -0.01037 -0.01033 0.70271 D28 -0.96666 0.00023 0.00000 0.00807 0.00807 -0.95860 D29 -3.11477 0.00009 0.00000 0.00804 0.00804 -3.10673 D30 1.14627 0.00017 0.00000 0.01009 0.01010 1.15636 D31 -3.11477 0.00009 0.00000 0.00804 0.00804 -3.10673 D32 1.02030 -0.00005 0.00000 0.00802 0.00802 1.02832 D33 -1.00184 0.00003 0.00000 0.01006 0.01007 -0.99177 D34 1.14627 0.00017 0.00000 0.01009 0.01010 1.15636 D35 -1.00184 0.00003 0.00000 0.01006 0.01007 -0.99177 D36 -3.02399 0.00011 0.00000 0.01211 0.01213 -3.01186 D37 0.96666 -0.00023 0.00000 -0.00807 -0.00807 0.95860 D38 -1.14627 -0.00017 0.00000 -0.01009 -0.01010 -1.15636 D39 3.11477 -0.00009 0.00000 -0.00804 -0.00804 3.10673 D40 -1.14627 -0.00017 0.00000 -0.01009 -0.01010 -1.15636 D41 3.02399 -0.00011 0.00000 -0.01211 -0.01213 3.01186 D42 1.00184 -0.00003 0.00000 -0.01006 -0.01007 0.99177 D43 3.11477 -0.00009 0.00000 -0.00804 -0.00804 3.10673 D44 1.00184 -0.00003 0.00000 -0.01006 -0.01007 0.99177 D45 -1.02030 0.00005 0.00000 -0.00802 -0.00802 -1.02832 D46 0.42985 0.00021 0.00000 -0.00143 -0.00145 0.42840 D47 2.33365 -0.00003 0.00000 0.00422 0.00420 2.33785 D48 -1.36733 -0.00013 0.00000 -0.01503 -0.01502 -1.38235 D49 -1.59524 0.00013 0.00000 -0.00494 -0.00495 -1.60018 D50 0.30856 -0.00011 0.00000 0.00071 0.00070 0.30926 D51 2.89076 -0.00021 0.00000 -0.01853 -0.01852 2.87225 D52 1.20836 0.00004 0.00000 -0.01210 -0.01212 1.19624 D53 3.11216 -0.00020 0.00000 -0.00645 -0.00647 3.10568 D54 -0.58882 -0.00030 0.00000 -0.02570 -0.02569 -0.61452 D55 -0.42985 -0.00021 0.00000 0.00143 0.00145 -0.42840 D56 1.36733 0.00013 0.00000 0.01503 0.01502 1.38235 D57 -2.33365 0.00003 0.00000 -0.00422 -0.00420 -2.33785 D58 1.59524 -0.00013 0.00000 0.00494 0.00495 1.60018 D59 -2.89076 0.00021 0.00000 0.01853 0.01852 -2.87225 D60 -0.30856 0.00011 0.00000 -0.00071 -0.00070 -0.30926 D61 -1.20836 -0.00004 0.00000 0.01210 0.01212 -1.19624 D62 0.58882 0.00030 0.00000 0.02570 0.02569 0.61452 D63 -3.11216 0.00020 0.00000 0.00645 0.00647 -3.10568 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.016163 0.001800 NO RMS Displacement 0.005416 0.001200 NO Predicted change in Energy=-1.199128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230595 -0.761028 0.000000 2 1 0 1.248212 -1.836745 0.000000 3 6 0 1.014804 -0.107879 1.205801 4 1 0 1.157043 -0.645887 2.126355 5 1 0 1.239830 0.940029 1.275034 6 6 0 1.014804 -0.107879 -1.205801 7 1 0 1.239830 0.940029 -1.275034 8 1 0 1.157043 -0.645887 -2.126355 9 6 0 -1.230595 0.761028 0.000000 10 1 0 -1.248212 1.836745 0.000000 11 6 0 -1.014804 0.107879 1.205801 12 1 0 -1.157043 0.645887 2.126355 13 1 0 -1.239830 -0.940029 1.275034 14 6 0 -1.014804 0.107879 -1.205801 15 1 0 -1.239830 -0.940029 -1.275034 16 1 0 -1.157043 0.645887 -2.126355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.388210 2.120711 0.000000 4 H 2.130740 2.438819 1.075688 0.000000 5 H 2.125886 3.055529 1.074030 1.801869 0.000000 6 C 1.388210 2.120711 2.411602 3.378306 2.702460 7 H 2.125886 3.055529 2.702460 3.753856 2.550068 8 H 2.130740 2.438819 3.378306 4.252710 3.753856 9 C 2.893806 3.590670 2.692726 3.493081 2.785813 10 H 3.590670 4.441471 3.218192 4.058338 2.936012 11 C 2.692726 3.218192 2.041044 2.476389 2.404296 12 H 3.493081 4.058338 2.476389 2.650222 2.560521 13 H 2.785813 2.936012 2.404296 2.560521 3.111804 14 C 2.692726 3.218192 3.159380 4.048252 3.454039 15 H 2.785813 2.936012 3.454039 4.171447 4.023204 16 H 3.493081 4.058338 4.048252 5.010910 4.171447 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.075688 1.801869 0.000000 9 C 2.692726 2.785813 3.493081 0.000000 10 H 3.218192 2.936012 4.058338 1.075862 0.000000 11 C 3.159380 3.454039 4.048252 1.388210 2.120711 12 H 4.048252 4.171447 5.010910 2.130740 2.438819 13 H 3.454039 4.023204 4.171447 2.125886 3.055529 14 C 2.041044 2.404296 2.476389 1.388210 2.120711 15 H 2.404296 3.111804 2.560521 2.125886 3.055529 16 H 2.476389 2.560521 2.650222 2.130740 2.438819 11 12 13 14 15 11 C 0.000000 12 H 1.075688 0.000000 13 H 1.074030 1.801869 0.000000 14 C 2.411602 3.378306 2.702460 0.000000 15 H 2.702460 3.753856 2.550068 1.074030 0.000000 16 H 3.378306 4.252710 3.753856 1.075688 1.801869 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 0.265627 1.422312 0.000000 2 1 0 1.262491 1.826960 0.000000 3 6 0 -0.265627 0.985346 1.205801 4 1 0 0.184790 1.312163 2.126355 5 1 0 -1.324123 0.817024 1.275034 6 6 0 -0.265627 0.985346 -1.205801 7 1 0 -1.324123 0.817024 -1.275034 8 1 0 0.184790 1.312163 -2.126355 9 6 0 -0.265627 -1.422312 0.000000 10 1 0 -1.262491 -1.826960 0.000000 11 6 0 0.265627 -0.985346 1.205801 12 1 0 -0.184790 -1.312163 2.126355 13 1 0 1.324123 -0.817024 1.275034 14 6 0 0.265627 -0.985346 -1.205801 15 1 0 1.324123 -0.817024 -1.275034 16 1 0 -0.184790 -1.312163 -2.126355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936233 3.9789475 2.4516643 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 231.2232181181 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= 7.36D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000073 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (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) 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) = -231.619239632 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0018 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 -0.001084129 -0.000191617 0.000000000 2 1 -0.000166439 -0.000011744 0.000000000 3 6 -0.001062969 0.000865694 0.000132913 4 1 -0.000258299 -0.000137398 0.000050788 5 1 -0.000131012 0.000104389 0.000108232 6 6 -0.001062969 0.000865694 -0.000132913 7 1 -0.000131012 0.000104389 -0.000108232 8 1 -0.000258299 -0.000137398 -0.000050788 9 6 0.001084129 0.000191617 0.000000000 10 1 0.000166439 0.000011744 0.000000000 11 6 0.001062969 -0.000865694 0.000132913 12 1 0.000258299 0.000137398 0.000050788 13 1 0.000131012 -0.000104389 0.000108232 14 6 0.001062969 -0.000865694 -0.000132913 15 1 0.000131012 -0.000104389 -0.000108232 16 1 0.000258299 0.000137398 -0.000050788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084129 RMS 0.000469476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538949 RMS 0.000260826 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10184 0.00984 0.01637 0.01853 0.01912 Eigenvalues --- 0.02147 0.02313 0.02497 0.02546 0.02554 Eigenvalues --- 0.02555 0.03473 0.03487 0.03671 0.04546 Eigenvalues --- 0.05511 0.05669 0.06453 0.06617 0.06831 Eigenvalues --- 0.06930 0.07393 0.07548 0.09043 0.09616 Eigenvalues --- 0.10720 0.11751 0.12412 0.38830 0.38872 Eigenvalues --- 0.39421 0.39433 0.39688 0.39746 0.39901 Eigenvalues --- 0.40019 0.40161 0.40196 0.55230 0.66021 Eigenvalues --- 0.67796 0.75208 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 0.50887 -0.50887 0.14606 0.14606 0.14606 D4 D50 D1 D60 D11 1 0.14606 0.14213 0.14213 0.14213 0.14213 RFO step: Lambda0=0.000000000D+00 Lambda=-1.38965686D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00758141 RMS(Int)= 0.00002792 Iteration 2 RMS(Cart)= 0.00002525 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 ClnCor: largest displacement from symmetrization is 7.37D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00001 0.00000 0.00006 0.00006 2.03314 R2 2.62334 0.00039 0.00000 0.00244 0.00245 2.62579 R3 2.62334 0.00039 0.00000 0.00244 0.00245 2.62579 R4 5.46850 -0.00121 0.00000 -0.01510 -0.01513 5.45337 R5 2.03276 0.00008 0.00000 0.00084 0.00084 2.03360 R6 2.02962 0.00008 0.00000 0.00025 0.00025 2.02987 R7 3.85701 -0.00154 0.00000 -0.03867 -0.03867 3.81835 R8 2.02962 0.00008 0.00000 0.00025 0.00025 2.02987 R9 2.03276 0.00008 0.00000 0.00084 0.00084 2.03360 R10 3.85701 -0.00154 0.00000 -0.03867 -0.03867 3.81835 R11 2.03308 0.00001 0.00000 0.00006 0.00006 2.03314 R12 2.62334 0.00039 0.00000 0.00244 0.00245 2.62579 R13 2.62334 0.00039 0.00000 0.00244 0.00245 2.62579 R14 2.03276 0.00008 0.00000 0.00084 0.00084 2.03360 R15 2.02962 0.00008 0.00000 0.00025 0.00025 2.02987 R16 2.02962 0.00008 0.00000 0.00025 0.00025 2.02987 R17 2.03276 0.00008 0.00000 0.00084 0.00084 2.03360 A1 2.06347 0.00003 0.00000 -0.00091 -0.00090 2.06257 A2 2.06347 0.00003 0.00000 -0.00091 -0.00090 2.06257 A3 2.14103 0.00006 0.00000 0.00488 0.00487 2.14589 A4 2.10475 -0.00007 0.00000 0.00004 0.00000 2.10475 A5 1.18135 -0.00006 0.00000 -0.00349 -0.00348 1.17787 A6 1.18135 -0.00006 0.00000 -0.00349 -0.00348 1.17787 A7 2.07997 0.00001 0.00000 -0.00668 -0.00669 2.07328 A8 2.07428 0.00011 0.00000 0.00610 0.00609 2.08037 A9 1.77656 -0.00005 0.00000 0.00496 0.00495 1.78150 A10 1.98791 0.00000 0.00000 -0.00296 -0.00296 1.98495 A11 1.75622 -0.00020 0.00000 0.00268 0.00271 1.75893 A12 1.67619 0.00006 0.00000 -0.00120 -0.00123 1.67497 A13 2.07428 0.00011 0.00000 0.00610 0.00609 2.08037 A14 2.07997 0.00001 0.00000 -0.00668 -0.00669 2.07328 A15 1.77656 -0.00005 0.00000 0.00496 0.00495 1.78150 A16 1.98791 0.00000 0.00000 -0.00296 -0.00296 1.98495 A17 1.67619 0.00006 0.00000 -0.00120 -0.00123 1.67497 A18 1.75622 -0.00020 0.00000 0.00268 0.00271 1.75893 A19 2.14103 0.00006 0.00000 0.00488 0.00487 2.14589 A20 1.18135 -0.00006 0.00000 -0.00349 -0.00348 1.17787 A21 1.18135 -0.00006 0.00000 -0.00349 -0.00348 1.17787 A22 2.06347 0.00003 0.00000 -0.00091 -0.00090 2.06257 A23 2.06347 0.00003 0.00000 -0.00091 -0.00090 2.06257 A24 2.10475 -0.00007 0.00000 0.00004 0.00000 2.10475 A25 1.77656 -0.00005 0.00000 0.00496 0.00495 1.78150 A26 1.75622 -0.00020 0.00000 0.00268 0.00271 1.75893 A27 1.67619 0.00006 0.00000 -0.00120 -0.00123 1.67497 A28 2.07997 0.00001 0.00000 -0.00668 -0.00669 2.07328 A29 2.07428 0.00011 0.00000 0.00610 0.00609 2.08037 A30 1.98791 0.00000 0.00000 -0.00296 -0.00296 1.98495 A31 1.77656 -0.00005 0.00000 0.00496 0.00495 1.78150 A32 1.67619 0.00006 0.00000 -0.00120 -0.00123 1.67497 A33 1.75622 -0.00020 0.00000 0.00268 0.00271 1.75893 A34 2.07428 0.00011 0.00000 0.00610 0.00609 2.08037 A35 2.07997 0.00001 0.00000 -0.00668 -0.00669 2.07328 A36 1.98791 0.00000 0.00000 -0.00296 -0.00296 1.98495 D1 0.30926 -0.00010 0.00000 -0.00006 -0.00007 0.30919 D2 2.87225 0.00010 0.00000 -0.00761 -0.00761 2.86464 D3 -1.60018 0.00018 0.00000 -0.00384 -0.00384 -1.60402 D4 3.10568 -0.00015 0.00000 -0.00598 -0.00599 3.09969 D5 -0.61452 0.00006 0.00000 -0.01353 -0.01353 -0.62805 D6 1.19624 0.00013 0.00000 -0.00976 -0.00976 1.18648 D7 2.33785 -0.00006 0.00000 0.00435 0.00434 2.34219 D8 -1.38235 0.00015 0.00000 -0.00319 -0.00321 -1.38555 D9 0.42840 0.00022 0.00000 0.00058 0.00057 0.42897 D10 -2.87225 -0.00010 0.00000 0.00761 0.00761 -2.86464 D11 -0.30926 0.00010 0.00000 0.00006 0.00007 -0.30919 D12 1.60018 -0.00018 0.00000 0.00384 0.00384 1.60402 D13 0.61452 -0.00006 0.00000 0.01353 0.01353 0.62805 D14 -3.10568 0.00015 0.00000 0.00598 0.00599 -3.09969 D15 -1.19624 -0.00013 0.00000 0.00976 0.00976 -1.18648 D16 1.38235 -0.00015 0.00000 0.00319 0.00321 1.38555 D17 -2.33785 0.00006 0.00000 -0.00435 -0.00434 -2.34219 D18 -0.42840 -0.00022 0.00000 -0.00058 -0.00057 -0.42897 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.21944 0.00001 0.00000 0.00394 0.00394 1.22338 D21 -1.21944 -0.00001 0.00000 -0.00394 -0.00394 -1.22338 D22 1.21944 0.00001 0.00000 0.00394 0.00394 1.22338 D23 -0.70271 0.00002 0.00000 0.00788 0.00788 -0.69483 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.21944 -0.00001 0.00000 -0.00394 -0.00394 -1.22338 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.70271 -0.00002 0.00000 -0.00788 -0.00788 0.69483 D28 -0.95860 -0.00012 0.00000 0.00403 0.00404 -0.95456 D29 -3.10673 -0.00003 0.00000 0.00849 0.00848 -3.09825 D30 1.15636 0.00000 0.00000 0.01131 0.01131 1.16768 D31 -3.10673 -0.00003 0.00000 0.00849 0.00848 -3.09825 D32 1.02832 0.00006 0.00000 0.01294 0.01293 1.04125 D33 -0.99177 0.00009 0.00000 0.01577 0.01576 -0.97601 D34 1.15636 0.00000 0.00000 0.01131 0.01131 1.16768 D35 -0.99177 0.00009 0.00000 0.01577 0.01576 -0.97601 D36 -3.01186 0.00012 0.00000 0.01859 0.01859 -2.99327 D37 0.95860 0.00012 0.00000 -0.00403 -0.00404 0.95456 D38 -1.15636 0.00000 0.00000 -0.01131 -0.01131 -1.16768 D39 3.10673 0.00003 0.00000 -0.00849 -0.00848 3.09825 D40 -1.15636 0.00000 0.00000 -0.01131 -0.01131 -1.16768 D41 3.01186 -0.00012 0.00000 -0.01859 -0.01859 2.99327 D42 0.99177 -0.00009 0.00000 -0.01577 -0.01576 0.97601 D43 3.10673 0.00003 0.00000 -0.00849 -0.00848 3.09825 D44 0.99177 -0.00009 0.00000 -0.01577 -0.01576 0.97601 D45 -1.02832 -0.00006 0.00000 -0.01294 -0.01293 -1.04125 D46 0.42840 0.00022 0.00000 0.00058 0.00057 0.42897 D47 2.33785 -0.00006 0.00000 0.00435 0.00434 2.34219 D48 -1.38235 0.00015 0.00000 -0.00319 -0.00321 -1.38555 D49 -1.60018 0.00018 0.00000 -0.00384 -0.00384 -1.60402 D50 0.30926 -0.00010 0.00000 -0.00006 -0.00007 0.30919 D51 2.87225 0.00010 0.00000 -0.00761 -0.00761 2.86464 D52 1.19624 0.00013 0.00000 -0.00976 -0.00976 1.18648 D53 3.10568 -0.00015 0.00000 -0.00598 -0.00599 3.09969 D54 -0.61452 0.00006 0.00000 -0.01353 -0.01353 -0.62805 D55 -0.42840 -0.00022 0.00000 -0.00058 -0.00057 -0.42897 D56 1.38235 -0.00015 0.00000 0.00319 0.00321 1.38555 D57 -2.33785 0.00006 0.00000 -0.00435 -0.00434 -2.34219 D58 1.60018 -0.00018 0.00000 0.00384 0.00384 1.60402 D59 -2.87225 -0.00010 0.00000 0.00761 0.00761 -2.86464 D60 -0.30926 0.00010 0.00000 0.00006 0.00007 -0.30919 D61 -1.19624 -0.00013 0.00000 0.00976 0.00976 -1.18648 D62 0.61452 -0.00006 0.00000 0.01353 0.01353 0.62805 D63 -3.10568 0.00015 0.00000 0.00598 0.00599 -3.09969 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.020887 0.001800 NO RMS Displacement 0.007585 0.001200 NO Predicted change in Energy=-7.011443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227120 -0.759037 0.000000 2 1 0 1.249872 -1.834688 0.000000 3 6 0 1.004557 -0.107486 1.206930 4 1 0 1.148731 -0.651762 2.124013 5 1 0 1.228967 0.939988 1.286087 6 6 0 1.004557 -0.107486 -1.206930 7 1 0 1.228967 0.939988 -1.286087 8 1 0 1.148731 -0.651762 -2.124013 9 6 0 -1.227120 0.759037 0.000000 10 1 0 -1.249872 1.834688 0.000000 11 6 0 -1.004557 0.107486 1.206930 12 1 0 -1.148731 0.651762 2.124013 13 1 0 -1.228967 -0.939988 1.286087 14 6 0 -1.004557 0.107486 -1.206930 15 1 0 -1.228967 -0.939988 -1.286087 16 1 0 -1.148731 0.651762 -2.124013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.389508 2.121340 0.000000 4 H 2.128164 2.433305 1.076133 0.000000 5 H 2.130894 3.058313 1.074163 1.800618 0.000000 6 C 1.389508 2.121340 2.413861 3.378195 2.713429 7 H 2.130894 3.058313 2.713429 3.764158 2.572174 8 H 2.128164 2.433305 3.378195 4.248026 3.764158 9 C 2.885801 3.586488 2.681031 3.485176 2.778332 10 H 3.586488 4.439936 3.211101 4.055509 2.932430 11 C 2.681031 3.211101 2.020582 2.460518 2.384943 12 H 3.485176 4.055509 2.460518 2.641497 2.537448 13 H 2.778332 2.932430 2.384943 2.537448 3.094470 14 C 2.681031 3.211101 3.147932 4.038352 3.449177 15 H 2.778332 2.932430 3.449177 4.167170 4.023906 16 H 3.485176 4.055509 4.038352 5.002322 4.167170 6 7 8 9 10 6 C 0.000000 7 H 1.074163 0.000000 8 H 1.076133 1.800618 0.000000 9 C 2.681031 2.778332 3.485176 0.000000 10 H 3.211101 2.932430 4.055509 1.075891 0.000000 11 C 3.147932 3.449177 4.038352 1.389508 2.121340 12 H 4.038352 4.167170 5.002322 2.128164 2.433305 13 H 3.449177 4.023906 4.167170 2.130894 3.058313 14 C 2.020582 2.384943 2.460518 1.389508 2.121340 15 H 2.384943 3.094470 2.537448 2.130894 3.058313 16 H 2.460518 2.537448 2.641497 2.128164 2.433305 11 12 13 14 15 11 C 0.000000 12 H 1.076133 0.000000 13 H 1.074163 1.800618 0.000000 14 C 2.413861 3.378195 2.713429 0.000000 15 H 2.713429 3.764158 2.572174 1.074163 0.000000 16 H 3.378195 4.248026 3.764158 1.076133 1.800618 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 0.263407 1.418654 0.000000 2 1 0 1.257888 1.829200 0.000000 3 6 0 -0.263407 0.975349 1.206930 4 1 0 0.191779 1.306751 2.124013 5 1 0 -1.321084 0.805403 1.286087 6 6 0 -0.263407 0.975349 -1.206930 7 1 0 -1.321084 0.805403 -1.286087 8 1 0 0.191779 1.306751 -2.124013 9 6 0 -0.263407 -1.418654 0.000000 10 1 0 -1.257888 -1.829200 0.000000 11 6 0 0.263407 -0.975349 1.206930 12 1 0 -0.191779 -1.306751 2.124013 13 1 0 1.321084 -0.805403 1.286087 14 6 0 0.263407 -0.975349 -1.206930 15 1 0 1.321084 -0.805403 -1.286087 16 1 0 -0.191779 -1.306751 -2.124013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900994 4.0244697 2.4649571 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 231.6280237921 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= 7.36D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000465 Ang= -0.05 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) 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) = -231.619275249 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000684895 0.001083304 0.000000000 2 1 -0.000236679 0.000068571 0.000000000 3 6 0.000107314 0.000367697 0.000418214 4 1 -0.000199881 0.000159071 0.000118425 5 1 0.000537768 -0.000128843 -0.000493222 6 6 0.000107314 0.000367697 -0.000418214 7 1 0.000537768 -0.000128843 0.000493222 8 1 -0.000199881 0.000159071 -0.000118425 9 6 0.000684895 -0.001083304 0.000000000 10 1 0.000236679 -0.000068571 0.000000000 11 6 -0.000107314 -0.000367697 0.000418214 12 1 0.000199881 -0.000159071 0.000118425 13 1 -0.000537768 0.000128843 -0.000493222 14 6 -0.000107314 -0.000367697 -0.000418214 15 1 -0.000537768 0.000128843 0.000493222 16 1 0.000199881 -0.000159071 -0.000118425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083304 RMS 0.000387474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840222 RMS 0.000202714 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10168 0.00405 0.01637 0.01843 0.01850 Eigenvalues --- 0.02146 0.02492 0.02495 0.02541 0.02551 Eigenvalues --- 0.02552 0.03484 0.03663 0.04256 0.04976 Eigenvalues --- 0.05498 0.05662 0.06450 0.06613 0.06824 Eigenvalues --- 0.06925 0.07372 0.07536 0.09079 0.09609 Eigenvalues --- 0.10661 0.11021 0.12397 0.38830 0.38872 Eigenvalues --- 0.39421 0.39432 0.39687 0.39748 0.39901 Eigenvalues --- 0.40019 0.40161 0.40195 0.55169 0.66028 Eigenvalues --- 0.67793 0.75109 Eigenvectors required to have negative eigenvalues: R7 R10 D14 D63 D53 1 -0.50952 0.50952 0.14555 0.14555 0.14555 D4 D50 D1 D60 D11 1 0.14555 0.14166 0.14166 0.14166 0.14166 RFO step: Lambda0=0.000000000D+00 Lambda=-1.37636845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00786829 RMS(Int)= 0.00009891 Iteration 2 RMS(Cart)= 0.00008129 RMS(Int)= 0.00004421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004421 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 -0.00007 0.00000 -0.00009 -0.00009 2.03305 R2 2.62579 -0.00006 0.00000 -0.00014 -0.00015 2.62564 R3 2.62579 -0.00006 0.00000 -0.00014 -0.00015 2.62564 R4 5.45337 -0.00084 0.00000 -0.02294 -0.02290 5.43047 R5 2.03360 -0.00001 0.00000 -0.00008 -0.00008 2.03351 R6 2.02987 -0.00005 0.00000 0.00059 0.00059 2.03047 R7 3.81835 0.00014 0.00000 -0.02015 -0.02016 3.79819 R8 2.02987 -0.00005 0.00000 0.00059 0.00059 2.03047 R9 2.03360 -0.00001 0.00000 -0.00008 -0.00008 2.03351 R10 3.81835 0.00014 0.00000 -0.02015 -0.02016 3.79819 R11 2.03314 -0.00007 0.00000 -0.00009 -0.00009 2.03305 R12 2.62579 -0.00006 0.00000 -0.00014 -0.00015 2.62564 R13 2.62579 -0.00006 0.00000 -0.00014 -0.00015 2.62564 R14 2.03360 -0.00001 0.00000 -0.00008 -0.00008 2.03351 R15 2.02987 -0.00005 0.00000 0.00059 0.00059 2.03047 R16 2.02987 -0.00005 0.00000 0.00059 0.00059 2.03047 R17 2.03360 -0.00001 0.00000 -0.00008 -0.00008 2.03351 A1 2.06257 -0.00011 0.00000 -0.00426 -0.00426 2.05831 A2 2.06257 -0.00011 0.00000 -0.00426 -0.00426 2.05831 A3 2.14589 -0.00026 0.00000 -0.00825 -0.00825 2.13765 A4 2.10475 0.00023 0.00000 0.00535 0.00531 2.11006 A5 1.17787 0.00018 0.00000 0.00127 0.00125 1.17913 A6 1.17787 0.00018 0.00000 0.00127 0.00125 1.17913 A7 2.07328 0.00020 0.00000 -0.00087 -0.00090 2.07238 A8 2.08037 -0.00034 0.00000 -0.01019 -0.01034 2.07003 A9 1.78150 -0.00019 0.00000 0.00032 0.00033 1.78183 A10 1.98495 0.00006 0.00000 -0.00185 -0.00197 1.98298 A11 1.75893 -0.00015 0.00000 -0.00252 -0.00251 1.75642 A12 1.67497 0.00048 0.00000 0.02580 0.02588 1.70084 A13 2.08037 -0.00034 0.00000 -0.01019 -0.01034 2.07003 A14 2.07328 0.00020 0.00000 -0.00087 -0.00090 2.07238 A15 1.78150 -0.00019 0.00000 0.00032 0.00033 1.78183 A16 1.98495 0.00006 0.00000 -0.00185 -0.00197 1.98298 A17 1.67497 0.00048 0.00000 0.02580 0.02588 1.70084 A18 1.75893 -0.00015 0.00000 -0.00252 -0.00251 1.75642 A19 2.14589 -0.00026 0.00000 -0.00825 -0.00825 2.13765 A20 1.17787 0.00018 0.00000 0.00127 0.00125 1.17913 A21 1.17787 0.00018 0.00000 0.00127 0.00125 1.17913 A22 2.06257 -0.00011 0.00000 -0.00426 -0.00426 2.05831 A23 2.06257 -0.00011 0.00000 -0.00426 -0.00426 2.05831 A24 2.10475 0.00023 0.00000 0.00535 0.00531 2.11006 A25 1.78150 -0.00019 0.00000 0.00032 0.00033 1.78183 A26 1.75893 -0.00015 0.00000 -0.00252 -0.00251 1.75642 A27 1.67497 0.00048 0.00000 0.02580 0.02588 1.70084 A28 2.07328 0.00020 0.00000 -0.00087 -0.00090 2.07238 A29 2.08037 -0.00034 0.00000 -0.01019 -0.01034 2.07003 A30 1.98495 0.00006 0.00000 -0.00185 -0.00197 1.98298 A31 1.78150 -0.00019 0.00000 0.00032 0.00033 1.78183 A32 1.67497 0.00048 0.00000 0.02580 0.02588 1.70084 A33 1.75893 -0.00015 0.00000 -0.00252 -0.00251 1.75642 A34 2.08037 -0.00034 0.00000 -0.01019 -0.01034 2.07003 A35 2.07328 0.00020 0.00000 -0.00087 -0.00090 2.07238 A36 1.98495 0.00006 0.00000 -0.00185 -0.00197 1.98298 D1 0.30919 -0.00001 0.00000 0.00458 0.00456 0.31375 D2 2.86464 -0.00012 0.00000 -0.01972 -0.01968 2.84496 D3 -1.60402 0.00021 0.00000 0.00780 0.00778 -1.59624 D4 3.09969 0.00003 0.00000 -0.00637 -0.00638 3.09331 D5 -0.62805 -0.00008 0.00000 -0.03067 -0.03062 -0.65867 D6 1.18648 0.00026 0.00000 -0.00315 -0.00317 1.18331 D7 2.34219 -0.00021 0.00000 -0.00359 -0.00359 2.33860 D8 -1.38555 -0.00032 0.00000 -0.02789 -0.02783 -1.41339 D9 0.42897 0.00001 0.00000 -0.00037 -0.00037 0.42860 D10 -2.86464 0.00012 0.00000 0.01972 0.01968 -2.84496 D11 -0.30919 0.00001 0.00000 -0.00458 -0.00456 -0.31375 D12 1.60402 -0.00021 0.00000 -0.00780 -0.00778 1.59624 D13 0.62805 0.00008 0.00000 0.03067 0.03062 0.65867 D14 -3.09969 -0.00003 0.00000 0.00637 0.00638 -3.09331 D15 -1.18648 -0.00026 0.00000 0.00315 0.00317 -1.18331 D16 1.38555 0.00032 0.00000 0.02789 0.02783 1.41339 D17 -2.34219 0.00021 0.00000 0.00359 0.00359 -2.33860 D18 -0.42897 -0.00001 0.00000 0.00037 0.00037 -0.42860 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.22338 -0.00002 0.00000 0.00276 0.00275 1.22613 D21 -1.22338 0.00002 0.00000 -0.00276 -0.00275 -1.22613 D22 1.22338 -0.00002 0.00000 0.00276 0.00275 1.22613 D23 -0.69483 -0.00004 0.00000 0.00553 0.00551 -0.68933 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.22338 0.00002 0.00000 -0.00276 -0.00275 -1.22613 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.69483 0.00004 0.00000 -0.00553 -0.00551 0.68933 D28 -0.95456 0.00010 0.00000 0.00617 0.00614 -0.94842 D29 -3.09825 0.00001 0.00000 0.00794 0.00794 -3.09030 D30 1.16768 -0.00015 0.00000 0.00365 0.00366 1.17134 D31 -3.09825 0.00001 0.00000 0.00794 0.00794 -3.09030 D32 1.04125 -0.00008 0.00000 0.00972 0.00975 1.05100 D33 -0.97601 -0.00024 0.00000 0.00543 0.00546 -0.97055 D34 1.16768 -0.00015 0.00000 0.00365 0.00366 1.17134 D35 -0.97601 -0.00024 0.00000 0.00543 0.00546 -0.97055 D36 -2.99327 -0.00040 0.00000 0.00113 0.00117 -2.99210 D37 0.95456 -0.00010 0.00000 -0.00617 -0.00614 0.94842 D38 -1.16768 0.00015 0.00000 -0.00365 -0.00366 -1.17134 D39 3.09825 -0.00001 0.00000 -0.00794 -0.00794 3.09030 D40 -1.16768 0.00015 0.00000 -0.00365 -0.00366 -1.17134 D41 2.99327 0.00040 0.00000 -0.00113 -0.00117 2.99210 D42 0.97601 0.00024 0.00000 -0.00543 -0.00546 0.97055 D43 3.09825 -0.00001 0.00000 -0.00794 -0.00794 3.09030 D44 0.97601 0.00024 0.00000 -0.00543 -0.00546 0.97055 D45 -1.04125 0.00008 0.00000 -0.00972 -0.00975 -1.05100 D46 0.42897 0.00001 0.00000 -0.00037 -0.00037 0.42860 D47 2.34219 -0.00021 0.00000 -0.00359 -0.00359 2.33860 D48 -1.38555 -0.00032 0.00000 -0.02789 -0.02783 -1.41339 D49 -1.60402 0.00021 0.00000 0.00780 0.00778 -1.59624 D50 0.30919 -0.00001 0.00000 0.00458 0.00456 0.31375 D51 2.86464 -0.00012 0.00000 -0.01972 -0.01968 2.84496 D52 1.18648 0.00026 0.00000 -0.00315 -0.00317 1.18331 D53 3.09969 0.00003 0.00000 -0.00637 -0.00638 3.09331 D54 -0.62805 -0.00008 0.00000 -0.03067 -0.03062 -0.65867 D55 -0.42897 -0.00001 0.00000 0.00037 0.00037 -0.42860 D56 1.38555 0.00032 0.00000 0.02789 0.02783 1.41339 D57 -2.34219 0.00021 0.00000 0.00359 0.00359 -2.33860 D58 1.60402 -0.00021 0.00000 -0.00780 -0.00778 1.59624 D59 -2.86464 0.00012 0.00000 0.01972 0.01968 -2.84496 D60 -0.30919 0.00001 0.00000 -0.00458 -0.00456 -0.31375 D61 -1.18648 -0.00026 0.00000 0.00315 0.00317 -1.18331 D62 0.62805 0.00008 0.00000 0.03067 0.03062 0.65867 D63 -3.09969 -0.00003 0.00000 0.00637 0.00638 -3.09331 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.032149 0.001800 NO RMS Displacement 0.007860 0.001200 NO Predicted change in Energy=-7.004215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226537 -0.748412 0.000000 2 1 0 1.246953 -1.824064 0.000000 3 6 0 0.999793 -0.101747 1.208686 4 1 0 1.143656 -0.649668 2.123592 5 1 0 1.245979 0.941115 1.288249 6 6 0 0.999793 -0.101747 -1.208686 7 1 0 1.245979 0.941115 -1.288249 8 1 0 1.143656 -0.649668 -2.123592 9 6 0 -1.226537 0.748412 0.000000 10 1 0 -1.246953 1.824064 0.000000 11 6 0 -0.999793 0.101747 1.208686 12 1 0 -1.143656 0.649668 2.123592 13 1 0 -1.245979 -0.941115 1.288249 14 6 0 -0.999793 0.101747 -1.208686 15 1 0 -1.245979 -0.941115 -1.288249 16 1 0 -1.143656 0.649668 -2.123592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389428 2.118582 0.000000 4 H 2.127502 2.428893 1.076090 0.000000 5 H 2.124727 3.050541 1.074476 1.799683 0.000000 6 C 1.389428 2.118582 2.417371 3.380087 2.717140 7 H 2.124727 3.050541 2.717140 3.765863 2.576498 8 H 2.127502 2.428893 3.380087 4.247185 3.765863 9 C 2.873683 3.568724 2.672122 3.475930 2.794648 10 H 3.568724 4.419097 3.196488 4.042773 2.941751 11 C 2.672122 3.196488 2.009913 2.448684 2.398825 12 H 3.475930 4.042773 2.448684 2.630603 2.548156 13 H 2.794648 2.941751 2.398825 2.548156 3.122923 14 C 2.672122 3.196488 3.143793 4.032750 3.461606 15 H 2.794648 2.941751 3.461606 4.175639 4.048578 16 H 3.475930 4.042773 4.032750 4.995863 4.175639 6 7 8 9 10 6 C 0.000000 7 H 1.074476 0.000000 8 H 1.076090 1.799683 0.000000 9 C 2.672122 2.794648 3.475930 0.000000 10 H 3.196488 2.941751 4.042773 1.075846 0.000000 11 C 3.143793 3.461606 4.032750 1.389428 2.118582 12 H 4.032750 4.175639 4.995863 2.127502 2.428893 13 H 3.461606 4.048578 4.175639 2.124727 3.050541 14 C 2.009913 2.398825 2.448684 1.389428 2.118582 15 H 2.398825 3.122923 2.548156 2.124727 3.050541 16 H 2.448684 2.548156 2.630603 2.127502 2.428893 11 12 13 14 15 11 C 0.000000 12 H 1.076090 0.000000 13 H 1.074476 1.799683 0.000000 14 C 2.417371 3.380087 2.717140 0.000000 15 H 2.717140 3.765863 2.576498 1.074476 0.000000 16 H 3.380087 4.247185 3.765863 1.076090 1.799683 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 0.261614 1.412824 0.000000 2 1 0 1.259209 1.815626 0.000000 3 6 0 -0.261614 0.970307 1.208686 4 1 0 0.198934 1.300171 2.123592 5 1 0 -1.323684 0.828265 1.288249 6 6 0 -0.261614 0.970307 -1.208686 7 1 0 -1.323684 0.828265 -1.288249 8 1 0 0.198934 1.300171 -2.123592 9 6 0 -0.261614 -1.412824 0.000000 10 1 0 -1.259209 -1.815626 0.000000 11 6 0 0.261614 -0.970307 1.208686 12 1 0 -0.198934 -1.300171 2.123592 13 1 0 1.323684 -0.828265 1.288249 14 6 0 0.261614 -0.970307 -1.208686 15 1 0 1.323684 -0.828265 -1.288249 16 1 0 -0.198934 -1.300171 -2.123592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5820710 4.0537616 2.4729511 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 231.8534742030 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= 7.39D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001268 Ang= 0.15 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) 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) = -231.619148011 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 -0.000512698 -0.003055471 0.000000000 2 1 -0.000491667 -0.000262460 0.000000000 3 6 0.001606455 0.000177540 -0.000196542 4 1 0.000078965 -0.000020126 0.000074129 5 1 -0.001698214 0.000570058 0.000145533 6 6 0.001606455 0.000177540 0.000196542 7 1 -0.001698214 0.000570058 -0.000145533 8 1 0.000078965 -0.000020126 -0.000074129 9 6 0.000512698 0.003055471 0.000000000 10 1 0.000491667 0.000262460 0.000000000 11 6 -0.001606455 -0.000177540 -0.000196542 12 1 -0.000078965 0.000020126 0.000074129 13 1 0.001698214 -0.000570058 0.000145533 14 6 -0.001606455 -0.000177540 0.000196542 15 1 0.001698214 -0.000570058 -0.000145533 16 1 -0.000078965 0.000020126 -0.000074129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055471 RMS 0.000950778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921351 RMS 0.000387098 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10163 0.00581 0.01636 0.01846 0.01866 Eigenvalues --- 0.02145 0.02492 0.02518 0.02541 0.02543 Eigenvalues --- 0.02544 0.03481 0.03660 0.04292 0.05490 Eigenvalues --- 0.05657 0.05854 0.06449 0.06611 0.06819 Eigenvalues --- 0.06942 0.07365 0.07527 0.09615 0.09694 Eigenvalues --- 0.10645 0.10652 0.12388 0.38835 0.38871 Eigenvalues --- 0.39421 0.39432 0.39687 0.39763 0.39901 Eigenvalues --- 0.40019 0.40161 0.40199 0.55183 0.66039 Eigenvalues --- 0.67799 0.75108 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 0.50995 -0.50995 0.14531 0.14531 0.14531 D4 D50 D1 D60 D11 1 0.14531 0.14131 0.14131 0.14131 0.14131 RFO step: Lambda0=0.000000000D+00 Lambda=-3.47965157D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00791837 RMS(Int)= 0.00010454 Iteration 2 RMS(Cart)= 0.00008911 RMS(Int)= 0.00006278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006278 ClnCor: largest displacement from symmetrization is 6.51D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00025 0.00000 -0.00013 -0.00013 2.03293 R2 2.62564 0.00039 0.00000 -0.00215 -0.00214 2.62349 R3 2.62564 0.00039 0.00000 -0.00215 -0.00214 2.62349 R4 5.43047 0.00080 0.00000 0.01994 0.01991 5.45039 R5 2.03351 0.00008 0.00000 -0.00066 -0.00066 2.03285 R6 2.03047 0.00017 0.00000 -0.00076 -0.00076 2.02971 R7 3.79819 -0.00055 0.00000 0.04485 0.04485 3.84304 R8 2.03047 0.00017 0.00000 -0.00076 -0.00076 2.02971 R9 2.03351 0.00008 0.00000 -0.00066 -0.00066 2.03285 R10 3.79819 -0.00055 0.00000 0.04485 0.04485 3.84304 R11 2.03305 0.00025 0.00000 -0.00013 -0.00013 2.03293 R12 2.62564 0.00039 0.00000 -0.00215 -0.00214 2.62349 R13 2.62564 0.00039 0.00000 -0.00215 -0.00214 2.62349 R14 2.03351 0.00008 0.00000 -0.00066 -0.00066 2.03285 R15 2.03047 0.00017 0.00000 -0.00076 -0.00076 2.02971 R16 2.03047 0.00017 0.00000 -0.00076 -0.00076 2.02971 R17 2.03351 0.00008 0.00000 -0.00066 -0.00066 2.03285 A1 2.05831 0.00025 0.00000 0.00427 0.00428 2.06259 A2 2.05831 0.00025 0.00000 0.00427 0.00428 2.06259 A3 2.13765 0.00032 0.00000 0.00219 0.00217 2.13981 A4 2.11006 -0.00052 0.00000 -0.00362 -0.00375 2.10631 A5 1.17913 -0.00028 0.00000 0.00293 0.00292 1.18205 A6 1.17913 -0.00028 0.00000 0.00293 0.00292 1.18205 A7 2.07238 -0.00021 0.00000 0.00678 0.00673 2.07911 A8 2.07003 0.00064 0.00000 0.00453 0.00430 2.07432 A9 1.78183 0.00012 0.00000 -0.00635 -0.00637 1.77547 A10 1.98298 0.00001 0.00000 0.00530 0.00513 1.98811 A11 1.75642 -0.00002 0.00000 -0.00227 -0.00222 1.75419 A12 1.70084 -0.00087 0.00000 -0.02026 -0.02024 1.68060 A13 2.07003 0.00064 0.00000 0.00453 0.00430 2.07432 A14 2.07238 -0.00021 0.00000 0.00678 0.00673 2.07911 A15 1.78183 0.00012 0.00000 -0.00635 -0.00637 1.77547 A16 1.98298 0.00001 0.00000 0.00530 0.00513 1.98811 A17 1.70084 -0.00087 0.00000 -0.02026 -0.02024 1.68060 A18 1.75642 -0.00002 0.00000 -0.00227 -0.00222 1.75419 A19 2.13765 0.00032 0.00000 0.00219 0.00217 2.13981 A20 1.17913 -0.00028 0.00000 0.00293 0.00292 1.18205 A21 1.17913 -0.00028 0.00000 0.00293 0.00292 1.18205 A22 2.05831 0.00025 0.00000 0.00427 0.00428 2.06259 A23 2.05831 0.00025 0.00000 0.00427 0.00428 2.06259 A24 2.11006 -0.00052 0.00000 -0.00362 -0.00375 2.10631 A25 1.78183 0.00012 0.00000 -0.00635 -0.00637 1.77547 A26 1.75642 -0.00002 0.00000 -0.00227 -0.00222 1.75419 A27 1.70084 -0.00087 0.00000 -0.02026 -0.02024 1.68060 A28 2.07238 -0.00021 0.00000 0.00678 0.00673 2.07911 A29 2.07003 0.00064 0.00000 0.00453 0.00430 2.07432 A30 1.98298 0.00001 0.00000 0.00530 0.00513 1.98811 A31 1.78183 0.00012 0.00000 -0.00635 -0.00637 1.77547 A32 1.70084 -0.00087 0.00000 -0.02026 -0.02024 1.68060 A33 1.75642 -0.00002 0.00000 -0.00227 -0.00222 1.75419 A34 2.07003 0.00064 0.00000 0.00453 0.00430 2.07432 A35 2.07238 -0.00021 0.00000 0.00678 0.00673 2.07911 A36 1.98298 0.00001 0.00000 0.00530 0.00513 1.98811 D1 0.31375 -0.00005 0.00000 -0.00581 -0.00584 0.30791 D2 2.84496 0.00071 0.00000 0.02483 0.02487 2.86983 D3 -1.59624 -0.00002 0.00000 -0.00173 -0.00175 -1.59799 D4 3.09331 -0.00003 0.00000 0.01029 0.01025 3.10356 D5 -0.65867 0.00073 0.00000 0.04094 0.04097 -0.61770 D6 1.18331 0.00001 0.00000 0.01437 0.01435 1.19766 D7 2.33860 0.00016 0.00000 -0.00302 -0.00305 2.33555 D8 -1.41339 0.00092 0.00000 0.02763 0.02767 -1.38572 D9 0.42860 0.00020 0.00000 0.00106 0.00105 0.42965 D10 -2.84496 -0.00071 0.00000 -0.02483 -0.02487 -2.86983 D11 -0.31375 0.00005 0.00000 0.00581 0.00584 -0.30791 D12 1.59624 0.00002 0.00000 0.00173 0.00175 1.59799 D13 0.65867 -0.00073 0.00000 -0.04094 -0.04097 0.61770 D14 -3.09331 0.00003 0.00000 -0.01029 -0.01025 -3.10356 D15 -1.18331 -0.00001 0.00000 -0.01437 -0.01435 -1.19766 D16 1.41339 -0.00092 0.00000 -0.02763 -0.02767 1.38572 D17 -2.33860 -0.00016 0.00000 0.00302 0.00305 -2.33555 D18 -0.42860 -0.00020 0.00000 -0.00106 -0.00105 -0.42965 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.22613 -0.00009 0.00000 -0.00623 -0.00625 1.21988 D21 -1.22613 0.00009 0.00000 0.00623 0.00625 -1.21988 D22 1.22613 -0.00009 0.00000 -0.00623 -0.00625 1.21988 D23 -0.68933 -0.00018 0.00000 -0.01245 -0.01251 -0.70184 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.22613 0.00009 0.00000 0.00623 0.00625 -1.21988 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.68933 0.00018 0.00000 0.01245 0.01251 0.70184 D28 -0.94842 -0.00047 0.00000 -0.00929 -0.00933 -0.95775 D29 -3.09030 -0.00028 0.00000 -0.01351 -0.01351 -3.10381 D30 1.17134 -0.00005 0.00000 -0.01300 -0.01298 1.15835 D31 -3.09030 -0.00028 0.00000 -0.01351 -0.01351 -3.10381 D32 1.05100 -0.00009 0.00000 -0.01772 -0.01769 1.03330 D33 -0.97055 0.00014 0.00000 -0.01721 -0.01717 -0.98772 D34 1.17134 -0.00005 0.00000 -0.01300 -0.01298 1.15835 D35 -0.97055 0.00014 0.00000 -0.01721 -0.01717 -0.98772 D36 -2.99210 0.00038 0.00000 -0.01670 -0.01664 -3.00874 D37 0.94842 0.00047 0.00000 0.00929 0.00933 0.95775 D38 -1.17134 0.00005 0.00000 0.01300 0.01298 -1.15835 D39 3.09030 0.00028 0.00000 0.01351 0.01351 3.10381 D40 -1.17134 0.00005 0.00000 0.01300 0.01298 -1.15835 D41 2.99210 -0.00038 0.00000 0.01670 0.01664 3.00874 D42 0.97055 -0.00014 0.00000 0.01721 0.01717 0.98772 D43 3.09030 0.00028 0.00000 0.01351 0.01351 3.10381 D44 0.97055 -0.00014 0.00000 0.01721 0.01717 0.98772 D45 -1.05100 0.00009 0.00000 0.01772 0.01769 -1.03330 D46 0.42860 0.00020 0.00000 0.00106 0.00105 0.42965 D47 2.33860 0.00016 0.00000 -0.00302 -0.00305 2.33555 D48 -1.41339 0.00092 0.00000 0.02763 0.02767 -1.38572 D49 -1.59624 -0.00002 0.00000 -0.00173 -0.00175 -1.59799 D50 0.31375 -0.00005 0.00000 -0.00581 -0.00584 0.30791 D51 2.84496 0.00071 0.00000 0.02483 0.02487 2.86983 D52 1.18331 0.00001 0.00000 0.01437 0.01435 1.19766 D53 3.09331 -0.00003 0.00000 0.01029 0.01025 3.10356 D54 -0.65867 0.00073 0.00000 0.04094 0.04097 -0.61770 D55 -0.42860 -0.00020 0.00000 -0.00106 -0.00105 -0.42965 D56 1.41339 -0.00092 0.00000 -0.02763 -0.02767 1.38572 D57 -2.33860 -0.00016 0.00000 0.00302 0.00305 -2.33555 D58 1.59624 0.00002 0.00000 0.00173 0.00175 1.59799 D59 -2.84496 -0.00071 0.00000 -0.02483 -0.02487 -2.86983 D60 -0.31375 0.00005 0.00000 0.00581 0.00584 -0.30791 D61 -1.18331 -0.00001 0.00000 -0.01437 -0.01435 -1.19766 D62 0.65867 -0.00073 0.00000 -0.04094 -0.04097 0.61770 D63 -3.09331 0.00003 0.00000 -0.01029 -0.01025 -3.10356 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.021787 0.001800 NO RMS Displacement 0.007937 0.001200 NO Predicted change in Energy=-1.784419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226891 -0.757905 0.000000 2 1 0 1.243731 -1.833553 0.000000 3 6 0 1.011322 -0.105636 1.206413 4 1 0 1.152166 -0.645662 2.126058 5 1 0 1.239056 0.941623 1.277279 6 6 0 1.011322 -0.105636 -1.206413 7 1 0 1.239056 0.941623 -1.277279 8 1 0 1.152166 -0.645662 -2.126058 9 6 0 -1.226891 0.757905 0.000000 10 1 0 -1.243731 1.833553 0.000000 11 6 0 -1.011322 0.105636 1.206413 12 1 0 -1.152166 0.645662 2.126058 13 1 0 -1.239056 -0.941623 1.277279 14 6 0 -1.011322 0.105636 -1.206413 15 1 0 -1.239056 -0.941623 -1.277279 16 1 0 -1.152166 0.645662 -2.126058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.388293 2.120176 0.000000 4 H 2.130330 2.437128 1.075738 0.000000 5 H 2.126026 3.055006 1.074074 1.802068 0.000000 6 C 1.388293 2.120176 2.412826 3.378880 2.705058 7 H 2.126026 3.055006 2.705058 3.756292 2.554558 8 H 2.130330 2.437128 3.378880 4.252116 3.756292 9 C 2.884221 3.580451 2.685281 3.485691 2.783180 10 H 3.580451 4.431155 3.209540 4.050549 2.931077 11 C 2.685281 3.209540 2.033648 2.467970 2.401686 12 H 3.485691 4.050549 2.467970 2.641489 2.554596 13 H 2.783180 2.931077 2.401686 2.554596 3.112499 14 C 2.685281 3.209540 3.155543 4.043574 3.454244 15 H 2.783180 2.931077 3.454244 4.169921 4.026589 16 H 3.485691 4.050549 4.043574 5.005792 4.169921 6 7 8 9 10 6 C 0.000000 7 H 1.074074 0.000000 8 H 1.075738 1.802068 0.000000 9 C 2.685281 2.783180 3.485691 0.000000 10 H 3.209540 2.931077 4.050549 1.075779 0.000000 11 C 3.155543 3.454244 4.043574 1.388293 2.120176 12 H 4.043574 4.169921 5.005792 2.130330 2.437128 13 H 3.454244 4.026589 4.169921 2.126026 3.055006 14 C 2.033648 2.401686 2.467970 1.388293 2.120176 15 H 2.401686 3.112499 2.554596 2.126026 3.055006 16 H 2.467970 2.554596 2.641489 2.130330 2.437128 11 12 13 14 15 11 C 0.000000 12 H 1.075738 0.000000 13 H 1.074074 1.802068 0.000000 14 C 2.412826 3.378880 2.705058 0.000000 15 H 2.705058 3.756292 2.554558 1.074074 0.000000 16 H 3.378880 4.252116 3.756292 1.075738 1.802068 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 0.265476 1.417465 0.000000 2 1 0 1.262961 1.820360 0.000000 3 6 0 -0.265476 0.981557 1.206413 4 1 0 0.187655 1.307345 2.126058 5 1 0 -1.324510 0.817059 1.277279 6 6 0 -0.265476 0.981557 -1.206413 7 1 0 -1.324510 0.817059 -1.277279 8 1 0 0.187655 1.307345 -2.126058 9 6 0 -0.265476 -1.417465 0.000000 10 1 0 -1.262961 -1.820360 0.000000 11 6 0 0.265476 -0.981557 1.206413 12 1 0 -0.187655 -1.307345 2.126058 13 1 0 1.324510 -0.817059 1.277279 14 6 0 0.265476 -0.981557 -1.206413 15 1 0 1.324510 -0.817059 -1.277279 16 1 0 -0.187655 -1.307345 -2.126058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896960 4.0036044 2.4600025 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 231.4510324272 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= 7.35D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000614 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (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) 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) = -231.619291031 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000014527 -0.000717801 0.000000000 2 1 -0.000220101 -0.000103320 0.000000000 3 6 -0.000862518 0.000512469 -0.000049873 4 1 -0.000017319 -0.000078744 0.000033708 5 1 -0.000225491 0.000131782 0.000140896 6 6 -0.000862518 0.000512469 0.000049873 7 1 -0.000225491 0.000131782 -0.000140896 8 1 -0.000017319 -0.000078744 -0.000033708 9 6 -0.000014527 0.000717801 0.000000000 10 1 0.000220101 0.000103320 0.000000000 11 6 0.000862518 -0.000512469 -0.000049873 12 1 0.000017319 0.000078744 0.000033708 13 1 0.000225491 -0.000131782 0.000140896 14 6 0.000862518 -0.000512469 0.000049873 15 1 0.000225491 -0.000131782 -0.000140896 16 1 0.000017319 0.000078744 -0.000033708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862518 RMS 0.000340592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989633 RMS 0.000170349 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10186 0.01201 0.01637 0.01852 0.01854 Eigenvalues --- 0.02147 0.02497 0.02548 0.02554 0.02556 Eigenvalues --- 0.02594 0.03488 0.03672 0.04258 0.05188 Eigenvalues --- 0.05510 0.05670 0.06455 0.06618 0.06831 Eigenvalues --- 0.06953 0.07399 0.07550 0.08362 0.09623 Eigenvalues --- 0.10190 0.10721 0.12417 0.38837 0.38872 Eigenvalues --- 0.39421 0.39433 0.39688 0.39776 0.39901 Eigenvalues --- 0.40019 0.40161 0.40198 0.55256 0.66031 Eigenvalues --- 0.67799 0.75107 Eigenvectors required to have negative eigenvalues: R7 R10 D14 D63 D53 1 -0.50891 0.50891 0.14605 0.14605 0.14605 D4 D50 D1 D60 D11 1 0.14605 0.14210 0.14210 0.14210 0.14210 RFO step: Lambda0=0.000000000D+00 Lambda=-5.10309495D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00345372 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 ClnCor: largest displacement from symmetrization is 5.27D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00010 0.00000 0.00007 0.00007 2.03299 R2 2.62349 0.00029 0.00000 0.00123 0.00123 2.62472 R3 2.62349 0.00029 0.00000 0.00123 0.00123 2.62472 R4 5.45039 -0.00033 0.00000 -0.00817 -0.00817 5.44222 R5 2.03285 0.00007 0.00000 0.00042 0.00042 2.03327 R6 2.02971 0.00009 0.00000 0.00021 0.00021 2.02992 R7 3.84304 -0.00099 0.00000 -0.02032 -0.02033 3.82271 R8 2.02971 0.00009 0.00000 0.00021 0.00021 2.02992 R9 2.03285 0.00007 0.00000 0.00042 0.00042 2.03327 R10 3.84304 -0.00099 0.00000 -0.02032 -0.02033 3.82271 R11 2.03293 0.00010 0.00000 0.00007 0.00007 2.03299 R12 2.62349 0.00029 0.00000 0.00123 0.00123 2.62472 R13 2.62349 0.00029 0.00000 0.00123 0.00123 2.62472 R14 2.03285 0.00007 0.00000 0.00042 0.00042 2.03327 R15 2.02971 0.00009 0.00000 0.00021 0.00021 2.02992 R16 2.02971 0.00009 0.00000 0.00021 0.00021 2.02992 R17 2.03285 0.00007 0.00000 0.00042 0.00042 2.03327 A1 2.06259 0.00007 0.00000 -0.00024 -0.00025 2.06234 A2 2.06259 0.00007 0.00000 -0.00024 -0.00025 2.06234 A3 2.13981 0.00009 0.00000 -0.00082 -0.00082 2.13900 A4 2.10631 -0.00018 0.00000 -0.00145 -0.00146 2.10486 A5 1.18205 -0.00012 0.00000 -0.00213 -0.00213 1.17992 A6 1.18205 -0.00012 0.00000 -0.00213 -0.00213 1.17992 A7 2.07911 -0.00008 0.00000 -0.00297 -0.00297 2.07614 A8 2.07432 0.00016 0.00000 0.00218 0.00217 2.07650 A9 1.77547 0.00004 0.00000 0.00210 0.00211 1.77757 A10 1.98811 -0.00002 0.00000 -0.00126 -0.00126 1.98685 A11 1.75419 -0.00007 0.00000 0.00000 0.00001 1.75420 A12 1.68060 -0.00009 0.00000 0.00165 0.00164 1.68225 A13 2.07432 0.00016 0.00000 0.00218 0.00217 2.07650 A14 2.07911 -0.00008 0.00000 -0.00297 -0.00297 2.07614 A15 1.77547 0.00004 0.00000 0.00210 0.00211 1.77757 A16 1.98811 -0.00002 0.00000 -0.00126 -0.00126 1.98685 A17 1.68060 -0.00009 0.00000 0.00165 0.00164 1.68225 A18 1.75419 -0.00007 0.00000 0.00000 0.00001 1.75420 A19 2.13981 0.00009 0.00000 -0.00082 -0.00082 2.13900 A20 1.18205 -0.00012 0.00000 -0.00213 -0.00213 1.17992 A21 1.18205 -0.00012 0.00000 -0.00213 -0.00213 1.17992 A22 2.06259 0.00007 0.00000 -0.00024 -0.00025 2.06234 A23 2.06259 0.00007 0.00000 -0.00024 -0.00025 2.06234 A24 2.10631 -0.00018 0.00000 -0.00145 -0.00146 2.10486 A25 1.77547 0.00004 0.00000 0.00210 0.00211 1.77757 A26 1.75419 -0.00007 0.00000 0.00000 0.00001 1.75420 A27 1.68060 -0.00009 0.00000 0.00165 0.00164 1.68225 A28 2.07911 -0.00008 0.00000 -0.00297 -0.00297 2.07614 A29 2.07432 0.00016 0.00000 0.00218 0.00217 2.07650 A30 1.98811 -0.00002 0.00000 -0.00126 -0.00126 1.98685 A31 1.77547 0.00004 0.00000 0.00210 0.00211 1.77757 A32 1.68060 -0.00009 0.00000 0.00165 0.00164 1.68225 A33 1.75419 -0.00007 0.00000 0.00000 0.00001 1.75420 A34 2.07432 0.00016 0.00000 0.00218 0.00217 2.07650 A35 2.07911 -0.00008 0.00000 -0.00297 -0.00297 2.07614 A36 1.98811 -0.00002 0.00000 -0.00126 -0.00126 1.98685 D1 0.30791 0.00002 0.00000 0.00298 0.00298 0.31089 D2 2.86983 0.00013 0.00000 -0.00123 -0.00123 2.86860 D3 -1.59799 0.00011 0.00000 0.00281 0.00281 -1.59518 D4 3.10356 -0.00008 0.00000 -0.00331 -0.00331 3.10025 D5 -0.61770 0.00003 0.00000 -0.00752 -0.00752 -0.62522 D6 1.19766 0.00001 0.00000 -0.00348 -0.00348 1.19418 D7 2.33555 0.00006 0.00000 0.00124 0.00124 2.33679 D8 -1.38572 0.00018 0.00000 -0.00297 -0.00297 -1.38869 D9 0.42965 0.00015 0.00000 0.00107 0.00107 0.43072 D10 -2.86983 -0.00013 0.00000 0.00123 0.00123 -2.86860 D11 -0.30791 -0.00002 0.00000 -0.00298 -0.00298 -0.31089 D12 1.59799 -0.00011 0.00000 -0.00281 -0.00281 1.59518 D13 0.61770 -0.00003 0.00000 0.00752 0.00752 0.62522 D14 -3.10356 0.00008 0.00000 0.00331 0.00331 -3.10025 D15 -1.19766 -0.00001 0.00000 0.00348 0.00348 -1.19418 D16 1.38572 -0.00018 0.00000 0.00297 0.00297 1.38869 D17 -2.33555 -0.00006 0.00000 -0.00124 -0.00124 -2.33679 D18 -0.42965 -0.00015 0.00000 -0.00107 -0.00107 -0.43072 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.21988 0.00000 0.00000 0.00126 0.00126 1.22114 D21 -1.21988 0.00000 0.00000 -0.00126 -0.00126 -1.22114 D22 1.21988 0.00000 0.00000 0.00126 0.00126 1.22114 D23 -0.70184 -0.00001 0.00000 0.00252 0.00252 -0.69932 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -1.21988 0.00000 0.00000 -0.00126 -0.00126 -1.22114 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.70184 0.00001 0.00000 -0.00252 -0.00252 0.69932 D28 -0.95775 -0.00017 0.00000 0.00009 0.00009 -0.95766 D29 -3.10381 -0.00007 0.00000 0.00256 0.00256 -3.10126 D30 1.15835 -0.00001 0.00000 0.00343 0.00343 1.16179 D31 -3.10381 -0.00007 0.00000 0.00256 0.00256 -3.10126 D32 1.03330 0.00003 0.00000 0.00502 0.00502 1.03832 D33 -0.98772 0.00008 0.00000 0.00590 0.00590 -0.98182 D34 1.15835 -0.00001 0.00000 0.00343 0.00343 1.16179 D35 -0.98772 0.00008 0.00000 0.00590 0.00590 -0.98182 D36 -3.00874 0.00014 0.00000 0.00678 0.00678 -3.00196 D37 0.95775 0.00017 0.00000 -0.00009 -0.00009 0.95766 D38 -1.15835 0.00001 0.00000 -0.00343 -0.00343 -1.16179 D39 3.10381 0.00007 0.00000 -0.00256 -0.00256 3.10126 D40 -1.15835 0.00001 0.00000 -0.00343 -0.00343 -1.16179 D41 3.00874 -0.00014 0.00000 -0.00678 -0.00678 3.00196 D42 0.98772 -0.00008 0.00000 -0.00590 -0.00590 0.98182 D43 3.10381 0.00007 0.00000 -0.00256 -0.00256 3.10126 D44 0.98772 -0.00008 0.00000 -0.00590 -0.00590 0.98182 D45 -1.03330 -0.00003 0.00000 -0.00502 -0.00502 -1.03832 D46 0.42965 0.00015 0.00000 0.00107 0.00107 0.43072 D47 2.33555 0.00006 0.00000 0.00124 0.00124 2.33679 D48 -1.38572 0.00018 0.00000 -0.00297 -0.00297 -1.38869 D49 -1.59799 0.00011 0.00000 0.00281 0.00281 -1.59518 D50 0.30791 0.00002 0.00000 0.00298 0.00298 0.31089 D51 2.86983 0.00013 0.00000 -0.00123 -0.00123 2.86860 D52 1.19766 0.00001 0.00000 -0.00348 -0.00348 1.19418 D53 3.10356 -0.00008 0.00000 -0.00331 -0.00331 3.10025 D54 -0.61770 0.00003 0.00000 -0.00752 -0.00752 -0.62522 D55 -0.42965 -0.00015 0.00000 -0.00107 -0.00107 -0.43072 D56 1.38572 -0.00018 0.00000 0.00297 0.00297 1.38869 D57 -2.33555 -0.00006 0.00000 -0.00124 -0.00124 -2.33679 D58 1.59799 -0.00011 0.00000 -0.00281 -0.00281 1.59518 D59 -2.86983 -0.00013 0.00000 0.00123 0.00123 -2.86860 D60 -0.30791 -0.00002 0.00000 -0.00298 -0.00298 -0.31089 D61 -1.19766 -0.00001 0.00000 0.00348 0.00348 -1.19418 D62 0.61770 -0.00003 0.00000 0.00752 0.00752 0.62522 D63 -3.10356 0.00008 0.00000 0.00331 0.00331 -3.10025 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.009960 0.001800 NO RMS Displacement 0.003454 0.001200 NO Predicted change in Energy=-2.556601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225091 -0.756706 0.000000 2 1 0 1.241107 -1.832401 0.000000 3 6 0 1.006052 -0.104325 1.206478 4 1 0 1.147096 -0.646651 2.124997 5 1 0 1.234726 0.942592 1.280948 6 6 0 1.006052 -0.104325 -1.206478 7 1 0 1.234726 0.942592 -1.280948 8 1 0 1.147096 -0.646651 -2.124997 9 6 0 -1.225091 0.756706 0.000000 10 1 0 -1.241107 1.832401 0.000000 11 6 0 -1.006052 0.104325 1.206478 12 1 0 -1.147096 0.646651 2.124997 13 1 0 -1.234726 -0.942592 1.280948 14 6 0 -1.006052 0.104325 -1.206478 15 1 0 -1.234726 -0.942592 -1.280948 16 1 0 -1.147096 0.646651 -2.124997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 C 1.388945 2.120633 0.000000 4 H 2.129274 2.435252 1.075959 0.000000 5 H 2.128035 3.056379 1.074185 1.801608 0.000000 6 C 1.388945 2.120633 2.412955 3.378274 2.708433 7 H 2.128035 3.056379 2.708433 3.759499 2.561895 8 H 2.129274 2.435252 3.378274 4.249993 3.759499 9 C 2.879897 3.575697 2.678612 3.480272 2.779583 10 H 3.575697 4.426303 3.202533 4.045346 2.926147 11 C 2.678612 3.202533 2.022892 2.458391 2.393600 12 H 3.480272 4.045346 2.458391 2.633619 2.544224 13 H 2.779583 2.926147 2.393600 2.544224 3.106786 14 C 2.678612 3.202533 3.148721 4.037169 3.451241 15 H 2.779583 2.926147 3.451241 4.166667 4.026838 16 H 3.480272 4.045346 4.037169 4.999839 4.166667 6 7 8 9 10 6 C 0.000000 7 H 1.074185 0.000000 8 H 1.075959 1.801608 0.000000 9 C 2.678612 2.779583 3.480272 0.000000 10 H 3.202533 2.926147 4.045346 1.075815 0.000000 11 C 3.148721 3.451241 4.037169 1.388945 2.120633 12 H 4.037169 4.166667 4.999839 2.129274 2.435252 13 H 3.451241 4.026838 4.166667 2.128035 3.056379 14 C 2.022892 2.393600 2.458391 1.388945 2.120633 15 H 2.393600 3.106786 2.544224 2.128035 3.056379 16 H 2.458391 2.544224 2.633619 2.129274 2.435252 11 12 13 14 15 11 C 0.000000 12 H 1.075959 0.000000 13 H 1.074185 1.801608 0.000000 14 C 2.412955 3.378274 2.708433 0.000000 15 H 2.708433 3.759499 2.561895 1.074185 0.000000 16 H 3.378274 4.249993 3.759499 1.075959 1.801608 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 0.264885 1.415376 0.000000 2 1 0 1.262677 1.817605 0.000000 3 6 0 -0.264885 0.976145 1.206478 4 1 0 0.190291 1.302987 2.124997 5 1 0 -1.323925 0.812558 1.280948 6 6 0 -0.264885 0.976145 -1.206478 7 1 0 -1.323925 0.812558 -1.280948 8 1 0 0.190291 1.302987 -2.124997 9 6 0 -0.264885 -1.415376 0.000000 10 1 0 -1.262677 -1.817605 0.000000 11 6 0 0.264885 -0.976145 1.206478 12 1 0 -0.190291 -1.302987 2.124997 13 1 0 1.323925 -0.812558 1.280948 14 6 0 0.264885 -0.976145 -1.206478 15 1 0 1.323925 -0.812558 -1.280948 16 1 0 -0.190291 -1.302987 -2.124997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894998 4.0282542 2.4686886 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 231.6934518980 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= 7.36D-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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000151 Ang= -0.02 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) = -231.619318622 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 0.000052174 -0.000077416 0.000000000 2 1 -0.000121341 -0.000040486 0.000000000 3 6 -0.000234299 0.000017481 0.000176716 4 1 0.000075726 0.000071472 0.000062600 5 1 -0.000016542 0.000019663 -0.000098001 6 6 -0.000234299 0.000017481 -0.000176716 7 1 -0.000016542 0.000019663 0.000098001 8 1 0.000075726 0.000071472 -0.000062600 9 6 -0.000052174 0.000077416 0.000000000 10 1 0.000121341 0.000040486 0.000000000 11 6 0.000234299 -0.000017481 0.000176716 12 1 -0.000075726 -0.000071472 0.000062600 13 1 0.000016542 -0.000019663 -0.000098001 14 6 0.000234299 -0.000017481 -0.000176716 15 1 0.000016542 -0.000019663 0.000098001 16 1 -0.000075726 -0.000071472 -0.000062600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234299 RMS 0.000101651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155963 RMS 0.000044515 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10182 0.01275 0.01637 0.01661 0.01851 Eigenvalues --- 0.02147 0.02280 0.02496 0.02546 0.02553 Eigenvalues --- 0.02554 0.03486 0.03668 0.04488 0.04933 Eigenvalues --- 0.05502 0.05667 0.06454 0.06617 0.06828 Eigenvalues --- 0.06943 0.07390 0.07543 0.07709 0.09621 Eigenvalues --- 0.10368 0.10694 0.12406 0.38831 0.38872 Eigenvalues --- 0.39421 0.39433 0.39687 0.39776 0.39901 Eigenvalues --- 0.40019 0.40161 0.40187 0.55231 0.66038 Eigenvalues --- 0.67798 0.74822 Eigenvectors required to have negative eigenvalues: R7 R10 D14 D63 D53 1 -0.50914 0.50914 0.14588 0.14588 0.14588 D4 D50 D1 D60 D11 1 0.14588 0.14186 0.14186 0.14186 0.14186 RFO step: Lambda0=0.000000000D+00 Lambda=-4.11476229D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100109 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 8.72D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00004 0.00000 0.00003 0.00003 2.03302 R2 2.62472 0.00015 0.00000 0.00029 0.00029 2.62501 R3 2.62472 0.00015 0.00000 0.00029 0.00029 2.62501 R4 5.44222 -0.00009 0.00000 -0.00163 -0.00163 5.44058 R5 2.03327 0.00003 0.00000 0.00004 0.00004 2.03331 R6 2.02992 0.00001 0.00000 0.00004 0.00004 2.02996 R7 3.82271 -0.00016 0.00000 -0.00315 -0.00315 3.81956 R8 2.02992 0.00001 0.00000 0.00004 0.00004 2.02996 R9 2.03327 0.00003 0.00000 0.00004 0.00004 2.03331 R10 3.82271 -0.00016 0.00000 -0.00315 -0.00315 3.81956 R11 2.03299 0.00004 0.00000 0.00003 0.00003 2.03302 R12 2.62472 0.00015 0.00000 0.00029 0.00029 2.62501 R13 2.62472 0.00015 0.00000 0.00029 0.00029 2.62501 R14 2.03327 0.00003 0.00000 0.00004 0.00004 2.03331 R15 2.02992 0.00001 0.00000 0.00004 0.00004 2.02996 R16 2.02992 0.00001 0.00000 0.00004 0.00004 2.02996 R17 2.03327 0.00003 0.00000 0.00004 0.00004 2.03331 A1 2.06234 -0.00001 0.00000 0.00006 0.00006 2.06240 A2 2.06234 -0.00001 0.00000 0.00006 0.00006 2.06240 A3 2.13900 0.00000 0.00000 -0.00157 -0.00157 2.13743 A4 2.10486 0.00001 0.00000 -0.00082 -0.00082 2.10403 A5 1.17992 0.00000 0.00000 -0.00041 -0.00041 1.17951 A6 1.17992 0.00000 0.00000 -0.00041 -0.00041 1.17951 A7 2.07614 0.00003 0.00000 0.00024 0.00024 2.07638 A8 2.07650 -0.00003 0.00000 -0.00098 -0.00098 2.07552 A9 1.77757 -0.00001 0.00000 0.00002 0.00002 1.77760 A10 1.98685 0.00000 0.00000 0.00015 0.00015 1.98700 A11 1.75420 0.00001 0.00000 0.00021 0.00021 1.75441 A12 1.68225 0.00002 0.00000 0.00083 0.00083 1.68307 A13 2.07650 -0.00003 0.00000 -0.00098 -0.00098 2.07552 A14 2.07614 0.00003 0.00000 0.00024 0.00024 2.07638 A15 1.77757 -0.00001 0.00000 0.00002 0.00002 1.77760 A16 1.98685 0.00000 0.00000 0.00015 0.00015 1.98700 A17 1.68225 0.00002 0.00000 0.00083 0.00083 1.68307 A18 1.75420 0.00001 0.00000 0.00021 0.00021 1.75441 A19 2.13900 0.00000 0.00000 -0.00157 -0.00157 2.13743 A20 1.17992 0.00000 0.00000 -0.00041 -0.00041 1.17951 A21 1.17992 0.00000 0.00000 -0.00041 -0.00041 1.17951 A22 2.06234 -0.00001 0.00000 0.00006 0.00006 2.06240 A23 2.06234 -0.00001 0.00000 0.00006 0.00006 2.06240 A24 2.10486 0.00001 0.00000 -0.00082 -0.00082 2.10403 A25 1.77757 -0.00001 0.00000 0.00002 0.00002 1.77760 A26 1.75420 0.00001 0.00000 0.00021 0.00021 1.75441 A27 1.68225 0.00002 0.00000 0.00083 0.00083 1.68307 A28 2.07614 0.00003 0.00000 0.00024 0.00024 2.07638 A29 2.07650 -0.00003 0.00000 -0.00098 -0.00098 2.07552 A30 1.98685 0.00000 0.00000 0.00015 0.00015 1.98700 A31 1.77757 -0.00001 0.00000 0.00002 0.00002 1.77760 A32 1.68225 0.00002 0.00000 0.00083 0.00083 1.68307 A33 1.75420 0.00001 0.00000 0.00021 0.00021 1.75441 A34 2.07650 -0.00003 0.00000 -0.00098 -0.00098 2.07552 A35 2.07614 0.00003 0.00000 0.00024 0.00024 2.07638 A36 1.98685 0.00000 0.00000 0.00015 0.00015 1.98700 D1 0.31089 0.00005 0.00000 0.00291 0.00291 0.31379 D2 2.86860 0.00003 0.00000 0.00188 0.00188 2.87047 D3 -1.59518 0.00003 0.00000 0.00253 0.00253 -1.59265 D4 3.10025 0.00003 0.00000 0.00070 0.00070 3.10096 D5 -0.62522 0.00001 0.00000 -0.00032 -0.00032 -0.62555 D6 1.19418 0.00002 0.00000 0.00033 0.00033 1.19452 D7 2.33679 0.00004 0.00000 0.00092 0.00092 2.33771 D8 -1.38869 0.00003 0.00000 -0.00011 -0.00011 -1.38879 D9 0.43072 0.00003 0.00000 0.00055 0.00055 0.43127 D10 -2.86860 -0.00003 0.00000 -0.00188 -0.00188 -2.87047 D11 -0.31089 -0.00005 0.00000 -0.00291 -0.00291 -0.31379 D12 1.59518 -0.00003 0.00000 -0.00253 -0.00253 1.59265 D13 0.62522 -0.00001 0.00000 0.00032 0.00032 0.62555 D14 -3.10025 -0.00003 0.00000 -0.00070 -0.00070 -3.10096 D15 -1.19418 -0.00002 0.00000 -0.00033 -0.00033 -1.19452 D16 1.38869 -0.00003 0.00000 0.00011 0.00011 1.38879 D17 -2.33679 -0.00004 0.00000 -0.00092 -0.00092 -2.33771 D18 -0.43072 -0.00003 0.00000 -0.00055 -0.00055 -0.43127 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.22114 0.00001 0.00000 -0.00018 -0.00018 1.22096 D21 -1.22114 -0.00001 0.00000 0.00018 0.00018 -1.22096 D22 1.22114 0.00001 0.00000 -0.00018 -0.00018 1.22096 D23 -0.69932 0.00002 0.00000 -0.00036 -0.00036 -0.69968 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.22114 -0.00001 0.00000 0.00018 0.00018 -1.22096 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.69932 -0.00002 0.00000 0.00036 0.00036 0.69968 D28 -0.95766 0.00000 0.00000 -0.00089 -0.00089 -0.95854 D29 -3.10126 -0.00002 0.00000 -0.00124 -0.00124 -3.10250 D30 1.16179 -0.00003 0.00000 -0.00165 -0.00165 1.16014 D31 -3.10126 -0.00002 0.00000 -0.00124 -0.00124 -3.10250 D32 1.03832 -0.00005 0.00000 -0.00159 -0.00159 1.03674 D33 -0.98182 -0.00006 0.00000 -0.00200 -0.00200 -0.98382 D34 1.16179 -0.00003 0.00000 -0.00165 -0.00165 1.16014 D35 -0.98182 -0.00006 0.00000 -0.00200 -0.00200 -0.98382 D36 -3.00196 -0.00006 0.00000 -0.00241 -0.00241 -3.00437 D37 0.95766 0.00000 0.00000 0.00089 0.00089 0.95854 D38 -1.16179 0.00003 0.00000 0.00165 0.00165 -1.16014 D39 3.10126 0.00002 0.00000 0.00124 0.00124 3.10250 D40 -1.16179 0.00003 0.00000 0.00165 0.00165 -1.16014 D41 3.00196 0.00006 0.00000 0.00241 0.00241 3.00437 D42 0.98182 0.00006 0.00000 0.00200 0.00200 0.98382 D43 3.10126 0.00002 0.00000 0.00124 0.00124 3.10250 D44 0.98182 0.00006 0.00000 0.00200 0.00200 0.98382 D45 -1.03832 0.00005 0.00000 0.00159 0.00159 -1.03674 D46 0.43072 0.00003 0.00000 0.00055 0.00055 0.43127 D47 2.33679 0.00004 0.00000 0.00092 0.00092 2.33771 D48 -1.38869 0.00003 0.00000 -0.00011 -0.00011 -1.38879 D49 -1.59518 0.00003 0.00000 0.00253 0.00253 -1.59265 D50 0.31089 0.00005 0.00000 0.00291 0.00291 0.31379 D51 2.86860 0.00003 0.00000 0.00188 0.00188 2.87047 D52 1.19418 0.00002 0.00000 0.00033 0.00033 1.19452 D53 3.10025 0.00003 0.00000 0.00070 0.00070 3.10096 D54 -0.62522 0.00001 0.00000 -0.00032 -0.00032 -0.62555 D55 -0.43072 -0.00003 0.00000 -0.00055 -0.00055 -0.43127 D56 1.38869 -0.00003 0.00000 0.00011 0.00011 1.38879 D57 -2.33679 -0.00004 0.00000 -0.00092 -0.00092 -2.33771 D58 1.59518 -0.00003 0.00000 -0.00253 -0.00253 1.59265 D59 -2.86860 -0.00003 0.00000 -0.00188 -0.00188 -2.87047 D60 -0.31089 -0.00005 0.00000 -0.00291 -0.00291 -0.31379 D61 -1.19418 -0.00002 0.00000 -0.00033 -0.00033 -1.19452 D62 0.62522 -0.00001 0.00000 0.00032 0.00032 0.62555 D63 -3.10025 -0.00003 0.00000 -0.00070 -0.00070 -3.10096 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004651 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-2.057389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224557 -0.756748 0.000000 2 1 0 1.238646 -1.832486 0.000000 3 6 0 1.005263 -0.103849 1.206326 4 1 0 1.146819 -0.645409 2.125243 5 1 0 1.234413 0.943077 1.279506 6 6 0 1.005263 -0.103849 -1.206326 7 1 0 1.234413 0.943077 -1.279506 8 1 0 1.146819 -0.645409 -2.125243 9 6 0 -1.224557 0.756748 0.000000 10 1 0 -1.238646 1.832486 0.000000 11 6 0 -1.005263 0.103849 1.206326 12 1 0 -1.146819 0.645409 2.125243 13 1 0 -1.234413 -0.943077 1.279506 14 6 0 -1.005263 0.103849 -1.206326 15 1 0 -1.234413 -0.943077 -1.279506 16 1 0 -1.146819 0.645409 -2.125243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.389096 2.120819 0.000000 4 H 2.129577 2.436030 1.075981 0.000000 5 H 2.127590 3.056289 1.074206 1.801730 0.000000 6 C 1.389096 2.120819 2.412651 3.378265 2.707013 7 H 2.127590 3.056289 2.707013 3.758095 2.559012 8 H 2.129577 2.436030 3.378265 4.250486 3.758095 9 C 2.879033 3.573724 2.677302 3.479386 2.778198 10 H 3.573724 4.423685 3.199959 4.043150 2.923046 11 C 2.677302 3.199959 2.021226 2.457082 2.392866 12 H 3.479386 4.043150 2.457082 2.631917 2.544433 13 H 2.778198 2.923046 2.392866 2.544433 3.106876 14 C 2.677302 3.199959 3.147418 4.036359 3.449610 15 H 2.778198 2.923046 3.449610 4.165475 4.025074 16 H 3.479386 4.043150 4.036359 4.999361 4.165475 6 7 8 9 10 6 C 0.000000 7 H 1.074206 0.000000 8 H 1.075981 1.801730 0.000000 9 C 2.677302 2.778198 3.479386 0.000000 10 H 3.199959 2.923046 4.043150 1.075829 0.000000 11 C 3.147418 3.449610 4.036359 1.389096 2.120819 12 H 4.036359 4.165475 4.999361 2.129577 2.436030 13 H 3.449610 4.025074 4.165475 2.127590 3.056289 14 C 2.021226 2.392866 2.457082 1.389096 2.120819 15 H 2.392866 3.106876 2.544433 2.127590 3.056289 16 H 2.457082 2.544433 2.631917 2.129577 2.436030 11 12 13 14 15 11 C 0.000000 12 H 1.075981 0.000000 13 H 1.074206 1.801730 0.000000 14 C 2.412651 3.378265 2.707013 0.000000 15 H 2.707013 3.758095 2.559012 1.074206 0.000000 16 H 3.378265 4.250486 3.758095 1.075981 1.801730 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 0.265074 1.414901 0.000000 2 1 0 1.263587 1.815377 0.000000 3 6 0 -0.265074 0.975230 1.206326 4 1 0 0.189193 1.302287 2.125243 5 1 0 -1.324289 0.812051 1.279506 6 6 0 -0.265074 0.975230 -1.206326 7 1 0 -1.324289 0.812051 -1.279506 8 1 0 0.189193 1.302287 -2.125243 9 6 0 -0.265074 -1.414901 0.000000 10 1 0 -1.263587 -1.815377 0.000000 11 6 0 0.265074 -0.975230 1.206326 12 1 0 -0.189193 -1.302287 2.125243 13 1 0 1.324289 -0.812051 1.279506 14 6 0 0.265074 -0.975230 -1.206326 15 1 0 1.324289 -0.812051 -1.279506 16 1 0 -0.189193 -1.302287 -2.125243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900969 4.0324613 2.4707780 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 231.7437132596 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000037 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) = -231.619321432 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000009671 -0.000089869 0.000000000 2 1 -0.000020040 -0.000029824 0.000000000 3 6 -0.000100256 -0.000043779 0.000078823 4 1 0.000062773 0.000070940 0.000043457 5 1 -0.000010669 0.000014584 -0.000021272 6 6 -0.000100256 -0.000043779 -0.000078823 7 1 -0.000010669 0.000014584 0.000021272 8 1 0.000062773 0.000070940 -0.000043457 9 6 0.000009671 0.000089869 0.000000000 10 1 0.000020040 0.000029824 0.000000000 11 6 0.000100256 0.000043779 0.000078823 12 1 -0.000062773 -0.000070940 0.000043457 13 1 0.000010669 -0.000014584 -0.000021272 14 6 0.000100256 0.000043779 -0.000078823 15 1 0.000010669 -0.000014584 0.000021272 16 1 -0.000062773 -0.000070940 -0.000043457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100256 RMS 0.000053659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103021 RMS 0.000026551 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10183 0.01022 0.01554 0.01637 0.01851 Eigenvalues --- 0.02147 0.02153 0.02496 0.02545 0.02552 Eigenvalues --- 0.02553 0.03485 0.03667 0.04445 0.05018 Eigenvalues --- 0.05502 0.05667 0.06454 0.06617 0.06827 Eigenvalues --- 0.06885 0.07388 0.07454 0.07541 0.09620 Eigenvalues --- 0.10416 0.10692 0.12400 0.38822 0.38872 Eigenvalues --- 0.39421 0.39433 0.39687 0.39773 0.39901 Eigenvalues --- 0.40019 0.40161 0.40179 0.55231 0.66041 Eigenvalues --- 0.67795 0.74497 Eigenvectors required to have negative eigenvalues: R10 R7 D14 D63 D53 1 0.50912 -0.50912 0.14591 0.14591 0.14591 D4 D60 D11 D50 D1 1 0.14591 0.14183 0.14183 0.14183 0.14183 RFO step: Lambda0=0.000000000D+00 Lambda=-1.63573888D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076487 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 5.70D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00003 0.00000 0.00005 0.00005 2.03307 R2 2.62501 0.00010 0.00000 0.00025 0.00025 2.62526 R3 2.62501 0.00010 0.00000 0.00025 0.00025 2.62526 R4 5.44058 0.00000 0.00000 0.00011 0.00011 5.44070 R5 2.03331 0.00001 0.00000 0.00000 0.00000 2.03331 R6 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R7 3.81956 -0.00005 0.00000 -0.00123 -0.00123 3.81833 R8 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R9 2.03331 0.00001 0.00000 0.00000 0.00000 2.03331 R10 3.81956 -0.00005 0.00000 -0.00123 -0.00123 3.81833 R11 2.03302 0.00003 0.00000 0.00005 0.00005 2.03307 R12 2.62501 0.00010 0.00000 0.00025 0.00025 2.62526 R13 2.62501 0.00010 0.00000 0.00025 0.00025 2.62526 R14 2.03331 0.00001 0.00000 0.00000 0.00000 2.03331 R15 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R16 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R17 2.03331 0.00001 0.00000 0.00000 0.00000 2.03331 A1 2.06240 0.00000 0.00000 0.00025 0.00025 2.06266 A2 2.06240 0.00000 0.00000 0.00025 0.00025 2.06266 A3 2.13743 0.00001 0.00000 -0.00049 -0.00049 2.13693 A4 2.10403 0.00001 0.00000 -0.00080 -0.00080 2.10323 A5 1.17951 0.00000 0.00000 -0.00036 -0.00036 1.17915 A6 1.17951 0.00000 0.00000 -0.00036 -0.00036 1.17915 A7 2.07638 0.00002 0.00000 0.00065 0.00065 2.07703 A8 2.07552 -0.00001 0.00000 -0.00067 -0.00067 2.07485 A9 1.77760 -0.00001 0.00000 0.00005 0.00005 1.77764 A10 1.98700 -0.00002 0.00000 -0.00033 -0.00033 1.98667 A11 1.75441 0.00001 0.00000 0.00042 0.00042 1.75483 A12 1.68307 0.00000 0.00000 0.00013 0.00013 1.68321 A13 2.07552 -0.00001 0.00000 -0.00067 -0.00067 2.07485 A14 2.07638 0.00002 0.00000 0.00065 0.00065 2.07703 A15 1.77760 -0.00001 0.00000 0.00005 0.00005 1.77764 A16 1.98700 -0.00002 0.00000 -0.00033 -0.00033 1.98667 A17 1.68307 0.00000 0.00000 0.00013 0.00013 1.68321 A18 1.75441 0.00001 0.00000 0.00042 0.00042 1.75483 A19 2.13743 0.00001 0.00000 -0.00049 -0.00049 2.13693 A20 1.17951 0.00000 0.00000 -0.00036 -0.00036 1.17915 A21 1.17951 0.00000 0.00000 -0.00036 -0.00036 1.17915 A22 2.06240 0.00000 0.00000 0.00025 0.00025 2.06266 A23 2.06240 0.00000 0.00000 0.00025 0.00025 2.06266 A24 2.10403 0.00001 0.00000 -0.00080 -0.00080 2.10323 A25 1.77760 -0.00001 0.00000 0.00005 0.00005 1.77764 A26 1.75441 0.00001 0.00000 0.00042 0.00042 1.75483 A27 1.68307 0.00000 0.00000 0.00013 0.00013 1.68321 A28 2.07638 0.00002 0.00000 0.00065 0.00065 2.07703 A29 2.07552 -0.00001 0.00000 -0.00067 -0.00067 2.07485 A30 1.98700 -0.00002 0.00000 -0.00033 -0.00033 1.98667 A31 1.77760 -0.00001 0.00000 0.00005 0.00005 1.77764 A32 1.68307 0.00000 0.00000 0.00013 0.00013 1.68321 A33 1.75441 0.00001 0.00000 0.00042 0.00042 1.75483 A34 2.07552 -0.00001 0.00000 -0.00067 -0.00067 2.07485 A35 2.07638 0.00002 0.00000 0.00065 0.00065 2.07703 A36 1.98700 -0.00002 0.00000 -0.00033 -0.00033 1.98667 D1 0.31379 0.00002 0.00000 0.00194 0.00194 0.31573 D2 2.87047 0.00000 0.00000 0.00118 0.00118 2.87165 D3 -1.59265 0.00000 0.00000 0.00113 0.00113 -1.59152 D4 3.10096 0.00003 0.00000 0.00108 0.00108 3.10204 D5 -0.62555 0.00001 0.00000 0.00033 0.00033 -0.62522 D6 1.19452 0.00001 0.00000 0.00028 0.00028 1.19479 D7 2.33771 0.00004 0.00000 0.00118 0.00118 2.33889 D8 -1.38879 0.00002 0.00000 0.00042 0.00042 -1.38837 D9 0.43127 0.00002 0.00000 0.00037 0.00037 0.43164 D10 -2.87047 0.00000 0.00000 -0.00118 -0.00118 -2.87165 D11 -0.31379 -0.00002 0.00000 -0.00194 -0.00194 -0.31573 D12 1.59265 0.00000 0.00000 -0.00113 -0.00113 1.59152 D13 0.62555 -0.00001 0.00000 -0.00033 -0.00033 0.62522 D14 -3.10096 -0.00003 0.00000 -0.00108 -0.00108 -3.10204 D15 -1.19452 -0.00001 0.00000 -0.00028 -0.00028 -1.19479 D16 1.38879 -0.00002 0.00000 -0.00042 -0.00042 1.38837 D17 -2.33771 -0.00004 0.00000 -0.00118 -0.00118 -2.33889 D18 -0.43127 -0.00002 0.00000 -0.00037 -0.00037 -0.43164 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.22096 0.00001 0.00000 -0.00022 -0.00022 1.22074 D21 -1.22096 -0.00001 0.00000 0.00022 0.00022 -1.22074 D22 1.22096 0.00001 0.00000 -0.00022 -0.00022 1.22074 D23 -0.69968 0.00001 0.00000 -0.00044 -0.00044 -0.70011 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.22096 -0.00001 0.00000 0.00022 0.00022 -1.22074 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.69968 -0.00001 0.00000 0.00044 0.00044 0.70011 D28 -0.95854 0.00001 0.00000 -0.00084 -0.00084 -0.95938 D29 -3.10250 -0.00002 0.00000 -0.00171 -0.00171 -3.10421 D30 1.16014 0.00000 0.00000 -0.00149 -0.00149 1.15864 D31 -3.10250 -0.00002 0.00000 -0.00171 -0.00171 -3.10421 D32 1.03674 -0.00005 0.00000 -0.00259 -0.00259 1.03415 D33 -0.98382 -0.00003 0.00000 -0.00236 -0.00236 -0.98618 D34 1.16014 0.00000 0.00000 -0.00149 -0.00149 1.15864 D35 -0.98382 -0.00003 0.00000 -0.00236 -0.00236 -0.98618 D36 -3.00437 -0.00001 0.00000 -0.00214 -0.00214 -3.00651 D37 0.95854 -0.00001 0.00000 0.00084 0.00084 0.95938 D38 -1.16014 0.00000 0.00000 0.00149 0.00149 -1.15864 D39 3.10250 0.00002 0.00000 0.00171 0.00171 3.10421 D40 -1.16014 0.00000 0.00000 0.00149 0.00149 -1.15864 D41 3.00437 0.00001 0.00000 0.00214 0.00214 3.00651 D42 0.98382 0.00003 0.00000 0.00236 0.00236 0.98618 D43 3.10250 0.00002 0.00000 0.00171 0.00171 3.10421 D44 0.98382 0.00003 0.00000 0.00236 0.00236 0.98618 D45 -1.03674 0.00005 0.00000 0.00259 0.00259 -1.03415 D46 0.43127 0.00002 0.00000 0.00037 0.00037 0.43164 D47 2.33771 0.00004 0.00000 0.00118 0.00118 2.33889 D48 -1.38879 0.00002 0.00000 0.00042 0.00042 -1.38837 D49 -1.59265 0.00000 0.00000 0.00113 0.00113 -1.59152 D50 0.31379 0.00002 0.00000 0.00194 0.00194 0.31573 D51 2.87047 0.00000 0.00000 0.00118 0.00118 2.87165 D52 1.19452 0.00001 0.00000 0.00028 0.00028 1.19479 D53 3.10096 0.00003 0.00000 0.00108 0.00108 3.10204 D54 -0.62555 0.00001 0.00000 0.00033 0.00033 -0.62522 D55 -0.43127 -0.00002 0.00000 -0.00037 -0.00037 -0.43164 D56 1.38879 -0.00002 0.00000 -0.00042 -0.00042 1.38837 D57 -2.33771 -0.00004 0.00000 -0.00118 -0.00118 -2.33889 D58 1.59265 0.00000 0.00000 -0.00113 -0.00113 1.59152 D59 -2.87047 0.00000 0.00000 -0.00118 -0.00118 -2.87165 D60 -0.31379 -0.00002 0.00000 -0.00194 -0.00194 -0.31573 D61 -1.19452 -0.00001 0.00000 -0.00028 -0.00028 -1.19479 D62 0.62555 -0.00001 0.00000 -0.00033 -0.00033 0.62522 D63 -3.10096 -0.00003 0.00000 -0.00108 -0.00108 -3.10204 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002461 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-8.178803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224275 -0.757262 0.000000 2 1 0 1.237395 -1.833039 0.000000 3 6 0 1.004940 -0.103801 1.206163 4 1 0 1.147069 -0.644183 2.125689 5 1 0 1.234229 0.943203 1.278204 6 6 0 1.004940 -0.103801 -1.206163 7 1 0 1.234229 0.943203 -1.278204 8 1 0 1.147069 -0.644183 -2.125689 9 6 0 -1.224275 0.757262 0.000000 10 1 0 -1.237395 1.833039 0.000000 11 6 0 -1.004940 0.103801 1.206163 12 1 0 -1.147069 0.644183 2.125689 13 1 0 -1.234229 -0.943203 1.278204 14 6 0 -1.004940 0.103801 -1.206163 15 1 0 -1.234229 -0.943203 -1.278204 16 1 0 -1.147069 0.644183 -2.125689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389226 2.121115 0.000000 4 H 2.130094 2.437230 1.075983 0.000000 5 H 2.127319 3.056359 1.074235 1.801561 0.000000 6 C 1.389226 2.121115 2.412327 3.378380 2.705711 7 H 2.127319 3.056359 2.705711 3.756843 2.556407 8 H 2.130094 2.437230 3.378380 4.251377 3.756843 9 C 2.879094 3.573440 2.676875 3.479349 2.777160 10 H 3.573440 4.423201 3.199100 4.042381 2.921392 11 C 2.676875 3.199100 2.020573 2.456857 2.392418 12 H 3.479349 4.042381 2.456857 2.631150 2.545235 13 H 2.777160 2.921392 2.392418 2.545235 3.106737 14 C 2.676875 3.199100 3.146750 4.036317 3.448268 15 H 2.777160 2.921392 3.448268 4.164910 4.023311 16 H 3.479349 4.042381 4.036317 4.999716 4.164910 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075983 1.801561 0.000000 9 C 2.676875 2.777160 3.479349 0.000000 10 H 3.199100 2.921392 4.042381 1.075856 0.000000 11 C 3.146750 3.448268 4.036317 1.389226 2.121115 12 H 4.036317 4.164910 4.999716 2.130094 2.437230 13 H 3.448268 4.023311 4.164910 2.127319 3.056359 14 C 2.020573 2.392418 2.456857 1.389226 2.121115 15 H 2.392418 3.106737 2.545235 2.127319 3.056359 16 H 2.456857 2.545235 2.631150 2.130094 2.437230 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074235 1.801561 0.000000 14 C 2.412327 3.378380 2.705711 0.000000 15 H 2.705711 3.756843 2.556407 1.074235 0.000000 16 H 3.378380 4.251377 3.756843 1.075983 1.801561 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 0.265269 1.414895 0.000000 2 1 0 1.264058 1.814755 0.000000 3 6 0 -0.265269 0.974839 1.206163 4 1 0 0.187604 1.302130 2.125689 5 1 0 -1.324562 0.811472 1.278204 6 6 0 -0.265269 0.974839 -1.206163 7 1 0 -1.324562 0.811472 -1.278204 8 1 0 0.187604 1.302130 -2.125689 9 6 0 -0.265269 -1.414895 0.000000 10 1 0 -1.264058 -1.814755 0.000000 11 6 0 0.265269 -0.974839 1.206163 12 1 0 -0.187604 -1.302130 2.125689 13 1 0 1.324562 -0.811472 1.278204 14 6 0 0.265269 -0.974839 -1.206163 15 1 0 1.324562 -0.811472 -1.278204 16 1 0 -0.187604 -1.302130 -2.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906985 4.0336412 2.4716403 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 231.7605576305 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000083 Ang= -0.01 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) = -231.619322357 A.U. after 8 cycles NFock= 8 Conv=0.15D-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 -0.000067293 -0.000042481 0.000000000 2 1 0.000031315 -0.000002443 0.000000000 3 6 -0.000024643 -0.000006220 0.000021433 4 1 0.000028757 0.000011923 0.000007869 5 1 0.000002151 0.000002375 0.000001939 6 6 -0.000024643 -0.000006220 -0.000021433 7 1 0.000002151 0.000002375 -0.000001939 8 1 0.000028757 0.000011923 -0.000007869 9 6 0.000067293 0.000042481 0.000000000 10 1 -0.000031315 0.000002443 0.000000000 11 6 0.000024643 0.000006220 0.000021433 12 1 -0.000028757 -0.000011923 0.000007869 13 1 -0.000002151 -0.000002375 0.000001939 14 6 0.000024643 0.000006220 -0.000021433 15 1 -0.000002151 -0.000002375 -0.000001939 16 1 -0.000028757 -0.000011923 -0.000007869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067293 RMS 0.000022004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030661 RMS 0.000009178 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10183 0.01024 0.01574 0.01637 0.01850 Eigenvalues --- 0.02077 0.02146 0.02496 0.02545 0.02552 Eigenvalues --- 0.02553 0.03484 0.03666 0.04261 0.04895 Eigenvalues --- 0.05501 0.05666 0.06453 0.06617 0.06766 Eigenvalues --- 0.06827 0.07386 0.07455 0.07539 0.09619 Eigenvalues --- 0.10476 0.10691 0.12396 0.38813 0.38872 Eigenvalues --- 0.39421 0.39433 0.39687 0.39768 0.39901 Eigenvalues --- 0.40019 0.40161 0.40174 0.55229 0.66042 Eigenvalues --- 0.67793 0.74311 Eigenvectors required to have negative eigenvalues: R7 R10 D53 D4 D14 1 -0.50908 0.50908 0.14594 0.14594 0.14594 D63 D50 D1 D60 D11 1 0.14594 0.14184 0.14184 0.14184 0.14184 RFO step: Lambda0=0.000000000D+00 Lambda=-1.46029747D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014948 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.31D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62526 0.00003 0.00000 0.00007 0.00007 2.62532 R3 2.62526 0.00003 0.00000 0.00007 0.00007 2.62532 R4 5.44070 0.00000 0.00000 -0.00001 -0.00001 5.44069 R5 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 R6 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R7 3.81833 0.00000 0.00000 -0.00015 -0.00015 3.81818 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 R10 3.81833 0.00000 0.00000 -0.00015 -0.00015 3.81818 R11 2.03307 0.00000 0.00000 0.00000 0.00000 2.03308 R12 2.62526 0.00003 0.00000 0.00007 0.00007 2.62532 R13 2.62526 0.00003 0.00000 0.00007 0.00007 2.62532 R14 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 R15 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06266 0.00000 0.00000 0.00009 0.00009 2.06275 A2 2.06266 0.00000 0.00000 0.00009 0.00009 2.06275 A3 2.13693 0.00001 0.00000 0.00031 0.00031 2.13724 A4 2.10323 0.00000 0.00000 -0.00009 -0.00009 2.10314 A5 1.17915 0.00000 0.00000 -0.00004 -0.00004 1.17911 A6 1.17915 0.00000 0.00000 -0.00004 -0.00004 1.17911 A7 2.07703 0.00000 0.00000 0.00002 0.00002 2.07706 A8 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A9 1.77764 0.00000 0.00000 -0.00001 -0.00001 1.77764 A10 1.98667 -0.00001 0.00000 -0.00007 -0.00007 1.98660 A11 1.75483 0.00001 0.00000 0.00033 0.00033 1.75516 A12 1.68321 0.00000 0.00000 -0.00004 -0.00004 1.68316 A13 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A14 2.07703 0.00000 0.00000 0.00002 0.00002 2.07706 A15 1.77764 0.00000 0.00000 -0.00001 -0.00001 1.77764 A16 1.98667 -0.00001 0.00000 -0.00007 -0.00007 1.98660 A17 1.68321 0.00000 0.00000 -0.00004 -0.00004 1.68316 A18 1.75483 0.00001 0.00000 0.00033 0.00033 1.75516 A19 2.13693 0.00001 0.00000 0.00031 0.00031 2.13724 A20 1.17915 0.00000 0.00000 -0.00004 -0.00004 1.17911 A21 1.17915 0.00000 0.00000 -0.00004 -0.00004 1.17911 A22 2.06266 0.00000 0.00000 0.00009 0.00009 2.06275 A23 2.06266 0.00000 0.00000 0.00009 0.00009 2.06275 A24 2.10323 0.00000 0.00000 -0.00009 -0.00009 2.10314 A25 1.77764 0.00000 0.00000 -0.00001 -0.00001 1.77764 A26 1.75483 0.00001 0.00000 0.00033 0.00033 1.75516 A27 1.68321 0.00000 0.00000 -0.00004 -0.00004 1.68316 A28 2.07703 0.00000 0.00000 0.00002 0.00002 2.07706 A29 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A30 1.98667 -0.00001 0.00000 -0.00007 -0.00007 1.98660 A31 1.77764 0.00000 0.00000 -0.00001 -0.00001 1.77764 A32 1.68321 0.00000 0.00000 -0.00004 -0.00004 1.68316 A33 1.75483 0.00001 0.00000 0.00033 0.00033 1.75516 A34 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A35 2.07703 0.00000 0.00000 0.00002 0.00002 2.07706 A36 1.98667 -0.00001 0.00000 -0.00007 -0.00007 1.98660 D1 0.31573 0.00000 0.00000 0.00014 0.00014 0.31587 D2 2.87165 -0.00001 0.00000 -0.00017 -0.00017 2.87148 D3 -1.59152 -0.00001 0.00000 -0.00027 -0.00027 -1.59179 D4 3.10204 0.00002 0.00000 0.00047 0.00047 3.10251 D5 -0.62522 0.00001 0.00000 0.00015 0.00015 -0.62507 D6 1.19479 0.00001 0.00000 0.00006 0.00006 1.19485 D7 2.33889 0.00002 0.00000 0.00046 0.00046 2.33935 D8 -1.38837 0.00001 0.00000 0.00015 0.00015 -1.38822 D9 0.43164 0.00000 0.00000 0.00005 0.00005 0.43170 D10 -2.87165 0.00001 0.00000 0.00017 0.00017 -2.87148 D11 -0.31573 0.00000 0.00000 -0.00014 -0.00014 -0.31587 D12 1.59152 0.00001 0.00000 0.00027 0.00027 1.59179 D13 0.62522 -0.00001 0.00000 -0.00015 -0.00015 0.62507 D14 -3.10204 -0.00002 0.00000 -0.00047 -0.00047 -3.10251 D15 -1.19479 -0.00001 0.00000 -0.00006 -0.00006 -1.19485 D16 1.38837 -0.00001 0.00000 -0.00015 -0.00015 1.38822 D17 -2.33889 -0.00002 0.00000 -0.00046 -0.00046 -2.33935 D18 -0.43164 0.00000 0.00000 -0.00005 -0.00005 -0.43170 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.22074 0.00000 0.00000 -0.00003 -0.00003 1.22071 D21 -1.22074 0.00000 0.00000 0.00003 0.00003 -1.22071 D22 1.22074 0.00000 0.00000 -0.00003 -0.00003 1.22071 D23 -0.70011 0.00000 0.00000 -0.00006 -0.00006 -0.70017 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.22074 0.00000 0.00000 0.00003 0.00003 -1.22071 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.70011 0.00000 0.00000 0.00006 0.00006 0.70017 D28 -0.95938 0.00000 0.00000 -0.00011 -0.00011 -0.95949 D29 -3.10421 0.00000 0.00000 -0.00025 -0.00025 -3.10446 D30 1.15864 0.00000 0.00000 -0.00024 -0.00024 1.15840 D31 -3.10421 0.00000 0.00000 -0.00025 -0.00025 -3.10446 D32 1.03415 -0.00001 0.00000 -0.00039 -0.00039 1.03375 D33 -0.98618 0.00000 0.00000 -0.00039 -0.00039 -0.98657 D34 1.15864 0.00000 0.00000 -0.00024 -0.00024 1.15840 D35 -0.98618 0.00000 0.00000 -0.00039 -0.00039 -0.98657 D36 -3.00651 0.00000 0.00000 -0.00038 -0.00038 -3.00689 D37 0.95938 0.00000 0.00000 0.00011 0.00011 0.95949 D38 -1.15864 0.00000 0.00000 0.00024 0.00024 -1.15840 D39 3.10421 0.00000 0.00000 0.00025 0.00025 3.10446 D40 -1.15864 0.00000 0.00000 0.00024 0.00024 -1.15840 D41 3.00651 0.00000 0.00000 0.00038 0.00038 3.00689 D42 0.98618 0.00000 0.00000 0.00039 0.00039 0.98657 D43 3.10421 0.00000 0.00000 0.00025 0.00025 3.10446 D44 0.98618 0.00000 0.00000 0.00039 0.00039 0.98657 D45 -1.03415 0.00001 0.00000 0.00039 0.00039 -1.03375 D46 0.43164 0.00000 0.00000 0.00005 0.00005 0.43170 D47 2.33889 0.00002 0.00000 0.00046 0.00046 2.33935 D48 -1.38837 0.00001 0.00000 0.00015 0.00015 -1.38822 D49 -1.59152 -0.00001 0.00000 -0.00027 -0.00027 -1.59179 D50 0.31573 0.00000 0.00000 0.00014 0.00014 0.31587 D51 2.87165 -0.00001 0.00000 -0.00017 -0.00017 2.87148 D52 1.19479 0.00001 0.00000 0.00006 0.00006 1.19485 D53 3.10204 0.00002 0.00000 0.00047 0.00047 3.10251 D54 -0.62522 0.00001 0.00000 0.00015 0.00015 -0.62507 D55 -0.43164 0.00000 0.00000 -0.00005 -0.00005 -0.43170 D56 1.38837 -0.00001 0.00000 -0.00015 -0.00015 1.38822 D57 -2.33889 -0.00002 0.00000 -0.00046 -0.00046 -2.33935 D58 1.59152 0.00001 0.00000 0.00027 0.00027 1.59179 D59 -2.87165 0.00001 0.00000 0.00017 0.00017 -2.87148 D60 -0.31573 0.00000 0.00000 -0.00014 -0.00014 -0.31587 D61 -1.19479 -0.00001 0.00000 -0.00006 -0.00006 -1.19485 D62 0.62522 -0.00001 0.00000 -0.00015 -0.00015 0.62507 D63 -3.10204 -0.00002 0.00000 -0.00047 -0.00047 -3.10251 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-7.301555D-08 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(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R14 R(11,12) 1.076 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1816 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1816 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4372 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5064 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5603 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5603 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0052 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8802 -DE/DX = 0.0 ! ! A9 A(1,3,11) 101.8515 -DE/DX = 0.0 ! ! A10 A(4,3,5) 113.8276 -DE/DX = 0.0 ! ! A11 A(4,3,11) 100.5442 -DE/DX = 0.0 ! ! A12 A(5,3,11) 96.4407 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.8802 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.0052 -DE/DX = 0.0 ! ! A15 A(1,6,14) 101.8515 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8276 -DE/DX = 0.0 ! ! A17 A(7,6,14) 96.4407 -DE/DX = 0.0 ! ! A18 A(8,6,14) 100.5442 -DE/DX = 0.0 ! ! A19 A(1,9,10) 122.4372 -DE/DX = 0.0 ! ! A20 A(1,9,11) 67.5603 -DE/DX = 0.0 ! ! A21 A(1,9,14) 67.5603 -DE/DX = 0.0 ! ! A22 A(10,9,11) 118.1816 -DE/DX = 0.0 ! ! A23 A(10,9,14) 118.1816 -DE/DX = 0.0 ! ! A24 A(11,9,14) 120.5064 -DE/DX = 0.0 ! ! A25 A(3,11,9) 101.8515 -DE/DX = 0.0 ! ! A26 A(3,11,12) 100.5442 -DE/DX = 0.0 ! ! A27 A(3,11,13) 96.4407 -DE/DX = 0.0 ! ! A28 A(9,11,12) 119.0052 -DE/DX = 0.0 ! ! A29 A(9,11,13) 118.8802 -DE/DX = 0.0 ! ! A30 A(12,11,13) 113.8276 -DE/DX = 0.0 ! ! A31 A(6,14,9) 101.8515 -DE/DX = 0.0 ! ! A32 A(6,14,15) 96.4407 -DE/DX = 0.0 ! ! A33 A(6,14,16) 100.5442 -DE/DX = 0.0 ! ! A34 A(9,14,15) 118.8802 -DE/DX = 0.0 ! ! A35 A(9,14,16) 119.0052 -DE/DX = 0.0 ! ! A36 A(15,14,16) 113.8276 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0901 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5336 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.1872 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7338 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8227 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4565 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) 134.0085 -DE/DX = 0.0 ! ! D8 D(9,1,3,5) -79.5479 -DE/DX = 0.0 ! ! D9 D(9,1,3,11) 24.7312 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -164.5336 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -18.0901 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 91.1872 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) 35.8227 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) -177.7338 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) -68.4565 -DE/DX = 0.0 ! ! D16 D(9,1,6,7) 79.5479 -DE/DX = 0.0 ! ! D17 D(9,1,6,8) -134.0085 -DE/DX = 0.0 ! ! D18 D(9,1,6,14) -24.7312 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 69.9432 -DE/DX = 0.0 ! ! D21 D(2,1,9,14) -69.9432 -DE/DX = 0.0 ! ! D22 D(3,1,9,10) 69.9432 -DE/DX = 0.0 ! ! D23 D(3,1,9,11) -40.1136 -DE/DX = 0.0 ! ! D24 D(3,1,9,14) 180.0 -DE/DX = 0.0 ! ! D25 D(6,1,9,10) -69.9432 -DE/DX = 0.0 ! ! D26 D(6,1,9,11) 180.0 -DE/DX = 0.0 ! ! D27 D(6,1,9,14) 40.1136 -DE/DX = 0.0 ! ! D28 D(1,3,11,9) -54.9685 -DE/DX = 0.0 ! ! D29 D(1,3,11,12) -177.8581 -DE/DX = 0.0 ! ! D30 D(1,3,11,13) 66.3854 -DE/DX = 0.0 ! ! D31 D(4,3,11,9) -177.8581 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 59.2524 -DE/DX = 0.0 ! ! D33 D(4,3,11,13) -56.5041 -DE/DX = 0.0 ! ! D34 D(5,3,11,9) 66.3854 -DE/DX = 0.0 ! ! D35 D(5,3,11,12) -56.5041 -DE/DX = 0.0 ! ! D36 D(5,3,11,13) -172.2606 -DE/DX = 0.0 ! ! D37 D(1,6,14,9) 54.9685 -DE/DX = 0.0 ! ! D38 D(1,6,14,15) -66.3854 -DE/DX = 0.0 ! ! D39 D(1,6,14,16) 177.8581 -DE/DX = 0.0 ! ! D40 D(7,6,14,9) -66.3854 -DE/DX = 0.0 ! ! D41 D(7,6,14,15) 172.2606 -DE/DX = 0.0 ! ! D42 D(7,6,14,16) 56.5041 -DE/DX = 0.0 ! ! D43 D(8,6,14,9) 177.8581 -DE/DX = 0.0 ! ! D44 D(8,6,14,15) 56.5041 -DE/DX = 0.0 ! ! D45 D(8,6,14,16) -59.2524 -DE/DX = 0.0 ! ! D46 D(1,9,11,3) 24.7312 -DE/DX = 0.0 ! ! D47 D(1,9,11,12) 134.0085 -DE/DX = 0.0 ! ! D48 D(1,9,11,13) -79.5479 -DE/DX = 0.0 ! ! D49 D(10,9,11,3) -91.1872 -DE/DX = 0.0 ! ! D50 D(10,9,11,12) 18.0901 -DE/DX = 0.0 ! ! D51 D(10,9,11,13) 164.5336 -DE/DX = 0.0 ! ! D52 D(14,9,11,3) 68.4565 -DE/DX = 0.0 ! ! D53 D(14,9,11,12) 177.7338 -DE/DX = 0.0 ! ! D54 D(14,9,11,13) -35.8227 -DE/DX = 0.0 ! ! D55 D(1,9,14,6) -24.7312 -DE/DX = 0.0 ! ! D56 D(1,9,14,15) 79.5479 -DE/DX = 0.0 ! ! D57 D(1,9,14,16) -134.0085 -DE/DX = 0.0 ! ! D58 D(10,9,14,6) 91.1872 -DE/DX = 0.0 ! ! D59 D(10,9,14,15) -164.5336 -DE/DX = 0.0 ! ! D60 D(10,9,14,16) -18.0901 -DE/DX = 0.0 ! ! D61 D(11,9,14,6) -68.4565 -DE/DX = 0.0 ! ! D62 D(11,9,14,15) 35.8227 -DE/DX = 0.0 ! ! D63 D(11,9,14,16) -177.7338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224275 -0.757262 0.000000 2 1 0 1.237395 -1.833039 0.000000 3 6 0 1.004940 -0.103801 1.206163 4 1 0 1.147069 -0.644183 2.125689 5 1 0 1.234229 0.943203 1.278204 6 6 0 1.004940 -0.103801 -1.206163 7 1 0 1.234229 0.943203 -1.278204 8 1 0 1.147069 -0.644183 -2.125689 9 6 0 -1.224275 0.757262 0.000000 10 1 0 -1.237395 1.833039 0.000000 11 6 0 -1.004940 0.103801 1.206163 12 1 0 -1.147069 0.644183 2.125689 13 1 0 -1.234229 -0.943203 1.278204 14 6 0 -1.004940 0.103801 -1.206163 15 1 0 -1.234229 -0.943203 -1.278204 16 1 0 -1.147069 0.644183 -2.125689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389226 2.121115 0.000000 4 H 2.130094 2.437230 1.075983 0.000000 5 H 2.127319 3.056359 1.074235 1.801561 0.000000 6 C 1.389226 2.121115 2.412327 3.378380 2.705711 7 H 2.127319 3.056359 2.705711 3.756843 2.556407 8 H 2.130094 2.437230 3.378380 4.251377 3.756843 9 C 2.879094 3.573440 2.676875 3.479349 2.777160 10 H 3.573440 4.423201 3.199100 4.042381 2.921392 11 C 2.676875 3.199100 2.020573 2.456857 2.392418 12 H 3.479349 4.042381 2.456857 2.631150 2.545235 13 H 2.777160 2.921392 2.392418 2.545235 3.106737 14 C 2.676875 3.199100 3.146750 4.036317 3.448268 15 H 2.777160 2.921392 3.448268 4.164910 4.023311 16 H 3.479349 4.042381 4.036317 4.999716 4.164910 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075983 1.801561 0.000000 9 C 2.676875 2.777160 3.479349 0.000000 10 H 3.199100 2.921392 4.042381 1.075856 0.000000 11 C 3.146750 3.448268 4.036317 1.389226 2.121115 12 H 4.036317 4.164910 4.999716 2.130094 2.437230 13 H 3.448268 4.023311 4.164910 2.127319 3.056359 14 C 2.020573 2.392418 2.456857 1.389226 2.121115 15 H 2.392418 3.106737 2.545235 2.127319 3.056359 16 H 2.456857 2.545235 2.631150 2.130094 2.437230 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074235 1.801561 0.000000 14 C 2.412327 3.378380 2.705711 0.000000 15 H 2.705711 3.756843 2.556407 1.074235 0.000000 16 H 3.378380 4.251377 3.756843 1.075983 1.801561 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 0.265269 1.414895 0.000000 2 1 0 1.264058 1.814755 0.000000 3 6 0 -0.265269 0.974839 1.206163 4 1 0 0.187604 1.302130 2.125689 5 1 0 -1.324562 0.811472 1.278204 6 6 0 -0.265269 0.974839 -1.206163 7 1 0 -1.324562 0.811472 -1.278204 8 1 0 0.187604 1.302130 -2.125689 9 6 0 -0.265269 -1.414895 0.000000 10 1 0 -1.264058 -1.814755 0.000000 11 6 0 0.265269 -0.974839 1.206163 12 1 0 -0.187604 -1.302130 2.125689 13 1 0 1.324562 -0.811472 1.278204 14 6 0 0.265269 -0.974839 -1.206163 15 1 0 1.324562 -0.811472 -1.278204 16 1 0 -0.187604 -1.302130 -2.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906985 4.0336412 2.4716403 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03227 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63084 -0.60686 Alpha occ. eigenvalues -- -0.57226 -0.52888 -0.50790 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14419 0.20672 0.28000 0.28795 0.30968 Alpha virt. eigenvalues -- 0.32784 0.33099 0.34104 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41874 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98261 1.06959 1.07135 Alpha virt. eigenvalues -- 1.07494 1.09162 1.12118 1.14691 1.20031 Alpha virt. eigenvalues -- 1.26121 1.28954 1.29571 1.31546 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38371 1.40633 1.41959 1.43376 Alpha virt. eigenvalues -- 1.45975 1.48841 1.61263 1.62760 1.67694 Alpha virt. eigenvalues -- 1.77712 1.95833 2.00068 2.28261 2.30792 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303625 0.407699 0.438462 -0.044491 -0.049722 0.438462 2 H 0.407699 0.468801 -0.042402 -0.002380 0.002275 -0.042402 3 C 0.438462 -0.042402 5.373157 0.387645 0.397071 -0.112849 4 H -0.044491 -0.002380 0.387645 0.471756 -0.024065 0.003387 5 H -0.049722 0.002275 0.397071 -0.024065 0.474374 0.000555 6 C 0.438462 -0.042402 -0.112849 0.003387 0.000555 5.373157 7 H -0.049722 0.002275 0.000555 -0.000042 0.001855 0.397071 8 H -0.044491 -0.002380 0.003387 -0.000062 -0.000042 0.387645 9 C -0.052662 0.000010 -0.055790 0.001083 -0.006376 -0.055790 10 H 0.000010 0.000004 0.000217 -0.000016 0.000399 0.000217 11 C -0.055790 0.000217 0.093329 -0.010568 -0.020986 -0.018475 12 H 0.001083 -0.000016 -0.010568 -0.000292 -0.000564 0.000187 13 H -0.006376 0.000399 -0.020986 -0.000564 0.000958 0.000460 14 C -0.055790 0.000217 -0.018475 0.000187 0.000460 0.093329 15 H -0.006376 0.000399 0.000460 -0.000011 -0.000005 -0.020986 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010568 7 8 9 10 11 12 1 C -0.049722 -0.044491 -0.052662 0.000010 -0.055790 0.001083 2 H 0.002275 -0.002380 0.000010 0.000004 0.000217 -0.000016 3 C 0.000555 0.003387 -0.055790 0.000217 0.093329 -0.010568 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010568 -0.000292 5 H 0.001855 -0.000042 -0.006376 0.000399 -0.020986 -0.000564 6 C 0.397071 0.387645 -0.055790 0.000217 -0.018475 0.000187 7 H 0.474374 -0.024065 -0.006376 0.000399 0.000460 -0.000011 8 H -0.024065 0.471756 0.001083 -0.000016 0.000187 0.000000 9 C -0.006376 0.001083 5.303625 0.407699 0.438462 -0.044491 10 H 0.000399 -0.000016 0.407699 0.468801 -0.042402 -0.002380 11 C 0.000460 0.000187 0.438462 -0.042402 5.373157 0.387645 12 H -0.000011 0.000000 -0.044491 -0.002380 0.387645 0.471756 13 H -0.000005 -0.000011 -0.049722 0.002275 0.397071 -0.024065 14 C -0.020986 -0.010568 0.438462 -0.042402 -0.112849 0.003387 15 H 0.000958 -0.000564 -0.049722 0.002275 0.000555 -0.000042 16 H -0.000564 -0.000292 -0.044491 -0.002380 0.003387 -0.000062 13 14 15 16 1 C -0.006376 -0.055790 -0.006376 0.001083 2 H 0.000399 0.000217 0.000399 -0.000016 3 C -0.020986 -0.018475 0.000460 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000958 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093329 -0.020986 -0.010568 7 H -0.000005 -0.020986 0.000958 -0.000564 8 H -0.000011 -0.010568 -0.000564 -0.000292 9 C -0.049722 0.438462 -0.049722 -0.044491 10 H 0.002275 -0.042402 0.002275 -0.002380 11 C 0.397071 -0.112849 0.000555 0.003387 12 H -0.024065 0.003387 -0.000042 -0.000062 13 H 0.474374 0.000555 0.001855 -0.000042 14 C 0.000555 5.373157 0.397071 0.387645 15 H 0.001855 0.397071 0.474374 -0.024065 16 H -0.000042 0.387645 -0.024065 0.471756 Mulliken charges: 1 1 C -0.225006 2 H 0.207299 3 C -0.433402 4 H 0.218433 5 H 0.223822 6 C -0.433402 7 H 0.223822 8 H 0.218433 9 C -0.225006 10 H 0.207299 11 C -0.433402 12 H 0.218433 13 H 0.223822 14 C -0.433402 15 H 0.223822 16 H 0.218433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017706 3 C 0.008853 6 C 0.008853 9 C -0.017706 11 C 0.008853 14 C 0.008853 Electronic spatial extent (au): = 569.8837 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= -36.9102 YY= -44.3463 ZZ= -35.6410 XY= 2.0892 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0557 YY= -5.3805 ZZ= 3.3248 XY= 2.0892 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= -86.6086 YYYY= -404.1999 ZZZZ= -308.2203 XXXY= 3.8244 XXXZ= 0.0000 YYYX= 14.8252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6547 XXZZ= -68.8921 YYZZ= -111.4248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.4020 N-N= 2.317605576305D+02 E-N=-1.001862022530D+03 KE= 2.312271445042D+02 Symmetry AG KE= 7.470576966343D+01 Symmetry BG KE= 3.950883476977D+01 Symmetry AU KE= 4.131922722313D+01 Symmetry BU KE= 7.569331284783D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|DL2613|27-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||guess_opt_freq||0,1|C,1.2242747555,-0.7572624837,0.000 0000005|H,1.2373945689,-1.8330386662,0.0000000005|C,1.0049397647,-0.10 3801103,1.2061633892|H,1.1470686521,-0.6441827423,2.1256886964|H,1.234 2288728,0.9432030985,1.2782035284|C,1.0049397657,-0.103801103,-1.20616 33885|H,1.2342288737,0.9432030985,-1.2782035275|H,1.1470686537,-0.6441 827423,-2.1256886956|C,-1.2242747555,0.7572624837,-0.0000000005|H,-1.2 373945689,1.8330386662,-0.0000000005|C,-1.0049397657,0.103801103,1.206 1633885|H,-1.1470686537,0.6441827423,2.1256886956|H,-1.2342288737,-0.9 432030985,1.2782035275|C,-1.0049397647,0.103801103,-1.2061633892|H,-1. 2342288728,-0.9432030985,-1.2782035284|H,-1.1470686521,0.6441827423,-2 .1256886964||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193224|RMSD= 1.518e-009|RMSF=2.200e-005|Dipole=0.,0.,0.|Quadrupole=-4.326625,1.8547 108,2.4719142,0.7083058,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 27 16:06:03 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.chk" -------------- guess_opt_freq -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2242747555,-0.7572624837,0.0000000005 H,0,1.2373945689,-1.8330386662,0.0000000005 C,0,1.0049397647,-0.103801103,1.2061633892 H,0,1.1470686521,-0.6441827423,2.1256886964 H,0,1.2342288728,0.9432030985,1.2782035284 C,0,1.0049397657,-0.103801103,-1.2061633885 H,0,1.2342288737,0.9432030985,-1.2782035275 H,0,1.1470686537,-0.6441827423,-2.1256886956 C,0,-1.2242747555,0.7572624837,-0.0000000005 H,0,-1.2373945689,1.8330386662,-0.0000000005 C,0,-1.0049397657,0.103801103,1.2061633885 H,0,-1.1470686537,0.6441827423,2.1256886956 H,0,-1.2342288737,-0.9432030985,1.2782035275 C,0,-1.0049397647,0.103801103,-1.2061633892 H,0,-1.2342288728,-0.9432030985,-1.2782035284 H,0,-1.1470686521,0.6441827423,-2.1256886964 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(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8791 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1816 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1816 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4372 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.5064 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 67.5603 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 67.5603 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.0052 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8802 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 101.8515 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 113.8276 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 100.5442 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 96.4407 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 118.8802 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 119.0052 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 101.8515 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.8276 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 96.4407 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 100.5442 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 122.4372 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 67.5603 calculate D2E/DX2 analytically ! ! A21 A(1,9,14) 67.5603 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 118.1816 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 118.1816 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 120.5064 calculate D2E/DX2 analytically ! ! A25 A(3,11,9) 101.8515 calculate D2E/DX2 analytically ! ! A26 A(3,11,12) 100.5442 calculate D2E/DX2 analytically ! ! A27 A(3,11,13) 96.4407 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 119.0052 calculate D2E/DX2 analytically ! ! A29 A(9,11,13) 118.8802 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 113.8276 calculate D2E/DX2 analytically ! ! A31 A(6,14,9) 101.8515 calculate D2E/DX2 analytically ! ! A32 A(6,14,15) 96.4407 calculate D2E/DX2 analytically ! ! A33 A(6,14,16) 100.5442 calculate D2E/DX2 analytically ! ! A34 A(9,14,15) 118.8802 calculate D2E/DX2 analytically ! ! A35 A(9,14,16) 119.0052 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 113.8276 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0901 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5336 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.1872 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7338 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8227 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4565 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,4) 134.0085 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,5) -79.5479 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,11) 24.7312 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -164.5336 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -18.0901 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 91.1872 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) 35.8227 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,8) -177.7338 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,14) -68.4565 calculate D2E/DX2 analytically ! ! D16 D(9,1,6,7) 79.5479 calculate D2E/DX2 analytically ! ! D17 D(9,1,6,8) -134.0085 calculate D2E/DX2 analytically ! ! D18 D(9,1,6,14) -24.7312 calculate D2E/DX2 analytically ! ! D19 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,9,11) 69.9432 calculate D2E/DX2 analytically ! ! D21 D(2,1,9,14) -69.9432 calculate D2E/DX2 analytically ! ! D22 D(3,1,9,10) 69.9432 calculate D2E/DX2 analytically ! ! D23 D(3,1,9,11) -40.1136 calculate D2E/DX2 analytically ! ! D24 D(3,1,9,14) 180.0 calculate D2E/DX2 analytically ! ! D25 D(6,1,9,10) -69.9432 calculate D2E/DX2 analytically ! ! D26 D(6,1,9,11) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,1,9,14) 40.1136 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) -54.9685 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,12) -177.8581 calculate D2E/DX2 analytically ! ! D30 D(1,3,11,13) 66.3854 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,9) -177.8581 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) 59.2524 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,13) -56.5041 calculate D2E/DX2 analytically ! ! D34 D(5,3,11,9) 66.3854 calculate D2E/DX2 analytically ! ! D35 D(5,3,11,12) -56.5041 calculate D2E/DX2 analytically ! ! D36 D(5,3,11,13) -172.2606 calculate D2E/DX2 analytically ! ! D37 D(1,6,14,9) 54.9685 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,15) -66.3854 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,16) 177.8581 calculate D2E/DX2 analytically ! ! D40 D(7,6,14,9) -66.3854 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,15) 172.2606 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,16) 56.5041 calculate D2E/DX2 analytically ! ! D43 D(8,6,14,9) 177.8581 calculate D2E/DX2 analytically ! ! D44 D(8,6,14,15) 56.5041 calculate D2E/DX2 analytically ! ! D45 D(8,6,14,16) -59.2524 calculate D2E/DX2 analytically ! ! D46 D(1,9,11,3) 24.7312 calculate D2E/DX2 analytically ! ! D47 D(1,9,11,12) 134.0085 calculate D2E/DX2 analytically ! ! D48 D(1,9,11,13) -79.5479 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,3) -91.1872 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,12) 18.0901 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,13) 164.5336 calculate D2E/DX2 analytically ! ! D52 D(14,9,11,3) 68.4565 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,12) 177.7338 calculate D2E/DX2 analytically ! ! D54 D(14,9,11,13) -35.8227 calculate D2E/DX2 analytically ! ! D55 D(1,9,14,6) -24.7312 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,15) 79.5479 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,16) -134.0085 calculate D2E/DX2 analytically ! ! D58 D(10,9,14,6) 91.1872 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,15) -164.5336 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,16) -18.0901 calculate D2E/DX2 analytically ! ! D61 D(11,9,14,6) -68.4565 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,15) 35.8227 calculate D2E/DX2 analytically ! ! D63 D(11,9,14,16) -177.7338 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 1.224275 -0.757262 0.000000 2 1 0 1.237395 -1.833039 0.000000 3 6 0 1.004940 -0.103801 1.206163 4 1 0 1.147069 -0.644183 2.125689 5 1 0 1.234229 0.943203 1.278204 6 6 0 1.004940 -0.103801 -1.206163 7 1 0 1.234229 0.943203 -1.278204 8 1 0 1.147069 -0.644183 -2.125689 9 6 0 -1.224275 0.757262 0.000000 10 1 0 -1.237395 1.833039 0.000000 11 6 0 -1.004940 0.103801 1.206163 12 1 0 -1.147069 0.644183 2.125689 13 1 0 -1.234229 -0.943203 1.278204 14 6 0 -1.004940 0.103801 -1.206163 15 1 0 -1.234229 -0.943203 -1.278204 16 1 0 -1.147069 0.644183 -2.125689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389226 2.121115 0.000000 4 H 2.130094 2.437230 1.075983 0.000000 5 H 2.127319 3.056359 1.074235 1.801561 0.000000 6 C 1.389226 2.121115 2.412327 3.378380 2.705711 7 H 2.127319 3.056359 2.705711 3.756843 2.556407 8 H 2.130094 2.437230 3.378380 4.251377 3.756843 9 C 2.879094 3.573440 2.676875 3.479349 2.777160 10 H 3.573440 4.423201 3.199100 4.042381 2.921392 11 C 2.676875 3.199100 2.020573 2.456857 2.392418 12 H 3.479349 4.042381 2.456857 2.631150 2.545235 13 H 2.777160 2.921392 2.392418 2.545235 3.106737 14 C 2.676875 3.199100 3.146750 4.036317 3.448268 15 H 2.777160 2.921392 3.448268 4.164910 4.023311 16 H 3.479349 4.042381 4.036317 4.999716 4.164910 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075983 1.801561 0.000000 9 C 2.676875 2.777160 3.479349 0.000000 10 H 3.199100 2.921392 4.042381 1.075856 0.000000 11 C 3.146750 3.448268 4.036317 1.389226 2.121115 12 H 4.036317 4.164910 4.999716 2.130094 2.437230 13 H 3.448268 4.023311 4.164910 2.127319 3.056359 14 C 2.020573 2.392418 2.456857 1.389226 2.121115 15 H 2.392418 3.106737 2.545235 2.127319 3.056359 16 H 2.456857 2.545235 2.631150 2.130094 2.437230 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074235 1.801561 0.000000 14 C 2.412327 3.378380 2.705711 0.000000 15 H 2.705711 3.756843 2.556407 1.074235 0.000000 16 H 3.378380 4.251377 3.756843 1.075983 1.801561 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 0.265269 1.414895 0.000000 2 1 0 1.264058 1.814755 0.000000 3 6 0 -0.265269 0.974839 1.206163 4 1 0 0.187604 1.302130 2.125689 5 1 0 -1.324562 0.811472 1.278204 6 6 0 -0.265269 0.974839 -1.206163 7 1 0 -1.324562 0.811472 -1.278204 8 1 0 0.187604 1.302130 -2.125689 9 6 0 -0.265269 -1.414895 0.000000 10 1 0 -1.264058 -1.814755 0.000000 11 6 0 0.265269 -0.974839 1.206163 12 1 0 -0.187604 -1.302130 2.125689 13 1 0 1.324562 -0.811472 1.278204 14 6 0 0.265269 -0.974839 -1.206163 15 1 0 1.324562 -0.811472 -1.278204 16 1 0 -0.187604 -1.302130 -2.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906985 4.0336412 2.4716403 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 231.7605576305 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\guess_opt_freq.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) = -231.619322357 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in 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= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.77D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.06D-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= 6.38D-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 2.48D-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= 1.94D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03227 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63084 -0.60686 Alpha occ. eigenvalues -- -0.57226 -0.52888 -0.50790 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14419 0.20672 0.28000 0.28795 0.30968 Alpha virt. eigenvalues -- 0.32784 0.33099 0.34104 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41874 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98261 1.06959 1.07135 Alpha virt. eigenvalues -- 1.07494 1.09162 1.12118 1.14691 1.20031 Alpha virt. eigenvalues -- 1.26121 1.28954 1.29571 1.31546 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38371 1.40633 1.41959 1.43376 Alpha virt. eigenvalues -- 1.45975 1.48841 1.61263 1.62760 1.67694 Alpha virt. eigenvalues -- 1.77712 1.95833 2.00068 2.28261 2.30792 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303625 0.407699 0.438462 -0.044491 -0.049722 0.438462 2 H 0.407699 0.468801 -0.042402 -0.002380 0.002275 -0.042402 3 C 0.438462 -0.042402 5.373157 0.387645 0.397071 -0.112849 4 H -0.044491 -0.002380 0.387645 0.471756 -0.024065 0.003387 5 H -0.049722 0.002275 0.397071 -0.024065 0.474374 0.000555 6 C 0.438462 -0.042402 -0.112849 0.003387 0.000555 5.373157 7 H -0.049722 0.002275 0.000555 -0.000042 0.001855 0.397071 8 H -0.044491 -0.002380 0.003387 -0.000062 -0.000042 0.387645 9 C -0.052662 0.000010 -0.055790 0.001083 -0.006376 -0.055790 10 H 0.000010 0.000004 0.000217 -0.000016 0.000399 0.000217 11 C -0.055790 0.000217 0.093329 -0.010568 -0.020986 -0.018475 12 H 0.001083 -0.000016 -0.010568 -0.000292 -0.000564 0.000187 13 H -0.006376 0.000399 -0.020986 -0.000564 0.000958 0.000460 14 C -0.055790 0.000217 -0.018475 0.000187 0.000460 0.093329 15 H -0.006376 0.000399 0.000460 -0.000011 -0.000005 -0.020986 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010568 7 8 9 10 11 12 1 C -0.049722 -0.044491 -0.052662 0.000010 -0.055790 0.001083 2 H 0.002275 -0.002380 0.000010 0.000004 0.000217 -0.000016 3 C 0.000555 0.003387 -0.055790 0.000217 0.093329 -0.010568 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010568 -0.000292 5 H 0.001855 -0.000042 -0.006376 0.000399 -0.020986 -0.000564 6 C 0.397071 0.387645 -0.055790 0.000217 -0.018475 0.000187 7 H 0.474374 -0.024065 -0.006376 0.000399 0.000460 -0.000011 8 H -0.024065 0.471756 0.001083 -0.000016 0.000187 0.000000 9 C -0.006376 0.001083 5.303625 0.407699 0.438462 -0.044491 10 H 0.000399 -0.000016 0.407699 0.468801 -0.042402 -0.002380 11 C 0.000460 0.000187 0.438462 -0.042402 5.373157 0.387645 12 H -0.000011 0.000000 -0.044491 -0.002380 0.387645 0.471756 13 H -0.000005 -0.000011 -0.049722 0.002275 0.397071 -0.024065 14 C -0.020986 -0.010568 0.438462 -0.042402 -0.112849 0.003387 15 H 0.000958 -0.000564 -0.049722 0.002275 0.000555 -0.000042 16 H -0.000564 -0.000292 -0.044491 -0.002380 0.003387 -0.000062 13 14 15 16 1 C -0.006376 -0.055790 -0.006376 0.001083 2 H 0.000399 0.000217 0.000399 -0.000016 3 C -0.020986 -0.018475 0.000460 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000958 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093329 -0.020986 -0.010568 7 H -0.000005 -0.020986 0.000958 -0.000564 8 H -0.000011 -0.010568 -0.000564 -0.000292 9 C -0.049722 0.438462 -0.049722 -0.044491 10 H 0.002275 -0.042402 0.002275 -0.002380 11 C 0.397071 -0.112849 0.000555 0.003387 12 H -0.024065 0.003387 -0.000042 -0.000062 13 H 0.474374 0.000555 0.001855 -0.000042 14 C 0.000555 5.373157 0.397071 0.387645 15 H 0.001855 0.397071 0.474374 -0.024065 16 H -0.000042 0.387645 -0.024065 0.471756 Mulliken charges: 1 1 C -0.225006 2 H 0.207299 3 C -0.433402 4 H 0.218433 5 H 0.223822 6 C -0.433402 7 H 0.223822 8 H 0.218433 9 C -0.225006 10 H 0.207299 11 C -0.433402 12 H 0.218433 13 H 0.223822 14 C -0.433402 15 H 0.223822 16 H 0.218433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017706 3 C 0.008853 6 C 0.008853 9 C -0.017706 11 C 0.008853 14 C 0.008853 APT charges: 1 1 C -0.212449 2 H 0.027437 3 C 0.084187 4 H 0.018009 5 H -0.009690 6 C 0.084187 7 H -0.009690 8 H 0.018009 9 C -0.212449 10 H 0.027437 11 C 0.084187 12 H 0.018009 13 H -0.009690 14 C 0.084187 15 H -0.009690 16 H 0.018009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185012 3 C 0.092506 6 C 0.092506 9 C -0.185012 11 C 0.092506 14 C 0.092506 Electronic spatial extent (au): = 569.8837 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= -36.9102 YY= -44.3463 ZZ= -35.6410 XY= 2.0892 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0557 YY= -5.3805 ZZ= 3.3248 XY= 2.0892 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= -86.6086 YYYY= -404.1999 ZZZZ= -308.2203 XXXY= 3.8244 XXXZ= 0.0000 YYYX= 14.8252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6547 XXZZ= -68.8921 YYZZ= -111.4248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.4020 N-N= 2.317605576305D+02 E-N=-1.001862022540D+03 KE= 2.312271445063D+02 Symmetry AG KE= 7.470576966468D+01 Symmetry BG KE= 3.950883476921D+01 Symmetry AU KE= 4.131922722260D+01 Symmetry BU KE= 7.569331284984D+01 Exact polarizability: 49.670 5.669 64.253 0.000 0.000 70.939 Approx polarizability: 45.756 7.232 63.992 0.000 0.000 69.192 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 --- -817.7321 -5.2108 -2.9534 -1.0743 -0.0008 0.0022 Low frequencies --- 0.0051 209.4386 396.0026 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4507567 8.0512120 2.5559787 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000006 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 -- -817.7321 209.4386 396.0026 Red. masses -- 9.8879 2.2190 6.7667 Frc consts -- 3.8956 0.0573 0.6252 IR Inten -- 5.8521 1.5764 0.0000 Raman Activ -- 0.0000 0.0000 16.9371 Depolar (P) -- 0.0000 0.0000 0.3835 Depolar (U) -- 0.0000 0.0000 0.5544 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 1 0.04 0.00 0.02 0.33 0.02 -0.05 -0.02 0.25 0.01 5 1 0.05 -0.20 -0.05 0.15 0.17 0.20 -0.01 0.16 -0.02 6 6 0.06 -0.43 -0.07 -0.15 -0.04 0.03 -0.05 0.33 0.00 7 1 -0.05 0.20 -0.05 -0.15 -0.17 0.20 -0.01 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 1 -0.04 0.00 0.02 -0.33 -0.02 -0.05 0.02 -0.25 0.01 13 1 -0.05 0.20 -0.05 -0.15 -0.17 0.20 0.01 -0.16 -0.02 14 6 -0.06 0.43 -0.07 0.15 0.04 0.03 0.05 -0.33 0.00 15 1 0.05 -0.20 -0.05 0.15 0.17 0.20 0.01 -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 -- 419.1953 421.9992 497.0390 Red. masses -- 4.3763 1.9982 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3734 0.0000 Raman Activ -- 17.2237 0.0000 3.8731 Depolar (P) -- 0.7500 0.7500 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 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 1 0.05 0.16 0.14 -0.16 -0.02 0.02 0.28 0.06 -0.04 5 1 -0.05 0.26 0.23 -0.09 0.18 -0.24 0.08 0.03 0.36 6 6 0.04 -0.20 0.17 -0.06 0.05 0.05 0.06 0.00 -0.09 7 1 0.05 -0.26 0.23 -0.09 0.18 0.24 0.08 0.03 -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 1 0.05 0.16 -0.14 -0.16 -0.02 -0.02 -0.28 -0.06 -0.04 13 1 -0.05 0.26 -0.23 -0.09 0.18 0.24 -0.08 -0.03 0.36 14 6 0.04 -0.20 -0.17 -0.06 0.05 -0.05 -0.06 0.00 -0.09 15 1 0.05 -0.26 -0.23 -0.09 0.18 -0.24 -0.08 -0.03 -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 -- 527.9597 574.6763 876.2014 Red. masses -- 1.5777 2.6368 1.6030 Frc consts -- 0.2591 0.5131 0.7251 IR Inten -- 1.2868 0.0000 171.7827 Raman Activ -- 0.0000 36.2042 0.0000 Depolar (P) -- 0.0000 0.7495 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 1 0.24 0.00 -0.03 -0.02 -0.06 0.01 0.12 -0.36 0.03 5 1 -0.01 0.19 0.27 0.09 -0.11 -0.11 -0.03 0.14 0.03 6 6 0.00 0.05 -0.07 0.09 -0.06 0.05 -0.01 -0.04 0.02 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 1 0.24 0.00 0.03 0.02 0.06 0.01 0.12 -0.36 -0.03 13 1 -0.01 0.19 -0.27 -0.09 0.11 -0.11 -0.03 0.14 -0.03 14 6 0.00 0.05 0.07 -0.09 0.06 0.05 -0.01 -0.04 -0.02 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 -- 876.7276 905.2770 909.6481 Red. masses -- 1.3914 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5581 IR Inten -- 0.0000 30.1261 0.0000 Raman Activ -- 9.7569 0.0000 0.7390 Depolar (P) -- 0.7221 0.7394 0.7500 Depolar (U) -- 0.8386 0.8502 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 1 -0.16 0.31 0.02 0.17 -0.42 0.02 -0.26 0.20 0.11 5 1 0.04 -0.14 -0.06 0.05 -0.18 0.03 0.08 -0.29 -0.20 6 6 0.02 0.01 -0.04 -0.01 0.02 -0.04 -0.04 -0.02 0.03 7 1 0.04 -0.14 0.06 -0.05 0.18 0.03 -0.08 0.29 -0.20 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 1 0.16 -0.31 0.02 -0.17 0.42 0.02 -0.26 0.20 -0.11 13 1 -0.04 0.14 -0.06 -0.05 0.18 0.03 0.08 -0.29 0.20 14 6 -0.02 -0.01 -0.04 0.01 -0.02 -0.04 -0.04 -0.02 -0.03 15 1 -0.04 0.14 0.06 0.05 -0.18 0.03 -0.08 0.29 0.20 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 -- 1019.1308 1087.2577 1097.2297 Red. masses -- 1.2972 1.9464 1.2734 Frc consts -- 0.7938 1.3557 0.9033 IR Inten -- 3.4956 0.0000 38.4673 Raman Activ -- 0.0000 36.3972 0.0000 Depolar (P) -- 0.0000 0.1282 0.7500 Depolar (U) -- 0.0000 0.2272 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 1 0.23 -0.01 -0.15 -0.28 0.14 0.22 0.20 -0.11 -0.14 5 1 -0.10 0.24 0.29 -0.01 0.02 -0.09 -0.05 0.24 0.08 6 6 0.08 0.00 -0.01 0.02 -0.03 -0.12 -0.02 -0.01 0.06 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 1 -0.23 0.01 -0.15 0.28 -0.14 0.22 0.20 -0.11 0.14 13 1 0.10 -0.24 0.29 0.01 -0.02 -0.09 -0.05 0.24 -0.08 14 6 -0.08 0.00 -0.01 -0.02 0.03 -0.12 -0.02 -0.01 -0.06 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 -- 1107.4456 1135.4171 1137.2747 Red. masses -- 1.0524 1.7016 1.0260 Frc consts -- 0.7605 1.2925 0.7819 IR Inten -- 0.0000 4.2964 2.7689 Raman Activ -- 3.5510 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 1 -0.10 -0.26 0.16 0.09 0.31 -0.26 -0.05 -0.24 0.12 5 1 -0.03 0.23 -0.25 0.04 -0.04 0.02 -0.08 0.35 -0.18 6 6 -0.03 -0.01 0.01 0.02 -0.02 0.11 0.01 -0.01 0.01 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 1 -0.10 -0.26 -0.16 0.09 0.31 0.26 0.05 0.24 0.12 13 1 -0.03 0.23 0.25 0.04 -0.04 -0.02 0.08 -0.35 -0.18 14 6 -0.03 -0.01 -0.01 0.02 -0.02 -0.11 -0.01 0.01 0.01 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 -- 1164.9627 1221.9510 1247.2999 Red. masses -- 1.2570 1.1709 1.2330 Frc consts -- 1.0051 1.0301 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9615 12.5493 7.7190 Depolar (P) -- 0.6647 0.0858 0.7500 Depolar (U) -- 0.7986 0.1581 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 0.19 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 1 0.00 -0.40 0.20 0.01 0.04 -0.02 0.09 -0.34 0.06 5 1 0.01 -0.16 0.01 0.12 -0.43 -0.03 0.05 -0.33 0.05 6 6 -0.02 0.03 -0.06 0.04 0.03 0.03 0.02 -0.07 -0.01 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 -0.19 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 1 0.00 0.40 0.20 -0.01 -0.04 -0.02 0.09 -0.34 -0.06 13 1 -0.01 0.16 0.01 -0.12 0.43 -0.03 0.05 -0.33 -0.05 14 6 0.02 -0.03 -0.06 -0.04 -0.03 0.03 0.02 -0.07 0.01 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 -- 1267.0671 1368.0001 1391.5468 Red. masses -- 1.3423 1.4596 1.8723 Frc consts -- 1.2697 1.6094 2.1361 IR Inten -- 6.2145 2.9376 0.0000 Raman Activ -- 0.0000 0.0000 23.8692 Depolar (P) -- 0.0000 0.2104 0.2106 Depolar (U) -- 0.0000 0.3477 0.3479 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 1 -0.14 0.23 0.03 0.02 0.14 -0.09 -0.06 -0.12 0.10 5 1 -0.07 0.40 -0.08 0.02 0.19 -0.19 0.03 0.19 -0.39 6 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 0.08 0.03 0.01 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 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 0.06 0.12 0.10 13 1 -0.07 0.40 0.08 -0.02 -0.19 -0.19 -0.03 -0.19 -0.39 14 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 -0.08 -0.03 0.01 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 -- 1412.0276 1414.4101 1575.2926 Red. masses -- 1.3652 1.9619 1.4002 Frc consts -- 1.6037 2.3125 2.0471 IR Inten -- 0.0000 1.1763 4.9074 Raman Activ -- 26.1166 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 1 -0.06 0.04 0.03 0.01 0.21 -0.09 0.21 0.12 -0.19 5 1 -0.04 -0.07 0.20 -0.04 -0.12 0.38 -0.03 0.00 -0.14 6 6 0.05 0.03 0.05 -0.08 -0.05 -0.03 0.02 0.02 -0.01 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 1 -0.06 0.04 -0.03 0.01 0.21 0.09 -0.21 -0.12 -0.19 13 1 -0.04 -0.07 -0.20 -0.04 -0.12 -0.38 0.03 0.00 -0.14 14 6 0.05 0.03 -0.05 -0.08 -0.05 0.03 -0.02 -0.02 -0.01 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 -- 1605.9597 1677.7195 1679.4142 Red. masses -- 1.2436 1.4330 1.2233 Frc consts -- 1.8897 2.3764 2.0329 IR Inten -- 0.0000 0.1992 11.4952 Raman Activ -- 18.2917 0.0000 0.0000 Depolar (P) -- 0.7500 0.7450 0.0000 Depolar (U) -- 0.8571 0.8538 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 1 -0.29 -0.07 0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 5 1 0.01 0.08 0.26 0.03 0.11 0.34 -0.04 -0.07 -0.33 6 6 -0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 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 1 -0.29 -0.07 -0.19 0.29 -0.01 0.08 0.32 0.07 0.15 13 1 0.01 0.08 -0.26 -0.03 -0.11 0.34 -0.04 -0.07 0.33 14 6 -0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 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 -- 1680.6704 1732.1010 3299.2330 Red. masses -- 1.2187 2.5195 1.0605 Frc consts -- 2.0282 4.4536 6.8010 IR Inten -- 0.0000 0.0000 19.0080 Raman Activ -- 18.7588 3.3361 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 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 0.12 -0.01 0.00 0.03 4 1 -0.33 -0.06 0.15 0.22 0.03 -0.02 -0.16 -0.11 -0.32 5 1 0.05 0.07 0.32 -0.06 -0.04 -0.32 0.25 0.05 -0.01 6 6 0.03 0.01 0.06 0.03 0.02 0.12 -0.01 0.00 -0.03 7 1 0.05 0.07 -0.32 0.06 0.04 -0.32 0.25 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 -0.12 -0.01 0.00 -0.03 12 1 0.33 0.06 0.15 0.22 0.03 0.02 -0.16 -0.11 0.32 13 1 -0.05 -0.07 0.32 -0.06 -0.04 0.32 0.25 0.05 0.01 14 6 -0.03 -0.01 0.06 0.03 0.02 -0.12 -0.01 0.00 0.03 15 1 -0.05 -0.07 -0.32 0.06 0.04 0.32 0.25 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 -- 3299.7352 3304.0132 3306.1041 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7927 6.8401 6.8075 IR Inten -- 0.0000 0.0000 42.1400 Raman Activ -- 48.6020 148.1443 0.0000 Depolar (P) -- 0.7500 0.2716 0.1554 Depolar (U) -- 0.8571 0.4271 0.2689 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 1 0.17 0.11 0.32 0.15 0.10 0.29 -0.16 -0.11 -0.31 5 1 -0.32 -0.06 0.01 -0.23 -0.04 0.01 0.33 0.06 -0.02 6 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.02 0.00 0.03 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 1 0.17 0.11 -0.32 -0.15 -0.10 0.29 0.16 0.11 -0.31 13 1 -0.32 -0.06 -0.01 0.23 0.04 0.01 -0.33 -0.06 -0.02 14 6 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 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 -- 3316.8319 3319.4379 3372.5937 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0502 7.0342 7.4698 IR Inten -- 26.6396 0.0000 6.2388 Raman Activ -- 0.0000 320.8566 0.0000 Depolar (P) -- 0.7500 0.1406 0.7471 Depolar (U) -- 0.8571 0.2466 0.8552 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 1 0.04 0.02 0.08 -0.06 -0.04 -0.12 -0.14 -0.10 -0.29 5 1 -0.21 -0.04 0.01 0.26 0.05 -0.02 -0.36 -0.06 0.03 6 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 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 -0.08 -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 1 0.04 0.02 -0.08 0.06 0.04 -0.12 0.14 0.10 -0.29 13 1 -0.21 -0.04 -0.01 -0.26 -0.05 -0.02 0.36 0.06 0.03 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 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 0.08 0.06 0.04 0.12 -0.14 -0.10 -0.29 40 41 42 AG BG BU Frequencies -- 3378.2128 3378.5880 3383.0998 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4893 7.5000 IR Inten -- 0.0000 0.0000 43.2674 Raman Activ -- 124.7944 93.2724 0.0000 Depolar (P) -- 0.6439 0.7500 0.7500 Depolar (U) -- 0.7834 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 1 0.14 0.10 0.28 0.13 0.10 0.28 -0.13 -0.09 -0.27 5 1 0.35 0.06 -0.03 0.37 0.06 -0.03 -0.36 -0.06 0.03 6 6 -0.04 -0.01 0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 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 1 -0.14 -0.10 0.28 0.13 0.10 -0.28 -0.13 -0.09 0.27 13 1 -0.35 -0.06 -0.03 0.37 0.06 0.03 -0.36 -0.06 -0.03 14 6 0.04 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12998 447.42235 730.17955 X -0.02256 0.00000 0.99975 Y 0.99975 0.00000 0.02256 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59070 4.03364 2.47164 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.3 (Joules/Mol) 95.77301 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.34 569.76 603.13 607.16 715.13 (Kelvin) 759.62 826.83 1260.66 1261.41 1302.49 1308.78 1466.30 1564.32 1578.67 1593.37 1633.61 1636.28 1676.12 1758.11 1794.58 1823.02 1968.24 2002.12 2031.59 2035.02 2266.49 2310.61 2413.86 2416.30 2418.11 2492.10 4746.85 4747.58 4753.73 4756.74 4772.18 4775.92 4852.40 4860.49 4861.03 4867.52 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124772 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.494550 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 71.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.359 14.887 7.780 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.977 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 0.495 Q Log10(Q) Ln(Q) Total Bot 0.406358D-57 -57.391091 -132.147871 Total V=0 0.647033D+13 12.810926 29.498248 Vib (Bot) 0.216747D-69 -69.664047 -160.407395 Vib (Bot) 1 0.948540D+00 -0.022944 -0.052831 Vib (Bot) 2 0.451402D+00 -0.345437 -0.795397 Vib (Bot) 3 0.419130D+00 -0.377651 -0.869574 Vib (Bot) 4 0.415453D+00 -0.381478 -0.878386 Vib (Bot) 5 0.331532D+00 -0.479474 -1.104030 Vib (Bot) 6 0.303494D+00 -0.517850 -1.192393 Vib (Bot) 7 0.266574D+00 -0.574182 -1.322103 Vib (V=0) 0.345120D+01 0.537971 1.238723 Vib (V=0) 1 0.157225D+01 0.196523 0.452510 Vib (V=0) 2 0.117362D+01 0.069527 0.160093 Vib (V=0) 3 0.115243D+01 0.061616 0.141876 Vib (V=0) 4 0.115008D+01 0.060727 0.139830 Vib (V=0) 5 0.109993D+01 0.041364 0.095245 Vib (V=0) 6 0.108490D+01 0.035390 0.081488 Vib (V=0) 7 0.106662D+01 0.028011 0.064498 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641443D+05 4.807158 11.068891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067293 -0.000042481 0.000000000 2 1 0.000031315 -0.000002443 0.000000000 3 6 -0.000024642 -0.000006221 0.000021433 4 1 0.000028757 0.000011923 0.000007870 5 1 0.000002150 0.000002375 0.000001939 6 6 -0.000024642 -0.000006221 -0.000021433 7 1 0.000002150 0.000002375 -0.000001939 8 1 0.000028757 0.000011923 -0.000007870 9 6 0.000067293 0.000042481 0.000000000 10 1 -0.000031315 0.000002443 0.000000000 11 6 0.000024642 0.000006221 0.000021433 12 1 -0.000028757 -0.000011923 0.000007870 13 1 -0.000002150 -0.000002375 0.000001939 14 6 0.000024642 0.000006221 -0.000021433 15 1 -0.000002150 -0.000002375 -0.000001939 16 1 -0.000028757 -0.000011923 -0.000007870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067293 RMS 0.000022004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030661 RMS 0.000009178 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 --- -0.06442 0.00415 0.01021 0.01239 0.01443 Eigenvalues --- 0.01724 0.02344 0.02420 0.02505 0.02720 Eigenvalues --- 0.03726 0.03767 0.04215 0.04416 0.04601 Eigenvalues --- 0.05646 0.05659 0.06342 0.06508 0.06549 Eigenvalues --- 0.06829 0.07233 0.07472 0.08403 0.08562 Eigenvalues --- 0.10148 0.11126 0.13096 0.34031 0.38701 Eigenvalues --- 0.38890 0.39044 0.39131 0.39180 0.39229 Eigenvalues --- 0.39618 0.39687 0.39790 0.39813 0.43704 Eigenvalues --- 0.46064 0.50779 Eigenvectors required to have negative eigenvalues: R10 R7 R12 R2 R13 1 0.52339 -0.52339 0.14153 0.14153 -0.14153 R3 D16 D56 D48 D8 1 -0.14153 -0.10887 -0.10887 -0.10887 -0.10887 Angle between quadratic step and forces= 45.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021057 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.38D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62526 0.00003 0.00000 0.00008 0.00008 2.62534 R3 2.62526 0.00003 0.00000 0.00008 0.00008 2.62534 R4 5.44070 0.00000 0.00000 -0.00015 -0.00015 5.44054 R5 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R6 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R7 3.81833 0.00000 0.00000 -0.00027 -0.00027 3.81806 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R10 3.81833 0.00000 0.00000 -0.00027 -0.00027 3.81806 R11 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R12 2.62526 0.00003 0.00000 0.00008 0.00008 2.62534 R13 2.62526 0.00003 0.00000 0.00008 0.00008 2.62534 R14 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R15 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 2.06266 0.00000 0.00000 0.00017 0.00017 2.06283 A2 2.06266 0.00000 0.00000 0.00017 0.00017 2.06283 A3 2.13693 0.00001 0.00000 0.00074 0.00074 2.13767 A4 2.10323 0.00000 0.00000 -0.00009 -0.00009 2.10314 A5 1.17915 0.00000 0.00000 -0.00003 -0.00003 1.17911 A6 1.17915 0.00000 0.00000 -0.00003 -0.00003 1.17911 A7 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A8 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A9 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A10 1.98667 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A11 1.75483 0.00001 0.00000 0.00046 0.00046 1.75528 A12 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A13 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A14 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A15 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A16 1.98667 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A17 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A18 1.75483 0.00001 0.00000 0.00046 0.00046 1.75528 A19 2.13693 0.00001 0.00000 0.00074 0.00074 2.13767 A20 1.17915 0.00000 0.00000 -0.00003 -0.00003 1.17911 A21 1.17915 0.00000 0.00000 -0.00003 -0.00003 1.17911 A22 2.06266 0.00000 0.00000 0.00017 0.00017 2.06283 A23 2.06266 0.00000 0.00000 0.00017 0.00017 2.06283 A24 2.10323 0.00000 0.00000 -0.00009 -0.00009 2.10314 A25 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A26 1.75483 0.00001 0.00000 0.00046 0.00046 1.75528 A27 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A28 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A29 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A30 1.98667 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A31 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A32 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A33 1.75483 0.00001 0.00000 0.00046 0.00046 1.75528 A34 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A35 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A36 1.98667 -0.00001 0.00000 -0.00015 -0.00015 1.98651 D1 0.31573 0.00000 0.00000 -0.00017 -0.00017 0.31556 D2 2.87165 -0.00001 0.00000 -0.00062 -0.00062 2.87103 D3 -1.59152 -0.00001 0.00000 -0.00073 -0.00073 -1.59224 D4 3.10204 0.00002 0.00000 0.00064 0.00064 3.10268 D5 -0.62522 0.00001 0.00000 0.00019 0.00019 -0.62503 D6 1.19479 0.00001 0.00000 0.00008 0.00008 1.19487 D7 2.33889 0.00002 0.00000 0.00063 0.00063 2.33952 D8 -1.38837 0.00001 0.00000 0.00018 0.00018 -1.38819 D9 0.43164 0.00000 0.00000 0.00007 0.00007 0.43172 D10 -2.87165 0.00001 0.00000 0.00062 0.00062 -2.87103 D11 -0.31573 0.00000 0.00000 0.00017 0.00017 -0.31556 D12 1.59152 0.00001 0.00000 0.00073 0.00073 1.59224 D13 0.62522 -0.00001 0.00000 -0.00019 -0.00019 0.62503 D14 -3.10204 -0.00002 0.00000 -0.00064 -0.00064 -3.10268 D15 -1.19479 -0.00001 0.00000 -0.00008 -0.00008 -1.19487 D16 1.38837 -0.00001 0.00000 -0.00018 -0.00018 1.38819 D17 -2.33889 -0.00002 0.00000 -0.00063 -0.00063 -2.33952 D18 -0.43164 0.00000 0.00000 -0.00007 -0.00007 -0.43172 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.22074 0.00000 0.00000 -0.00003 -0.00003 1.22071 D21 -1.22074 0.00000 0.00000 0.00003 0.00003 -1.22071 D22 1.22074 0.00000 0.00000 -0.00003 -0.00003 1.22071 D23 -0.70011 0.00000 0.00000 -0.00007 -0.00007 -0.70018 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.22074 0.00000 0.00000 0.00003 0.00003 -1.22071 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 0.70011 0.00000 0.00000 0.00007 0.00007 0.70018 D28 -0.95938 0.00000 0.00000 -0.00012 -0.00012 -0.95950 D29 -3.10421 0.00000 0.00000 -0.00033 -0.00033 -3.10453 D30 1.15864 0.00000 0.00000 -0.00025 -0.00025 1.15839 D31 -3.10421 0.00000 0.00000 -0.00033 -0.00033 -3.10453 D32 1.03415 -0.00001 0.00000 -0.00053 -0.00053 1.03362 D33 -0.98618 0.00000 0.00000 -0.00046 -0.00046 -0.98664 D34 1.15864 0.00000 0.00000 -0.00025 -0.00025 1.15839 D35 -0.98618 0.00000 0.00000 -0.00046 -0.00046 -0.98664 D36 -3.00651 0.00000 0.00000 -0.00038 -0.00038 -3.00690 D37 0.95938 0.00000 0.00000 0.00012 0.00012 0.95950 D38 -1.15864 0.00000 0.00000 0.00025 0.00025 -1.15839 D39 3.10421 0.00000 0.00000 0.00033 0.00033 3.10453 D40 -1.15864 0.00000 0.00000 0.00025 0.00025 -1.15839 D41 3.00651 0.00000 0.00000 0.00038 0.00038 3.00690 D42 0.98618 0.00000 0.00000 0.00046 0.00046 0.98664 D43 3.10421 0.00000 0.00000 0.00033 0.00033 3.10453 D44 0.98618 0.00000 0.00000 0.00046 0.00046 0.98664 D45 -1.03415 0.00001 0.00000 0.00053 0.00053 -1.03362 D46 0.43164 0.00000 0.00000 0.00007 0.00007 0.43172 D47 2.33889 0.00002 0.00000 0.00063 0.00063 2.33952 D48 -1.38837 0.00001 0.00000 0.00018 0.00018 -1.38819 D49 -1.59152 -0.00001 0.00000 -0.00073 -0.00073 -1.59224 D50 0.31573 0.00000 0.00000 -0.00017 -0.00017 0.31556 D51 2.87165 -0.00001 0.00000 -0.00062 -0.00062 2.87103 D52 1.19479 0.00001 0.00000 0.00008 0.00008 1.19487 D53 3.10204 0.00002 0.00000 0.00064 0.00064 3.10268 D54 -0.62522 0.00001 0.00000 0.00019 0.00019 -0.62503 D55 -0.43164 0.00000 0.00000 -0.00007 -0.00007 -0.43172 D56 1.38837 -0.00001 0.00000 -0.00018 -0.00018 1.38819 D57 -2.33889 -0.00002 0.00000 -0.00063 -0.00063 -2.33952 D58 1.59152 0.00001 0.00000 0.00073 0.00073 1.59224 D59 -2.87165 0.00001 0.00000 0.00062 0.00062 -2.87103 D60 -0.31573 0.00000 0.00000 0.00017 0.00017 -0.31556 D61 -1.19479 -0.00001 0.00000 -0.00008 -0.00008 -1.19487 D62 0.62522 -0.00001 0.00000 -0.00019 -0.00019 0.62503 D63 -3.10204 -0.00002 0.00000 -0.00064 -0.00064 -3.10268 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.209289D-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(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R14 R(11,12) 1.076 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1816 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1816 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4372 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5064 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5603 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5603 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0052 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8802 -DE/DX = 0.0 ! ! A9 A(1,3,11) 101.8515 -DE/DX = 0.0 ! ! A10 A(4,3,5) 113.8276 -DE/DX = 0.0 ! ! A11 A(4,3,11) 100.5442 -DE/DX = 0.0 ! ! A12 A(5,3,11) 96.4407 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.8802 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.0052 -DE/DX = 0.0 ! ! A15 A(1,6,14) 101.8515 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8276 -DE/DX = 0.0 ! ! A17 A(7,6,14) 96.4407 -DE/DX = 0.0 ! ! A18 A(8,6,14) 100.5442 -DE/DX = 0.0 ! ! A19 A(1,9,10) 122.4372 -DE/DX = 0.0 ! ! A20 A(1,9,11) 67.5603 -DE/DX = 0.0 ! ! A21 A(1,9,14) 67.5603 -DE/DX = 0.0 ! ! A22 A(10,9,11) 118.1816 -DE/DX = 0.0 ! ! A23 A(10,9,14) 118.1816 -DE/DX = 0.0 ! ! A24 A(11,9,14) 120.5064 -DE/DX = 0.0 ! ! A25 A(3,11,9) 101.8515 -DE/DX = 0.0 ! ! A26 A(3,11,12) 100.5442 -DE/DX = 0.0 ! ! A27 A(3,11,13) 96.4407 -DE/DX = 0.0 ! ! A28 A(9,11,12) 119.0052 -DE/DX = 0.0 ! ! A29 A(9,11,13) 118.8802 -DE/DX = 0.0 ! ! A30 A(12,11,13) 113.8276 -DE/DX = 0.0 ! ! A31 A(6,14,9) 101.8515 -DE/DX = 0.0 ! ! A32 A(6,14,15) 96.4407 -DE/DX = 0.0 ! ! A33 A(6,14,16) 100.5442 -DE/DX = 0.0 ! ! A34 A(9,14,15) 118.8802 -DE/DX = 0.0 ! ! A35 A(9,14,16) 119.0052 -DE/DX = 0.0 ! ! A36 A(15,14,16) 113.8276 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0901 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5336 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.1872 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7338 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8227 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4565 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) 134.0085 -DE/DX = 0.0 ! ! D8 D(9,1,3,5) -79.5479 -DE/DX = 0.0 ! ! D9 D(9,1,3,11) 24.7312 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -164.5336 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -18.0901 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 91.1872 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) 35.8227 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) -177.7338 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) -68.4565 -DE/DX = 0.0 ! ! D16 D(9,1,6,7) 79.5479 -DE/DX = 0.0 ! ! D17 D(9,1,6,8) -134.0085 -DE/DX = 0.0 ! ! D18 D(9,1,6,14) -24.7312 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 69.9432 -DE/DX = 0.0 ! ! D21 D(2,1,9,14) -69.9432 -DE/DX = 0.0 ! ! D22 D(3,1,9,10) 69.9432 -DE/DX = 0.0 ! ! D23 D(3,1,9,11) -40.1136 -DE/DX = 0.0 ! ! D24 D(3,1,9,14) 180.0 -DE/DX = 0.0 ! ! D25 D(6,1,9,10) -69.9432 -DE/DX = 0.0 ! ! D26 D(6,1,9,11) -180.0 -DE/DX = 0.0 ! ! D27 D(6,1,9,14) 40.1136 -DE/DX = 0.0 ! ! D28 D(1,3,11,9) -54.9685 -DE/DX = 0.0 ! ! D29 D(1,3,11,12) -177.8581 -DE/DX = 0.0 ! ! D30 D(1,3,11,13) 66.3854 -DE/DX = 0.0 ! ! D31 D(4,3,11,9) -177.8581 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 59.2524 -DE/DX = 0.0 ! ! D33 D(4,3,11,13) -56.5041 -DE/DX = 0.0 ! ! D34 D(5,3,11,9) 66.3854 -DE/DX = 0.0 ! ! D35 D(5,3,11,12) -56.5041 -DE/DX = 0.0 ! ! D36 D(5,3,11,13) -172.2606 -DE/DX = 0.0 ! ! D37 D(1,6,14,9) 54.9685 -DE/DX = 0.0 ! ! D38 D(1,6,14,15) -66.3854 -DE/DX = 0.0 ! ! D39 D(1,6,14,16) 177.8581 -DE/DX = 0.0 ! ! D40 D(7,6,14,9) -66.3854 -DE/DX = 0.0 ! ! D41 D(7,6,14,15) 172.2606 -DE/DX = 0.0 ! ! D42 D(7,6,14,16) 56.5041 -DE/DX = 0.0 ! ! D43 D(8,6,14,9) 177.8581 -DE/DX = 0.0 ! ! D44 D(8,6,14,15) 56.5041 -DE/DX = 0.0 ! ! D45 D(8,6,14,16) -59.2524 -DE/DX = 0.0 ! ! D46 D(1,9,11,3) 24.7312 -DE/DX = 0.0 ! ! D47 D(1,9,11,12) 134.0085 -DE/DX = 0.0 ! ! D48 D(1,9,11,13) -79.5479 -DE/DX = 0.0 ! ! D49 D(10,9,11,3) -91.1872 -DE/DX = 0.0 ! ! D50 D(10,9,11,12) 18.0901 -DE/DX = 0.0 ! ! D51 D(10,9,11,13) 164.5336 -DE/DX = 0.0 ! ! D52 D(14,9,11,3) 68.4565 -DE/DX = 0.0 ! ! D53 D(14,9,11,12) 177.7338 -DE/DX = 0.0 ! ! D54 D(14,9,11,13) -35.8227 -DE/DX = 0.0 ! ! D55 D(1,9,14,6) -24.7312 -DE/DX = 0.0 ! ! D56 D(1,9,14,15) 79.5479 -DE/DX = 0.0 ! ! D57 D(1,9,14,16) -134.0085 -DE/DX = 0.0 ! ! D58 D(10,9,14,6) 91.1872 -DE/DX = 0.0 ! ! D59 D(10,9,14,15) -164.5336 -DE/DX = 0.0 ! ! D60 D(10,9,14,16) -18.0901 -DE/DX = 0.0 ! ! D61 D(11,9,14,6) -68.4565 -DE/DX = 0.0 ! ! D62 D(11,9,14,15) 35.8227 -DE/DX = 0.0 ! ! D63 D(11,9,14,16) -177.7338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|DL2613|27-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||gu ess_opt_freq||0,1|C,1.2242747555,-0.7572624837,0.0000000005|H,1.237394 5689,-1.8330386662,0.0000000005|C,1.0049397647,-0.103801103,1.20616338 92|H,1.1470686521,-0.6441827423,2.1256886964|H,1.2342288728,0.94320309 85,1.2782035284|C,1.0049397657,-0.103801103,-1.2061633885|H,1.23422887 37,0.9432030985,-1.2782035275|H,1.1470686537,-0.6441827423,-2.12568869 56|C,-1.2242747555,0.7572624837,-0.0000000005|H,-1.2373945689,1.833038 6662,-0.0000000005|C,-1.0049397657,0.103801103,1.2061633885|H,-1.14706 86537,0.6441827423,2.1256886956|H,-1.2342288737,-0.9432030985,1.278203 5275|C,-1.0049397647,0.103801103,-1.2061633892|H,-1.2342288728,-0.9432 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 27 16:06:11 2015.