Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4804. 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 28-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\freeze_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,modredundant) hf/3-21g geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- freeze_ts --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.26527 1.4149 0. H 1.26406 1.81475 0. C -0.28882 1.0614 1.20616 H 0.16405 1.3887 2.12569 H -1.34812 0.89804 1.2782 C -0.28882 1.0614 -1.20616 H -1.34812 0.89804 -1.2782 H 0.16405 1.3887 -2.12569 C -0.26527 -1.4149 0. H -1.26406 -1.81475 0. C 0.28882 -1.0614 1.20616 H -0.16405 -1.3887 2.12569 H 1.34812 -0.89804 1.2782 C 0.28882 -1.0614 -1.20616 H 1.34812 -0.89804 -1.2782 H -0.16405 -1.3887 -2.12569 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3736 estimate D2E/DX2 ! ! R3 R(1,6) 1.3736 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 Frozen ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 Frozen ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3736 estimate D2E/DX2 ! ! R12 R(9,14) 1.3736 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0431 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0431 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.8274 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.1559 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7223 estimate D2E/DX2 ! ! A6 A(1,3,11) 98.1867 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8276 estimate D2E/DX2 ! ! A8 A(4,3,11) 100.5442 estimate D2E/DX2 ! ! A9 A(5,3,11) 96.4407 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7223 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.1559 estimate D2E/DX2 ! ! A12 A(1,6,14) 98.1867 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8276 estimate D2E/DX2 ! ! A14 A(7,6,14) 96.4407 estimate D2E/DX2 ! ! A15 A(8,6,14) 100.5442 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0431 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0431 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.8274 estimate D2E/DX2 ! ! A19 A(3,11,9) 98.1867 estimate D2E/DX2 ! ! A20 A(3,11,12) 100.5442 estimate D2E/DX2 ! ! A21 A(3,11,13) 96.4407 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.1559 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7223 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8276 estimate D2E/DX2 ! ! A25 A(6,14,9) 98.1867 estimate D2E/DX2 ! ! A26 A(6,14,15) 96.4407 estimate D2E/DX2 ! ! A27 A(6,14,16) 100.5442 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7223 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.1559 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8276 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.1569 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.5789 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -93.1445 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.0072 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.5851 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 74.6915 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -164.5789 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -14.1569 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 93.1445 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 27.5851 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 178.0072 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -74.6915 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9685 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.8581 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.3854 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.8581 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.2524 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.5041 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.3854 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.5041 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.2606 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.9685 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -66.3854 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 177.8581 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -66.3854 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 172.2606 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.5041 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 177.8581 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.5041 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -59.2524 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -93.1445 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.1569 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.5789 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 74.6915 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.0072 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -27.5851 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 93.1445 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -164.5789 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.1569 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -74.6915 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 27.5851 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 178.0072 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 -0.288825 1.061405 1.206163 4 1 0 0.164048 1.388696 2.125689 5 1 0 -1.348118 0.898038 1.278204 6 6 0 -0.288825 1.061405 -1.206163 7 1 0 -1.348118 0.898038 -1.278204 8 1 0 0.164048 1.388696 -2.125689 9 6 0 -0.265269 -1.414895 0.000000 10 1 0 -1.264058 -1.814755 0.000000 11 6 0 0.288825 -1.061405 1.206163 12 1 0 -0.164048 -1.388696 2.125689 13 1 0 1.348118 -0.898038 1.278204 14 6 0 0.288825 -1.061405 -1.206163 15 1 0 1.348118 -0.898038 -1.278204 16 1 0 -0.164048 -1.388696 -2.125689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.373610 2.105662 0.000000 4 H 2.128259 2.431070 1.075983 0.000000 5 H 2.122254 3.049203 1.074235 1.801561 0.000000 6 C 1.373610 2.105662 2.412327 3.378380 2.705711 7 H 2.122254 3.049203 2.705711 3.756844 2.556407 8 H 2.128259 2.431070 3.378380 4.251378 3.756844 9 C 2.879094 3.573441 2.754532 3.544431 2.855876 10 H 3.573441 4.423201 3.267752 4.101236 3.000020 11 C 2.754532 3.267752 2.200000 2.619941 2.554249 12 H 3.544431 4.101236 2.619941 2.796704 2.710979 13 H 2.855876 3.000020 2.554249 2.710979 3.239689 14 C 2.754532 3.267752 3.264862 4.137608 3.562454 15 H 2.855876 3.000020 3.562454 4.268215 4.126839 16 H 3.544431 4.101236 4.137608 5.088788 4.268215 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 2.754532 2.855876 3.544431 0.000000 10 H 3.267752 3.000020 4.101236 1.075856 0.000000 11 C 3.264862 3.562454 4.137608 1.373610 2.105662 12 H 4.137608 4.268215 5.088788 2.128259 2.431070 13 H 3.562454 4.126839 4.268215 2.122254 3.049203 14 C 2.200000 2.554249 2.619941 1.373610 2.105662 15 H 2.554249 3.239689 2.710979 2.122254 3.049203 16 H 2.619941 2.710979 2.796704 2.128259 2.431070 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 3.756844 2.556407 1.074235 0.000000 16 H 3.378380 4.251378 3.756844 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 0.278716 1.412308 0.000000 2 1 0 1.281263 1.802649 0.000000 3 6 0 -0.278716 1.064104 1.206163 4 1 0 0.177250 1.387073 2.125689 5 1 0 -1.339515 0.910821 1.278204 6 6 0 -0.278716 1.064104 -1.206163 7 1 0 -1.339515 0.910821 -1.278204 8 1 0 0.177250 1.387073 -2.125689 9 6 0 -0.278716 -1.412308 0.000000 10 1 0 -1.281263 -1.802649 0.000000 11 6 0 0.278716 -1.064104 1.206163 12 1 0 -0.177250 -1.387073 2.125689 13 1 0 1.339515 -0.910821 1.278204 14 6 0 0.278716 -1.064104 -1.206163 15 1 0 1.339515 -0.910821 -1.278204 16 1 0 -0.177250 -1.387073 -2.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637744 3.7123518 2.3542672 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4054183163 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= 7.13D-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) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613583723 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16967 -11.16900 -11.16877 -11.16853 -11.14984 Alpha occ. eigenvalues -- -11.14976 -1.09225 -1.04125 -0.94037 -0.88138 Alpha occ. eigenvalues -- -0.75544 -0.74738 -0.65309 -0.63685 -0.60311 Alpha occ. eigenvalues -- -0.58036 -0.52808 -0.51249 -0.50052 -0.50014 Alpha occ. eigenvalues -- -0.47776 -0.30415 -0.30024 Alpha virt. eigenvalues -- 0.15952 0.17184 0.27968 0.29032 0.31606 Alpha virt. eigenvalues -- 0.32026 0.32650 0.33085 0.37628 0.38490 Alpha virt. eigenvalues -- 0.38581 0.38680 0.41743 0.54268 0.54420 Alpha virt. eigenvalues -- 0.58904 0.59069 0.87692 0.87801 0.87832 Alpha virt. eigenvalues -- 0.93109 0.97814 0.99886 1.06652 1.07259 Alpha virt. eigenvalues -- 1.08611 1.09310 1.11807 1.13605 1.18671 Alpha virt. eigenvalues -- 1.24799 1.30428 1.30859 1.31842 1.33663 Alpha virt. eigenvalues -- 1.34446 1.38186 1.40189 1.40589 1.43812 Alpha virt. eigenvalues -- 1.45996 1.50970 1.60514 1.63652 1.65749 Alpha virt. eigenvalues -- 1.75156 1.86354 2.00021 2.23762 2.24423 Alpha virt. eigenvalues -- 2.64757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286503 0.406246 0.442274 -0.046239 -0.053109 0.442274 2 H 0.406246 0.462880 -0.040945 -0.002360 0.002287 -0.040945 3 C 0.442274 -0.040945 5.299250 0.390224 0.397655 -0.106169 4 H -0.046239 -0.002360 0.390224 0.471718 -0.024953 0.003054 5 H -0.053109 0.002287 0.397655 -0.024953 0.474287 0.000431 6 C 0.442274 -0.040945 -0.106169 0.003054 0.000431 5.299250 7 H -0.053109 0.002287 0.000431 -0.000015 0.001871 0.397655 8 H -0.046239 -0.002360 0.003054 -0.000058 -0.000015 0.390224 9 C -0.047000 0.000061 -0.039369 0.000512 -0.003699 -0.039369 10 H 0.000061 0.000004 0.000143 -0.000006 0.000229 0.000143 11 C -0.039369 0.000143 0.097244 -0.005596 -0.010908 -0.015672 12 H 0.000512 -0.000006 -0.005596 -0.000092 -0.000154 0.000104 13 H -0.003699 0.000229 -0.010908 -0.000154 0.000410 0.000298 14 C -0.039369 0.000143 -0.015672 0.000104 0.000298 0.097244 15 H -0.003699 0.000229 0.000298 -0.000004 0.000000 -0.010908 16 H 0.000512 -0.000006 0.000104 0.000000 -0.000004 -0.005596 7 8 9 10 11 12 1 C -0.053109 -0.046239 -0.047000 0.000061 -0.039369 0.000512 2 H 0.002287 -0.002360 0.000061 0.000004 0.000143 -0.000006 3 C 0.000431 0.003054 -0.039369 0.000143 0.097244 -0.005596 4 H -0.000015 -0.000058 0.000512 -0.000006 -0.005596 -0.000092 5 H 0.001871 -0.000015 -0.003699 0.000229 -0.010908 -0.000154 6 C 0.397655 0.390224 -0.039369 0.000143 -0.015672 0.000104 7 H 0.474287 -0.024953 -0.003699 0.000229 0.000298 -0.000004 8 H -0.024953 0.471718 0.000512 -0.000006 0.000104 0.000000 9 C -0.003699 0.000512 5.286503 0.406246 0.442274 -0.046239 10 H 0.000229 -0.000006 0.406246 0.462880 -0.040945 -0.002360 11 C 0.000298 0.000104 0.442274 -0.040945 5.299250 0.390224 12 H -0.000004 0.000000 -0.046239 -0.002360 0.390224 0.471718 13 H 0.000000 -0.000004 -0.053109 0.002287 0.397655 -0.024953 14 C -0.010908 -0.005596 0.442274 -0.040945 -0.106169 0.003054 15 H 0.000410 -0.000154 -0.053109 0.002287 0.000431 -0.000015 16 H -0.000154 -0.000092 -0.046239 -0.002360 0.003054 -0.000058 13 14 15 16 1 C -0.003699 -0.039369 -0.003699 0.000512 2 H 0.000229 0.000143 0.000229 -0.000006 3 C -0.010908 -0.015672 0.000298 0.000104 4 H -0.000154 0.000104 -0.000004 0.000000 5 H 0.000410 0.000298 0.000000 -0.000004 6 C 0.000298 0.097244 -0.010908 -0.005596 7 H 0.000000 -0.010908 0.000410 -0.000154 8 H -0.000004 -0.005596 -0.000154 -0.000092 9 C -0.053109 0.442274 -0.053109 -0.046239 10 H 0.002287 -0.040945 0.002287 -0.002360 11 C 0.397655 -0.106169 0.000431 0.003054 12 H -0.024953 0.003054 -0.000015 -0.000058 13 H 0.474287 0.000431 0.001871 -0.000015 14 C 0.000431 5.299250 0.397655 0.390224 15 H 0.001871 0.397655 0.474287 -0.024953 16 H -0.000015 0.390224 -0.024953 0.471718 Mulliken charges: 1 1 C -0.246552 2 H 0.212113 3 C -0.412019 4 H 0.213866 5 H 0.215373 6 C -0.412019 7 H 0.215373 8 H 0.213866 9 C -0.246552 10 H 0.212113 11 C -0.412019 12 H 0.213866 13 H 0.215373 14 C -0.412019 15 H 0.215373 16 H 0.213866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034440 3 C 0.017220 6 C 0.017220 9 C -0.034440 11 C 0.017220 14 C 0.017220 Electronic spatial extent (au): = 591.4570 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= -36.6857 YY= -43.3665 ZZ= -35.6688 XY= 1.6859 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8880 YY= -4.7928 ZZ= 2.9049 XY= 1.6859 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= -88.2330 YYYY= -432.7424 ZZZZ= -307.6029 XXXY= 6.0511 XXXZ= 0.0000 YYYX= 17.7550 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.9255 XXZZ= -68.9697 YYZZ= -113.4658 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.6354 N-N= 2.284054183163D+02 E-N=-9.951602508225D+02 KE= 2.311831027896D+02 Symmetry AG KE= 7.470374544981D+01 Symmetry BG KE= 3.952106576660D+01 Symmetry AU KE= 4.127125193730D+01 Symmetry BU KE= 7.568703963592D+01 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 0.004992706 0.013890170 0.000000000 2 1 0.001056694 -0.001807330 0.000000000 3 6 0.000547586 -0.010097235 0.007143127 4 1 0.001564550 -0.001781548 -0.001292920 5 1 0.000786569 -0.003432232 -0.000902909 6 6 0.000547586 -0.010097235 -0.007143127 7 1 0.000786569 -0.003432232 0.000902909 8 1 0.001564550 -0.001781548 0.001292920 9 6 -0.004992706 -0.013890170 0.000000000 10 1 -0.001056694 0.001807330 0.000000000 11 6 -0.000547586 0.010097235 0.007143127 12 1 -0.001564550 0.001781548 -0.001292920 13 1 -0.000786569 0.003432232 -0.000902909 14 6 -0.000547586 0.010097235 -0.007143127 15 1 -0.000786569 0.003432232 0.000902909 16 1 -0.001564550 0.001781548 0.001292920 ------------------------------------------------------------------- Cartesian Forces: Max 0.013890170 RMS 0.004872622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010499654 RMS 0.002662261 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00817 0.01718 0.02463 0.02475 0.03656 Eigenvalues --- 0.04308 0.04803 0.06226 0.06230 0.06276 Eigenvalues --- 0.06714 0.06920 0.07365 0.07574 0.07760 Eigenvalues --- 0.07784 0.07794 0.07863 0.08907 0.09287 Eigenvalues --- 0.11154 0.13492 0.15462 0.15675 0.16853 Eigenvalues --- 0.22008 0.36484 0.36484 0.36484 0.36484 Eigenvalues --- 0.36500 0.36500 0.36700 0.36700 0.36700 Eigenvalues --- 0.36700 0.45518 0.47423 0.50289 0.50289 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.60940802D-03 EMin= 8.17249607D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01811057 RMS(Int)= 0.00039033 Iteration 2 RMS(Cart)= 0.00040767 RMS(Int)= 0.00019802 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019802 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.40D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00031 0.00000 0.00084 0.00084 2.03392 R2 2.59575 0.00712 0.00000 0.01408 0.01408 2.60983 R3 2.59575 0.00712 0.00000 0.01408 0.01408 2.60983 R4 2.03331 -0.00099 0.00000 -0.00269 -0.00269 2.03062 R5 2.03001 -0.00031 0.00000 -0.00085 -0.00085 2.02916 R6 4.15740 -0.01050 0.00000 0.00000 0.00000 4.15740 R7 2.03001 -0.00031 0.00000 -0.00085 -0.00085 2.02916 R8 2.03331 -0.00099 0.00000 -0.00269 -0.00269 2.03062 R9 4.15740 -0.01050 0.00000 0.00000 0.00000 4.15740 R10 2.03307 0.00031 0.00000 0.00084 0.00084 2.03392 R11 2.59575 0.00712 0.00000 0.01408 0.01408 2.60983 R12 2.59575 0.00712 0.00000 0.01408 0.01408 2.60983 R13 2.03331 -0.00099 0.00000 -0.00269 -0.00269 2.03062 R14 2.03001 -0.00031 0.00000 -0.00085 -0.00085 2.02916 R15 2.03001 -0.00031 0.00000 -0.00085 -0.00085 2.02916 R16 2.03331 -0.00099 0.00000 -0.00269 -0.00269 2.03062 A1 2.06024 0.00086 0.00000 0.00305 0.00272 2.06296 A2 2.06024 0.00086 0.00000 0.00305 0.00272 2.06296 A3 2.14374 -0.00220 0.00000 -0.01574 -0.01637 2.12737 A4 2.09712 -0.00111 0.00000 -0.00422 -0.00414 2.09298 A5 2.08955 0.00097 0.00000 0.00394 0.00397 2.09352 A6 1.71368 0.00186 0.00000 0.02062 0.02088 1.73456 A7 1.98667 0.00128 0.00000 0.01388 0.01340 2.00007 A8 1.75483 -0.00064 0.00000 -0.01689 -0.01702 1.73780 A9 1.68321 -0.00366 0.00000 -0.03309 -0.03317 1.65004 A10 2.08955 0.00097 0.00000 0.00394 0.00397 2.09352 A11 2.09712 -0.00111 0.00000 -0.00422 -0.00414 2.09298 A12 1.71368 0.00186 0.00000 0.02062 0.02088 1.73456 A13 1.98667 0.00128 0.00000 0.01388 0.01340 2.00007 A14 1.68321 -0.00366 0.00000 -0.03309 -0.03317 1.65004 A15 1.75483 -0.00064 0.00000 -0.01689 -0.01702 1.73780 A16 2.06024 0.00086 0.00000 0.00305 0.00272 2.06296 A17 2.06024 0.00086 0.00000 0.00305 0.00272 2.06296 A18 2.14374 -0.00220 0.00000 -0.01574 -0.01637 2.12737 A19 1.71368 0.00186 0.00000 0.02062 0.02088 1.73456 A20 1.75483 -0.00064 0.00000 -0.01689 -0.01702 1.73780 A21 1.68321 -0.00366 0.00000 -0.03309 -0.03317 1.65004 A22 2.09712 -0.00111 0.00000 -0.00422 -0.00414 2.09298 A23 2.08955 0.00097 0.00000 0.00394 0.00397 2.09352 A24 1.98667 0.00128 0.00000 0.01388 0.01340 2.00007 A25 1.71368 0.00186 0.00000 0.02062 0.02088 1.73456 A26 1.68321 -0.00366 0.00000 -0.03309 -0.03317 1.65004 A27 1.75483 -0.00064 0.00000 -0.01689 -0.01702 1.73780 A28 2.08955 0.00097 0.00000 0.00394 0.00397 2.09352 A29 2.09712 -0.00111 0.00000 -0.00422 -0.00414 2.09298 A30 1.98667 0.00128 0.00000 0.01388 0.01340 2.00007 D1 0.24708 -0.00027 0.00000 0.00965 0.00963 0.25672 D2 2.87244 0.00257 0.00000 0.04329 0.04325 2.91569 D3 -1.62568 -0.00035 0.00000 0.01790 0.01791 -1.60777 D4 -3.10681 -0.00282 0.00000 -0.04317 -0.04309 3.13328 D5 -0.48145 0.00003 0.00000 -0.00953 -0.00948 -0.49093 D6 1.30361 -0.00290 0.00000 -0.03492 -0.03481 1.26880 D7 -2.87244 -0.00257 0.00000 -0.04329 -0.04325 -2.91569 D8 -0.24708 0.00027 0.00000 -0.00965 -0.00963 -0.25672 D9 1.62568 0.00035 0.00000 -0.01790 -0.01791 1.60777 D10 0.48145 -0.00003 0.00000 0.00953 0.00948 0.49093 D11 3.10681 0.00282 0.00000 0.04317 0.04309 -3.13328 D12 -1.30361 0.00290 0.00000 0.03492 0.03481 -1.26880 D13 -0.95938 -0.00127 0.00000 -0.00509 -0.00490 -0.96428 D14 -3.10421 -0.00049 0.00000 -0.00218 -0.00193 -3.10613 D15 1.15864 -0.00073 0.00000 -0.00433 -0.00443 1.15422 D16 -3.10421 -0.00049 0.00000 -0.00218 -0.00193 -3.10613 D17 1.03415 0.00028 0.00000 0.00072 0.00105 1.03519 D18 -0.98618 0.00005 0.00000 -0.00143 -0.00146 -0.98764 D19 1.15864 -0.00073 0.00000 -0.00433 -0.00443 1.15422 D20 -0.98618 0.00005 0.00000 -0.00143 -0.00146 -0.98764 D21 -3.00651 -0.00019 0.00000 -0.00358 -0.00396 -3.01047 D22 0.95938 0.00127 0.00000 0.00509 0.00490 0.96428 D23 -1.15864 0.00073 0.00000 0.00433 0.00443 -1.15422 D24 3.10421 0.00049 0.00000 0.00218 0.00193 3.10613 D25 -1.15864 0.00073 0.00000 0.00433 0.00443 -1.15422 D26 3.00651 0.00019 0.00000 0.00358 0.00396 3.01047 D27 0.98618 -0.00005 0.00000 0.00143 0.00146 0.98764 D28 3.10421 0.00049 0.00000 0.00218 0.00193 3.10613 D29 0.98618 -0.00005 0.00000 0.00143 0.00146 0.98764 D30 -1.03415 -0.00028 0.00000 -0.00072 -0.00105 -1.03519 D31 -1.62568 -0.00035 0.00000 0.01790 0.01791 -1.60777 D32 0.24708 -0.00027 0.00000 0.00965 0.00963 0.25672 D33 2.87244 0.00257 0.00000 0.04329 0.04325 2.91569 D34 1.30361 -0.00290 0.00000 -0.03492 -0.03481 1.26880 D35 -3.10681 -0.00282 0.00000 -0.04317 -0.04309 3.13328 D36 -0.48145 0.00003 0.00000 -0.00953 -0.00948 -0.49093 D37 1.62568 0.00035 0.00000 -0.01790 -0.01791 1.60777 D38 -2.87244 -0.00257 0.00000 -0.04329 -0.04325 -2.91569 D39 -0.24708 0.00027 0.00000 -0.00965 -0.00963 -0.25672 D40 -1.30361 0.00290 0.00000 0.03492 0.03481 -1.26880 D41 0.48145 -0.00003 0.00000 0.00953 0.00948 0.49093 D42 3.10681 0.00282 0.00000 0.04317 0.04309 -3.13328 Item Value Threshold Converged? Maximum Force 0.007119 0.000450 NO RMS Force 0.002165 0.000300 NO Maximum Displacement 0.053176 0.001800 NO RMS Displacement 0.018237 0.001200 NO Predicted change in Energy=-1.337622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269925 1.443034 0.000000 2 1 0 1.273635 1.831610 0.000000 3 6 0 -0.282763 1.063036 1.207258 4 1 0 0.177989 1.370431 2.128070 5 1 0 -1.336837 0.870613 1.277385 6 6 0 -0.282763 1.063036 -1.207258 7 1 0 -1.336837 0.870613 -1.277385 8 1 0 0.177989 1.370431 -2.128070 9 6 0 -0.269925 -1.443034 0.000000 10 1 0 -1.273635 -1.831610 0.000000 11 6 0 0.282763 -1.063036 1.207258 12 1 0 -0.177989 -1.370431 2.128070 13 1 0 1.336837 -0.870613 1.277385 14 6 0 0.282763 -1.063036 -1.207258 15 1 0 1.336837 -0.870613 -1.277385 16 1 0 -0.177989 -1.370431 -2.128070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076301 0.000000 3 C 1.381063 2.114368 0.000000 4 H 2.131292 2.437582 1.074560 0.000000 5 H 2.130977 3.061011 1.073785 1.807811 0.000000 6 C 1.381063 2.114368 2.414516 3.381005 2.705836 7 H 2.130977 3.061011 2.705836 3.760537 2.554770 8 H 2.131292 2.437582 3.381005 4.256139 3.760537 9 C 2.936125 3.620203 2.781730 3.555966 2.850084 10 H 3.620203 4.461811 3.289114 4.109618 2.989601 11 C 2.781730 3.289114 2.200000 2.603965 2.523295 12 H 3.555966 4.109618 2.603965 2.763883 2.662493 13 H 2.850084 2.989601 2.523295 2.662493 3.190673 14 C 2.781730 3.289114 3.266479 4.130030 3.540558 15 H 2.850084 2.989601 3.540558 4.238199 4.087450 16 H 3.555966 4.109618 4.130030 5.074817 4.238199 6 7 8 9 10 6 C 0.000000 7 H 1.073785 0.000000 8 H 1.074560 1.807811 0.000000 9 C 2.781730 2.850084 3.555966 0.000000 10 H 3.289114 2.989601 4.109618 1.076301 0.000000 11 C 3.266479 3.540558 4.130030 1.381063 2.114368 12 H 4.130030 4.238199 5.074817 2.131292 2.437582 13 H 3.540558 4.087450 4.238199 2.130977 3.061011 14 C 2.200000 2.523295 2.603965 1.381063 2.114368 15 H 2.523295 3.190673 2.662493 2.130977 3.061011 16 H 2.603965 2.662493 2.763883 2.131292 2.437582 11 12 13 14 15 11 C 0.000000 12 H 1.074560 0.000000 13 H 1.073785 1.807811 0.000000 14 C 2.414516 3.381005 2.705836 0.000000 15 H 2.705836 3.760537 2.554770 1.073785 0.000000 16 H 3.381005 4.256139 3.760537 1.074560 1.807811 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 0.277314 1.441633 0.000000 2 1 0 1.283001 1.825061 0.000000 3 6 0 -0.277314 1.064470 1.207258 4 1 0 0.185007 1.369502 2.128070 5 1 0 -1.332359 0.877450 1.277385 6 6 0 -0.277314 1.064470 -1.207258 7 1 0 -1.332359 0.877450 -1.277385 8 1 0 0.185007 1.369502 -2.128070 9 6 0 -0.277314 -1.441633 0.000000 10 1 0 -1.283001 -1.825061 0.000000 11 6 0 0.277314 -1.064470 1.207258 12 1 0 -0.185007 -1.369502 2.128070 13 1 0 1.332359 -0.877450 1.277385 14 6 0 0.277314 -1.064470 -1.207258 15 1 0 1.332359 -0.877450 -1.277385 16 1 0 -0.185007 -1.369502 -2.128070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602277 3.6675980 2.3336834 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 227.7328008245 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\freeze_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001409 Ang= -0.16 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) = -231.615102958 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0022 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 -0.000987672 0.001143137 0.000000000 2 1 -0.000242945 -0.000365191 0.000000000 3 6 0.003095738 -0.010159356 0.001273768 4 1 0.000472733 -0.000558769 -0.000080704 5 1 0.000666169 -0.000664725 -0.000732536 6 6 0.003095738 -0.010159356 -0.001273768 7 1 0.000666169 -0.000664725 0.000732536 8 1 0.000472733 -0.000558769 0.000080704 9 6 0.000987672 -0.001143137 0.000000000 10 1 0.000242945 0.000365191 0.000000000 11 6 -0.003095738 0.010159356 0.001273768 12 1 -0.000472733 0.000558769 -0.000080704 13 1 -0.000666169 0.000664725 -0.000732536 14 6 -0.003095738 0.010159356 -0.001273768 15 1 -0.000666169 0.000664725 0.000732536 16 1 -0.000472733 0.000558769 0.000080704 ------------------------------------------------------------------- Cartesian Forces: Max 0.010159356 RMS 0.003130766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011554816 RMS 0.001777608 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-03 DEPred=-1.34D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3245D-01 Trust test= 1.14D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.01709 0.02477 0.02515 0.03669 Eigenvalues --- 0.04289 0.04755 0.05842 0.06116 0.06126 Eigenvalues --- 0.06188 0.06735 0.07324 0.07566 0.07926 Eigenvalues --- 0.07950 0.07951 0.07996 0.08865 0.08967 Eigenvalues --- 0.11204 0.14038 0.15212 0.15487 0.16892 Eigenvalues --- 0.22043 0.36449 0.36484 0.36484 0.36484 Eigenvalues --- 0.36500 0.36536 0.36700 0.36700 0.36700 Eigenvalues --- 0.36726 0.45725 0.47490 0.50289 0.51102 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.38545191D-05 EMin= 8.08088709D-03 Quartic linear search produced a step of 0.19829. Iteration 1 RMS(Cart)= 0.00549989 RMS(Int)= 0.00005821 Iteration 2 RMS(Cart)= 0.00002669 RMS(Int)= 0.00005359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005359 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.00D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03392 -0.00036 0.00017 -0.00132 -0.00116 2.03276 R2 2.60983 0.00026 0.00279 -0.00182 0.00098 2.61081 R3 2.60983 0.00026 0.00279 -0.00182 0.00098 2.61081 R4 2.03062 -0.00003 -0.00053 0.00038 -0.00015 2.03047 R5 2.02916 -0.00058 -0.00017 -0.00176 -0.00192 2.02724 R6 4.15740 -0.01155 0.00000 0.00000 0.00000 4.15740 R7 2.02916 -0.00058 -0.00017 -0.00176 -0.00192 2.02724 R8 2.03062 -0.00003 -0.00053 0.00038 -0.00015 2.03047 R9 4.15740 -0.01155 0.00000 0.00000 0.00000 4.15740 R10 2.03392 -0.00036 0.00017 -0.00132 -0.00116 2.03276 R11 2.60983 0.00026 0.00279 -0.00182 0.00098 2.61081 R12 2.60983 0.00026 0.00279 -0.00182 0.00098 2.61081 R13 2.03062 -0.00003 -0.00053 0.00038 -0.00015 2.03047 R14 2.02916 -0.00058 -0.00017 -0.00176 -0.00192 2.02724 R15 2.02916 -0.00058 -0.00017 -0.00176 -0.00192 2.02724 R16 2.03062 -0.00003 -0.00053 0.00038 -0.00015 2.03047 A1 2.06296 -0.00012 0.00054 -0.00230 -0.00183 2.06113 A2 2.06296 -0.00012 0.00054 -0.00230 -0.00183 2.06113 A3 2.12737 0.00014 -0.00325 0.00456 0.00115 2.12852 A4 2.09298 0.00013 -0.00082 0.00315 0.00235 2.09533 A5 2.09352 -0.00023 0.00079 -0.00458 -0.00379 2.08973 A6 1.73456 0.00027 0.00414 0.00059 0.00477 1.73933 A7 2.00007 0.00041 0.00266 0.00392 0.00643 2.00649 A8 1.73780 -0.00026 -0.00338 -0.00282 -0.00622 1.73158 A9 1.65004 -0.00070 -0.00658 -0.00342 -0.01001 1.64003 A10 2.09352 -0.00023 0.00079 -0.00458 -0.00379 2.08973 A11 2.09298 0.00013 -0.00082 0.00315 0.00235 2.09533 A12 1.73456 0.00027 0.00414 0.00059 0.00477 1.73933 A13 2.00007 0.00041 0.00266 0.00392 0.00643 2.00649 A14 1.65004 -0.00070 -0.00658 -0.00342 -0.01001 1.64003 A15 1.73780 -0.00026 -0.00338 -0.00282 -0.00622 1.73158 A16 2.06296 -0.00012 0.00054 -0.00230 -0.00183 2.06113 A17 2.06296 -0.00012 0.00054 -0.00230 -0.00183 2.06113 A18 2.12737 0.00014 -0.00325 0.00456 0.00115 2.12852 A19 1.73456 0.00027 0.00414 0.00059 0.00477 1.73933 A20 1.73780 -0.00026 -0.00338 -0.00282 -0.00622 1.73158 A21 1.65004 -0.00070 -0.00658 -0.00342 -0.01001 1.64003 A22 2.09298 0.00013 -0.00082 0.00315 0.00235 2.09533 A23 2.09352 -0.00023 0.00079 -0.00458 -0.00379 2.08973 A24 2.00007 0.00041 0.00266 0.00392 0.00643 2.00649 A25 1.73456 0.00027 0.00414 0.00059 0.00477 1.73933 A26 1.65004 -0.00070 -0.00658 -0.00342 -0.01001 1.64003 A27 1.73780 -0.00026 -0.00338 -0.00282 -0.00622 1.73158 A28 2.09352 -0.00023 0.00079 -0.00458 -0.00379 2.08973 A29 2.09298 0.00013 -0.00082 0.00315 0.00235 2.09533 A30 2.00007 0.00041 0.00266 0.00392 0.00643 2.00649 D1 0.25672 -0.00023 0.00191 -0.00414 -0.00224 0.25448 D2 2.91569 0.00059 0.00858 0.00274 0.01131 2.92701 D3 -1.60777 -0.00014 0.00355 -0.00223 0.00133 -1.60644 D4 3.13328 -0.00067 -0.00854 -0.00473 -0.01326 3.12002 D5 -0.49093 0.00015 -0.00188 0.00215 0.00029 -0.49064 D6 1.26880 -0.00057 -0.00690 -0.00281 -0.00970 1.25910 D7 -2.91569 -0.00059 -0.00858 -0.00274 -0.01131 -2.92701 D8 -0.25672 0.00023 -0.00191 0.00414 0.00224 -0.25448 D9 1.60777 0.00014 -0.00355 0.00223 -0.00133 1.60644 D10 0.49093 -0.00015 0.00188 -0.00215 -0.00029 0.49064 D11 -3.13328 0.00067 0.00854 0.00473 0.01326 -3.12002 D12 -1.26880 0.00057 0.00690 0.00281 0.00970 -1.25910 D13 -0.96428 0.00032 -0.00097 0.00521 0.00428 -0.95999 D14 -3.10613 0.00018 -0.00038 0.00255 0.00224 -3.10389 D15 1.15422 -0.00004 -0.00088 -0.00023 -0.00113 1.15308 D16 -3.10613 0.00018 -0.00038 0.00255 0.00224 -3.10389 D17 1.03519 0.00004 0.00021 -0.00011 0.00020 1.03539 D18 -0.98764 -0.00017 -0.00029 -0.00289 -0.00318 -0.99082 D19 1.15422 -0.00004 -0.00088 -0.00023 -0.00113 1.15308 D20 -0.98764 -0.00017 -0.00029 -0.00289 -0.00318 -0.99082 D21 -3.01047 -0.00039 -0.00078 -0.00566 -0.00655 -3.01702 D22 0.96428 -0.00032 0.00097 -0.00521 -0.00428 0.95999 D23 -1.15422 0.00004 0.00088 0.00023 0.00113 -1.15308 D24 3.10613 -0.00018 0.00038 -0.00255 -0.00224 3.10389 D25 -1.15422 0.00004 0.00088 0.00023 0.00113 -1.15308 D26 3.01047 0.00039 0.00078 0.00566 0.00655 3.01702 D27 0.98764 0.00017 0.00029 0.00289 0.00318 0.99082 D28 3.10613 -0.00018 0.00038 -0.00255 -0.00224 3.10389 D29 0.98764 0.00017 0.00029 0.00289 0.00318 0.99082 D30 -1.03519 -0.00004 -0.00021 0.00011 -0.00020 -1.03539 D31 -1.60777 -0.00014 0.00355 -0.00223 0.00133 -1.60644 D32 0.25672 -0.00023 0.00191 -0.00414 -0.00224 0.25448 D33 2.91569 0.00059 0.00858 0.00274 0.01131 2.92701 D34 1.26880 -0.00057 -0.00690 -0.00281 -0.00970 1.25910 D35 3.13328 -0.00067 -0.00854 -0.00473 -0.01326 3.12002 D36 -0.49093 0.00015 -0.00188 0.00215 0.00029 -0.49064 D37 1.60777 0.00014 -0.00355 0.00223 -0.00133 1.60644 D38 -2.91569 -0.00059 -0.00858 -0.00274 -0.01131 -2.92701 D39 -0.25672 0.00023 -0.00191 0.00414 0.00224 -0.25448 D40 -1.26880 0.00057 0.00690 0.00281 0.00970 -1.25910 D41 0.49093 -0.00015 0.00188 -0.00215 -0.00029 0.49064 D42 -3.13328 0.00067 0.00854 0.00473 0.01326 -3.12002 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.014205 0.001800 NO RMS Displacement 0.005502 0.001200 NO Predicted change in Energy=-8.007089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268637 1.448083 0.000000 2 1 0 1.272309 1.835059 0.000000 3 6 0 -0.280439 1.063651 1.208094 4 1 0 0.183239 1.363802 2.129733 5 1 0 -1.332185 0.863096 1.274707 6 6 0 -0.280439 1.063651 -1.208094 7 1 0 -1.332185 0.863096 -1.274707 8 1 0 0.183239 1.363802 -2.129733 9 6 0 -0.268637 -1.448083 0.000000 10 1 0 -1.272309 -1.835059 0.000000 11 6 0 0.280439 -1.063651 1.208094 12 1 0 -0.183239 -1.363802 2.129733 13 1 0 1.332185 -0.863096 1.274707 14 6 0 0.280439 -1.063651 -1.208094 15 1 0 1.332185 -0.863096 -1.274707 16 1 0 -0.183239 -1.363802 -2.129733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075689 0.000000 3 C 1.381580 2.113194 0.000000 4 H 2.133110 2.438015 1.074479 0.000000 5 H 2.128314 3.058264 1.072767 1.810604 0.000000 6 C 1.381580 2.113194 2.416188 3.383219 2.703829 7 H 2.128314 3.058264 2.703829 3.759977 2.549414 8 H 2.133110 2.438015 3.383219 4.259465 3.759977 9 C 2.945579 3.626780 2.787192 3.556212 2.845621 10 H 3.626780 4.465965 3.293299 4.109390 2.984712 11 C 2.787192 3.293299 2.200000 2.598344 2.513434 12 H 3.556212 4.109390 2.598344 2.752113 2.647682 13 H 2.845621 2.984712 2.513434 2.647682 3.174682 14 C 2.787192 3.293299 3.267715 4.128324 3.532310 15 H 2.845621 2.984712 3.532310 4.227216 4.071624 16 H 3.556212 4.109390 4.128324 5.071210 4.227216 6 7 8 9 10 6 C 0.000000 7 H 1.072767 0.000000 8 H 1.074479 1.810604 0.000000 9 C 2.787192 2.845621 3.556212 0.000000 10 H 3.293299 2.984712 4.109390 1.075689 0.000000 11 C 3.267715 3.532310 4.128324 1.381580 2.113194 12 H 4.128324 4.227216 5.071210 2.133110 2.438015 13 H 3.532310 4.071624 4.227216 2.128314 3.058264 14 C 2.200000 2.513434 2.598344 1.381580 2.113194 15 H 2.513434 3.174682 2.647682 2.128314 3.058264 16 H 2.598344 2.647682 2.752113 2.133110 2.438015 11 12 13 14 15 11 C 0.000000 12 H 1.074479 0.000000 13 H 1.072767 1.810604 0.000000 14 C 2.416188 3.383219 2.703829 0.000000 15 H 2.703829 3.759977 2.549414 1.072767 0.000000 16 H 3.383219 4.259465 3.759977 1.074479 1.810604 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 0.275438 1.446804 0.000000 2 1 0 1.280917 1.829060 0.000000 3 6 0 -0.275438 1.064957 1.208094 4 1 0 0.189645 1.362926 2.129733 5 1 0 -1.328115 0.869346 1.274707 6 6 0 -0.275438 1.064957 -1.208094 7 1 0 -1.328115 0.869346 -1.274707 8 1 0 0.189645 1.362926 -2.129733 9 6 0 -0.275438 -1.446804 0.000000 10 1 0 -1.280917 -1.829060 0.000000 11 6 0 0.275438 -1.064957 1.208094 12 1 0 -0.189645 -1.362926 2.129733 13 1 0 1.328115 -0.869346 1.274707 14 6 0 0.275438 -1.064957 -1.208094 15 1 0 1.328115 -0.869346 -1.274707 16 1 0 -0.189645 -1.362926 -2.129733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609000 3.6626989 2.3294188 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 227.6938355459 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= 7.30D-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\freeze_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000087 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -231.615183515 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0022 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 -0.000147091 -0.000447525 0.000000000 2 1 0.000173477 0.000172396 0.000000000 3 6 0.003004407 -0.010700568 -0.000065545 4 1 0.000020845 -0.000091296 -0.000170624 5 1 -0.000113479 -0.000108923 0.000008938 6 6 0.003004407 -0.010700568 0.000065545 7 1 -0.000113479 -0.000108923 -0.000008938 8 1 0.000020845 -0.000091296 0.000170624 9 6 0.000147091 0.000447525 0.000000000 10 1 -0.000173477 -0.000172396 0.000000000 11 6 -0.003004407 0.010700568 -0.000065545 12 1 -0.000020845 0.000091296 -0.000170624 13 1 0.000113479 0.000108923 0.000008938 14 6 -0.003004407 0.010700568 0.000065545 15 1 0.000113479 0.000108923 -0.000008938 16 1 -0.000020845 0.000091296 0.000170624 ------------------------------------------------------------------- Cartesian Forces: Max 0.010700568 RMS 0.003211133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011419300 RMS 0.001723468 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.06D-05 DEPred=-8.01D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 8.4853D-01 1.5693D-01 Trust test= 1.01D+00 RLast= 5.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00804 0.01707 0.02479 0.02561 0.03665 Eigenvalues --- 0.04445 0.04742 0.05308 0.06076 0.06089 Eigenvalues --- 0.06176 0.06737 0.07320 0.07561 0.07965 Eigenvalues --- 0.07995 0.07997 0.08044 0.08929 0.08976 Eigenvalues --- 0.11204 0.13990 0.15171 0.15448 0.16930 Eigenvalues --- 0.22056 0.36374 0.36484 0.36484 0.36484 Eigenvalues --- 0.36500 0.36537 0.36700 0.36700 0.36700 Eigenvalues --- 0.37467 0.45762 0.47533 0.50289 0.51868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.42600933D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01062 -0.01062 Iteration 1 RMS(Cart)= 0.00060405 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.72D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03276 0.00022 -0.00001 0.00061 0.00060 2.03336 R2 2.61081 -0.00023 0.00001 -0.00044 -0.00043 2.61038 R3 2.61081 -0.00023 0.00001 -0.00044 -0.00043 2.61038 R4 2.03047 -0.00016 0.00000 -0.00046 -0.00046 2.03001 R5 2.02724 0.00013 -0.00002 0.00035 0.00033 2.02757 R6 4.15740 -0.01142 0.00000 0.00000 0.00000 4.15740 R7 2.02724 0.00013 -0.00002 0.00035 0.00033 2.02757 R8 2.03047 -0.00016 0.00000 -0.00046 -0.00046 2.03001 R9 4.15740 -0.01142 0.00000 0.00000 0.00000 4.15740 R10 2.03276 0.00022 -0.00001 0.00061 0.00060 2.03336 R11 2.61081 -0.00023 0.00001 -0.00044 -0.00043 2.61038 R12 2.61081 -0.00023 0.00001 -0.00044 -0.00043 2.61038 R13 2.03047 -0.00016 0.00000 -0.00046 -0.00046 2.03001 R14 2.02724 0.00013 -0.00002 0.00035 0.00033 2.02757 R15 2.02724 0.00013 -0.00002 0.00035 0.00033 2.02757 R16 2.03047 -0.00016 0.00000 -0.00046 -0.00046 2.03001 A1 2.06113 0.00002 -0.00002 0.00022 0.00020 2.06133 A2 2.06113 0.00002 -0.00002 0.00022 0.00020 2.06133 A3 2.12852 -0.00004 0.00001 -0.00005 -0.00004 2.12848 A4 2.09533 -0.00003 0.00003 -0.00038 -0.00036 2.09497 A5 2.08973 0.00004 -0.00004 0.00055 0.00051 2.09024 A6 1.73933 0.00000 0.00005 -0.00030 -0.00025 1.73909 A7 2.00649 0.00003 0.00007 0.00058 0.00065 2.00714 A8 1.73158 -0.00003 -0.00007 -0.00057 -0.00064 1.73095 A9 1.64003 -0.00005 -0.00011 -0.00075 -0.00086 1.63917 A10 2.08973 0.00004 -0.00004 0.00055 0.00051 2.09024 A11 2.09533 -0.00003 0.00003 -0.00038 -0.00036 2.09497 A12 1.73933 0.00000 0.00005 -0.00030 -0.00025 1.73909 A13 2.00649 0.00003 0.00007 0.00058 0.00065 2.00714 A14 1.64003 -0.00005 -0.00011 -0.00075 -0.00086 1.63917 A15 1.73158 -0.00003 -0.00007 -0.00057 -0.00064 1.73095 A16 2.06113 0.00002 -0.00002 0.00022 0.00020 2.06133 A17 2.06113 0.00002 -0.00002 0.00022 0.00020 2.06133 A18 2.12852 -0.00004 0.00001 -0.00005 -0.00004 2.12848 A19 1.73933 0.00000 0.00005 -0.00030 -0.00025 1.73909 A20 1.73158 -0.00003 -0.00007 -0.00057 -0.00064 1.73095 A21 1.64003 -0.00005 -0.00011 -0.00075 -0.00086 1.63917 A22 2.09533 -0.00003 0.00003 -0.00038 -0.00036 2.09497 A23 2.08973 0.00004 -0.00004 0.00055 0.00051 2.09024 A24 2.00649 0.00003 0.00007 0.00058 0.00065 2.00714 A25 1.73933 0.00000 0.00005 -0.00030 -0.00025 1.73909 A26 1.64003 -0.00005 -0.00011 -0.00075 -0.00086 1.63917 A27 1.73158 -0.00003 -0.00007 -0.00057 -0.00064 1.73095 A28 2.08973 0.00004 -0.00004 0.00055 0.00051 2.09024 A29 2.09533 -0.00003 0.00003 -0.00038 -0.00036 2.09497 A30 2.00649 0.00003 0.00007 0.00058 0.00065 2.00714 D1 0.25448 -0.00008 -0.00002 -0.00210 -0.00212 0.25236 D2 2.92701 0.00002 0.00012 -0.00016 -0.00004 2.92697 D3 -1.60644 -0.00003 0.00001 -0.00108 -0.00107 -1.60751 D4 3.12002 -0.00003 -0.00014 -0.00042 -0.00056 3.11945 D5 -0.49064 0.00007 0.00000 0.00152 0.00152 -0.48912 D6 1.25910 0.00002 -0.00010 0.00060 0.00049 1.25959 D7 -2.92701 -0.00002 -0.00012 0.00016 0.00004 -2.92697 D8 -0.25448 0.00008 0.00002 0.00210 0.00212 -0.25236 D9 1.60644 0.00003 -0.00001 0.00108 0.00107 1.60751 D10 0.49064 -0.00007 0.00000 -0.00152 -0.00152 0.48912 D11 -3.12002 0.00003 0.00014 0.00042 0.00056 -3.11945 D12 -1.25910 -0.00002 0.00010 -0.00060 -0.00049 -1.25959 D13 -0.95999 -0.00004 0.00005 -0.00025 -0.00020 -0.96019 D14 -3.10389 0.00000 0.00002 0.00043 0.00045 -3.10344 D15 1.15308 -0.00002 -0.00001 0.00008 0.00007 1.15315 D16 -3.10389 0.00000 0.00002 0.00043 0.00045 -3.10344 D17 1.03539 0.00004 0.00000 0.00110 0.00110 1.03649 D18 -0.99082 0.00003 -0.00003 0.00075 0.00072 -0.99010 D19 1.15308 -0.00002 -0.00001 0.00008 0.00007 1.15315 D20 -0.99082 0.00003 -0.00003 0.00075 0.00072 -0.99010 D21 -3.01702 0.00001 -0.00007 0.00041 0.00034 -3.01668 D22 0.95999 0.00004 -0.00005 0.00025 0.00020 0.96019 D23 -1.15308 0.00002 0.00001 -0.00008 -0.00007 -1.15315 D24 3.10389 0.00000 -0.00002 -0.00043 -0.00045 3.10344 D25 -1.15308 0.00002 0.00001 -0.00008 -0.00007 -1.15315 D26 3.01702 -0.00001 0.00007 -0.00041 -0.00034 3.01668 D27 0.99082 -0.00003 0.00003 -0.00075 -0.00072 0.99010 D28 3.10389 0.00000 -0.00002 -0.00043 -0.00045 3.10344 D29 0.99082 -0.00003 0.00003 -0.00075 -0.00072 0.99010 D30 -1.03539 -0.00004 0.00000 -0.00110 -0.00110 -1.03649 D31 -1.60644 -0.00003 0.00001 -0.00108 -0.00107 -1.60751 D32 0.25448 -0.00008 -0.00002 -0.00210 -0.00212 0.25236 D33 2.92701 0.00002 0.00012 -0.00016 -0.00004 2.92697 D34 1.25910 0.00002 -0.00010 0.00060 0.00049 1.25959 D35 3.12002 -0.00003 -0.00014 -0.00042 -0.00056 3.11945 D36 -0.49064 0.00007 0.00000 0.00152 0.00152 -0.48912 D37 1.60644 0.00003 -0.00001 0.00108 0.00107 1.60751 D38 -2.92701 -0.00002 -0.00012 0.00016 0.00004 -2.92697 D39 -0.25448 0.00008 0.00002 0.00210 0.00212 -0.25236 D40 -1.25910 -0.00002 0.00010 -0.00060 -0.00049 -1.25959 D41 0.49064 -0.00007 0.00000 -0.00152 -0.00152 0.48912 D42 -3.12002 0.00003 0.00014 0.00042 0.00056 -3.11945 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001649 0.001800 YES RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-1.566050D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.3816 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.3816 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.0745 -DE/DX = -0.0002 ! ! R5 R(3,5) 1.0728 -DE/DX = 0.0001 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0114 ! ! R7 R(6,7) 1.0728 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.0745 -DE/DX = -0.0002 ! ! R9 R(6,14) 2.2 -DE/DX = -0.0114 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0002 ! ! R11 R(9,11) 1.3816 -DE/DX = -0.0002 ! ! R12 R(9,14) 1.3816 -DE/DX = -0.0002 ! ! R13 R(11,12) 1.0745 -DE/DX = -0.0002 ! ! R14 R(11,13) 1.0728 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0728 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.0745 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 118.094 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.094 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.955 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.7328 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.6564 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.9637 -DE/DX = 0.0 ! ! A8 A(4,3,11) 99.2125 -DE/DX = 0.0 ! ! A9 A(5,3,11) 93.9666 -DE/DX = -0.0001 ! ! A10 A(1,6,7) 119.7328 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.0537 -DE/DX = 0.0 ! ! A12 A(1,6,14) 99.6564 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.9637 -DE/DX = 0.0 ! ! A14 A(7,6,14) 93.9666 -DE/DX = -0.0001 ! ! A15 A(8,6,14) 99.2125 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.094 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.094 -DE/DX = 0.0 ! ! A18 A(11,9,14) 121.955 -DE/DX = 0.0 ! ! A19 A(3,11,9) 99.6564 -DE/DX = 0.0 ! ! A20 A(3,11,12) 99.2125 -DE/DX = 0.0 ! ! A21 A(3,11,13) 93.9666 -DE/DX = -0.0001 ! ! A22 A(9,11,12) 120.0537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.7328 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.9637 -DE/DX = 0.0 ! ! A25 A(6,14,9) 99.6564 -DE/DX = 0.0 ! ! A26 A(6,14,15) 93.9666 -DE/DX = -0.0001 ! ! A27 A(6,14,16) 99.2125 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.7328 -DE/DX = 0.0 ! ! A29 A(9,14,16) 120.0537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.9637 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 14.5806 -DE/DX = -0.0001 ! ! D2 D(2,1,3,5) 167.7051 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -92.0422 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 178.7639 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -28.1115 -DE/DX = 0.0001 ! ! D6 D(6,1,3,11) 72.1412 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -167.7051 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -14.5806 -DE/DX = 0.0001 ! ! D9 D(2,1,6,14) 92.0422 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 28.1115 -DE/DX = -0.0001 ! ! D11 D(3,1,6,8) -178.7639 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -72.1412 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -55.0035 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.84 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.0668 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.84 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.3235 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.7696 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.0668 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.7696 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.8628 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 55.0035 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.0668 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.84 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.0668 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.8628 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.7696 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.84 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.7696 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.3235 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -92.0422 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 14.5806 -DE/DX = -0.0001 ! ! D33 D(10,9,11,13) 167.7051 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 72.1412 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 178.7639 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -28.1115 -DE/DX = 0.0001 ! ! D37 D(10,9,14,6) 92.0422 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -167.7051 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -14.5806 -DE/DX = 0.0001 ! ! D40 D(11,9,14,6) -72.1412 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 28.1115 -DE/DX = -0.0001 ! ! D42 D(11,9,14,16) -178.7639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268637 1.448083 0.000000 2 1 0 1.272309 1.835059 0.000000 3 6 0 -0.280439 1.063651 1.208094 4 1 0 0.183239 1.363802 2.129733 5 1 0 -1.332185 0.863096 1.274707 6 6 0 -0.280439 1.063651 -1.208094 7 1 0 -1.332185 0.863096 -1.274707 8 1 0 0.183239 1.363802 -2.129733 9 6 0 -0.268637 -1.448083 0.000000 10 1 0 -1.272309 -1.835059 0.000000 11 6 0 0.280439 -1.063651 1.208094 12 1 0 -0.183239 -1.363802 2.129733 13 1 0 1.332185 -0.863096 1.274707 14 6 0 0.280439 -1.063651 -1.208094 15 1 0 1.332185 -0.863096 -1.274707 16 1 0 -0.183239 -1.363802 -2.129733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075689 0.000000 3 C 1.381580 2.113194 0.000000 4 H 2.133110 2.438015 1.074479 0.000000 5 H 2.128314 3.058264 1.072767 1.810604 0.000000 6 C 1.381580 2.113194 2.416188 3.383219 2.703829 7 H 2.128314 3.058264 2.703829 3.759977 2.549414 8 H 2.133110 2.438015 3.383219 4.259465 3.759977 9 C 2.945579 3.626780 2.787192 3.556212 2.845621 10 H 3.626780 4.465965 3.293299 4.109390 2.984712 11 C 2.787192 3.293299 2.200000 2.598344 2.513434 12 H 3.556212 4.109390 2.598344 2.752113 2.647682 13 H 2.845621 2.984712 2.513434 2.647682 3.174682 14 C 2.787192 3.293299 3.267715 4.128324 3.532310 15 H 2.845621 2.984712 3.532310 4.227216 4.071624 16 H 3.556212 4.109390 4.128324 5.071210 4.227216 6 7 8 9 10 6 C 0.000000 7 H 1.072767 0.000000 8 H 1.074479 1.810604 0.000000 9 C 2.787192 2.845621 3.556212 0.000000 10 H 3.293299 2.984712 4.109390 1.075689 0.000000 11 C 3.267715 3.532310 4.128324 1.381580 2.113194 12 H 4.128324 4.227216 5.071210 2.133110 2.438015 13 H 3.532310 4.071624 4.227216 2.128314 3.058264 14 C 2.200000 2.513434 2.598344 1.381580 2.113194 15 H 2.513434 3.174682 2.647682 2.128314 3.058264 16 H 2.598344 2.647682 2.752113 2.133110 2.438015 11 12 13 14 15 11 C 0.000000 12 H 1.074479 0.000000 13 H 1.072767 1.810604 0.000000 14 C 2.416188 3.383219 2.703829 0.000000 15 H 2.703829 3.759977 2.549414 1.072767 0.000000 16 H 3.383219 4.259465 3.759977 1.074479 1.810604 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 0.275438 1.446804 0.000000 2 1 0 1.280917 1.829060 0.000000 3 6 0 -0.275438 1.064957 1.208094 4 1 0 0.189645 1.362926 2.129733 5 1 0 -1.328115 0.869346 1.274707 6 6 0 -0.275438 1.064957 -1.208094 7 1 0 -1.328115 0.869346 -1.274707 8 1 0 0.189645 1.362926 -2.129733 9 6 0 -0.275438 -1.446804 0.000000 10 1 0 -1.280917 -1.829060 0.000000 11 6 0 0.275438 -1.064957 1.208094 12 1 0 -0.189645 -1.362926 2.129733 13 1 0 1.328115 -0.869346 1.274707 14 6 0 0.275438 -1.064957 -1.208094 15 1 0 1.328115 -0.869346 -1.274707 16 1 0 -0.189645 -1.362926 -2.129733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609000 3.6626989 2.3294188 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17060 -11.16994 -11.16969 -11.16944 -11.15294 Alpha occ. eigenvalues -- -11.15292 -1.08948 -1.03941 -0.93998 -0.87943 Alpha occ. eigenvalues -- -0.75816 -0.74733 -0.65306 -0.63683 -0.60326 Alpha occ. eigenvalues -- -0.57875 -0.52958 -0.51240 -0.50419 -0.49619 Alpha occ. eigenvalues -- -0.47974 -0.30268 -0.30073 Alpha virt. eigenvalues -- 0.15812 0.16872 0.28195 0.28803 0.31328 Alpha virt. eigenvalues -- 0.31962 0.32710 0.32987 0.37694 0.38166 Alpha virt. eigenvalues -- 0.38735 0.38756 0.41737 0.53933 0.53990 Alpha virt. eigenvalues -- 0.58222 0.58614 0.87526 0.88059 0.88555 Alpha virt. eigenvalues -- 0.93225 0.98220 0.99648 1.06214 1.07143 Alpha virt. eigenvalues -- 1.07228 1.08353 1.11671 1.13198 1.18316 Alpha virt. eigenvalues -- 1.24317 1.29982 1.30305 1.31629 1.33872 Alpha virt. eigenvalues -- 1.34730 1.38137 1.40416 1.41078 1.43287 Alpha virt. eigenvalues -- 1.46173 1.51047 1.60741 1.64735 1.65550 Alpha virt. eigenvalues -- 1.75710 1.86356 1.97244 2.23345 2.26162 Alpha virt. eigenvalues -- 2.66188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272444 0.405859 0.441341 -0.046023 -0.051700 0.441341 2 H 0.405859 0.464314 -0.040933 -0.002140 0.002200 -0.040933 3 C 0.441341 -0.040933 5.303863 0.389658 0.397041 -0.105989 4 H -0.046023 -0.002140 0.389658 0.471036 -0.023675 0.003062 5 H -0.051700 0.002200 0.397041 -0.023675 0.469897 0.000571 6 C 0.441341 -0.040933 -0.105989 0.003062 0.000571 5.303863 7 H -0.051700 0.002200 0.000571 -0.000016 0.001818 0.397041 8 H -0.046023 -0.002140 0.003062 -0.000058 -0.000016 0.389658 9 C -0.038403 0.000026 -0.036259 0.000509 -0.003728 -0.036259 10 H 0.000026 0.000003 0.000132 -0.000007 0.000267 0.000132 11 C -0.036259 0.000132 0.096536 -0.006572 -0.011830 -0.016830 12 H 0.000509 -0.000007 -0.006572 -0.000045 -0.000245 0.000123 13 H -0.003728 0.000267 -0.011830 -0.000245 0.000522 0.000322 14 C -0.036259 0.000132 -0.016830 0.000123 0.000322 0.096536 15 H -0.003728 0.000267 0.000322 -0.000005 0.000002 -0.011830 16 H 0.000509 -0.000007 0.000123 0.000000 -0.000005 -0.006572 7 8 9 10 11 12 1 C -0.051700 -0.046023 -0.038403 0.000026 -0.036259 0.000509 2 H 0.002200 -0.002140 0.000026 0.000003 0.000132 -0.000007 3 C 0.000571 0.003062 -0.036259 0.000132 0.096536 -0.006572 4 H -0.000016 -0.000058 0.000509 -0.000007 -0.006572 -0.000045 5 H 0.001818 -0.000016 -0.003728 0.000267 -0.011830 -0.000245 6 C 0.397041 0.389658 -0.036259 0.000132 -0.016830 0.000123 7 H 0.469897 -0.023675 -0.003728 0.000267 0.000322 -0.000005 8 H -0.023675 0.471036 0.000509 -0.000007 0.000123 0.000000 9 C -0.003728 0.000509 5.272444 0.405859 0.441341 -0.046023 10 H 0.000267 -0.000007 0.405859 0.464314 -0.040933 -0.002140 11 C 0.000322 0.000123 0.441341 -0.040933 5.303863 0.389658 12 H -0.000005 0.000000 -0.046023 -0.002140 0.389658 0.471036 13 H 0.000002 -0.000005 -0.051700 0.002200 0.397041 -0.023675 14 C -0.011830 -0.006572 0.441341 -0.040933 -0.105989 0.003062 15 H 0.000522 -0.000245 -0.051700 0.002200 0.000571 -0.000016 16 H -0.000245 -0.000045 -0.046023 -0.002140 0.003062 -0.000058 13 14 15 16 1 C -0.003728 -0.036259 -0.003728 0.000509 2 H 0.000267 0.000132 0.000267 -0.000007 3 C -0.011830 -0.016830 0.000322 0.000123 4 H -0.000245 0.000123 -0.000005 0.000000 5 H 0.000522 0.000322 0.000002 -0.000005 6 C 0.000322 0.096536 -0.011830 -0.006572 7 H 0.000002 -0.011830 0.000522 -0.000245 8 H -0.000005 -0.006572 -0.000245 -0.000045 9 C -0.051700 0.441341 -0.051700 -0.046023 10 H 0.002200 -0.040933 0.002200 -0.002140 11 C 0.397041 -0.105989 0.000571 0.003062 12 H -0.023675 0.003062 -0.000016 -0.000058 13 H 0.469897 0.000571 0.001818 -0.000016 14 C 0.000571 5.303863 0.397041 0.389658 15 H 0.001818 0.397041 0.469897 -0.023675 16 H -0.000016 0.389658 -0.023675 0.471036 Mulliken charges: 1 1 C -0.248208 2 H 0.210763 3 C -0.414236 4 H 0.214399 5 H 0.218559 6 C -0.414236 7 H 0.218559 8 H 0.214399 9 C -0.248208 10 H 0.210763 11 C -0.414236 12 H 0.214399 13 H 0.218559 14 C -0.414236 15 H 0.218559 16 H 0.214399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037445 3 C 0.018723 6 C 0.018723 9 C -0.037445 11 C 0.018723 14 C 0.018723 Electronic spatial extent (au): = 594.7894 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= -36.6918 YY= -43.8936 ZZ= -35.6195 XY= 2.0441 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0432 YY= -5.1586 ZZ= 3.1154 XY= 2.0441 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= -87.4259 YYYY= -440.8096 ZZZZ= -307.7877 XXXY= 5.6541 XXXZ= 0.0000 YYYX= 17.7082 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2437 XXZZ= -68.9795 YYZZ= -116.2063 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.0826 N-N= 2.276938355459D+02 E-N=-9.936579283246D+02 KE= 2.311133267732D+02 Symmetry AG KE= 7.469762420728D+01 Symmetry BG KE= 3.950841241622D+01 Symmetry AU KE= 4.126157580097D+01 Symmetry BU KE= 7.564571434869D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|DL2613|28-Oct-2015 |0||# opt=(modredundant,modredundant) hf/3-21g geom=connectivity integ ral=grid=ultrafine||freeze_ts||0,1|C,0.2686372532,1.4480826307,0.|H,1. 2723090804,1.835058799,0.|C,-0.2804391695,1.0636511992,1.2080938901|H, 0.1832394603,1.3638015685,2.129732559|H,-1.3321851534,0.8630961143,1.2 747071021|C,-0.2804391695,1.0636511992,-1.2080938901|H,-1.3321851534,0 .8630961143,-1.2747071021|H,0.1832394603,1.3638015685,-2.129732559|C,- 0.2686372532,-1.4480826307,0.|H,-1.2723090804,-1.835058799,0.|C,0.2804 391695,-1.0636511992,1.2080938901|H,-0.1832394603,-1.3638015685,2.1297 32559|H,1.3321851534,-0.8630961143,1.2747071021|C,0.2804391695,-1.0636 511992,-1.2080938901|H,1.3321851534,-0.8630961143,-1.2747071021|H,-0.1 832394603,-1.3638015685,-2.129732559||Version=EM64W-G09RevD.01|State=1 -AG|HF=-231.6151835|RMSD=1.390e-009|RMSF=3.211e-003|Dipole=0.,0.,0.|Qu adrupole=1.504648,-3.8209024,2.3162544,1.5448303,0.,0.|PG=C02H [SGH(C2 H2),X(C4H8)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 28 13:36:31 2015.