Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. 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 23-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\chair and boat\chair HF Opt freeze coord_alix.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=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=1/1,2,3; 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; 1/5=1,11=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=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09172 1.20564 0.25362 H -1.36587 2.1288 -0.22179 H -0.89499 1.27296 1.30567 C -1.06758 -1.21101 0.25319 H -1.36347 -2.13 -0.21789 H -0.91037 -1.27682 1.31281 C -1.44377 0.00363 -0.30725 H -1.80484 0.00062 -1.32083 C 1.09016 1.20688 -0.25357 H 1.36361 2.13027 0.2218 H 0.89294 1.27411 -1.30553 C 1.06896 -1.21005 -0.25302 H 1.36737 -2.12845 0.21774 H 0.91098 -1.27623 -1.3125 C 1.44378 0.00526 0.30705 H 1.80572 0.00266 1.32034 Add virtual bond connecting atoms C9 and C1 Dist= 4.23D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.15D+00. The following ModRedundant input section has been read: B 4 12 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0724 estimate D2E/DX2 ! ! R3 R(1,7) 1.3723 estimate D2E/DX2 ! ! R4 R(1,9) 2.2401 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0743 estimate D2E/DX2 ! ! R6 R(4,6) 1.0732 estimate D2E/DX2 ! ! R7 R(4,7) 1.3896 estimate D2E/DX2 ! ! R8 R(4,12) 2.1957 calc D2E/DXDY, step= 0.0026 ! ! R9 R(7,8) 1.076 estimate D2E/DX2 ! ! R10 R(9,10) 1.074 estimate D2E/DX2 ! ! R11 R(9,11) 1.0724 estimate D2E/DX2 ! ! R12 R(9,15) 1.3723 estimate D2E/DX2 ! ! R13 R(12,13) 1.0743 estimate D2E/DX2 ! ! R14 R(12,14) 1.0732 estimate D2E/DX2 ! ! R15 R(12,15) 1.3897 estimate D2E/DX2 ! ! R16 R(15,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2859 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.43 estimate D2E/DX2 ! ! A3 A(2,1,9) 98.5075 estimate D2E/DX2 ! ! A4 A(3,1,7) 120.1975 estimate D2E/DX2 ! ! A5 A(3,1,9) 92.4878 estimate D2E/DX2 ! ! A6 A(7,1,9) 99.0802 estimate D2E/DX2 ! ! A7 A(5,4,6) 114.8879 estimate D2E/DX2 ! ! A8 A(5,4,7) 119.7583 estimate D2E/DX2 ! ! A9 A(5,4,12) 99.6302 estimate D2E/DX2 ! ! A10 A(6,4,7) 119.4361 estimate D2E/DX2 ! ! A11 A(6,4,12) 94.8827 estimate D2E/DX2 ! ! A12 A(7,4,12) 99.791 estimate D2E/DX2 ! ! A13 A(1,7,4) 122.0951 estimate D2E/DX2 ! ! A14 A(1,7,8) 118.2639 estimate D2E/DX2 ! ! A15 A(4,7,8) 117.9254 estimate D2E/DX2 ! ! A16 A(1,9,10) 98.5259 estimate D2E/DX2 ! ! A17 A(1,9,11) 92.4651 estimate D2E/DX2 ! ! A18 A(1,9,15) 99.0911 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.2847 estimate D2E/DX2 ! ! A20 A(10,9,15) 120.4254 estimate D2E/DX2 ! ! A21 A(11,9,15) 120.2005 estimate D2E/DX2 ! ! A22 A(4,12,13) 99.7231 estimate D2E/DX2 ! ! A23 A(4,12,14) 94.8381 estimate D2E/DX2 ! ! A24 A(4,12,15) 99.7831 estimate D2E/DX2 ! ! A25 A(13,12,14) 114.8825 estimate D2E/DX2 ! ! A26 A(13,12,15) 119.7417 estimate D2E/DX2 ! ! A27 A(14,12,15) 119.4391 estimate D2E/DX2 ! ! A28 A(9,15,12) 122.1141 estimate D2E/DX2 ! ! A29 A(9,15,16) 118.2626 estimate D2E/DX2 ! ! A30 A(12,15,16) 117.915 estimate D2E/DX2 ! ! D1 D(2,1,7,4) 177.7229 estimate D2E/DX2 ! ! D2 D(2,1,7,8) 12.9636 estimate D2E/DX2 ! ! D3 D(3,1,7,4) -26.0721 estimate D2E/DX2 ! ! D4 D(3,1,7,8) 169.1686 estimate D2E/DX2 ! ! D5 D(9,1,7,4) 72.1996 estimate D2E/DX2 ! ! D6 D(9,1,7,8) -92.5597 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 59.2511 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.7727 estimate D2E/DX2 ! ! D9 D(2,1,9,15) -177.8896 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -56.7759 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -172.7997 estimate D2E/DX2 ! ! D12 D(3,1,9,15) 66.0834 estimate D2E/DX2 ! ! D13 D(7,1,9,10) -177.8931 estimate D2E/DX2 ! ! D14 D(7,1,9,11) 66.0831 estimate D2E/DX2 ! ! D15 D(7,1,9,15) -55.0338 estimate D2E/DX2 ! ! D16 D(5,4,7,1) -179.9627 estimate D2E/DX2 ! ! D17 D(5,4,7,8) -15.1542 estimate D2E/DX2 ! ! D18 D(6,4,7,1) 28.4834 estimate D2E/DX2 ! ! D19 D(6,4,7,8) -166.7082 estimate D2E/DX2 ! ! D20 D(12,4,7,1) -72.8524 estimate D2E/DX2 ! ! D21 D(12,4,7,8) 91.9561 estimate D2E/DX2 ! ! D22 D(5,4,12,13) -59.6567 estimate D2E/DX2 ! ! D23 D(5,4,12,14) 56.6336 estimate D2E/DX2 ! ! D24 D(5,4,12,15) 177.6397 estimate D2E/DX2 ! ! D25 D(6,4,12,13) 56.6329 estimate D2E/DX2 ! ! D26 D(6,4,12,14) 172.9233 estimate D2E/DX2 ! ! D27 D(6,4,12,15) -66.0706 estimate D2E/DX2 ! ! D28 D(7,4,12,13) 177.6488 estimate D2E/DX2 ! ! D29 D(7,4,12,14) -66.0609 estimate D2E/DX2 ! ! D30 D(7,4,12,15) 54.9452 estimate D2E/DX2 ! ! D31 D(1,9,15,12) 72.1805 estimate D2E/DX2 ! ! D32 D(1,9,15,16) -92.6095 estimate D2E/DX2 ! ! D33 D(10,9,15,12) 177.7315 estimate D2E/DX2 ! ! D34 D(10,9,15,16) 12.9415 estimate D2E/DX2 ! ! D35 D(11,9,15,12) -26.0718 estimate D2E/DX2 ! ! D36 D(11,9,15,16) 169.1382 estimate D2E/DX2 ! ! D37 D(4,12,15,9) -72.8231 estimate D2E/DX2 ! ! D38 D(4,12,15,16) 92.0172 estimate D2E/DX2 ! ! D39 D(13,12,15,9) 179.9656 estimate D2E/DX2 ! ! D40 D(13,12,15,16) -15.1941 estimate D2E/DX2 ! ! D41 D(14,12,15,9) 28.4558 estimate D2E/DX2 ! ! D42 D(14,12,15,16) -166.7039 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. 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 -1.091717 1.205637 0.253623 2 1 0 -1.365872 2.128795 -0.221785 3 1 0 -0.894987 1.272957 1.305671 4 6 0 -1.067584 -1.211010 0.253194 5 1 0 -1.363470 -2.130003 -0.217891 6 1 0 -0.910374 -1.276825 1.312806 7 6 0 -1.443768 0.003633 -0.307245 8 1 0 -1.804845 0.000620 -1.320829 9 6 0 1.090158 1.206876 -0.253572 10 1 0 1.363606 2.130269 0.221799 11 1 0 0.892939 1.274108 -1.305527 12 6 0 1.068956 -1.210046 -0.253024 13 1 0 1.367370 -2.128448 0.217742 14 1 0 0.910983 -1.276228 -1.312504 15 6 0 1.443775 0.005259 0.307054 16 1 0 1.805717 0.002660 1.320344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073963 0.000000 3 H 1.072398 1.813095 0.000000 4 C 2.416767 3.386574 2.703256 0.000000 5 H 3.379744 4.258801 3.757773 1.074252 0.000000 6 H 2.705064 3.763070 2.549838 1.073231 1.810040 7 C 1.372344 2.128306 2.124581 1.389591 2.137015 8 H 2.107016 2.435103 3.056989 2.118760 2.439433 9 C 2.240051 2.623553 2.525155 3.280066 4.142019 10 H 2.623846 2.765288 2.647830 4.132290 5.077420 11 H 2.524777 2.647114 3.164654 3.528324 4.226382 12 C 3.280354 4.132460 3.528726 2.195692 2.600817 13 H 4.143009 5.078181 4.227459 2.602297 2.765369 14 H 3.552916 4.238858 4.076115 2.523962 2.664628 15 C 2.805794 3.561347 2.841497 2.790902 3.565885 16 H 3.313634 4.117959 2.984572 3.296613 4.118028 6 7 8 9 10 6 H 0.000000 7 C 2.132756 0.000000 8 H 3.060715 1.075982 0.000000 9 C 3.553089 2.805611 3.312874 0.000000 10 H 4.239053 3.561435 4.117547 1.073968 0.000000 11 H 4.076134 2.840928 2.983295 1.072392 1.813081 12 C 2.524685 2.791011 3.296157 2.417015 3.386736 13 H 2.666936 3.567055 4.118626 3.379848 4.258721 14 H 3.195246 2.862418 3.001021 2.705411 3.763400 15 C 2.863092 2.952164 3.633670 1.372308 2.128230 16 H 3.002380 3.634308 4.473472 2.106982 2.434951 11 12 13 14 15 11 H 0.000000 12 C 2.703658 0.000000 13 H 3.758035 1.074306 0.000000 14 H 2.550410 1.073235 1.810033 0.000000 15 C 2.124574 1.389656 2.136942 2.132849 0.000000 16 H 3.056950 2.118717 2.439160 3.060718 1.075995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091717 -1.205637 -0.253623 2 1 0 -1.365872 -2.128795 0.221785 3 1 0 -0.894987 -1.272957 -1.305671 4 6 0 -1.067584 1.211010 -0.253194 5 1 0 -1.363470 2.130003 0.217891 6 1 0 -0.910374 1.276825 -1.312806 7 6 0 -1.443768 -0.003633 0.307245 8 1 0 -1.804845 -0.000620 1.320829 9 6 0 1.090158 -1.206876 0.253572 10 1 0 1.363606 -2.130269 -0.221799 11 1 0 0.892939 -1.274108 1.305527 12 6 0 1.068957 1.210046 0.253024 13 1 0 1.367370 2.128448 -0.217742 14 1 0 0.910983 1.276228 1.312504 15 6 0 1.443775 -0.005259 -0.307054 16 1 0 1.805717 -0.002660 -1.320344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581584 3.6277933 2.3152665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3034647271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614652223 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17124 -11.16843 -11.16770 -11.15324 Alpha occ. eigenvalues -- -11.15322 -1.08861 -1.04007 -0.93886 -0.88008 Alpha occ. eigenvalues -- -0.75760 -0.74717 -0.65298 -0.63739 -0.60303 Alpha occ. eigenvalues -- -0.57940 -0.52967 -0.51345 -0.50361 -0.49554 Alpha occ. eigenvalues -- -0.47922 -0.30492 -0.29784 Alpha virt. eigenvalues -- 0.15418 0.17118 0.28196 0.28800 0.31356 Alpha virt. eigenvalues -- 0.31798 0.32707 0.32973 0.37679 0.38193 Alpha virt. eigenvalues -- 0.38737 0.38764 0.41719 0.53982 0.53985 Alpha virt. eigenvalues -- 0.58317 0.58737 0.87396 0.87941 0.88689 Alpha virt. eigenvalues -- 0.93193 0.98283 0.99860 1.05989 1.07091 Alpha virt. eigenvalues -- 1.07167 1.08206 1.11495 1.13345 1.18048 Alpha virt. eigenvalues -- 1.24066 1.30029 1.30405 1.31674 1.33954 Alpha virt. eigenvalues -- 1.34780 1.38089 1.40355 1.40982 1.43306 Alpha virt. eigenvalues -- 1.46187 1.51227 1.60714 1.64450 1.65918 Alpha virt. eigenvalues -- 1.75699 1.85694 1.96938 2.22726 2.25926 Alpha virt. eigenvalues -- 2.65034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298932 0.390528 0.398176 -0.105348 0.003070 0.000687 2 H 0.390528 0.469676 -0.023456 0.003001 -0.000057 -0.000015 3 H 0.398176 -0.023456 0.467582 0.000473 -0.000013 0.001808 4 C -0.105348 0.003001 0.000473 5.298448 0.389153 0.395980 5 H 0.003070 -0.000057 -0.000013 0.389153 0.472241 -0.023692 6 H 0.000687 -0.000015 0.001808 0.395980 -0.023692 0.471121 7 C 0.455386 -0.046653 -0.051973 0.426876 -0.045842 -0.051604 8 H -0.041133 -0.002122 0.002200 -0.040392 -0.002115 0.002174 9 C 0.076644 -0.005264 -0.010513 -0.016490 0.000124 0.000312 10 H -0.005246 -0.000054 -0.000238 0.000109 0.000000 -0.000005 11 H -0.010528 -0.000239 0.000485 0.000301 -0.000005 0.000002 12 C -0.016472 0.000109 0.000301 0.116345 -0.007266 -0.011752 13 H 0.000123 0.000000 -0.000005 -0.007223 -0.000011 -0.000200 14 H 0.000313 -0.000005 0.000002 -0.011792 -0.000202 0.000498 15 C -0.033276 0.000450 -0.003694 -0.036088 0.000505 -0.003323 16 H 0.000073 -0.000006 0.000261 0.000186 -0.000007 0.000246 7 8 9 10 11 12 1 C 0.455386 -0.041133 0.076644 -0.005246 -0.010528 -0.016472 2 H -0.046653 -0.002122 -0.005264 -0.000054 -0.000239 0.000109 3 H -0.051973 0.002200 -0.010513 -0.000238 0.000485 0.000301 4 C 0.426876 -0.040392 -0.016490 0.000109 0.000301 0.116345 5 H -0.045842 -0.002115 0.000124 0.000000 -0.000005 -0.007266 6 H -0.051604 0.002174 0.000312 -0.000005 0.000002 -0.011752 7 C 5.270714 0.405711 -0.033322 0.000450 -0.003703 -0.036098 8 H 0.405711 0.463751 0.000071 -0.000006 0.000262 0.000188 9 C -0.033322 0.000071 5.299005 0.390537 0.398193 -0.105253 10 H 0.000450 -0.000006 0.390537 0.469697 -0.023461 0.002999 11 H -0.003703 0.000262 0.398193 -0.023461 0.467608 0.000471 12 C -0.036098 0.000188 -0.105253 0.002999 0.000471 5.298478 13 H 0.000504 -0.000007 0.003068 -0.000057 -0.000013 0.389157 14 H -0.003328 0.000247 0.000692 -0.000015 0.001806 0.395972 15 C -0.036969 0.000025 0.455389 -0.046665 -0.051975 0.426847 16 H 0.000026 0.000003 -0.041138 -0.002124 0.002200 -0.040409 13 14 15 16 1 C 0.000123 0.000313 -0.033276 0.000073 2 H 0.000000 -0.000005 0.000450 -0.000006 3 H -0.000005 0.000002 -0.003694 0.000261 4 C -0.007223 -0.011792 -0.036088 0.000186 5 H -0.000011 -0.000202 0.000505 -0.000007 6 H -0.000200 0.000498 -0.003323 0.000246 7 C 0.000504 -0.003328 -0.036969 0.000026 8 H -0.000007 0.000247 0.000025 0.000003 9 C 0.003068 0.000692 0.455389 -0.041138 10 H -0.000057 -0.000015 -0.046665 -0.002124 11 H -0.000013 0.001806 -0.051975 0.002200 12 C 0.389157 0.395972 0.426847 -0.040409 13 H 0.472296 -0.023705 -0.045855 -0.002118 14 H -0.023705 0.471176 -0.051598 0.002174 15 C -0.045855 -0.051598 5.270568 0.405708 16 H -0.002118 0.002174 0.405708 0.463777 Mulliken charges: 1 1 C -0.411930 2 H 0.214107 3 H 0.218603 4 C -0.413539 5 H 0.214119 6 H 0.217763 7 C -0.250174 8 H 0.211143 9 C -0.412056 10 H 0.214080 11 H 0.218594 12 C -0.413618 13 H 0.214046 14 H 0.217764 15 C -0.250049 16 H 0.211148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020780 4 C 0.018342 7 C -0.039031 9 C 0.020618 12 C 0.018191 15 C -0.038901 Electronic spatial extent (au): = 597.4175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0044 Z= -0.0001 Tot= 0.0044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9253 YY= -35.6297 ZZ= -36.5904 XY= 0.0070 XZ= -1.9015 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2101 YY= 3.0854 ZZ= 2.1247 XY= 0.0070 XZ= -1.9015 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0143 YYY= -0.3917 ZZZ= -0.0002 XYY= 0.0022 XXY= 0.4071 XXZ= -0.0077 XZZ= -0.0044 YZZ= -0.0292 YYZ= 0.0022 XYZ= 0.0909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.9525 YYYY= -307.8774 ZZZZ= -87.1391 XXXY= 0.0535 XXXZ= -13.6512 YYYX= 0.0208 YYYZ= 0.0117 ZZZX= -2.6020 ZZZY= 0.0020 XXYY= -116.9561 XXZZ= -79.3313 YYZZ= -68.7758 XXYZ= 0.0013 YYXZ= -4.1443 ZZXY= 0.0001 N-N= 2.273034647271D+02 E-N=-9.928718068572D+02 KE= 2.311060021472D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.005914612 0.000011784 -0.001373813 2 1 -0.000015789 -0.000001590 0.000000261 3 1 -0.000003701 0.000008197 0.000001767 4 6 0.017929971 0.000029116 -0.004262306 5 1 -0.000020699 -0.000036766 0.000009807 6 1 0.000016568 -0.000007432 0.000001260 7 6 0.000031732 -0.000037869 0.000022039 8 1 -0.000006291 0.000004933 -0.000007159 9 6 -0.005935248 0.000018161 0.001354310 10 1 0.000007449 -0.000001468 0.000001248 11 1 0.000011864 0.000006519 -0.000004914 12 6 -0.017876851 0.000113405 0.004264356 13 1 -0.000076504 -0.000021283 0.000002063 14 1 0.000013309 0.000002674 -0.000004385 15 6 0.000015082 -0.000098618 -0.000009413 16 1 -0.000005502 0.000010236 0.000004880 ------------------------------------------------------------------- Cartesian Forces: Max 0.017929971 RMS 0.003956497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017590267 RMS 0.002040268 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072034 RMS(Int)= 0.00014009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090518 1.205603 0.253340 2 1 0 -1.364391 2.128801 -0.222157 3 1 0 -0.893740 1.272939 1.305377 4 6 0 -1.067471 -1.211052 0.253274 5 1 0 -1.363675 -2.130000 -0.217697 6 1 0 -0.910214 -1.276845 1.312881 7 6 0 -1.443133 0.003664 -0.307333 8 1 0 -1.804256 0.000698 -1.320900 9 6 0 1.088960 1.206841 -0.253288 10 1 0 1.362125 2.130273 0.222170 11 1 0 0.891692 1.274088 -1.305233 12 6 0 1.068844 -1.210088 -0.253104 13 1 0 1.367576 -2.128445 0.217548 14 1 0 0.910822 -1.276249 -1.312578 15 6 0 1.443140 0.005289 0.307141 16 1 0 1.805128 0.002738 1.320415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073963 0.000000 3 H 1.072398 1.813111 0.000000 4 C 2.416765 3.386563 2.703204 0.000000 5 H 3.379754 4.258803 3.757737 1.074252 0.000000 6 H 2.705122 3.763115 2.549847 1.073231 1.810020 7 C 1.372351 2.128300 2.124552 1.389581 2.137024 8 H 2.106999 2.435064 3.056953 2.118776 2.439475 9 C 2.237588 2.621051 2.522876 3.279177 4.141400 10 H 2.621344 2.762484 2.645238 4.131386 5.076751 11 H 2.522498 2.644522 3.162760 3.527489 4.225782 12 C 3.279465 4.131557 3.527892 2.195509 2.600892 13 H 4.142389 5.077511 4.226859 2.602372 2.765714 14 H 3.552049 4.237921 4.075351 2.523843 2.664769 15 C 2.804117 3.559731 2.839792 2.790260 3.565548 16 H 3.312145 4.116493 2.982872 3.296042 4.117727 6 7 8 9 10 6 H 0.000000 7 C 2.132791 0.000000 8 H 3.060756 1.075982 0.000000 9 C 3.552221 2.803934 3.311385 0.000000 10 H 4.238115 3.559819 4.116081 1.073968 0.000000 11 H 4.075370 2.839223 2.981594 1.072392 1.813097 12 C 2.524566 2.790369 3.295586 2.417013 3.386726 13 H 2.667078 3.566717 4.118323 3.379859 4.258724 14 H 3.195185 2.861782 3.000385 2.705469 3.763445 15 C 2.862456 2.950958 3.632646 1.372316 2.128224 16 H 3.001744 3.633285 4.472605 2.106966 2.434913 11 12 13 14 15 11 H 0.000000 12 C 2.703607 0.000000 13 H 3.757999 1.074306 0.000000 14 H 2.550419 1.073235 1.810013 0.000000 15 C 2.124546 1.389646 2.136951 2.132884 0.000000 16 H 3.056915 2.118732 2.439202 3.060758 1.075995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090523 -1.205608 -0.253340 2 1 0 -1.364400 -2.128805 0.222157 3 1 0 -0.893745 -1.272945 -1.305377 4 6 0 -1.067465 1.211046 -0.253274 5 1 0 -1.363666 2.129996 0.217697 6 1 0 -0.910208 1.276838 -1.312881 7 6 0 -1.443133 -0.003668 0.307333 8 1 0 -1.804256 -0.000700 1.320900 9 6 0 1.088955 -1.206855 0.253288 10 1 0 1.362116 -2.130289 -0.222170 11 1 0 0.891687 -1.274102 1.305233 12 6 0 1.068849 1.210074 0.253104 13 1 0 1.367585 2.128429 -0.217548 14 1 0 0.910828 1.276235 1.312578 15 6 0 1.443140 -0.005305 -0.307141 16 1 0 1.805128 -0.002755 -1.320415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5582014 3.6311997 2.3166329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3424204032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt freeze coord_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614686542 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006082859 0.000132551 -0.001311430 2 1 -0.000053281 -0.000000370 0.000017829 3 1 -0.000083718 0.000019388 0.000019202 4 6 0.017739625 0.000164251 -0.004303425 5 1 -0.000004699 -0.000036546 -0.000002817 6 1 0.000030720 -0.000002623 -0.000004320 7 6 -0.000098258 -0.000303625 0.000029832 8 1 -0.000002843 -0.000002753 -0.000008955 9 6 -0.006103628 0.000138688 0.001292037 10 1 0.000044879 -0.000000212 -0.000016314 11 1 0.000091950 0.000017798 -0.000022385 12 6 -0.017686735 0.000248727 0.004305322 13 1 -0.000092444 -0.000021088 0.000014721 14 1 -0.000000861 0.000007436 0.000001219 15 6 0.000145336 -0.000364181 -0.000017173 16 1 -0.000008903 0.000002559 0.000006656 ------------------------------------------------------------------- Cartesian Forces: Max 0.017739625 RMS 0.003933381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017434840 RMS 0.002021957 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071787 RMS(Int)= 0.00014024 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091604 1.205671 0.253703 2 1 0 -1.366084 2.128791 -0.221594 3 1 0 -0.894830 1.272977 1.305743 4 6 0 -1.066387 -1.210968 0.252905 5 1 0 -1.361996 -2.130005 -0.218268 6 1 0 -0.909130 -1.276804 1.312509 7 6 0 -1.443142 0.003603 -0.307332 8 1 0 -1.804263 0.000542 -1.320900 9 6 0 1.090046 1.206911 -0.253652 10 1 0 1.363819 2.130265 0.221608 11 1 0 0.892783 1.274127 -1.305599 12 6 0 1.067759 -1.210005 -0.252736 13 1 0 1.365896 -2.128452 0.218118 14 1 0 0.909739 -1.276209 -1.312207 15 6 0 1.443149 0.005228 0.307141 16 1 0 1.805135 0.002582 1.320415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073963 0.000000 3 H 1.072398 1.813079 0.000000 4 C 2.416771 3.386584 2.703309 0.000000 5 H 3.379734 4.258799 3.757810 1.074252 0.000000 6 H 2.705005 3.763025 2.549830 1.073231 1.810060 7 C 1.372336 2.128312 2.124610 1.389601 2.137007 8 H 2.107034 2.435142 3.057026 2.118744 2.439391 9 C 2.239868 2.623636 2.525036 3.279167 4.141107 10 H 2.623929 2.765646 2.647978 4.131672 5.076756 11 H 2.524659 2.647262 3.164596 3.527461 4.225450 12 C 3.279455 4.131842 3.527862 2.193229 2.598326 13 H 4.142095 5.077517 4.226527 2.599805 2.762577 14 H 3.552066 4.238257 4.075349 2.521686 2.662038 15 C 2.805155 3.561021 2.840870 2.789237 3.564283 16 H 3.313065 4.117668 2.983945 3.295135 4.116574 6 7 8 9 10 6 H 0.000000 7 C 2.132721 0.000000 8 H 3.060673 1.075982 0.000000 9 C 3.552239 2.804972 3.312305 0.000000 10 H 4.238453 3.561109 4.117255 1.073968 0.000000 11 H 4.075369 2.840301 2.982668 1.072392 1.813066 12 C 2.522409 2.789346 3.294679 2.417018 3.386747 13 H 2.664347 3.565452 4.117172 3.379838 4.258719 14 H 3.193340 2.860723 2.999329 2.705352 3.763355 15 C 2.861397 2.950975 3.632661 1.372301 2.128236 16 H 3.000688 3.633299 4.472617 2.107000 2.434990 11 12 13 14 15 11 H 0.000000 12 C 2.703711 0.000000 13 H 3.758071 1.074306 0.000000 14 H 2.550401 1.073235 1.810053 0.000000 15 C 2.124603 1.389666 2.136933 2.132814 0.000000 16 H 3.056987 2.118701 2.439117 3.060676 1.075995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091608 -1.205658 -0.253703 2 1 0 -1.366090 -2.128777 0.221594 3 1 0 -0.894834 -1.272964 -1.305743 4 6 0 -1.066383 1.210981 -0.252905 5 1 0 -1.361989 2.130019 0.218268 6 1 0 -0.909127 1.276817 -1.312509 7 6 0 -1.443142 -0.003589 0.307332 8 1 0 -1.804263 -0.000527 1.320900 9 6 0 1.090042 -1.206904 0.253652 10 1 0 1.363812 -2.130259 -0.221608 11 1 0 0.892779 -1.274120 1.305599 12 6 0 1.067763 1.210012 0.252736 13 1 0 1.365903 2.128458 -0.218118 14 1 0 0.909742 1.276216 1.312207 15 6 0 1.443149 -0.005223 -0.307141 16 1 0 1.805135 -0.002577 -1.320415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5582430 3.6311508 2.3166215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3426130749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt freeze coord_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614740022 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.005721163 -0.000128172 -0.001416366 2 1 -0.000000842 -0.000001297 -0.000011144 3 1 0.000010290 0.000004902 -0.000004309 4 6 0.018132412 -0.000099068 -0.004204182 5 1 -0.000065505 -0.000038181 0.000030053 6 1 -0.000064410 -0.000019572 0.000019154 7 6 -0.000095342 0.000238491 0.000026780 8 1 -0.000004361 0.000012961 -0.000008646 9 6 -0.005741608 -0.000121470 0.001396768 10 1 -0.000007482 -0.000001191 0.000012660 11 1 -0.000002138 0.000003225 0.000001174 12 6 -0.018078968 -0.000014827 0.004206439 13 1 -0.000031992 -0.000022596 -0.000018170 14 1 0.000094425 -0.000009324 -0.000022366 15 6 0.000141822 0.000177874 -0.000014213 16 1 -0.000007463 0.000018246 0.000006368 ------------------------------------------------------------------- Cartesian Forces: Max 0.018132412 RMS 0.003981314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017529100 RMS 0.002029037 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04823 0.00786 0.01518 0.01780 0.02378 Eigenvalues --- 0.02414 0.03565 0.04691 0.05992 0.06127 Eigenvalues --- 0.06151 0.06347 0.06705 0.07124 0.07321 Eigenvalues --- 0.07926 0.07942 0.08043 0.08264 0.08322 Eigenvalues --- 0.08932 0.09368 0.11147 0.13879 0.15213 Eigenvalues --- 0.15505 0.16905 0.22052 0.36483 0.36484 Eigenvalues --- 0.36691 0.36698 0.36733 0.36734 0.36824 Eigenvalues --- 0.36826 0.36929 0.36930 0.44212 0.47065 Eigenvalues --- 0.49397 0.50079 Eigenvectors required to have negative eigenvalues: R8 R4 A18 A6 A24 1 0.64746 -0.58609 0.11284 0.11271 -0.11220 A12 R7 R15 D16 D39 1 -0.11207 -0.09219 -0.09218 0.08985 0.08963 RFO step: Lambda0=1.414474888D-03 Lambda=-7.84868553D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.02692792 RMS(Int)= 0.00651653 Iteration 2 RMS(Cart)= 0.00906262 RMS(Int)= 0.00022839 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00022819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 0.00000 0.00000 0.00052 0.00052 2.03002 R2 2.02654 0.00000 0.00000 0.00020 0.00020 2.02674 R3 2.59335 -0.00002 0.00000 0.01085 0.01083 2.60419 R4 4.23308 -0.00691 0.00000 -0.26324 -0.26325 3.96983 R5 2.03004 0.00003 0.00000 0.00052 0.00052 2.03057 R6 2.02811 0.00000 0.00000 -0.00007 -0.00007 2.02804 R7 2.62595 0.00002 0.00000 -0.00719 -0.00718 2.61877 R8 4.14926 -0.01759 0.00000 -0.12635 -0.12634 4.02292 R9 2.03331 0.00001 0.00000 0.00015 0.00015 2.03346 R10 2.02950 0.00000 0.00000 0.00052 0.00052 2.03003 R11 2.02653 0.00000 0.00000 0.00020 0.00020 2.02673 R12 2.59329 0.00000 0.00000 0.01087 0.01086 2.60414 R13 2.03014 0.00000 0.00000 0.00046 0.00046 2.03061 R14 2.02812 0.00000 0.00000 -0.00007 -0.00007 2.02804 R15 2.62607 -0.00002 0.00000 -0.00724 -0.00723 2.61884 R16 2.03334 0.00000 0.00000 0.00014 0.00014 2.03347 A1 2.01212 -0.00007 0.00000 -0.00775 -0.00825 2.00387 A2 2.10190 0.00005 0.00000 -0.00845 -0.00893 2.09297 A3 1.71928 0.00069 0.00000 0.00474 0.00475 1.72403 A4 2.09784 0.00015 0.00000 -0.00771 -0.00881 2.08904 A5 1.61422 0.00013 0.00000 0.02454 0.02461 1.63883 A6 1.72928 -0.00109 0.00000 0.03013 0.03031 1.75959 A7 2.00517 0.00008 0.00000 -0.00311 -0.00317 2.00200 A8 2.09018 -0.00007 0.00000 -0.00400 -0.00403 2.08615 A9 1.73887 -0.00064 0.00000 0.00910 0.00901 1.74788 A10 2.08455 -0.00017 0.00000 -0.00187 -0.00201 2.08254 A11 1.65602 -0.00014 0.00000 0.00502 0.00499 1.66100 A12 1.74168 0.00107 0.00000 0.00479 0.00499 1.74667 A13 2.13096 0.00003 0.00000 -0.01364 -0.01410 2.11686 A14 2.06409 0.00008 0.00000 0.00291 0.00284 2.06693 A15 2.05819 -0.00010 0.00000 0.00250 0.00244 2.06063 A16 1.71960 0.00069 0.00000 0.00465 0.00467 1.72427 A17 1.61382 0.00014 0.00000 0.02466 0.02473 1.63855 A18 1.72947 -0.00110 0.00000 0.03005 0.03023 1.75970 A19 2.01210 -0.00007 0.00000 -0.00775 -0.00824 2.00386 A20 2.10182 0.00005 0.00000 -0.00844 -0.00892 2.09290 A21 2.09789 0.00015 0.00000 -0.00772 -0.00881 2.08909 A22 1.74050 -0.00074 0.00000 0.00853 0.00844 1.74894 A23 1.65524 -0.00011 0.00000 0.00524 0.00521 1.66045 A24 1.74154 0.00112 0.00000 0.00489 0.00509 1.74663 A25 2.00508 0.00008 0.00000 -0.00307 -0.00313 2.00195 A26 2.08989 -0.00005 0.00000 -0.00391 -0.00393 2.08596 A27 2.08461 -0.00019 0.00000 -0.00190 -0.00205 2.08256 A28 2.13129 -0.00002 0.00000 -0.01376 -0.01422 2.11707 A29 2.06407 0.00009 0.00000 0.00294 0.00286 2.06694 A30 2.05801 -0.00008 0.00000 0.00258 0.00252 2.06052 D1 3.10185 -0.00030 0.00000 0.00077 0.00070 3.10255 D2 0.22626 -0.00029 0.00000 0.03610 0.03595 0.26221 D3 -0.45504 0.00004 0.00000 -0.06743 -0.06719 -0.52224 D4 2.95255 0.00005 0.00000 -0.03210 -0.03193 2.92062 D5 1.26012 -0.00044 0.00000 -0.02187 -0.02180 1.23832 D6 -1.61547 -0.00043 0.00000 0.01346 0.01346 -1.60202 D7 1.03413 0.00001 0.00000 -0.00459 -0.00468 1.02945 D8 -0.99087 -0.00003 0.00000 -0.00191 -0.00176 -0.99263 D9 -3.10476 -0.00005 0.00000 -0.00366 -0.00376 -3.10852 D10 -0.99093 -0.00003 0.00000 -0.00189 -0.00174 -0.99266 D11 -3.01592 -0.00007 0.00000 0.00079 0.00119 -3.01474 D12 1.15337 -0.00008 0.00000 -0.00096 -0.00082 1.15255 D13 -3.10482 -0.00005 0.00000 -0.00364 -0.00374 -3.10856 D14 1.15337 -0.00008 0.00000 -0.00096 -0.00081 1.15255 D15 -0.96052 -0.00010 0.00000 -0.00271 -0.00282 -0.96334 D16 -3.14094 -0.00031 0.00000 0.02345 0.02338 -3.11757 D17 -0.26449 -0.00030 0.00000 -0.01170 -0.01169 -0.27618 D18 0.49713 0.00003 0.00000 0.04444 0.04440 0.54152 D19 -2.90961 0.00004 0.00000 0.00930 0.00933 -2.90028 D20 -1.27151 -0.00042 0.00000 0.03611 0.03603 -1.23548 D21 1.60494 -0.00040 0.00000 0.00097 0.00097 1.60590 D22 -1.04121 0.00004 0.00000 0.00397 0.00398 -1.03723 D23 0.98844 -0.00003 0.00000 0.00355 0.00355 0.99199 D24 3.10040 -0.00003 0.00000 0.00389 0.00382 3.10422 D25 0.98843 -0.00003 0.00000 0.00355 0.00355 0.99198 D26 3.01808 -0.00010 0.00000 0.00313 0.00312 3.02120 D27 -1.15315 -0.00010 0.00000 0.00348 0.00339 -1.14976 D28 3.10056 -0.00002 0.00000 0.00386 0.00379 3.10434 D29 -1.15298 -0.00009 0.00000 0.00344 0.00336 -1.14962 D30 0.95897 -0.00009 0.00000 0.00379 0.00363 0.96260 D31 1.25979 -0.00044 0.00000 -0.02182 -0.02175 1.23804 D32 -1.61634 -0.00042 0.00000 0.01365 0.01364 -1.60270 D33 3.10200 -0.00031 0.00000 0.00067 0.00060 3.10260 D34 0.22587 -0.00029 0.00000 0.03614 0.03600 0.26187 D35 -0.45504 0.00003 0.00000 -0.06747 -0.06723 -0.52227 D36 2.95202 0.00005 0.00000 -0.03200 -0.03184 2.92018 D37 -1.27100 -0.00045 0.00000 0.03596 0.03588 -1.23512 D38 1.60600 -0.00045 0.00000 0.00068 0.00067 1.60668 D39 3.14099 -0.00027 0.00000 0.02388 0.02381 -3.11839 D40 -0.26519 -0.00027 0.00000 -0.01140 -0.01140 -0.27658 D41 0.49665 0.00005 0.00000 0.04460 0.04455 0.54120 D42 -2.90953 0.00005 0.00000 0.00932 0.00935 -2.90018 Item Value Threshold Converged? Maximum Force 0.017590 0.000450 NO RMS Force 0.002040 0.000300 NO Maximum Displacement 0.129088 0.001800 NO RMS Displacement 0.034653 0.001200 NO Predicted change in Energy=-3.112200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023406 1.201763 0.239652 2 1 0 -1.302828 2.125706 -0.231777 3 1 0 -0.850794 1.269641 1.295997 4 6 0 -1.034781 -1.207155 0.246551 5 1 0 -1.339850 -2.125988 -0.219594 6 1 0 -0.881739 -1.271310 1.306838 7 6 0 -1.417582 0.001977 -0.311918 8 1 0 -1.783263 -0.000991 -1.323933 9 6 0 1.021934 1.202968 -0.239631 10 1 0 1.300520 2.127181 0.231769 11 1 0 0.848955 1.270738 -1.295916 12 6 0 1.036190 -1.206093 -0.246418 13 1 0 1.343298 -2.124388 0.219500 14 1 0 0.882624 -1.270540 -1.306612 15 6 0 1.417637 0.003636 0.311780 16 1 0 1.783975 0.001110 1.323567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.072504 1.808666 0.000000 4 C 2.408955 3.377662 2.696239 0.000000 5 H 3.374163 4.251873 3.750532 1.074529 0.000000 6 H 2.697230 3.752914 2.541163 1.073194 1.808407 7 C 1.378076 2.128336 2.124526 1.385794 2.131385 8 H 2.113954 2.438537 3.057456 2.116950 2.435527 9 C 2.100746 2.501205 2.422748 3.205487 4.081712 10 H 2.501418 2.644295 2.548746 4.070829 5.026404 11 H 2.422491 2.548241 3.099542 3.473848 4.181756 12 C 3.205616 4.070885 3.474048 2.128836 2.548037 13 H 4.082276 5.026821 4.182382 2.548982 2.718839 14 H 3.483700 4.179229 4.028750 2.468355 2.617784 15 C 2.720185 3.492787 2.777990 2.735804 3.524399 16 H 3.240035 4.057259 2.924369 3.250423 4.082177 6 7 8 9 10 6 H 0.000000 7 C 2.128088 0.000000 8 H 3.057354 1.076060 0.000000 9 C 3.483905 2.720082 3.239500 0.000000 10 H 4.179447 3.492875 4.056975 1.074243 0.000000 11 H 4.028851 2.777624 2.923466 1.072499 1.808654 12 C 2.468868 2.735822 3.250020 2.409113 3.377759 13 H 2.619320 3.525095 4.082449 3.374222 4.251803 14 H 3.153268 2.810634 2.952797 2.697424 3.753100 15 C 2.811185 2.903011 3.594627 1.378054 2.128277 16 H 2.953873 3.595105 4.442347 2.113943 2.438428 11 12 13 14 15 11 H 0.000000 12 C 2.696516 0.000000 13 H 3.750699 1.074551 0.000000 14 H 2.541523 1.073195 1.808396 0.000000 15 C 2.124532 1.385832 2.131321 2.128134 0.000000 16 H 3.057435 2.116925 2.435344 3.057346 1.076068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019937 -1.202275 -0.253338 2 1 0 -1.305505 -2.126261 0.214307 3 1 0 -0.833182 -1.270124 -1.307276 4 6 0 -1.031592 1.206641 -0.260390 5 1 0 -1.343018 2.125427 0.201628 6 1 0 -0.864373 1.270822 -1.318532 7 6 0 -1.421651 -0.002550 0.292903 8 1 0 -1.800853 0.000359 1.299930 9 6 0 1.018801 -1.203164 0.253295 10 1 0 1.303818 -2.127333 -0.214332 11 1 0 0.831701 -1.270962 1.307169 12 6 0 1.032592 1.205900 0.260271 13 1 0 1.345770 2.124243 -0.201492 14 1 0 0.864831 1.270320 1.318313 15 6 0 1.421668 -0.003769 -0.292768 16 1 0 1.801523 -0.001185 -1.299557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901919 3.8496324 2.4076022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0148516833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt freeze coord_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000002 0.006000 -0.000074 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.617806950 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.008977985 0.004475588 0.000236973 2 1 -0.001300721 0.000365893 0.000466874 3 1 -0.002120184 0.000238215 0.000830787 4 6 0.006608384 0.001579033 -0.003032920 5 1 0.000369135 -0.000431379 0.000000132 6 1 0.000277227 -0.000301495 0.000033720 7 6 -0.002777536 -0.006201385 -0.000611645 8 1 0.000127476 0.000256906 0.000080117 9 6 -0.008996902 0.004470687 -0.000243732 10 1 0.001292286 0.000368074 -0.000466008 11 1 0.002127534 0.000238511 -0.000834693 12 6 -0.006575645 0.001646068 0.003025835 13 1 -0.000430719 -0.000431185 0.000012510 14 1 -0.000254203 -0.000298056 -0.000036196 15 6 0.002813266 -0.006236371 0.000618854 16 1 -0.000137381 0.000260896 -0.000080608 ------------------------------------------------------------------- Cartesian Forces: Max 0.008996902 RMS 0.002963925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007270491 RMS 0.001309285 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05272 0.00810 0.01524 0.01886 0.02388 Eigenvalues --- 0.02436 0.03565 0.04632 0.06026 0.06138 Eigenvalues --- 0.06201 0.06310 0.06859 0.07200 0.07250 Eigenvalues --- 0.07866 0.07922 0.08085 0.08255 0.08501 Eigenvalues --- 0.09055 0.09342 0.11283 0.14101 0.15027 Eigenvalues --- 0.15360 0.16917 0.22063 0.36483 0.36484 Eigenvalues --- 0.36692 0.36698 0.36733 0.36735 0.36824 Eigenvalues --- 0.36826 0.36929 0.36931 0.44092 0.46972 Eigenvalues --- 0.49390 0.50146 Eigenvectors required to have negative eigenvalues: R4 R8 A18 A6 A24 1 0.62228 -0.59899 -0.11589 -0.11580 0.10415 A12 D2 D34 D16 D39 1 0.10403 -0.09659 -0.09656 -0.09438 -0.09438 RFO step: Lambda0=4.308055966D-06 Lambda=-3.00319914D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02826517 RMS(Int)= 0.00137422 Iteration 2 RMS(Cart)= 0.00176636 RMS(Int)= 0.00042605 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00042605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00045 0.00000 0.00279 0.00279 2.03281 R2 2.02674 0.00049 0.00000 0.00242 0.00242 2.02916 R3 2.60419 0.00558 0.00000 0.01927 0.01922 2.62340 R4 3.96983 -0.00308 0.00000 -0.16754 -0.16762 3.80221 R5 2.03057 0.00026 0.00000 0.00201 0.00201 2.03258 R6 2.02804 0.00009 0.00000 0.00094 0.00094 2.02899 R7 2.61877 -0.00096 0.00000 0.00311 0.00316 2.62193 R8 4.02292 -0.00727 0.00000 -0.21217 -0.21209 3.81083 R9 2.03346 -0.00012 0.00000 -0.00051 -0.00051 2.03295 R10 2.03003 0.00045 0.00000 0.00279 0.00279 2.03281 R11 2.02673 0.00049 0.00000 0.00243 0.00243 2.02915 R12 2.60414 0.00560 0.00000 0.01931 0.01926 2.62340 R13 2.03061 0.00025 0.00000 0.00197 0.00197 2.03258 R14 2.02804 0.00009 0.00000 0.00094 0.00094 2.02899 R15 2.61884 -0.00098 0.00000 0.00305 0.00310 2.62194 R16 2.03347 -0.00012 0.00000 -0.00052 -0.00052 2.03295 A1 2.00387 -0.00035 0.00000 -0.01491 -0.01658 1.98729 A2 2.09297 0.00007 0.00000 -0.01078 -0.01165 2.08133 A3 1.72403 0.00095 0.00000 0.02731 0.02734 1.75137 A4 2.08904 -0.00050 0.00000 -0.01415 -0.01563 2.07340 A5 1.63883 0.00174 0.00000 0.04267 0.04286 1.68168 A6 1.75959 -0.00091 0.00000 0.01650 0.01661 1.77620 A7 2.00200 -0.00007 0.00000 -0.01133 -0.01149 1.99051 A8 2.08615 0.00006 0.00000 -0.00401 -0.00423 2.08192 A9 1.74788 -0.00049 0.00000 0.00104 0.00090 1.74879 A10 2.08254 0.00008 0.00000 -0.00532 -0.00594 2.07660 A11 1.66100 -0.00064 0.00000 0.01180 0.01174 1.67275 A12 1.74667 0.00094 0.00000 0.02784 0.02810 1.77477 A13 2.11686 0.00018 0.00000 -0.01061 -0.01147 2.10538 A14 2.06693 -0.00039 0.00000 -0.00427 -0.00436 2.06257 A15 2.06063 0.00015 0.00000 0.00235 0.00223 2.06286 A16 1.72427 0.00094 0.00000 0.02714 0.02717 1.75144 A17 1.63855 0.00175 0.00000 0.04289 0.04307 1.68162 A18 1.75970 -0.00092 0.00000 0.01639 0.01651 1.77621 A19 2.00386 -0.00035 0.00000 -0.01490 -0.01657 1.98729 A20 2.09290 0.00007 0.00000 -0.01074 -0.01160 2.08130 A21 2.08909 -0.00051 0.00000 -0.01417 -0.01566 2.07343 A22 1.74894 -0.00055 0.00000 0.00011 -0.00002 1.74892 A23 1.66045 -0.00062 0.00000 0.01222 0.01216 1.67261 A24 1.74663 0.00097 0.00000 0.02792 0.02819 1.77481 A25 2.00195 -0.00007 0.00000 -0.01128 -0.01143 1.99052 A26 2.08596 0.00007 0.00000 -0.00386 -0.00406 2.08190 A27 2.08256 0.00007 0.00000 -0.00534 -0.00597 2.07659 A28 2.11707 0.00015 0.00000 -0.01079 -0.01165 2.10542 A29 2.06694 -0.00038 0.00000 -0.00426 -0.00435 2.06258 A30 2.06052 0.00017 0.00000 0.00246 0.00233 2.06285 D1 3.10255 0.00068 0.00000 0.00017 -0.00004 3.10250 D2 0.26221 0.00087 0.00000 0.04718 0.04678 0.30899 D3 -0.52224 -0.00125 0.00000 -0.09647 -0.09591 -0.61814 D4 2.92062 -0.00106 0.00000 -0.04947 -0.04909 2.87153 D5 1.23832 0.00011 0.00000 -0.03978 -0.03968 1.19864 D6 -1.60202 0.00030 0.00000 0.00722 0.00714 -1.59488 D7 1.02945 0.00012 0.00000 -0.00082 -0.00056 1.02889 D8 -0.99263 -0.00002 0.00000 0.00156 0.00167 -0.99096 D9 -3.10852 0.00022 0.00000 0.00170 0.00190 -3.10662 D10 -0.99266 -0.00002 0.00000 0.00159 0.00170 -0.99096 D11 -3.01474 -0.00016 0.00000 0.00397 0.00393 -3.01081 D12 1.15255 0.00008 0.00000 0.00411 0.00416 1.15672 D13 -3.10856 0.00022 0.00000 0.00174 0.00194 -3.10661 D14 1.15255 0.00008 0.00000 0.00412 0.00417 1.15673 D15 -0.96334 0.00032 0.00000 0.00425 0.00440 -0.95893 D16 -3.11757 0.00030 0.00000 0.02007 0.02005 -3.09752 D17 -0.27618 0.00002 0.00000 -0.02787 -0.02787 -0.30406 D18 0.54152 0.00018 0.00000 0.06739 0.06731 0.60884 D19 -2.90028 -0.00010 0.00000 0.01946 0.01939 -2.88089 D20 -1.23548 0.00034 0.00000 0.03799 0.03798 -1.19750 D21 1.60590 0.00006 0.00000 -0.00994 -0.00995 1.59596 D22 -1.03723 0.00037 0.00000 0.00625 0.00635 -1.03087 D23 0.99199 0.00004 0.00000 -0.00240 -0.00247 0.98953 D24 3.10422 0.00016 0.00000 0.00117 0.00117 3.10539 D25 0.99198 0.00004 0.00000 -0.00238 -0.00246 0.98953 D26 3.02120 -0.00029 0.00000 -0.01103 -0.01128 3.00993 D27 -1.14976 -0.00017 0.00000 -0.00747 -0.00764 -1.15739 D28 3.10434 0.00016 0.00000 0.00109 0.00109 3.10543 D29 -1.14962 -0.00017 0.00000 -0.00755 -0.00773 -1.15735 D30 0.96260 -0.00005 0.00000 -0.00399 -0.00409 0.95851 D31 1.23804 0.00012 0.00000 -0.03962 -0.03952 1.19852 D32 -1.60270 0.00031 0.00000 0.00765 0.00756 -1.59513 D33 3.10260 0.00067 0.00000 0.00007 -0.00014 3.10246 D34 0.26187 0.00087 0.00000 0.04735 0.04694 0.30881 D35 -0.52227 -0.00125 0.00000 -0.09650 -0.09593 -0.61820 D36 2.92018 -0.00106 0.00000 -0.04923 -0.04885 2.87133 D37 -1.23512 0.00031 0.00000 0.03774 0.03772 -1.19740 D38 1.60668 0.00003 0.00000 -0.01048 -0.01048 1.59620 D39 -3.11839 0.00033 0.00000 0.02081 0.02079 -3.09760 D40 -0.27658 0.00004 0.00000 -0.02740 -0.02742 -0.30400 D41 0.54120 0.00020 0.00000 0.06768 0.06760 0.60880 D42 -2.90018 -0.00009 0.00000 0.01946 0.01939 -2.88079 Item Value Threshold Converged? Maximum Force 0.007270 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.103939 0.001800 NO RMS Displacement 0.029765 0.001200 NO Predicted change in Energy=-1.685561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979425 1.205044 0.232680 2 1 0 -1.288382 2.126115 -0.229205 3 1 0 -0.848754 1.274845 1.296196 4 6 0 -0.980275 -1.206382 0.232922 5 1 0 -1.285534 -2.127636 -0.230767 6 1 0 -0.840367 -1.276549 1.295147 7 6 0 -1.399170 -0.001025 -0.311781 8 1 0 -1.768838 -0.001006 -1.322066 9 6 0 0.978054 1.206246 -0.232709 10 1 0 1.285950 2.127676 0.229173 11 1 0 0.847235 1.275916 -1.296213 12 6 0 0.981796 -1.205210 -0.232880 13 1 0 1.288296 -2.126063 0.230790 14 1 0 0.841829 -1.275576 -1.295082 15 6 0 1.399290 0.000686 0.311725 16 1 0 1.769187 0.001174 1.321925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 H 1.073784 1.801328 0.000000 4 C 2.411426 3.378465 2.702653 0.000000 5 H 3.378645 4.253752 3.754899 1.075593 0.000000 6 H 2.703049 3.755328 2.551408 1.073694 1.803035 7 C 1.388245 2.131623 2.125180 1.387466 2.131186 8 H 2.120133 2.439226 3.054446 2.119611 2.438662 9 C 2.012043 2.445998 2.383167 3.142076 4.029715 10 H 2.446055 2.614823 2.534328 4.031344 4.993171 11 H 2.383113 2.534207 3.097897 3.440909 4.155484 12 C 3.142047 4.031308 3.440880 2.016605 2.447787 13 H 4.029744 4.993183 4.155508 2.447903 2.614887 14 H 3.435767 4.152757 4.009668 2.379002 2.526746 15 C 2.667398 3.468953 2.765206 2.669374 3.468765 16 H 3.192277 4.033623 2.911446 3.194317 4.034105 6 7 8 9 10 6 H 0.000000 7 C 2.126368 0.000000 8 H 3.055956 1.075792 0.000000 9 C 3.435880 2.667386 3.192111 0.000000 10 H 4.152863 3.468986 4.033529 1.075718 0.000000 11 H 4.009766 2.765144 2.911191 1.073782 1.801324 12 C 2.379124 2.669323 3.194123 2.411458 3.378480 13 H 2.527001 3.468810 4.034017 3.378663 4.253740 14 H 3.088538 2.759246 2.905312 2.703078 3.755359 15 C 2.759441 2.867079 3.564591 1.388245 2.131606 16 H 2.905696 3.564757 4.416822 2.120137 2.439188 11 12 13 14 15 11 H 0.000000 12 C 2.702734 0.000000 13 H 3.754962 1.075594 0.000000 14 H 2.551498 1.073693 1.803038 0.000000 15 C 2.125193 1.387473 2.131181 2.126367 0.000000 16 H 3.054442 2.119614 2.438641 3.055947 1.075792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972378 -1.205902 -0.257262 2 1 0 -1.292149 -2.127220 0.196703 3 1 0 -0.814930 -1.275583 -1.317153 4 6 0 -0.975082 1.205522 -0.257528 5 1 0 -1.292624 2.126532 0.198331 6 1 0 -0.808541 1.275817 -1.315895 7 6 0 -1.406622 -0.000168 0.276462 8 1 0 -1.801597 -0.000491 1.277124 9 6 0 0.972771 -1.205603 0.257241 10 1 0 1.292903 -2.126786 -0.196746 11 1 0 0.815283 -1.275394 1.317116 12 6 0 0.974646 1.205855 0.257504 13 1 0 1.292006 2.126953 -0.198307 14 1 0 0.807937 1.276093 1.315847 15 6 0 1.406644 0.000292 -0.276422 16 1 0 1.801846 0.000108 -1.276992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942037 4.0633399 2.4831141 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1585575934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt freeze coord_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000005 0.005705 -0.000302 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619243009 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001565220 0.000800607 0.000629874 2 1 -0.000643567 -0.000110082 -0.000047181 3 1 -0.000504644 0.000266689 0.000443136 4 6 0.000218627 0.000244224 0.000555623 5 1 -0.000663684 0.000018179 0.000127157 6 1 -0.001051893 -0.000262677 0.000408083 7 6 -0.002879976 -0.000915163 -0.000882064 8 1 0.000078143 -0.000043555 -0.000132116 9 6 -0.001567579 0.000796539 -0.000628513 10 1 0.000641937 -0.000109102 0.000046371 11 1 0.000504863 0.000265948 -0.000444373 12 6 -0.000214586 0.000255767 -0.000557686 13 1 0.000657275 0.000018688 -0.000126184 14 1 0.001057860 -0.000263311 -0.000409294 15 6 0.002886193 -0.000919735 0.000882402 16 1 -0.000084190 -0.000043017 0.000134766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886193 RMS 0.000832081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002759051 RMS 0.000514507 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05259 0.00833 0.01486 0.02024 0.02402 Eigenvalues --- 0.02484 0.03554 0.04542 0.06008 0.06169 Eigenvalues --- 0.06229 0.06384 0.07061 0.07082 0.07280 Eigenvalues --- 0.07763 0.08006 0.08015 0.08449 0.08531 Eigenvalues --- 0.09225 0.09544 0.11485 0.14463 0.14787 Eigenvalues --- 0.15146 0.16973 0.22074 0.36483 0.36484 Eigenvalues --- 0.36692 0.36698 0.36733 0.36735 0.36824 Eigenvalues --- 0.36827 0.36929 0.36933 0.44000 0.46915 Eigenvalues --- 0.49377 0.50106 Eigenvectors required to have negative eigenvalues: R4 R8 A18 A6 D35 1 0.64234 -0.57516 -0.11796 -0.11789 0.10344 D3 D34 D2 A24 A12 1 0.10337 -0.09944 -0.09943 0.09915 0.09902 RFO step: Lambda0=2.485910715D-05 Lambda=-1.85048840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00710709 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03281 0.00011 0.00000 0.00019 0.00019 2.03300 R2 2.02916 0.00039 0.00000 0.00095 0.00095 2.03011 R3 2.62340 0.00155 0.00000 0.00079 0.00080 2.62420 R4 3.80221 0.00127 0.00000 0.03112 0.03112 3.83333 R5 2.03258 0.00012 0.00000 0.00026 0.00026 2.03283 R6 2.02899 0.00028 0.00000 0.00079 0.00079 2.02978 R7 2.62193 0.00052 0.00000 0.00266 0.00266 2.62459 R8 3.81083 0.00276 0.00000 0.00629 0.00629 3.81712 R9 2.03295 0.00010 0.00000 0.00026 0.00026 2.03322 R10 2.03281 0.00011 0.00000 0.00019 0.00019 2.03300 R11 2.02915 0.00040 0.00000 0.00096 0.00096 2.03011 R12 2.62340 0.00155 0.00000 0.00080 0.00080 2.62420 R13 2.03258 0.00012 0.00000 0.00026 0.00026 2.03283 R14 2.02899 0.00028 0.00000 0.00079 0.00079 2.02978 R15 2.62194 0.00051 0.00000 0.00265 0.00265 2.62459 R16 2.03295 0.00010 0.00000 0.00027 0.00027 2.03322 A1 1.98729 -0.00004 0.00000 -0.00039 -0.00040 1.98690 A2 2.08133 -0.00044 0.00000 -0.00392 -0.00392 2.07741 A3 1.75137 0.00025 0.00000 0.00385 0.00385 1.75522 A4 2.07340 0.00006 0.00000 0.00192 0.00191 2.07532 A5 1.68168 0.00024 0.00000 0.00063 0.00063 1.68231 A6 1.77620 0.00028 0.00000 0.00006 0.00007 1.77627 A7 1.99051 -0.00014 0.00000 -0.00350 -0.00356 1.98695 A8 2.08192 -0.00046 0.00000 -0.00447 -0.00451 2.07741 A9 1.74879 0.00047 0.00000 0.00399 0.00400 1.75279 A10 2.07660 0.00003 0.00000 -0.00175 -0.00182 2.07478 A11 1.67275 0.00046 0.00000 0.00931 0.00931 1.68206 A12 1.77477 0.00013 0.00000 0.00486 0.00487 1.77964 A13 2.10538 -0.00049 0.00000 -0.00234 -0.00236 2.10303 A14 2.06257 0.00018 0.00000 0.00034 0.00033 2.06291 A15 2.06286 0.00021 0.00000 0.00007 0.00007 2.06292 A16 1.75144 0.00025 0.00000 0.00382 0.00382 1.75525 A17 1.68162 0.00025 0.00000 0.00065 0.00065 1.68227 A18 1.77621 0.00028 0.00000 0.00007 0.00007 1.77628 A19 1.98729 -0.00004 0.00000 -0.00039 -0.00040 1.98689 A20 2.08130 -0.00044 0.00000 -0.00391 -0.00391 2.07739 A21 2.07343 0.00005 0.00000 0.00191 0.00191 2.07533 A22 1.74892 0.00046 0.00000 0.00391 0.00393 1.75284 A23 1.67261 0.00047 0.00000 0.00939 0.00939 1.68200 A24 1.77481 0.00013 0.00000 0.00484 0.00484 1.77966 A25 1.99052 -0.00014 0.00000 -0.00351 -0.00357 1.98695 A26 2.08190 -0.00045 0.00000 -0.00447 -0.00451 2.07739 A27 2.07659 0.00003 0.00000 -0.00173 -0.00180 2.07478 A28 2.10542 -0.00049 0.00000 -0.00237 -0.00238 2.10304 A29 2.06258 0.00017 0.00000 0.00033 0.00033 2.06291 A30 2.06285 0.00021 0.00000 0.00008 0.00007 2.06293 D1 3.10250 0.00024 0.00000 -0.00183 -0.00183 3.10067 D2 0.30899 0.00052 0.00000 0.00435 0.00435 0.31334 D3 -0.61814 -0.00055 0.00000 -0.00641 -0.00641 -0.62455 D4 2.87153 -0.00027 0.00000 -0.00022 -0.00022 2.87130 D5 1.19864 -0.00007 0.00000 -0.00494 -0.00494 1.19370 D6 -1.59488 0.00021 0.00000 0.00124 0.00124 -1.59363 D7 1.02889 0.00024 0.00000 0.00490 0.00490 1.03379 D8 -0.99096 0.00017 0.00000 0.00433 0.00433 -0.98662 D9 -3.10662 -0.00004 0.00000 0.00210 0.00210 -3.10451 D10 -0.99096 0.00017 0.00000 0.00434 0.00433 -0.98663 D11 -3.01081 0.00009 0.00000 0.00377 0.00376 -3.00704 D12 1.15672 -0.00012 0.00000 0.00154 0.00154 1.15825 D13 -3.10661 -0.00004 0.00000 0.00210 0.00210 -3.10451 D14 1.15673 -0.00012 0.00000 0.00153 0.00153 1.15826 D15 -0.95893 -0.00032 0.00000 -0.00070 -0.00069 -0.95963 D16 -3.09752 -0.00018 0.00000 -0.00362 -0.00360 -3.10112 D17 -0.30406 -0.00047 0.00000 -0.00975 -0.00973 -0.31379 D18 0.60884 0.00094 0.00000 0.01616 0.01614 0.62498 D19 -2.88089 0.00065 0.00000 0.01003 0.01001 -2.87088 D20 -1.19750 0.00029 0.00000 0.00263 0.00263 -1.19487 D21 1.59596 0.00001 0.00000 -0.00350 -0.00350 1.59246 D22 -1.03087 -0.00012 0.00000 -0.00286 -0.00286 -1.03373 D23 0.98953 -0.00006 0.00000 -0.00336 -0.00337 0.98615 D24 3.10539 0.00015 0.00000 -0.00114 -0.00114 3.10425 D25 0.98953 -0.00005 0.00000 -0.00336 -0.00337 0.98616 D26 3.00993 0.00001 0.00000 -0.00387 -0.00388 3.00605 D27 -1.15739 0.00022 0.00000 -0.00165 -0.00165 -1.15904 D28 3.10543 0.00015 0.00000 -0.00118 -0.00117 3.10426 D29 -1.15735 0.00022 0.00000 -0.00168 -0.00168 -1.15904 D30 0.95851 0.00043 0.00000 0.00054 0.00055 0.95906 D31 1.19852 -0.00006 0.00000 -0.00488 -0.00488 1.19364 D32 -1.59513 0.00022 0.00000 0.00139 0.00139 -1.59375 D33 3.10246 0.00024 0.00000 -0.00180 -0.00180 3.10066 D34 0.30881 0.00052 0.00000 0.00446 0.00446 0.31327 D35 -0.61820 -0.00055 0.00000 -0.00637 -0.00637 -0.62458 D36 2.87133 -0.00027 0.00000 -0.00011 -0.00011 2.87122 D37 -1.19740 0.00029 0.00000 0.00259 0.00258 -1.19482 D38 1.59620 0.00000 0.00000 -0.00363 -0.00363 1.59257 D39 -3.09760 -0.00018 0.00000 -0.00355 -0.00354 -3.10114 D40 -0.30400 -0.00046 0.00000 -0.00977 -0.00975 -0.31375 D41 0.60880 0.00094 0.00000 0.01620 0.01618 0.62498 D42 -2.88079 0.00065 0.00000 0.00998 0.00997 -2.87082 Item Value Threshold Converged? Maximum Force 0.002759 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.023536 0.001800 NO RMS Displacement 0.007109 0.001200 NO Predicted change in Energy=-8.009811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987405 1.205151 0.234698 2 1 0 -1.300837 2.124373 -0.228096 3 1 0 -0.857247 1.276995 1.298651 4 6 0 -0.981901 -1.206232 0.233205 5 1 0 -1.291493 -2.126190 -0.230501 6 1 0 -0.851985 -1.278426 1.296986 7 6 0 -1.407536 -0.001051 -0.310244 8 1 0 -1.776368 -0.001215 -1.320983 9 6 0 0.986040 1.206348 -0.234731 10 1 0 1.298391 2.125942 0.228054 11 1 0 0.855756 1.278042 -1.298678 12 6 0 0.983453 -1.205053 -0.233189 13 1 0 1.294212 -2.124611 0.230529 14 1 0 0.853564 -1.277441 -1.296959 15 6 0 1.407654 0.000660 0.310206 16 1 0 1.776593 0.000963 1.320906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075818 0.000000 3 H 1.074289 1.801603 0.000000 4 C 2.411391 3.377491 2.705020 0.000000 5 H 3.377383 4.250574 3.756134 1.075729 0.000000 6 H 2.704617 3.755846 2.555427 1.074114 1.801413 7 C 1.388667 2.129685 2.127149 1.388872 2.129799 8 H 2.120832 2.436936 3.056319 2.121024 2.437165 9 C 2.028510 2.464268 2.398741 3.148380 4.036457 10 H 2.464298 2.638950 2.552188 4.037715 4.999840 11 H 2.398708 2.552119 3.111349 3.448951 4.164190 12 C 3.148378 4.037707 3.448952 2.019935 2.454359 13 H 4.036473 4.999848 4.164203 2.454407 2.626484 14 H 3.449407 4.166083 4.023582 2.390691 2.541452 15 C 2.681941 3.483654 2.781336 2.678150 3.478685 16 H 3.204622 4.047079 2.926750 3.201515 4.042869 6 7 8 9 10 6 H 0.000000 7 C 2.126855 0.000000 8 H 3.056062 1.075932 0.000000 9 C 3.449434 2.681924 3.204536 0.000000 10 H 4.166108 3.483662 4.047030 1.075819 0.000000 11 H 4.023603 2.781289 2.926615 1.074289 1.801602 12 C 2.390742 2.678131 3.201427 2.411403 3.377493 13 H 2.541558 3.478705 4.042828 3.377385 4.250557 14 H 3.104424 2.777652 2.923332 2.704642 3.755869 15 C 2.777726 2.882751 3.577538 1.388667 2.129674 16 H 2.923496 3.577615 4.427540 2.120833 2.436912 11 12 13 14 15 11 H 0.000000 12 C 2.705057 0.000000 13 H 3.756164 1.075729 0.000000 14 H 2.555485 1.074113 1.801413 0.000000 15 C 2.127158 1.388873 2.129788 2.126861 0.000000 16 H 3.056319 2.121026 2.437145 3.056062 1.075932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981041 -1.205812 -0.257417 2 1 0 -1.304500 -2.125230 0.198027 3 1 0 -0.826332 -1.277565 -1.318084 4 6 0 -0.977052 1.205575 -0.255807 5 1 0 -1.297823 2.125338 0.200630 6 1 0 -0.822678 1.277859 -1.316309 7 6 0 -1.414370 0.000127 0.277684 8 1 0 -1.806419 0.000055 1.279646 9 6 0 0.981051 -1.205802 0.257408 10 1 0 1.304558 -2.125200 -0.198045 11 1 0 0.826304 -1.277587 1.318066 12 6 0 0.977020 1.205597 0.255796 13 1 0 1.297828 2.125350 -0.200634 14 1 0 0.822584 1.277894 1.316288 15 6 0 1.414383 0.000150 -0.277664 16 1 0 1.806537 0.000084 -1.279585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936915 4.0227654 2.4682786 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6834041622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt freeze coord_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000734 0.000079 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619318559 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000495849 -0.000198788 -0.000014396 2 1 0.000100337 0.000117375 -0.000072581 3 1 0.000285171 -0.000025133 -0.000115626 4 6 0.001093368 -0.000782821 0.000293377 5 1 -0.000255069 -0.000152004 0.000033549 6 1 -0.000158902 -0.000027741 0.000131438 7 6 0.000298944 0.001063355 -0.000344546 8 1 0.000045329 0.000005914 0.000038116 9 6 0.000497075 -0.000198213 0.000015551 10 1 -0.000101701 0.000117794 0.000072007 11 1 -0.000284235 -0.000026479 0.000115365 12 6 -0.001090964 -0.000781628 -0.000293400 13 1 0.000252627 -0.000152926 -0.000033515 14 1 0.000161301 -0.000027298 -0.000131620 15 6 -0.000299219 0.001062795 0.000343487 16 1 -0.000048215 0.000005796 -0.000037205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093368 RMS 0.000396614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990447 RMS 0.000199309 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06265 0.00828 0.01304 0.01999 0.02404 Eigenvalues --- 0.02489 0.03559 0.04534 0.06028 0.06111 Eigenvalues --- 0.06234 0.06489 0.07050 0.07067 0.07304 Eigenvalues --- 0.07712 0.07999 0.08007 0.08247 0.08525 Eigenvalues --- 0.09249 0.10601 0.11518 0.14752 0.15029 Eigenvalues --- 0.15113 0.16974 0.22075 0.36483 0.36487 Eigenvalues --- 0.36691 0.36698 0.36732 0.36733 0.36819 Eigenvalues --- 0.36824 0.36929 0.36948 0.44048 0.47028 Eigenvalues --- 0.49380 0.50177 Eigenvectors required to have negative eigenvalues: R4 R8 A18 A6 R15 1 0.61426 -0.58382 -0.11161 -0.11148 0.10663 R7 D16 D39 A24 A12 1 0.10663 -0.10400 -0.10386 0.09905 0.09903 RFO step: Lambda0=5.709447420D-06 Lambda=-1.46814501D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236665 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00010 0.00000 0.00034 0.00034 2.03335 R2 2.03011 -0.00008 0.00000 -0.00009 -0.00009 2.03002 R3 2.62420 -0.00023 0.00000 0.00121 0.00121 2.62541 R4 3.83333 -0.00037 0.00000 -0.01486 -0.01486 3.81847 R5 2.03283 0.00019 0.00000 0.00053 0.00053 2.03336 R6 2.02978 0.00011 0.00000 0.00029 0.00029 2.03007 R7 2.62459 0.00099 0.00000 0.00089 0.00089 2.62547 R8 3.81712 -0.00053 0.00000 0.00001 0.00001 3.81713 R9 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R10 2.03300 0.00010 0.00000 0.00034 0.00034 2.03335 R11 2.03011 -0.00008 0.00000 -0.00009 -0.00009 2.03002 R12 2.62420 -0.00023 0.00000 0.00121 0.00121 2.62541 R13 2.03283 0.00019 0.00000 0.00053 0.00053 2.03336 R14 2.02978 0.00011 0.00000 0.00029 0.00029 2.03007 R15 2.62459 0.00099 0.00000 0.00088 0.00088 2.62547 R16 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03308 A1 1.98690 0.00002 0.00000 -0.00051 -0.00051 1.98639 A2 2.07741 0.00008 0.00000 -0.00033 -0.00033 2.07707 A3 1.75522 -0.00007 0.00000 -0.00034 -0.00034 1.75488 A4 2.07532 0.00004 0.00000 -0.00012 -0.00012 2.07520 A5 1.68231 -0.00018 0.00000 0.00064 0.00064 1.68294 A6 1.77627 -0.00001 0.00000 0.00138 0.00138 1.77765 A7 1.98695 -0.00006 0.00000 -0.00083 -0.00083 1.98612 A8 2.07741 0.00006 0.00000 -0.00046 -0.00046 2.07695 A9 1.75279 0.00010 0.00000 0.00234 0.00234 1.75513 A10 2.07478 -0.00009 0.00000 -0.00002 -0.00002 2.07476 A11 1.68206 0.00026 0.00000 0.00176 0.00176 1.68382 A12 1.77964 -0.00018 0.00000 -0.00163 -0.00163 1.77801 A13 2.10303 0.00015 0.00000 0.00062 0.00062 2.10365 A14 2.06291 -0.00004 0.00000 -0.00045 -0.00045 2.06245 A15 2.06292 -0.00007 0.00000 -0.00038 -0.00038 2.06254 A16 1.75525 -0.00007 0.00000 -0.00036 -0.00036 1.75489 A17 1.68227 -0.00018 0.00000 0.00066 0.00066 1.68293 A18 1.77628 -0.00001 0.00000 0.00137 0.00137 1.77766 A19 1.98689 0.00002 0.00000 -0.00051 -0.00051 1.98639 A20 2.07739 0.00008 0.00000 -0.00032 -0.00032 2.07706 A21 2.07533 0.00004 0.00000 -0.00013 -0.00013 2.07520 A22 1.75284 0.00010 0.00000 0.00230 0.00230 1.75514 A23 1.68200 0.00026 0.00000 0.00180 0.00180 1.68380 A24 1.77966 -0.00018 0.00000 -0.00164 -0.00164 1.77802 A25 1.98695 -0.00006 0.00000 -0.00083 -0.00084 1.98611 A26 2.07739 0.00006 0.00000 -0.00045 -0.00045 2.07694 A27 2.07478 -0.00009 0.00000 -0.00002 -0.00002 2.07477 A28 2.10304 0.00015 0.00000 0.00061 0.00061 2.10365 A29 2.06291 -0.00004 0.00000 -0.00046 -0.00046 2.06245 A30 2.06293 -0.00007 0.00000 -0.00038 -0.00038 2.06254 D1 3.10067 -0.00003 0.00000 0.00093 0.00093 3.10160 D2 0.31334 -0.00013 0.00000 0.00170 0.00169 0.31503 D3 -0.62455 0.00024 0.00000 -0.00100 -0.00100 -0.62555 D4 2.87130 0.00013 0.00000 -0.00024 -0.00024 2.87107 D5 1.19370 0.00003 0.00000 0.00058 0.00057 1.19427 D6 -1.59363 -0.00008 0.00000 0.00134 0.00134 -1.59229 D7 1.03379 -0.00005 0.00000 0.00063 0.00063 1.03442 D8 -0.98662 -0.00001 0.00000 0.00106 0.00106 -0.98557 D9 -3.10451 0.00001 0.00000 0.00063 0.00063 -3.10388 D10 -0.98663 -0.00001 0.00000 0.00106 0.00106 -0.98557 D11 -3.00704 0.00003 0.00000 0.00149 0.00149 -3.00555 D12 1.15825 0.00005 0.00000 0.00107 0.00107 1.15932 D13 -3.10451 0.00001 0.00000 0.00063 0.00063 -3.10388 D14 1.15826 0.00005 0.00000 0.00106 0.00106 1.15932 D15 -0.95963 0.00007 0.00000 0.00064 0.00064 -0.95899 D16 -3.10112 -0.00022 0.00000 -0.00091 -0.00091 -3.10203 D17 -0.31379 -0.00011 0.00000 -0.00169 -0.00169 -0.31548 D18 0.62498 -0.00003 0.00000 0.00177 0.00177 0.62675 D19 -2.87088 0.00008 0.00000 0.00099 0.00099 -2.86989 D20 -1.19487 -0.00019 0.00000 0.00068 0.00067 -1.19420 D21 1.59246 -0.00008 0.00000 -0.00010 -0.00010 1.59235 D22 -1.03373 -0.00004 0.00000 -0.00094 -0.00094 -1.03468 D23 0.98615 -0.00002 0.00000 -0.00085 -0.00085 0.98530 D24 3.10425 -0.00008 0.00000 -0.00072 -0.00073 3.10353 D25 0.98616 -0.00002 0.00000 -0.00085 -0.00085 0.98531 D26 3.00605 0.00001 0.00000 -0.00076 -0.00076 3.00529 D27 -1.15904 -0.00005 0.00000 -0.00063 -0.00063 -1.15967 D28 3.10426 -0.00008 0.00000 -0.00073 -0.00073 3.10353 D29 -1.15904 -0.00005 0.00000 -0.00064 -0.00064 -1.15968 D30 0.95906 -0.00011 0.00000 -0.00051 -0.00051 0.95855 D31 1.19364 0.00003 0.00000 0.00061 0.00061 1.19425 D32 -1.59375 -0.00007 0.00000 0.00141 0.00141 -1.59233 D33 3.10066 -0.00003 0.00000 0.00094 0.00094 3.10160 D34 0.31327 -0.00013 0.00000 0.00174 0.00174 0.31501 D35 -0.62458 0.00024 0.00000 -0.00099 -0.00099 -0.62556 D36 2.87122 0.00013 0.00000 -0.00018 -0.00018 2.87104 D37 -1.19482 -0.00020 0.00000 0.00064 0.00064 -1.19418 D38 1.59257 -0.00009 0.00000 -0.00018 -0.00018 1.59239 D39 -3.10114 -0.00022 0.00000 -0.00089 -0.00089 -3.10202 D40 -0.31375 -0.00011 0.00000 -0.00170 -0.00170 -0.31545 D41 0.62498 -0.00003 0.00000 0.00177 0.00177 0.62675 D42 -2.87082 0.00008 0.00000 0.00096 0.00096 -2.86987 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.007584 0.001800 NO RMS Displacement 0.002366 0.001200 NO Predicted change in Energy=-4.485886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983521 1.205665 0.234018 2 1 0 -1.296836 2.124934 -0.229182 3 1 0 -0.853808 1.278304 1.297922 4 6 0 -0.981769 -1.207116 0.233730 5 1 0 -1.294149 -2.126668 -0.229561 6 1 0 -0.853148 -1.279714 1.297796 7 6 0 -1.405670 -0.000948 -0.310084 8 1 0 -1.774108 -0.001041 -1.320892 9 6 0 0.982164 1.206854 -0.234055 10 1 0 1.294377 2.126505 0.229132 11 1 0 0.852349 1.279327 -1.297957 12 6 0 0.983337 -1.205932 -0.233724 13 1 0 1.296844 -2.125092 0.229586 14 1 0 0.854786 -1.278716 -1.297785 15 6 0 1.405784 0.000760 0.310059 16 1 0 1.774258 0.001133 1.320853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074241 1.801417 0.000000 4 C 2.412782 3.378774 2.706694 0.000000 5 H 3.378734 4.251604 3.757784 1.076009 0.000000 6 H 2.706608 3.757679 2.558018 1.074268 1.801287 7 C 1.389307 2.130203 2.127610 1.389341 2.130166 8 H 2.121064 2.437087 3.056447 2.121148 2.437141 9 C 2.020646 2.456977 2.392248 3.146920 4.036581 10 H 2.456988 2.631433 2.544889 4.036570 5.000035 11 H 2.392237 2.544864 3.106375 3.448544 4.165301 12 C 3.146922 4.036568 3.448546 2.019939 2.456566 13 H 4.036586 5.000037 4.165303 2.456577 2.631361 14 H 3.449340 4.166080 4.024344 2.392405 2.545202 15 C 2.677006 3.479519 2.777364 2.676789 3.479480 16 H 3.199602 4.042865 2.922058 3.199592 4.043074 6 7 8 9 10 6 H 0.000000 7 C 2.127393 0.000000 8 H 3.056256 1.075862 0.000000 9 C 3.449341 2.676998 3.199572 0.000000 10 H 4.166082 3.479521 4.042849 1.076001 0.000000 11 H 4.024344 2.777346 2.922010 1.074240 1.801416 12 C 2.392420 2.676784 3.199562 2.412786 3.378775 13 H 2.545232 3.479485 4.043058 3.378735 4.251598 14 H 3.107102 2.778112 2.923024 2.706622 3.757691 15 C 2.778132 2.879037 3.573754 1.389307 2.130200 16 H 2.923074 3.573780 4.423768 2.121064 2.437078 11 12 13 14 15 11 H 0.000000 12 C 2.706707 0.000000 13 H 3.757796 1.076009 0.000000 14 H 2.558044 1.074267 1.801286 0.000000 15 C 2.127613 1.389341 2.130162 2.127397 0.000000 16 H 3.056446 2.121149 2.437134 3.056257 1.075862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977159 -1.206368 -0.256781 2 1 0 -1.300587 -2.125828 0.199030 3 1 0 -0.822751 -1.278920 -1.317388 4 6 0 -0.976858 1.206414 -0.256464 5 1 0 -1.300455 2.125775 0.199449 6 1 0 -0.823626 1.279098 -1.317260 7 6 0 -1.412542 -0.000012 0.277373 8 1 0 -1.804334 -0.000148 1.279361 9 6 0 0.977137 -1.206383 0.256778 10 1 0 1.300564 -2.125844 -0.199035 11 1 0 0.822714 -1.278944 1.317382 12 6 0 0.976873 1.206403 0.256461 13 1 0 1.300495 2.125754 -0.199454 14 1 0 0.823623 1.279100 1.317253 15 6 0 1.412546 -0.000032 -0.277366 16 1 0 1.804375 -0.000175 -1.279339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895669 4.0340168 2.4712205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7491223073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt freeze coord_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000097 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322193 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000092279 -0.000116438 0.000005107 2 1 -0.000025868 -0.000016057 0.000001028 3 1 0.000004858 -0.000039352 -0.000000415 4 6 0.000075991 -0.000039380 0.000061346 5 1 -0.000026883 0.000018111 -0.000007800 6 1 0.000054000 0.000028197 -0.000006335 7 6 0.000039233 0.000165190 -0.000078838 8 1 0.000002404 -0.000000396 -0.000004339 9 6 0.000093299 -0.000116215 -0.000004509 10 1 0.000025292 -0.000016001 -0.000001232 11 1 -0.000004528 -0.000039768 0.000000151 12 6 -0.000075817 -0.000039543 -0.000060522 13 1 0.000026318 0.000018031 0.000007628 14 1 -0.000053341 0.000028652 0.000006025 15 6 -0.000039316 0.000165544 0.000077785 16 1 -0.000003364 -0.000000576 0.000004918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165544 RMS 0.000056113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158463 RMS 0.000032726 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05744 0.00830 0.01349 0.01894 0.02404 Eigenvalues --- 0.02485 0.03558 0.04534 0.06031 0.06096 Eigenvalues --- 0.06238 0.06252 0.07048 0.07154 0.07377 Eigenvalues --- 0.07730 0.07986 0.08010 0.08290 0.08595 Eigenvalues --- 0.09251 0.10592 0.11520 0.14750 0.15108 Eigenvalues --- 0.15207 0.16978 0.22075 0.36483 0.36487 Eigenvalues --- 0.36691 0.36698 0.36733 0.36734 0.36818 Eigenvalues --- 0.36824 0.36929 0.36947 0.44036 0.46866 Eigenvalues --- 0.49380 0.50266 Eigenvectors required to have negative eigenvalues: R4 R8 A18 A6 D40 1 0.59767 -0.58206 -0.10985 -0.10977 -0.10795 D17 R15 R7 D16 D39 1 -0.10770 0.10591 0.10591 -0.10472 -0.10451 RFO step: Lambda0=1.998214146D-07 Lambda=-6.80880158D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046085 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62541 -0.00016 0.00000 -0.00019 -0.00019 2.62522 R4 3.81847 0.00005 0.00000 -0.00060 -0.00060 3.81786 R5 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332 R6 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03005 R7 2.62547 0.00002 0.00000 -0.00016 -0.00016 2.62532 R8 3.81713 -0.00009 0.00000 0.00073 0.00073 3.81787 R9 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 R10 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62541 -0.00016 0.00000 -0.00019 -0.00019 2.62522 R13 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03333 R14 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03005 R15 2.62547 0.00002 0.00000 -0.00016 -0.00016 2.62532 R16 2.03308 0.00000 0.00000 0.00001 0.00001 2.03310 A1 1.98639 0.00002 0.00000 0.00011 0.00011 1.98650 A2 2.07707 -0.00003 0.00000 -0.00007 -0.00007 2.07700 A3 1.75488 0.00003 0.00000 0.00023 0.00023 1.75511 A4 2.07520 0.00001 0.00000 -0.00032 -0.00032 2.07487 A5 1.68294 -0.00002 0.00000 0.00019 0.00019 1.68313 A6 1.77765 0.00001 0.00000 0.00009 0.00009 1.77774 A7 1.98612 0.00002 0.00000 0.00035 0.00035 1.98647 A8 2.07695 -0.00003 0.00000 0.00000 0.00000 2.07695 A9 1.75513 0.00001 0.00000 0.00008 0.00008 1.75521 A10 2.07476 0.00002 0.00000 0.00010 0.00010 2.07486 A11 1.68382 -0.00002 0.00000 -0.00060 -0.00060 1.68322 A12 1.77801 0.00001 0.00000 -0.00027 -0.00027 1.77775 A13 2.10365 -0.00004 0.00000 -0.00052 -0.00052 2.10313 A14 2.06245 0.00003 0.00000 0.00034 0.00034 2.06279 A15 2.06254 0.00001 0.00000 0.00029 0.00029 2.06283 A16 1.75489 0.00003 0.00000 0.00022 0.00022 1.75511 A17 1.68293 -0.00001 0.00000 0.00019 0.00019 1.68312 A18 1.77766 0.00001 0.00000 0.00009 0.00009 1.77775 A19 1.98639 0.00002 0.00000 0.00011 0.00011 1.98650 A20 2.07706 -0.00003 0.00000 -0.00006 -0.00006 2.07700 A21 2.07520 0.00001 0.00000 -0.00033 -0.00033 2.07488 A22 1.75514 0.00001 0.00000 0.00007 0.00007 1.75522 A23 1.68380 -0.00002 0.00000 -0.00060 -0.00060 1.68321 A24 1.77802 0.00001 0.00000 -0.00027 -0.00027 1.77775 A25 1.98611 0.00002 0.00000 0.00035 0.00035 1.98647 A26 2.07694 -0.00003 0.00000 0.00000 0.00000 2.07694 A27 2.07477 0.00001 0.00000 0.00009 0.00009 2.07486 A28 2.10365 -0.00004 0.00000 -0.00052 -0.00052 2.10314 A29 2.06245 0.00003 0.00000 0.00034 0.00034 2.06279 A30 2.06254 0.00001 0.00000 0.00029 0.00029 2.06283 D1 3.10160 0.00001 0.00000 0.00069 0.00069 3.10230 D2 0.31503 0.00000 0.00000 0.00028 0.00028 0.31532 D3 -0.62555 0.00000 0.00000 0.00021 0.00021 -0.62534 D4 2.87107 -0.00001 0.00000 -0.00020 -0.00020 2.87086 D5 1.19427 -0.00001 0.00000 0.00038 0.00038 1.19465 D6 -1.59229 -0.00002 0.00000 -0.00003 -0.00003 -1.59233 D7 1.03442 0.00001 0.00000 -0.00056 -0.00056 1.03386 D8 -0.98557 -0.00001 0.00000 -0.00077 -0.00077 -0.98633 D9 -3.10388 -0.00002 0.00000 -0.00051 -0.00051 -3.10439 D10 -0.98557 -0.00001 0.00000 -0.00077 -0.00077 -0.98634 D11 -3.00555 -0.00003 0.00000 -0.00098 -0.00098 -3.00653 D12 1.15932 -0.00003 0.00000 -0.00072 -0.00072 1.15860 D13 -3.10388 -0.00002 0.00000 -0.00051 -0.00051 -3.10439 D14 1.15932 -0.00003 0.00000 -0.00072 -0.00072 1.15860 D15 -0.95899 -0.00004 0.00000 -0.00046 -0.00046 -0.95945 D16 -3.10203 -0.00002 0.00000 -0.00034 -0.00034 -3.10237 D17 -0.31548 -0.00001 0.00000 0.00008 0.00008 -0.31540 D18 0.62675 -0.00004 0.00000 -0.00128 -0.00128 0.62547 D19 -2.86989 -0.00003 0.00000 -0.00086 -0.00086 -2.87075 D20 -1.19420 -0.00002 0.00000 -0.00043 -0.00043 -1.19463 D21 1.59235 -0.00001 0.00000 0.00000 0.00000 1.59235 D22 -1.03468 -0.00002 0.00000 0.00068 0.00068 -1.03400 D23 0.98530 0.00000 0.00000 0.00091 0.00091 0.98621 D24 3.10353 0.00001 0.00000 0.00075 0.00075 3.10427 D25 0.98531 0.00000 0.00000 0.00091 0.00091 0.98621 D26 3.00529 0.00001 0.00000 0.00113 0.00113 3.00642 D27 -1.15967 0.00002 0.00000 0.00097 0.00097 -1.15870 D28 3.10353 0.00001 0.00000 0.00075 0.00075 3.10428 D29 -1.15968 0.00002 0.00000 0.00097 0.00097 -1.15870 D30 0.95855 0.00003 0.00000 0.00081 0.00081 0.95936 D31 1.19425 -0.00001 0.00000 0.00039 0.00039 1.19464 D32 -1.59233 -0.00002 0.00000 -0.00002 -0.00002 -1.59235 D33 3.10160 0.00001 0.00000 0.00069 0.00069 3.10230 D34 0.31501 0.00000 0.00000 0.00029 0.00029 0.31530 D35 -0.62556 0.00000 0.00000 0.00022 0.00022 -0.62535 D36 2.87104 -0.00001 0.00000 -0.00019 -0.00019 2.87085 D37 -1.19418 -0.00002 0.00000 -0.00044 -0.00044 -1.19461 D38 1.59239 -0.00001 0.00000 -0.00002 -0.00002 1.59237 D39 -3.10202 -0.00002 0.00000 -0.00035 -0.00035 -3.10237 D40 -0.31545 -0.00001 0.00000 0.00007 0.00007 -0.31539 D41 0.62675 -0.00004 0.00000 -0.00128 -0.00128 0.62547 D42 -2.86987 -0.00003 0.00000 -0.00087 -0.00087 -2.87073 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-2.404842D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3893 -DE/DX = -0.0002 ! ! R4 R(1,9) 2.0206 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0743 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3893 -DE/DX = 0.0 ! ! R8 R(4,12) 2.0199 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,15) 1.3893 -DE/DX = -0.0002 ! ! R13 R(12,13) 1.076 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R15 R(12,15) 1.3893 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8117 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0074 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.547 -DE/DX = 0.0 ! ! A4 A(3,1,7) 118.9001 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4256 -DE/DX = 0.0 ! ! A6 A(7,1,9) 101.8518 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.796 -DE/DX = 0.0 ! ! A8 A(5,4,7) 119.0004 -DE/DX = 0.0 ! ! A9 A(5,4,12) 100.5616 -DE/DX = 0.0 ! ! A10 A(6,4,7) 118.875 -DE/DX = 0.0 ! ! A11 A(6,4,12) 96.4758 -DE/DX = 0.0 ! ! A12 A(7,4,12) 101.8726 -DE/DX = 0.0 ! ! A13 A(1,7,4) 120.5303 -DE/DX = 0.0 ! ! A14 A(1,7,8) 118.1699 -DE/DX = 0.0 ! ! A15 A(4,7,8) 118.1748 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5477 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4248 -DE/DX = 0.0 ! ! A18 A(1,9,15) 101.8522 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8116 -DE/DX = 0.0 ! ! A20 A(10,9,15) 119.007 -DE/DX = 0.0 ! ! A21 A(11,9,15) 118.9005 -DE/DX = 0.0 ! ! A22 A(4,12,13) 100.5624 -DE/DX = 0.0 ! ! A23 A(4,12,14) 96.4748 -DE/DX = 0.0 ! ! A24 A(4,12,15) 101.8729 -DE/DX = 0.0 ! ! A25 A(13,12,14) 113.7959 -DE/DX = 0.0 ! ! A26 A(13,12,15) 119.0 -DE/DX = 0.0 ! ! A27 A(14,12,15) 118.8755 -DE/DX = 0.0 ! ! A28 A(9,15,12) 120.5305 -DE/DX = 0.0 ! ! A29 A(9,15,16) 118.1699 -DE/DX = 0.0 ! ! A30 A(12,15,16) 118.1749 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 177.7087 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 18.0501 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -35.8416 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 164.4999 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 68.4268 -DE/DX = 0.0 ! ! D6 D(9,1,7,8) -91.2318 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2677 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4687 -DE/DX = 0.0 ! ! D9 D(2,1,9,15) -177.8392 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4689 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2054 -DE/DX = 0.0 ! ! D12 D(3,1,9,15) 66.4241 -DE/DX = 0.0 ! ! D13 D(7,1,9,10) -177.8392 -DE/DX = 0.0 ! ! D14 D(7,1,9,11) 66.4244 -DE/DX = 0.0 ! ! D15 D(7,1,9,15) -54.9462 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) -177.733 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) -18.0754 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) 35.9099 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) -164.4325 -DE/DX = 0.0 ! ! D20 D(12,4,7,1) -68.4225 -DE/DX = 0.0 ! ! D21 D(12,4,7,8) 91.2351 -DE/DX = 0.0 ! ! D22 D(5,4,12,13) -59.2827 -DE/DX = 0.0 ! ! D23 D(5,4,12,14) 56.4537 -DE/DX = 0.0 ! ! D24 D(5,4,12,15) 177.819 -DE/DX = 0.0 ! ! D25 D(6,4,12,13) 56.4539 -DE/DX = 0.0 ! ! D26 D(6,4,12,14) 172.1903 -DE/DX = 0.0 ! ! D27 D(6,4,12,15) -66.4444 -DE/DX = 0.0 ! ! D28 D(7,4,12,13) 177.819 -DE/DX = 0.0 ! ! D29 D(7,4,12,14) -66.4446 -DE/DX = 0.0 ! ! D30 D(7,4,12,15) 54.9207 -DE/DX = 0.0 ! ! D31 D(1,9,15,12) 68.4257 -DE/DX = 0.0 ! ! D32 D(1,9,15,16) -91.2339 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) 177.7086 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 18.0489 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) -35.8421 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 164.4982 -DE/DX = 0.0 ! ! D37 D(4,12,15,9) -68.4214 -DE/DX = 0.0 ! ! D38 D(4,12,15,16) 91.2373 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.7328 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -18.0742 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 35.9102 -DE/DX = 0.0 ! ! D42 D(14,12,15,16) -164.4312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983521 1.205665 0.234018 2 1 0 -1.296836 2.124934 -0.229182 3 1 0 -0.853808 1.278304 1.297922 4 6 0 -0.981769 -1.207116 0.233730 5 1 0 -1.294149 -2.126668 -0.229561 6 1 0 -0.853148 -1.279714 1.297796 7 6 0 -1.405670 -0.000948 -0.310084 8 1 0 -1.774108 -0.001041 -1.320892 9 6 0 0.982164 1.206854 -0.234055 10 1 0 1.294377 2.126505 0.229132 11 1 0 0.852349 1.279327 -1.297957 12 6 0 0.983337 -1.205932 -0.233724 13 1 0 1.296844 -2.125092 0.229586 14 1 0 0.854786 -1.278716 -1.297785 15 6 0 1.405784 0.000760 0.310059 16 1 0 1.774258 0.001133 1.320853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074241 1.801417 0.000000 4 C 2.412782 3.378774 2.706694 0.000000 5 H 3.378734 4.251604 3.757784 1.076009 0.000000 6 H 2.706608 3.757679 2.558018 1.074268 1.801287 7 C 1.389307 2.130203 2.127610 1.389341 2.130166 8 H 2.121064 2.437087 3.056447 2.121148 2.437141 9 C 2.020646 2.456977 2.392248 3.146920 4.036581 10 H 2.456988 2.631433 2.544889 4.036570 5.000035 11 H 2.392237 2.544864 3.106375 3.448544 4.165301 12 C 3.146922 4.036568 3.448546 2.019939 2.456566 13 H 4.036586 5.000037 4.165303 2.456577 2.631361 14 H 3.449340 4.166080 4.024344 2.392405 2.545202 15 C 2.677006 3.479519 2.777364 2.676789 3.479480 16 H 3.199602 4.042865 2.922058 3.199592 4.043074 6 7 8 9 10 6 H 0.000000 7 C 2.127393 0.000000 8 H 3.056256 1.075862 0.000000 9 C 3.449341 2.676998 3.199572 0.000000 10 H 4.166082 3.479521 4.042849 1.076001 0.000000 11 H 4.024344 2.777346 2.922010 1.074240 1.801416 12 C 2.392420 2.676784 3.199562 2.412786 3.378775 13 H 2.545232 3.479485 4.043058 3.378735 4.251598 14 H 3.107102 2.778112 2.923024 2.706622 3.757691 15 C 2.778132 2.879037 3.573754 1.389307 2.130200 16 H 2.923074 3.573780 4.423768 2.121064 2.437078 11 12 13 14 15 11 H 0.000000 12 C 2.706707 0.000000 13 H 3.757796 1.076009 0.000000 14 H 2.558044 1.074267 1.801286 0.000000 15 C 2.127613 1.389341 2.130162 2.127397 0.000000 16 H 3.056446 2.121149 2.437134 3.056257 1.075862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977159 -1.206368 -0.256781 2 1 0 -1.300587 -2.125828 0.199030 3 1 0 -0.822751 -1.278920 -1.317388 4 6 0 -0.976858 1.206414 -0.256464 5 1 0 -1.300455 2.125775 0.199449 6 1 0 -0.823626 1.279098 -1.317260 7 6 0 -1.412542 -0.000012 0.277373 8 1 0 -1.804334 -0.000148 1.279361 9 6 0 0.977137 -1.206383 0.256778 10 1 0 1.300564 -2.125844 -0.199035 11 1 0 0.822714 -1.278944 1.317382 12 6 0 0.976873 1.206403 0.256461 13 1 0 1.300495 2.125754 -0.199454 14 1 0 0.823623 1.279100 1.317253 15 6 0 1.412546 -0.000032 -0.277366 16 1 0 1.804375 -0.000175 -1.279339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895669 4.0340168 2.4712205 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03220 -0.95527 -0.87205 Alpha occ. eigenvalues -- -0.76464 -0.74760 -0.65465 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50788 -0.50757 -0.50302 Alpha occ. eigenvalues -- -0.47888 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14410 0.20680 0.27997 0.28792 0.30965 Alpha virt. eigenvalues -- 0.32793 0.33103 0.34116 0.37750 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38813 0.41872 0.53027 0.53981 Alpha virt. eigenvalues -- 0.57303 0.57362 0.87991 0.88830 0.89379 Alpha virt. eigenvalues -- 0.93610 0.97945 0.98261 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07486 1.09168 1.12132 1.14698 1.20030 Alpha virt. eigenvalues -- 1.26117 1.28948 1.29575 1.31536 1.33171 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40628 1.41962 1.43374 Alpha virt. eigenvalues -- 1.45964 1.48801 1.61275 1.62725 1.67664 Alpha virt. eigenvalues -- 1.77725 1.95845 2.00052 2.28273 2.30775 Alpha virt. eigenvalues -- 2.75344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373069 0.387617 0.397052 -0.112716 0.003384 0.000553 2 H 0.387617 0.471790 -0.024094 0.003382 -0.000062 -0.000042 3 H 0.397052 -0.024094 0.474363 0.000561 -0.000042 0.001850 4 C -0.112716 0.003382 0.000561 5.373087 0.387615 0.397039 5 H 0.003384 -0.000062 -0.000042 0.387615 0.471841 -0.024103 6 H 0.000553 -0.000042 0.001850 0.397039 -0.024103 0.474461 7 C 0.438694 -0.044482 -0.049672 0.438236 -0.044475 -0.049704 8 H -0.042423 -0.002380 0.002274 -0.042415 -0.002384 0.002276 9 C 0.093078 -0.010545 -0.020994 -0.018456 0.000187 0.000459 10 H -0.010544 -0.000292 -0.000564 0.000187 0.000000 -0.000011 11 H -0.020995 -0.000564 0.000959 0.000461 -0.000011 -0.000005 12 C -0.018456 0.000187 0.000461 0.093655 -0.010585 -0.021003 13 H 0.000187 0.000000 -0.000011 -0.010585 -0.000291 -0.000564 14 H 0.000459 -0.000011 -0.000005 -0.021004 -0.000564 0.000958 15 C -0.055770 0.001085 -0.006385 -0.055830 0.001087 -0.006370 16 H 0.000217 -0.000016 0.000398 0.000222 -0.000016 0.000396 7 8 9 10 11 12 1 C 0.438694 -0.042423 0.093078 -0.010544 -0.020995 -0.018456 2 H -0.044482 -0.002380 -0.010545 -0.000292 -0.000564 0.000187 3 H -0.049672 0.002274 -0.020994 -0.000564 0.000959 0.000461 4 C 0.438236 -0.042415 -0.018456 0.000187 0.000461 0.093655 5 H -0.044475 -0.002384 0.000187 0.000000 -0.000011 -0.010585 6 H -0.049704 0.002276 0.000459 -0.000011 -0.000005 -0.021003 7 C 5.303558 0.407697 -0.055772 0.001085 -0.006386 -0.055831 8 H 0.407697 0.468832 0.000217 -0.000016 0.000398 0.000222 9 C -0.055772 0.000217 5.373070 0.387617 0.397052 -0.112715 10 H 0.001085 -0.000016 0.387617 0.471791 -0.024095 0.003382 11 H -0.006386 0.000398 0.397052 -0.024095 0.474364 0.000561 12 C -0.055831 0.000222 -0.112715 0.003382 0.000561 5.373086 13 H 0.001087 -0.000016 0.003384 -0.000062 -0.000042 0.387615 14 H -0.006371 0.000396 0.000554 -0.000042 0.001850 0.397040 15 C -0.052703 0.000009 0.438693 -0.044483 -0.049671 0.438236 16 H 0.000009 0.000004 -0.042423 -0.002381 0.002274 -0.042415 13 14 15 16 1 C 0.000187 0.000459 -0.055770 0.000217 2 H 0.000000 -0.000011 0.001085 -0.000016 3 H -0.000011 -0.000005 -0.006385 0.000398 4 C -0.010585 -0.021004 -0.055830 0.000222 5 H -0.000291 -0.000564 0.001087 -0.000016 6 H -0.000564 0.000958 -0.006370 0.000396 7 C 0.001087 -0.006371 -0.052703 0.000009 8 H -0.000016 0.000396 0.000009 0.000004 9 C 0.003384 0.000554 0.438693 -0.042423 10 H -0.000062 -0.000042 -0.044483 -0.002381 11 H -0.000042 0.001850 -0.049671 0.002274 12 C 0.387615 0.397040 0.438236 -0.042415 13 H 0.471842 -0.024104 -0.044475 -0.002385 14 H -0.024104 0.474461 -0.049703 0.002276 15 C -0.044475 -0.049703 5.303554 0.407698 16 H -0.002385 0.002276 0.407698 0.468830 Mulliken charges: 1 1 C -0.433407 2 H 0.218427 3 H 0.223850 4 C -0.433438 5 H 0.218420 6 H 0.223810 7 C -0.224971 8 H 0.207310 9 C -0.433408 10 H 0.218426 11 H 0.223851 12 C -0.433439 13 H 0.218419 14 H 0.223810 15 C -0.224972 16 H 0.207311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008871 4 C 0.008792 7 C -0.017662 9 C 0.008869 12 C 0.008791 15 C -0.017661 Electronic spatial extent (au): = 569.9504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6383 ZZ= -36.8777 XY= 0.0001 XZ= -2.0237 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4131 YY= 3.3262 ZZ= 2.0868 XY= 0.0001 XZ= -2.0237 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0071 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0043 XXZ= -0.0003 XZZ= -0.0001 YZZ= -0.0005 YYZ= 0.0000 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6649 YYYY= -308.3325 ZZZZ= -86.4775 XXXY= 0.0005 XXXZ= -13.2306 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= -2.6454 ZZZY= 0.0000 XXYY= -111.5147 XXZZ= -73.4589 YYZZ= -68.8238 XXYZ= 0.0000 YYXZ= -4.0234 ZZXY= 0.0000 N-N= 2.317491223073D+02 E-N=-1.001838121793D+03 KE= 2.312258814065D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|AAC211|23-Oct-2013| 0||# opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity||Title C ard Required||0,1|C,-0.9835212292,1.2056652387,0.2340184091|H,-1.29683 61058,2.1249343992,-0.2291820295|H,-0.8538080578,1.2783040517,1.297922 3369|C,-0.9817688564,-1.2071163679,0.2337295174|H,-1.2941492225,-2.126 6682796,-0.2295612269|H,-0.8531484818,-1.279713741,1.2977959872|C,-1.4 056702605,-0.0009481899,-0.3100840445|H,-1.7741075673,-0.0010410906,-1 .3208923964|C,0.9821638967,1.2068536056,-0.2340548146|H,1.2943772423,2 .1265051187,0.229131805|H,0.8523493547,1.2793269205,-1.2979572511|C,0. 9833370265,-1.2059324652,-0.2337235777|H,1.296843789,-2.1250921193,0.2 295856642|H,0.8547864848,-1.2787155049,-1.2977853344|C,1.4057842012,0. 0007602109,0.3100586838|H,1.7742576462,0.0011328533,1.3208533015||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=5.256e-009|RMSF=5. 611e-005|Dipole=0.0000038,0.0002553,0.0000017|Quadrupole=-4.0912989,2. 4729755,1.6183234,-0.0039673,1.3736024,0.0008282|PG=C01 [X(C6H10)]||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 11:10:28 2013.