Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Jan-2015 ****************************************** %NoSave %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 2 Opt.chk %rwf=Gauche 2 Opt.rwf Default route: MaxDisk=10GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Gauche 2 Opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43395 1.60917 -0.07006 H -1.51007 1.56615 -0.08941 C 0.18813 2.35875 -0.95468 H 1.25517 2.45844 -0.97805 H -0.3576 2.92106 -1.68851 C 0.19795 0.74377 1.00066 H 1.27917 0.82943 0.93654 H -0.08009 1.1654 1.96393 C -0.19795 -0.74377 1.00066 H 0.08009 -1.1654 1.96393 H -1.27917 -0.82943 0.93654 C 0.43395 -1.60917 -0.07006 H 1.51007 -1.56615 -0.08941 C -0.18813 -2.35875 -0.95468 H -1.25517 -2.45844 -0.97805 H 0.3576 -2.92106 -1.68851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5148 estimate D2E/DX2 ! ! R4 R(3,4) 1.0719 estimate D2E/DX2 ! ! R5 R(3,5) 1.0736 estimate D2E/DX2 ! ! R6 R(6,7) 1.0865 estimate D2E/DX2 ! ! R7 R(6,8) 1.0876 estimate D2E/DX2 ! ! R8 R(6,9) 1.5393 estimate D2E/DX2 ! ! R9 R(9,10) 1.0876 estimate D2E/DX2 ! ! R10 R(9,11) 1.0865 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0772 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.8811 estimate D2E/DX2 ! ! A2 A(2,1,6) 113.9929 estimate D2E/DX2 ! ! A3 A(3,1,6) 127.1158 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.5645 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1712 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2567 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.1697 estimate D2E/DX2 ! ! A8 A(1,6,8) 107.3319 estimate D2E/DX2 ! ! A9 A(1,6,9) 116.41 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0268 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.3977 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.9913 estimate D2E/DX2 ! ! A13 A(6,9,10) 107.9913 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.3977 estimate D2E/DX2 ! ! A15 A(6,9,12) 116.41 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.0268 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.3319 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1697 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.9929 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1158 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8811 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.5645 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1712 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2567 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 178.8864 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -0.0781 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -2.3529 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 178.6826 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 178.8123 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -66.688 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 54.3932 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 114.4998 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -124.4191 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -163.491 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -48.5239 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 75.7785 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 72.2066 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -172.8263 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -48.5239 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -42.7605 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 72.2066 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -163.491 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 54.3932 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -124.4191 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -66.688 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 114.4998 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 178.8123 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -2.3529 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.6826 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 178.8864 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0781 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433948 1.609174 -0.070064 2 1 0 -1.510067 1.566155 -0.089411 3 6 0 0.188134 2.358751 -0.954676 4 1 0 1.255174 2.458444 -0.978052 5 1 0 -0.357598 2.921065 -1.688513 6 6 0 0.197948 0.743770 1.000657 7 1 0 1.279172 0.829426 0.936542 8 1 0 -0.080085 1.165403 1.963930 9 6 0 -0.197948 -0.743770 1.000657 10 1 0 0.080085 -1.165403 1.963930 11 1 0 -1.279172 -0.829426 0.936542 12 6 0 0.433948 -1.609174 -0.070064 13 1 0 1.510067 -1.566155 -0.089411 14 6 0 -0.188134 -2.358751 -0.954676 15 1 0 -1.255174 -2.458444 -0.978052 16 1 0 0.357598 -2.921065 -1.688513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.315823 2.064166 0.000000 4 H 2.097340 3.038490 1.071942 0.000000 5 H 2.084770 2.391881 1.073563 1.822034 0.000000 6 C 1.514814 2.186752 2.536058 2.823673 3.504409 7 H 2.134489 3.061896 2.665691 2.513951 3.734285 8 H 2.111701 2.534100 3.164535 3.479961 4.061982 9 C 2.595859 2.871525 3.687550 4.034975 4.548421 10 H 3.478454 3.769112 4.577073 4.813352 5.498284 11 H 2.770276 2.616237 3.986749 4.571506 4.669731 12 C 3.333319 3.723209 4.072763 4.247867 4.875345 13 H 3.723209 4.351158 4.230966 4.129412 5.116683 14 C 4.072763 4.230966 4.732484 5.028823 5.333263 15 H 4.247867 4.129412 5.028823 5.520655 5.499956 16 H 4.875345 5.116683 5.333263 5.499956 5.885744 6 7 8 9 10 6 C 0.000000 7 H 1.086506 0.000000 8 H 1.087645 1.736660 0.000000 9 C 1.539320 2.158920 2.141664 0.000000 10 H 2.141664 2.544145 2.336303 1.087645 0.000000 11 H 2.158920 3.049084 2.544145 1.086506 1.736660 12 C 2.595859 2.770276 3.478454 1.514814 2.111701 13 H 2.871525 2.616237 3.769112 2.186752 2.534100 14 C 3.687550 3.986749 4.577073 2.536058 3.164535 15 H 4.034975 4.571506 4.813352 2.823673 3.479961 16 H 4.548421 4.669731 5.498284 3.504409 4.061982 11 12 13 14 15 11 H 0.000000 12 C 2.134489 0.000000 13 H 3.061896 1.077153 0.000000 14 C 2.665691 1.315823 2.064166 0.000000 15 H 2.513951 2.097340 3.038490 1.071942 0.000000 16 H 3.734285 2.084770 2.391881 1.073563 1.822034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271187 1.644448 -0.070064 2 1 0 -1.346227 1.709040 -0.089411 3 6 0 0.422597 2.328200 -0.954676 4 1 0 1.494259 2.320905 -0.978052 5 1 0 -0.064292 2.942170 -1.688513 6 6 0 0.271187 0.720301 1.000657 7 1 0 1.355562 0.697624 0.936542 8 1 0 0.036621 1.167577 1.963930 9 6 0 -0.271187 -0.720301 1.000657 10 1 0 -0.036621 -1.167577 1.963930 11 1 0 -1.355562 -0.697624 0.936542 12 6 0 0.271187 -1.644448 -0.070064 13 1 0 1.346227 -1.709040 -0.089411 14 6 0 -0.422597 -2.328200 -0.954676 15 1 0 -1.494259 -2.320905 -0.978052 16 1 0 0.064292 -2.942170 -1.688513 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2470780 1.9067175 1.6267682 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5070032682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.58D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.688498902 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17170 -11.17167 -11.17061 -11.17036 -11.15589 Alpha occ. eigenvalues -- -11.15589 -1.09573 -1.04959 -0.98111 -0.86885 Alpha occ. eigenvalues -- -0.75890 -0.75468 -0.64737 -0.63366 -0.60256 Alpha occ. eigenvalues -- -0.59712 -0.56116 -0.51852 -0.50656 -0.46745 Alpha occ. eigenvalues -- -0.46615 -0.36553 -0.35627 Alpha virt. eigenvalues -- 0.19111 0.19142 0.28627 0.28860 0.30309 Alpha virt. eigenvalues -- 0.32413 0.33096 0.34784 0.36477 0.37561 Alpha virt. eigenvalues -- 0.38358 0.38898 0.44423 0.50834 0.53313 Alpha virt. eigenvalues -- 0.59557 0.62155 0.84969 0.88996 0.92656 Alpha virt. eigenvalues -- 0.95385 0.95754 1.01553 1.02326 1.05889 Alpha virt. eigenvalues -- 1.07350 1.07517 1.12425 1.12441 1.14231 Alpha virt. eigenvalues -- 1.19964 1.25294 1.28157 1.30689 1.34790 Alpha virt. eigenvalues -- 1.35121 1.36312 1.40026 1.40493 1.44054 Alpha virt. eigenvalues -- 1.45907 1.47650 1.61652 1.63249 1.66703 Alpha virt. eigenvalues -- 1.72392 1.77248 1.98346 2.10887 2.27946 Alpha virt. eigenvalues -- 2.49510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249041 0.398015 0.551343 -0.053432 -0.052293 0.268874 2 H 0.398015 0.469182 -0.043036 0.002408 -0.002483 -0.043912 3 C 0.551343 -0.043036 5.186040 0.398377 0.396966 -0.071403 4 H -0.053432 0.002408 0.398377 0.469008 -0.021838 -0.001540 5 H -0.052293 -0.002483 0.396966 -0.021838 0.466897 0.002507 6 C 0.268874 -0.043912 -0.071403 -0.001540 0.002507 5.446892 7 H -0.050306 0.002463 0.001749 0.002256 0.000041 0.388488 8 H -0.052667 -0.000145 0.000475 0.000080 -0.000071 0.386310 9 C -0.073524 -0.000112 0.000871 -0.000008 -0.000055 0.244028 10 H 0.003503 -0.000037 -0.000039 0.000000 0.000000 -0.047092 11 H -0.001711 0.002205 0.000106 0.000005 0.000000 -0.042556 12 C 0.003396 0.000084 0.000332 0.000013 0.000000 -0.073524 13 H 0.000084 0.000010 0.000007 0.000009 0.000000 -0.000112 14 C 0.000332 0.000007 -0.000013 0.000000 0.000001 0.000871 15 H 0.000013 0.000009 0.000000 0.000000 0.000000 -0.000008 16 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000055 7 8 9 10 11 12 1 C -0.050306 -0.052667 -0.073524 0.003503 -0.001711 0.003396 2 H 0.002463 -0.000145 -0.000112 -0.000037 0.002205 0.000084 3 C 0.001749 0.000475 0.000871 -0.000039 0.000106 0.000332 4 H 0.002256 0.000080 -0.000008 0.000000 0.000005 0.000013 5 H 0.000041 -0.000071 -0.000055 0.000000 0.000000 0.000000 6 C 0.388488 0.386310 0.244028 -0.047092 -0.042556 -0.073524 7 H 0.505682 -0.024839 -0.042556 -0.000544 0.003082 -0.001711 8 H -0.024839 0.511519 -0.047092 -0.002460 -0.000544 0.003503 9 C -0.042556 -0.047092 5.446892 0.386310 0.388488 0.268874 10 H -0.000544 -0.002460 0.386310 0.511519 -0.024839 -0.052667 11 H 0.003082 -0.000544 0.388488 -0.024839 0.505682 -0.050306 12 C -0.001711 0.003503 0.268874 -0.052667 -0.050306 5.249041 13 H 0.002205 -0.000037 -0.043912 -0.000145 0.002463 0.398015 14 C 0.000106 -0.000039 -0.071403 0.000475 0.001749 0.551343 15 H 0.000005 0.000000 -0.001540 0.000080 0.002256 -0.053432 16 H 0.000000 0.000000 0.002507 -0.000071 0.000041 -0.052293 13 14 15 16 1 C 0.000084 0.000332 0.000013 0.000000 2 H 0.000010 0.000007 0.000009 0.000000 3 C 0.000007 -0.000013 0.000000 0.000001 4 H 0.000009 0.000000 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.000112 0.000871 -0.000008 -0.000055 7 H 0.002205 0.000106 0.000005 0.000000 8 H -0.000037 -0.000039 0.000000 0.000000 9 C -0.043912 -0.071403 -0.001540 0.002507 10 H -0.000145 0.000475 0.000080 -0.000071 11 H 0.002463 0.001749 0.002256 0.000041 12 C 0.398015 0.551343 -0.053432 -0.052293 13 H 0.469182 -0.043036 0.002408 -0.002483 14 C -0.043036 5.186040 0.398377 0.396966 15 H 0.002408 0.398377 0.469008 -0.021838 16 H -0.002483 0.396966 -0.021838 0.466897 Mulliken charges: 1 1 C -0.190668 2 H 0.215341 3 C -0.421777 4 H 0.204662 5 H 0.210328 6 C -0.457769 7 H 0.213878 8 H 0.226004 9 C -0.457769 10 H 0.226004 11 H 0.213878 12 C -0.190668 13 H 0.215341 14 C -0.421777 15 H 0.204662 16 H 0.210328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024673 3 C -0.006787 6 C -0.017886 9 C -0.017886 12 C 0.024673 14 C -0.006787 Electronic spatial extent (au): = 790.4978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3974 Tot= 0.3974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4659 YY= -41.0656 ZZ= -38.7842 XY= -0.2979 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3060 YY= -2.2937 ZZ= -0.0123 XY= -0.2979 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2443 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2333 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.2960 XYZ= -0.8469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.1312 YYYY= -799.2119 ZZZZ= -232.3639 XXXY= -28.8724 XXXZ= 0.0000 YYYX= -36.7116 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -135.7495 XXZZ= -58.1842 YYZZ= -147.9178 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.1612 N-N= 2.155070032682D+02 E-N=-9.691898155315D+02 KE= 2.312534855058D+02 Symmetry A KE= 1.167582268149D+02 Symmetry B KE= 1.144952586908D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006178019 -0.012349307 -0.003222526 2 1 -0.000724163 0.000270782 -0.000637885 3 6 -0.000029354 0.000274499 0.003075579 4 1 0.002127818 -0.001905541 -0.000679913 5 1 0.000324061 0.000976200 0.000781417 6 6 0.013801590 0.012874773 0.000232363 7 1 0.000299176 -0.000547444 -0.000236598 8 1 -0.001105481 -0.001857461 0.000687563 9 6 -0.013801590 -0.012874773 0.000232363 10 1 0.001105481 0.001857461 0.000687563 11 1 -0.000299176 0.000547444 -0.000236598 12 6 0.006178019 0.012349307 -0.003222526 13 1 0.000724163 -0.000270782 -0.000637885 14 6 0.000029354 -0.000274499 0.003075579 15 1 -0.002127818 0.001905541 -0.000679913 16 1 -0.000324061 -0.000976200 0.000781417 ------------------------------------------------------------------- Cartesian Forces: Max 0.013801590 RMS 0.004931934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015652013 RMS 0.003837764 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28579 0.30872 0.30872 Eigenvalues --- 0.35086 0.35086 0.35220 0.35220 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36986 0.36986 Eigenvalues --- 0.62984 0.62984 RFO step: Lambda=-5.70917322D-03 EMin= 2.45822375D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12047610 RMS(Int)= 0.00228820 Iteration 2 RMS(Cart)= 0.00454568 RMS(Int)= 0.00028138 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00028136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028136 ClnCor: largest displacement from symmetrization is 1.00D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 0.00072 0.00000 0.00196 0.00196 2.03749 R2 2.48655 -0.00136 0.00000 -0.00215 -0.00215 2.48440 R3 2.86258 -0.00492 0.00000 -0.01566 -0.01566 2.84693 R4 2.02568 0.00196 0.00000 0.00521 0.00521 2.03088 R5 2.02874 -0.00019 0.00000 -0.00050 -0.00050 2.02824 R6 2.05320 0.00027 0.00000 0.00075 0.00075 2.05395 R7 2.05535 0.00017 0.00000 0.00048 0.00048 2.05583 R8 2.90889 0.00000 0.00000 0.00001 0.00001 2.90890 R9 2.05535 0.00017 0.00000 0.00048 0.00048 2.05583 R10 2.05320 0.00027 0.00000 0.00075 0.00075 2.05395 R11 2.86258 -0.00492 0.00000 -0.01566 -0.01566 2.84693 R12 2.03552 0.00072 0.00000 0.00196 0.00196 2.03749 R13 2.48655 -0.00136 0.00000 -0.00215 -0.00215 2.48440 R14 2.02568 0.00196 0.00000 0.00521 0.00521 2.03088 R15 2.02874 -0.00019 0.00000 -0.00050 -0.00050 2.02824 A1 2.07487 0.00323 0.00000 0.01343 0.01325 2.08811 A2 1.98955 0.00464 0.00000 0.02185 0.02166 2.01122 A3 2.21859 -0.00785 0.00000 -0.03465 -0.03484 2.18375 A4 2.13915 -0.00130 0.00000 -0.00778 -0.00782 2.13133 A5 2.11484 0.00099 0.00000 0.00603 0.00599 2.12083 A6 2.02906 0.00032 0.00000 0.00201 0.00197 2.03103 A7 1.90537 0.00465 0.00000 0.01214 0.01128 1.91665 A8 1.87330 0.00648 0.00000 0.03574 0.03539 1.90868 A9 2.03174 -0.01565 0.00000 -0.07616 -0.07642 1.95532 A10 1.85052 -0.00127 0.00000 0.01984 0.01929 1.86980 A11 1.90935 0.00440 0.00000 0.01088 0.01036 1.91971 A12 1.88480 0.00249 0.00000 0.00627 0.00670 1.89150 A13 1.88480 0.00249 0.00000 0.00627 0.00670 1.89150 A14 1.90935 0.00440 0.00000 0.01088 0.01036 1.91971 A15 2.03174 -0.01565 0.00000 -0.07616 -0.07642 1.95532 A16 1.85052 -0.00127 0.00000 0.01984 0.01929 1.86980 A17 1.87330 0.00648 0.00000 0.03574 0.03539 1.90868 A18 1.90537 0.00465 0.00000 0.01214 0.01128 1.91665 A19 1.98955 0.00464 0.00000 0.02185 0.02166 2.01122 A20 2.21859 -0.00785 0.00000 -0.03465 -0.03484 2.18375 A21 2.07487 0.00323 0.00000 0.01343 0.01325 2.08811 A22 2.13915 -0.00130 0.00000 -0.00778 -0.00782 2.13133 A23 2.11484 0.00099 0.00000 0.00603 0.00599 2.12083 A24 2.02906 0.00032 0.00000 0.00201 0.00197 2.03103 D1 3.12216 0.00131 0.00000 0.02675 0.02678 -3.13425 D2 -0.00136 0.00064 0.00000 0.00918 0.00921 0.00784 D3 -0.04107 0.00217 0.00000 0.06534 0.06532 0.02425 D4 3.11860 0.00151 0.00000 0.04777 0.04774 -3.11684 D5 3.12086 -0.00155 0.00000 0.00377 0.00366 3.12452 D6 -1.16392 0.00269 0.00000 0.05184 0.05235 -1.11158 D7 0.94934 0.00051 0.00000 0.03687 0.03652 0.98586 D8 0.00000 -0.00237 0.00000 -0.03317 -0.03331 -0.03331 D9 1.99840 0.00187 0.00000 0.01490 0.01537 2.01377 D10 -2.17152 -0.00031 0.00000 -0.00007 -0.00046 -2.17198 D11 -2.85346 -0.00192 0.00000 -0.08834 -0.08822 -2.94168 D12 -0.84690 0.00023 0.00000 -0.05582 -0.05594 -0.90284 D13 1.32258 -0.00175 0.00000 -0.08850 -0.08850 1.23408 D14 1.26024 0.00006 0.00000 -0.05566 -0.05566 1.20458 D15 -3.01639 0.00220 0.00000 -0.02315 -0.02338 -3.03976 D16 -0.84690 0.00023 0.00000 -0.05582 -0.05594 -0.90284 D17 -0.74631 -0.00208 0.00000 -0.08818 -0.08795 -0.83426 D18 1.26024 0.00006 0.00000 -0.05566 -0.05566 1.20458 D19 -2.85346 -0.00192 0.00000 -0.08834 -0.08822 -2.94168 D20 0.94934 0.00051 0.00000 0.03687 0.03652 0.98586 D21 -2.17152 -0.00031 0.00000 -0.00007 -0.00046 -2.17198 D22 -1.16392 0.00269 0.00000 0.05184 0.05235 -1.11158 D23 1.99840 0.00187 0.00000 0.01490 0.01537 2.01377 D24 3.12086 -0.00155 0.00000 0.00377 0.00366 3.12452 D25 0.00000 -0.00237 0.00000 -0.03317 -0.03331 -0.03331 D26 -0.04107 0.00217 0.00000 0.06534 0.06532 0.02425 D27 3.11860 0.00151 0.00000 0.04777 0.04774 -3.11684 D28 3.12216 0.00131 0.00000 0.02675 0.02678 -3.13425 D29 -0.00136 0.00064 0.00000 0.00918 0.00921 0.00784 Item Value Threshold Converged? Maximum Force 0.015652 0.000450 NO RMS Force 0.003838 0.000300 NO Maximum Displacement 0.355215 0.001800 NO RMS Displacement 0.121991 0.001200 NO Predicted change in Energy=-3.109409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447202 1.494866 -0.084277 2 1 0 -1.522986 1.436218 -0.126033 3 6 0 0.200744 2.202428 -0.983124 4 1 0 1.272435 2.282759 -0.983024 5 1 0 -0.317011 2.733093 -1.759198 6 6 0 0.193165 0.745028 1.054715 7 1 0 1.273862 0.848710 1.002733 8 1 0 -0.125655 1.181971 1.998622 9 6 0 -0.193165 -0.745028 1.054715 10 1 0 0.125655 -1.181971 1.998622 11 1 0 -1.273862 -0.848710 1.002733 12 6 0 0.447202 -1.494866 -0.084277 13 1 0 1.522986 -1.436218 -0.126033 14 6 0 -0.200744 -2.202428 -0.983124 15 1 0 -1.272435 -2.282759 -0.983024 16 1 0 0.317011 -2.733093 -1.759198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078191 0.000000 3 C 1.314688 2.071939 0.000000 4 H 2.094200 3.043919 1.074697 0.000000 5 H 2.086988 2.409043 1.073297 1.825263 0.000000 6 C 1.506529 2.194786 2.505367 2.771610 3.482928 7 H 2.135689 3.072724 2.632064 2.449434 3.702707 8 H 2.130672 2.555647 3.168388 3.472262 4.069866 9 C 2.525662 2.814325 3.604921 3.932920 4.475576 10 H 3.439780 3.753277 4.511164 4.712713 5.444712 11 H 2.712436 2.560678 3.927790 4.498106 4.623110 12 C 3.120650 3.531945 3.812958 3.969787 4.611401 13 H 3.531945 4.186744 3.965182 3.824656 4.841071 14 C 3.812958 3.965182 4.423115 4.720928 4.997517 15 H 3.969787 3.824656 4.720928 5.226884 5.164693 16 H 4.611401 4.841071 4.997517 5.164693 5.502833 6 7 8 9 10 6 C 0.000000 7 H 1.086903 0.000000 8 H 1.087899 1.749716 0.000000 9 C 1.539325 2.166766 2.146822 0.000000 10 H 2.146822 2.536501 2.377262 1.087899 0.000000 11 H 2.166766 3.061394 2.536501 1.086903 1.749716 12 C 2.525662 2.712436 3.439780 1.506529 2.130672 13 H 2.814325 2.560678 3.753277 2.194786 2.555647 14 C 3.604921 3.927790 4.511164 2.505367 3.168388 15 H 3.932920 4.498106 4.712713 2.771610 3.472262 16 H 4.475576 4.623110 5.444712 3.482928 4.069866 11 12 13 14 15 11 H 0.000000 12 C 2.135689 0.000000 13 H 3.072724 1.078191 0.000000 14 C 2.632064 1.314688 2.071939 0.000000 15 H 2.449434 2.094200 3.043919 1.074697 0.000000 16 H 3.702707 2.086988 2.409043 1.073297 1.825263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275893 1.535740 -0.086754 2 1 0 -1.351434 1.598697 -0.128511 3 6 0 0.447662 2.165776 -0.985602 4 1 0 1.521578 2.124824 -0.985502 5 1 0 -0.006994 2.751408 -1.761676 6 6 0 0.275893 0.718514 1.052238 7 1 0 1.361390 0.699750 1.000255 8 1 0 0.008344 1.188602 1.996144 9 6 0 -0.275893 -0.718514 1.052238 10 1 0 -0.008344 -1.188602 1.996144 11 1 0 -1.361390 -0.699750 1.000255 12 6 0 0.275893 -1.535740 -0.086754 13 1 0 1.351434 -1.598697 -0.128511 14 6 0 -0.447662 -2.165776 -0.985602 15 1 0 -1.521578 -2.124824 -0.985502 16 1 0 0.006994 -2.751408 -1.761676 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8447583 2.1463366 1.7688097 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6356278575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.25D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 2 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.005967 Ang= 0.68 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691351373 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001294169 0.001079203 0.001007362 2 1 0.000887242 0.000063154 0.000013887 3 6 -0.000073699 0.000716619 -0.001241881 4 1 -0.000229982 0.000119364 0.000402118 5 1 0.000470390 -0.000348643 -0.000703635 6 6 0.001624272 0.004674261 0.001186346 7 1 -0.001147578 -0.000800813 0.000337078 8 1 -0.000466304 0.000694404 -0.001001273 9 6 -0.001624272 -0.004674261 0.001186346 10 1 0.000466304 -0.000694404 -0.001001273 11 1 0.001147578 0.000800813 0.000337078 12 6 0.001294169 -0.001079203 0.001007362 13 1 -0.000887242 -0.000063154 0.000013887 14 6 0.000073699 -0.000716619 -0.001241881 15 1 0.000229982 -0.000119364 0.000402118 16 1 -0.000470390 0.000348643 -0.000703635 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674261 RMS 0.001249035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005941508 RMS 0.000951883 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-03 DEPred=-3.11D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9834D-01 Trust test= 9.17D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00570 0.00570 0.01674 0.01732 Eigenvalues --- 0.03190 0.03202 0.03202 0.03398 0.04027 Eigenvalues --- 0.04089 0.05358 0.05393 0.09220 0.09286 Eigenvalues --- 0.12758 0.12916 0.15772 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21044 0.21948 Eigenvalues --- 0.22000 0.22065 0.29598 0.30872 0.31958 Eigenvalues --- 0.35086 0.35097 0.35220 0.35412 0.36341 Eigenvalues --- 0.36481 0.36783 0.36787 0.36986 0.37062 Eigenvalues --- 0.62984 0.63213 RFO step: Lambda=-6.80910689D-04 EMin= 2.46813873D-03 Quartic linear search produced a step of -0.02699. Iteration 1 RMS(Cart)= 0.07970661 RMS(Int)= 0.00215265 Iteration 2 RMS(Cart)= 0.00407189 RMS(Int)= 0.00002067 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00002027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002027 ClnCor: largest displacement from symmetrization is 6.22D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03749 -0.00089 -0.00005 -0.00219 -0.00225 2.03524 R2 2.48440 0.00140 0.00006 0.00196 0.00202 2.48642 R3 2.84693 0.00131 0.00042 0.00278 0.00320 2.85013 R4 2.03088 -0.00022 -0.00014 -0.00014 -0.00028 2.03060 R5 2.02824 0.00011 0.00001 0.00025 0.00026 2.02850 R6 2.05395 -0.00123 -0.00002 -0.00331 -0.00333 2.05062 R7 2.05583 -0.00045 -0.00001 -0.00120 -0.00122 2.05461 R8 2.90890 0.00594 0.00000 0.02001 0.02001 2.92891 R9 2.05583 -0.00045 -0.00001 -0.00120 -0.00122 2.05461 R10 2.05395 -0.00123 -0.00002 -0.00331 -0.00333 2.05062 R11 2.84693 0.00131 0.00042 0.00278 0.00320 2.85013 R12 2.03749 -0.00089 -0.00005 -0.00219 -0.00225 2.03524 R13 2.48440 0.00140 0.00006 0.00196 0.00202 2.48642 R14 2.03088 -0.00022 -0.00014 -0.00014 -0.00028 2.03060 R15 2.02824 0.00011 0.00001 0.00025 0.00026 2.02850 A1 2.08811 -0.00003 -0.00036 0.00105 0.00063 2.08875 A2 2.01122 0.00003 -0.00058 0.00208 0.00144 2.01265 A3 2.18375 0.00000 0.00094 -0.00285 -0.00197 2.18178 A4 2.13133 -0.00070 0.00021 -0.00487 -0.00468 2.12665 A5 2.12083 0.00091 -0.00016 0.00595 0.00577 2.12660 A6 2.03103 -0.00021 -0.00005 -0.00107 -0.00114 2.02989 A7 1.91665 0.00013 -0.00030 -0.00029 -0.00060 1.91605 A8 1.90868 -0.00083 -0.00096 -0.00089 -0.00184 1.90685 A9 1.95532 0.00069 0.00206 -0.00380 -0.00175 1.95357 A10 1.86980 0.00024 -0.00052 0.00403 0.00355 1.87335 A11 1.91971 -0.00098 -0.00028 -0.00755 -0.00782 1.91189 A12 1.89150 0.00073 -0.00018 0.00899 0.00881 1.90031 A13 1.89150 0.00073 -0.00018 0.00899 0.00881 1.90031 A14 1.91971 -0.00098 -0.00028 -0.00755 -0.00782 1.91189 A15 1.95532 0.00069 0.00206 -0.00380 -0.00175 1.95357 A16 1.86980 0.00024 -0.00052 0.00403 0.00355 1.87335 A17 1.90868 -0.00083 -0.00096 -0.00089 -0.00184 1.90685 A18 1.91665 0.00013 -0.00030 -0.00029 -0.00060 1.91605 A19 2.01122 0.00003 -0.00058 0.00208 0.00144 2.01265 A20 2.18375 0.00000 0.00094 -0.00285 -0.00197 2.18178 A21 2.08811 -0.00003 -0.00036 0.00105 0.00063 2.08875 A22 2.13133 -0.00070 0.00021 -0.00487 -0.00468 2.12665 A23 2.12083 0.00091 -0.00016 0.00595 0.00577 2.12660 A24 2.03103 -0.00021 -0.00005 -0.00107 -0.00114 2.02989 D1 -3.13425 -0.00007 -0.00072 0.00608 0.00535 -3.12890 D2 0.00784 -0.00040 -0.00025 -0.00518 -0.00544 0.00241 D3 0.02425 -0.00053 -0.00176 -0.01531 -0.01707 0.00718 D4 -3.11684 -0.00085 -0.00129 -0.02657 -0.02786 3.13849 D5 3.12452 -0.00035 -0.00010 -0.00586 -0.00596 3.11856 D6 -1.11158 -0.00047 -0.00141 -0.00166 -0.00309 -1.11466 D7 0.98586 0.00033 -0.00099 0.00659 0.00562 0.99147 D8 -0.03331 0.00008 0.00090 0.01468 0.01559 -0.01773 D9 2.01377 -0.00003 -0.00041 0.01888 0.01846 2.03223 D10 -2.17198 0.00077 0.00001 0.02714 0.02716 -2.14482 D11 -2.94168 -0.00042 0.00238 -0.12204 -0.11965 -3.06133 D12 -0.90284 -0.00025 0.00151 -0.11622 -0.11471 -1.01755 D13 1.23408 -0.00030 0.00239 -0.12457 -0.12216 1.11192 D14 1.20458 -0.00036 0.00150 -0.11370 -0.11220 1.09238 D15 -3.03976 -0.00020 0.00063 -0.10787 -0.10726 3.13616 D16 -0.90284 -0.00025 0.00151 -0.11622 -0.11471 -1.01755 D17 -0.83426 -0.00053 0.00237 -0.11952 -0.11714 -0.95140 D18 1.20458 -0.00036 0.00150 -0.11370 -0.11220 1.09238 D19 -2.94168 -0.00042 0.00238 -0.12204 -0.11965 -3.06133 D20 0.98586 0.00033 -0.00099 0.00659 0.00562 0.99147 D21 -2.17198 0.00077 0.00001 0.02714 0.02716 -2.14482 D22 -1.11158 -0.00047 -0.00141 -0.00166 -0.00309 -1.11466 D23 2.01377 -0.00003 -0.00041 0.01888 0.01846 2.03223 D24 3.12452 -0.00035 -0.00010 -0.00586 -0.00596 3.11856 D25 -0.03331 0.00008 0.00090 0.01468 0.01559 -0.01773 D26 0.02425 -0.00053 -0.00176 -0.01531 -0.01707 0.00718 D27 -3.11684 -0.00085 -0.00129 -0.02657 -0.02786 3.13849 D28 -3.13425 -0.00007 -0.00072 0.00608 0.00535 -3.12890 D29 0.00784 -0.00040 -0.00025 -0.00518 -0.00544 0.00241 Item Value Threshold Converged? Maximum Force 0.005942 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.185593 0.001800 NO RMS Displacement 0.079281 0.001200 NO Predicted change in Energy=-3.769286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440705 1.463541 -0.103925 2 1 0 -1.508159 1.363183 -0.205915 3 6 0 0.235624 2.161808 -0.990617 4 1 0 1.302419 2.275033 -0.929130 5 1 0 -0.246651 2.642149 -1.820643 6 6 0 0.162827 0.757658 1.084442 7 1 0 1.238890 0.897692 1.087219 8 1 0 -0.223867 1.200611 1.998982 9 6 0 -0.162827 -0.757658 1.084442 10 1 0 0.223867 -1.200611 1.998982 11 1 0 -1.238890 -0.897692 1.087219 12 6 0 0.440705 -1.463541 -0.103925 13 1 0 1.508159 -1.363183 -0.205915 14 6 0 -0.235624 -2.161808 -0.990617 15 1 0 -1.302419 -2.275033 -0.929130 16 1 0 0.246651 -2.642149 -1.820643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077002 0.000000 3 C 1.315758 2.072278 0.000000 4 H 2.092358 3.042016 1.074548 0.000000 5 H 2.091386 2.415472 1.073434 1.824606 0.000000 6 C 1.508223 2.196333 2.506552 2.766870 3.486904 7 H 2.135427 3.071671 2.630957 2.442697 3.702111 8 H 2.130344 2.556835 3.173756 3.472430 4.082656 9 C 2.534394 2.823633 3.603874 3.924109 4.472721 10 H 3.458551 3.799280 4.499300 4.670890 5.438541 11 H 2.762489 2.618445 3.981473 4.537631 4.687288 12 C 3.056908 3.434944 3.737838 3.924340 4.502918 13 H 3.434944 4.065864 3.828925 3.715102 4.661480 14 C 3.737838 3.828925 4.349221 4.696265 4.875148 15 H 3.924340 3.715102 4.696265 5.242926 5.107653 16 H 4.502918 4.661480 4.875148 5.107653 5.307274 6 7 8 9 10 6 C 0.000000 7 H 1.085140 0.000000 8 H 1.087255 1.750066 0.000000 9 C 1.549913 2.169101 2.162158 0.000000 10 H 2.162158 2.502890 2.442608 1.087255 0.000000 11 H 2.169101 3.059869 2.502890 1.085140 1.750066 12 C 2.534394 2.762489 3.458551 1.508223 2.130344 13 H 2.823633 2.618445 3.799280 2.196333 2.556835 14 C 3.603874 3.981473 4.499300 2.506552 3.173756 15 H 3.924109 4.537631 4.670890 2.766870 3.472430 16 H 4.472721 4.687288 5.438541 3.486904 4.082656 11 12 13 14 15 11 H 0.000000 12 C 2.135427 0.000000 13 H 3.071671 1.077002 0.000000 14 C 2.630957 1.315758 2.072278 0.000000 15 H 2.442697 2.092358 3.042016 1.074548 0.000000 16 H 3.702111 2.091386 2.415472 1.073434 1.824606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255620 1.506928 -0.106965 2 1 0 -1.327276 1.539855 -0.208955 3 6 0 0.502157 2.115838 -0.993657 4 1 0 1.574756 2.095760 -0.932170 5 1 0 0.083240 2.652331 -1.823682 6 6 0 0.255620 0.731585 1.081402 7 1 0 1.340743 0.736959 1.084179 8 1 0 -0.073097 1.219115 1.995942 9 6 0 -0.255620 -0.731585 1.081402 10 1 0 0.073097 -1.219115 1.995942 11 1 0 -1.340743 -0.736959 1.084179 12 6 0 0.255620 -1.506928 -0.106965 13 1 0 1.327276 -1.539855 -0.208955 14 6 0 -0.502157 -2.115838 -0.993657 15 1 0 -1.574756 -2.095760 -0.932170 16 1 0 -0.083240 -2.652331 -1.823682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6840890 2.2158342 1.7977131 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9682598975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 2 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 0.007792 Ang= 0.89 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691639908 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426228 -0.000098800 -0.000480847 2 1 0.000061399 0.000208839 0.000142425 3 6 -0.000039113 -0.000434156 -0.000112901 4 1 0.000000101 0.000266315 0.000148972 5 1 0.000018293 0.000083752 0.000196534 6 6 0.001168443 0.000963507 0.000003892 7 1 0.000018283 -0.000191185 0.000134017 8 1 -0.000222709 -0.000829531 -0.000032091 9 6 -0.001168443 -0.000963507 0.000003892 10 1 0.000222709 0.000829531 -0.000032091 11 1 -0.000018283 0.000191185 0.000134017 12 6 0.000426228 0.000098800 -0.000480847 13 1 -0.000061399 -0.000208839 0.000142425 14 6 0.000039113 0.000434156 -0.000112901 15 1 -0.000000101 -0.000266315 0.000148972 16 1 -0.000018293 -0.000083752 0.000196534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168443 RMS 0.000404114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853809 RMS 0.000252688 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.89D-04 DEPred=-3.77D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 8.4853D-01 1.0659D+00 Trust test= 7.65D-01 RLast= 3.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00288 0.00570 0.00579 0.01673 0.01798 Eigenvalues --- 0.03202 0.03203 0.03279 0.03353 0.04112 Eigenvalues --- 0.04369 0.05279 0.05392 0.09202 0.09255 Eigenvalues --- 0.12741 0.13320 0.15678 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.20472 0.21954 Eigenvalues --- 0.22000 0.22219 0.29192 0.30872 0.31535 Eigenvalues --- 0.35069 0.35086 0.35220 0.35295 0.36341 Eigenvalues --- 0.36373 0.36783 0.36798 0.36986 0.37046 Eigenvalues --- 0.62984 0.63250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.43916302D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87899 0.12101 Iteration 1 RMS(Cart)= 0.01428163 RMS(Int)= 0.00004493 Iteration 2 RMS(Cart)= 0.00007750 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 ClnCor: largest displacement from symmetrization is 6.55D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03524 -0.00009 0.00027 -0.00061 -0.00034 2.03490 R2 2.48642 -0.00021 -0.00024 0.00006 -0.00018 2.48624 R3 2.85013 0.00025 -0.00039 0.00129 0.00090 2.85103 R4 2.03060 0.00004 0.00003 0.00002 0.00006 2.03066 R5 2.02850 -0.00012 -0.00003 -0.00024 -0.00027 2.02822 R6 2.05062 -0.00001 0.00040 -0.00059 -0.00018 2.05043 R7 2.05461 -0.00029 0.00015 -0.00091 -0.00077 2.05385 R8 2.92891 0.00009 -0.00242 0.00370 0.00128 2.93019 R9 2.05461 -0.00029 0.00015 -0.00091 -0.00077 2.05385 R10 2.05062 -0.00001 0.00040 -0.00059 -0.00018 2.05043 R11 2.85013 0.00025 -0.00039 0.00129 0.00090 2.85103 R12 2.03524 -0.00009 0.00027 -0.00061 -0.00034 2.03490 R13 2.48642 -0.00021 -0.00024 0.00006 -0.00018 2.48624 R14 2.03060 0.00004 0.00003 0.00002 0.00006 2.03066 R15 2.02850 -0.00012 -0.00003 -0.00024 -0.00027 2.02822 A1 2.08875 0.00007 -0.00008 0.00033 0.00025 2.08900 A2 2.01265 0.00007 -0.00017 0.00045 0.00028 2.01293 A3 2.18178 -0.00013 0.00024 -0.00076 -0.00052 2.18125 A4 2.12665 0.00005 0.00057 -0.00051 0.00005 2.12670 A5 2.12660 -0.00004 -0.00070 0.00079 0.00008 2.12668 A6 2.02989 -0.00001 0.00014 -0.00021 -0.00008 2.02981 A7 1.91605 0.00009 0.00007 0.00398 0.00405 1.92010 A8 1.90685 0.00019 0.00022 -0.00033 -0.00012 1.90673 A9 1.95357 0.00040 0.00021 0.00137 0.00158 1.95515 A10 1.87335 0.00022 -0.00043 0.00201 0.00157 1.87492 A11 1.91189 -0.00007 0.00095 -0.00023 0.00070 1.91260 A12 1.90031 -0.00085 -0.00107 -0.00685 -0.00792 1.89239 A13 1.90031 -0.00085 -0.00107 -0.00685 -0.00792 1.89239 A14 1.91189 -0.00007 0.00095 -0.00023 0.00070 1.91260 A15 1.95357 0.00040 0.00021 0.00137 0.00158 1.95515 A16 1.87335 0.00022 -0.00043 0.00201 0.00157 1.87492 A17 1.90685 0.00019 0.00022 -0.00033 -0.00012 1.90673 A18 1.91605 0.00009 0.00007 0.00398 0.00405 1.92010 A19 2.01265 0.00007 -0.00017 0.00045 0.00028 2.01293 A20 2.18178 -0.00013 0.00024 -0.00076 -0.00052 2.18125 A21 2.08875 0.00007 -0.00008 0.00033 0.00025 2.08900 A22 2.12665 0.00005 0.00057 -0.00051 0.00005 2.12670 A23 2.12660 -0.00004 -0.00070 0.00079 0.00008 2.12668 A24 2.02989 -0.00001 0.00014 -0.00021 -0.00008 2.02981 D1 -3.12890 -0.00035 -0.00065 -0.01078 -0.01142 -3.14032 D2 0.00241 0.00006 0.00066 -0.00151 -0.00085 0.00156 D3 0.00718 -0.00017 0.00207 -0.00548 -0.00342 0.00376 D4 3.13849 0.00024 0.00337 0.00379 0.00716 -3.13754 D5 3.11856 -0.00001 0.00072 -0.00166 -0.00094 3.11762 D6 -1.11466 0.00042 0.00037 0.00288 0.00326 -1.11141 D7 0.99147 -0.00026 -0.00068 -0.00507 -0.00575 0.98572 D8 -0.01773 -0.00019 -0.00189 -0.00675 -0.00864 -0.02636 D9 2.03223 0.00025 -0.00223 -0.00220 -0.00444 2.02779 D10 -2.14482 -0.00043 -0.00329 -0.01016 -0.01345 -2.15826 D11 -3.06133 0.00023 0.01448 -0.00974 0.00474 -3.05659 D12 -1.01755 -0.00003 0.01388 -0.01139 0.00250 -1.01506 D13 1.11192 0.00031 0.01478 -0.00558 0.00920 1.12112 D14 1.09238 -0.00010 0.01358 -0.01555 -0.00197 1.09041 D15 3.13616 -0.00036 0.01298 -0.01719 -0.00421 3.13195 D16 -1.01755 -0.00003 0.01388 -0.01139 0.00250 -1.01506 D17 -0.95140 0.00016 0.01418 -0.01390 0.00028 -0.95112 D18 1.09238 -0.00010 0.01358 -0.01555 -0.00197 1.09041 D19 -3.06133 0.00023 0.01448 -0.00974 0.00474 -3.05659 D20 0.99147 -0.00026 -0.00068 -0.00507 -0.00575 0.98572 D21 -2.14482 -0.00043 -0.00329 -0.01016 -0.01345 -2.15826 D22 -1.11466 0.00042 0.00037 0.00288 0.00326 -1.11141 D23 2.03223 0.00025 -0.00223 -0.00220 -0.00444 2.02779 D24 3.11856 -0.00001 0.00072 -0.00166 -0.00094 3.11762 D25 -0.01773 -0.00019 -0.00189 -0.00675 -0.00864 -0.02636 D26 0.00718 -0.00017 0.00207 -0.00548 -0.00342 0.00376 D27 3.13849 0.00024 0.00337 0.00379 0.00716 -3.13754 D28 -3.12890 -0.00035 -0.00065 -0.01078 -0.01142 -3.14032 D29 0.00241 0.00006 0.00066 -0.00151 -0.00085 0.00156 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.047542 0.001800 NO RMS Displacement 0.014272 0.001200 NO Predicted change in Energy=-2.764818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438905 1.469207 -0.107314 2 1 0 -1.506388 1.370167 -0.208381 3 6 0 0.236001 2.177725 -0.986783 4 1 0 1.301676 2.298521 -0.919982 5 1 0 -0.247362 2.667308 -1.810566 6 6 0 0.166167 0.757279 1.077266 7 1 0 1.242624 0.893418 1.082194 8 1 0 -0.221326 1.194004 1.993979 9 6 0 -0.166167 -0.757279 1.077266 10 1 0 0.221326 -1.194004 1.993979 11 1 0 -1.242624 -0.893418 1.082194 12 6 0 0.438905 -1.469207 -0.107314 13 1 0 1.506388 -1.370167 -0.208381 14 6 0 -0.236001 -2.177725 -0.986783 15 1 0 -1.301676 -2.298521 -0.919982 16 1 0 0.247362 -2.667308 -1.810566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076821 0.000000 3 C 1.315661 2.072192 0.000000 4 H 2.092323 3.041947 1.074578 0.000000 5 H 2.091220 2.415516 1.073289 1.824462 0.000000 6 C 1.508702 2.196807 2.506560 2.766551 3.486945 7 H 2.138691 3.074075 2.635033 2.446734 3.706049 8 H 2.130377 2.555936 3.172033 3.468524 4.079934 9 C 2.536702 2.824024 3.610580 3.934650 4.480398 10 H 3.456013 3.796098 4.500413 4.675045 5.440952 11 H 2.764578 2.618964 3.987345 4.546498 4.694398 12 C 3.066729 3.443316 3.756960 3.949756 4.525791 13 H 3.443316 4.072622 3.848029 3.742666 4.684425 14 C 3.756960 3.848029 4.380951 4.733465 4.914579 15 H 3.949756 3.742666 4.733465 5.283013 5.154044 16 H 4.525791 4.684425 4.914579 5.154044 5.357506 6 7 8 9 10 6 C 0.000000 7 H 1.085043 0.000000 8 H 1.086849 1.750671 0.000000 9 C 1.550591 2.170142 2.156597 0.000000 10 H 2.156597 2.496344 2.428688 1.086849 0.000000 11 H 2.170142 3.060921 2.496344 1.085043 1.750671 12 C 2.536702 2.764578 3.456013 1.508702 2.130377 13 H 2.824024 2.618964 3.796098 2.196807 2.555936 14 C 3.610580 3.987345 4.500413 2.506560 3.172033 15 H 3.934650 4.546498 4.675045 2.766551 3.468524 16 H 4.480398 4.694398 5.440952 3.486945 4.079934 11 12 13 14 15 11 H 0.000000 12 C 2.138691 0.000000 13 H 3.074075 1.076821 0.000000 14 C 2.635033 1.315661 2.072192 0.000000 15 H 2.446734 2.092323 3.041947 1.074578 0.000000 16 H 3.706049 2.091220 2.415516 1.073289 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257010 1.511672 -0.108890 2 1 0 -1.328615 1.543160 -0.209958 3 6 0 0.499036 2.132873 -0.988360 4 1 0 1.571492 2.123198 -0.921558 5 1 0 0.078787 2.677594 -1.812143 6 6 0 0.257010 0.731457 1.075690 7 1 0 1.342033 0.735701 1.080618 8 1 0 -0.074507 1.212056 1.992402 9 6 0 -0.257010 -0.731457 1.075690 10 1 0 0.074507 -1.212056 1.992402 11 1 0 -1.342033 -0.735701 1.080618 12 6 0 0.257010 -1.511672 -0.108890 13 1 0 1.328615 -1.543160 -0.209958 14 6 0 -0.499036 -2.132873 -0.988360 15 1 0 -1.571492 -2.123198 -0.921558 16 1 0 -0.078787 -2.677594 -1.812143 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7301133 2.1916682 1.7861591 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7554632456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 2 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001108 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691664875 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132151 0.000074412 0.000134203 2 1 0.000016315 -0.000152729 -0.000024800 3 6 0.000005784 0.000190687 0.000184741 4 1 0.000029745 -0.000111467 -0.000097201 5 1 -0.000003370 -0.000058494 -0.000026482 6 6 -0.000099873 0.000260162 -0.000153219 7 1 -0.000074101 -0.000063093 -0.000118604 8 1 -0.000051254 -0.000039822 0.000101361 9 6 0.000099873 -0.000260162 -0.000153219 10 1 0.000051254 0.000039822 0.000101361 11 1 0.000074101 0.000063093 -0.000118604 12 6 -0.000132151 -0.000074412 0.000134203 13 1 -0.000016315 0.000152729 -0.000024800 14 6 -0.000005784 -0.000190687 0.000184741 15 1 -0.000029745 0.000111467 -0.000097201 16 1 0.000003370 0.000058494 -0.000026482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260162 RMS 0.000112138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233454 RMS 0.000072788 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.50D-05 DEPred=-2.76D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.4270D+00 1.1106D-01 Trust test= 9.03D-01 RLast= 3.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00292 0.00564 0.00570 0.01673 0.01864 Eigenvalues --- 0.03202 0.03202 0.03329 0.03571 0.04106 Eigenvalues --- 0.04875 0.05295 0.05409 0.08676 0.09199 Eigenvalues --- 0.12748 0.12877 0.15759 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16059 0.20994 0.21954 Eigenvalues --- 0.21961 0.22000 0.28807 0.30872 0.32025 Eigenvalues --- 0.35086 0.35104 0.35220 0.35436 0.36341 Eigenvalues --- 0.36353 0.36783 0.36796 0.36986 0.37041 Eigenvalues --- 0.62984 0.63210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07306415D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88454 0.09724 0.01821 Iteration 1 RMS(Cart)= 0.00146140 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 3.38D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 0.00008 -0.00010 -0.00002 2.03487 R2 2.48624 -0.00001 -0.00002 -0.00002 -0.00003 2.48620 R3 2.85103 -0.00023 -0.00016 -0.00046 -0.00062 2.85042 R4 2.03066 0.00001 0.00000 0.00004 0.00004 2.03069 R5 2.02822 0.00000 0.00003 -0.00006 -0.00003 2.02819 R6 2.05043 -0.00008 0.00008 -0.00030 -0.00022 2.05021 R7 2.05385 0.00009 0.00011 0.00005 0.00016 2.05401 R8 2.93019 0.00009 -0.00051 0.00089 0.00038 2.93057 R9 2.05385 0.00009 0.00011 0.00005 0.00016 2.05401 R10 2.05043 -0.00008 0.00008 -0.00030 -0.00022 2.05021 R11 2.85103 -0.00023 -0.00016 -0.00046 -0.00062 2.85042 R12 2.03490 0.00000 0.00008 -0.00010 -0.00002 2.03487 R13 2.48624 -0.00001 -0.00002 -0.00002 -0.00003 2.48620 R14 2.03066 0.00001 0.00000 0.00004 0.00004 2.03069 R15 2.02822 0.00000 0.00003 -0.00006 -0.00003 2.02819 A1 2.08900 0.00007 -0.00004 0.00044 0.00040 2.08940 A2 2.01293 -0.00007 -0.00006 -0.00027 -0.00033 2.01260 A3 2.18125 0.00000 0.00010 -0.00017 -0.00007 2.18118 A4 2.12670 0.00003 0.00008 0.00010 0.00017 2.12687 A5 2.12668 -0.00003 -0.00011 -0.00005 -0.00017 2.12651 A6 2.02981 0.00000 0.00003 -0.00004 -0.00001 2.02979 A7 1.92010 -0.00008 -0.00046 0.00012 -0.00034 1.91976 A8 1.90673 0.00003 0.00005 0.00055 0.00060 1.90733 A9 1.95515 0.00013 -0.00015 0.00060 0.00045 1.95560 A10 1.87492 0.00007 -0.00025 0.00102 0.00078 1.87570 A11 1.91260 -0.00005 0.00006 -0.00050 -0.00044 1.91216 A12 1.89239 -0.00010 0.00075 -0.00179 -0.00104 1.89135 A13 1.89239 -0.00010 0.00075 -0.00179 -0.00104 1.89135 A14 1.91260 -0.00005 0.00006 -0.00050 -0.00044 1.91216 A15 1.95515 0.00013 -0.00015 0.00060 0.00045 1.95560 A16 1.87492 0.00007 -0.00025 0.00102 0.00078 1.87570 A17 1.90673 0.00003 0.00005 0.00055 0.00060 1.90733 A18 1.92010 -0.00008 -0.00046 0.00012 -0.00034 1.91976 A19 2.01293 -0.00007 -0.00006 -0.00027 -0.00033 2.01260 A20 2.18125 0.00000 0.00010 -0.00017 -0.00007 2.18118 A21 2.08900 0.00007 -0.00004 0.00044 0.00040 2.08940 A22 2.12670 0.00003 0.00008 0.00010 0.00017 2.12687 A23 2.12668 -0.00003 -0.00011 -0.00005 -0.00017 2.12651 A24 2.02981 0.00000 0.00003 -0.00004 -0.00001 2.02979 D1 -3.14032 0.00016 0.00122 0.00301 0.00423 -3.13609 D2 0.00156 -0.00003 0.00020 -0.00025 -0.00005 0.00151 D3 0.00376 0.00010 0.00071 0.00119 0.00190 0.00566 D4 -3.13754 -0.00008 -0.00032 -0.00207 -0.00239 -3.13993 D5 3.11762 -0.00007 0.00022 -0.00437 -0.00415 3.11347 D6 -1.11141 -0.00002 -0.00032 -0.00273 -0.00305 -1.11446 D7 0.98572 -0.00004 0.00056 -0.00423 -0.00366 0.98206 D8 -0.02636 -0.00001 0.00071 -0.00262 -0.00191 -0.02828 D9 2.02779 0.00004 0.00018 -0.00099 -0.00081 2.02698 D10 -2.15826 0.00001 0.00106 -0.00248 -0.00142 -2.15969 D11 -3.05659 -0.00001 0.00163 0.00025 0.00188 -3.05471 D12 -1.01506 -0.00001 0.00180 0.00018 0.00198 -1.01308 D13 1.12112 -0.00006 0.00116 0.00038 0.00155 1.12267 D14 1.09041 0.00004 0.00227 0.00005 0.00232 1.09273 D15 3.13195 0.00004 0.00244 -0.00003 0.00241 3.13436 D16 -1.01506 -0.00001 0.00180 0.00018 0.00198 -1.01308 D17 -0.95112 0.00004 0.00210 0.00012 0.00222 -0.94890 D18 1.09041 0.00004 0.00227 0.00005 0.00232 1.09273 D19 -3.05659 -0.00001 0.00163 0.00025 0.00188 -3.05471 D20 0.98572 -0.00004 0.00056 -0.00423 -0.00366 0.98206 D21 -2.15826 0.00001 0.00106 -0.00248 -0.00142 -2.15969 D22 -1.11141 -0.00002 -0.00032 -0.00273 -0.00305 -1.11446 D23 2.02779 0.00004 0.00018 -0.00099 -0.00081 2.02698 D24 3.11762 -0.00007 0.00022 -0.00437 -0.00415 3.11347 D25 -0.02636 -0.00001 0.00071 -0.00262 -0.00191 -0.02828 D26 0.00376 0.00010 0.00071 0.00119 0.00190 0.00566 D27 -3.13754 -0.00008 -0.00032 -0.00207 -0.00239 -3.13993 D28 -3.14032 0.00016 0.00122 0.00301 0.00423 -3.13609 D29 0.00156 -0.00003 0.00020 -0.00025 -0.00005 0.00151 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004082 0.001800 NO RMS Displacement 0.001462 0.001200 NO Predicted change in Energy=-2.143700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438743 1.470123 -0.106873 2 1 0 -1.505894 1.368738 -0.208979 3 6 0 0.235922 2.179885 -0.985497 4 1 0 1.301782 2.299727 -0.919623 5 1 0 -0.247458 2.668346 -1.809912 6 6 0 0.166516 0.757304 1.076659 7 1 0 1.242980 0.892489 1.080354 8 1 0 -0.220213 1.193005 1.994284 9 6 0 -0.166516 -0.757304 1.076659 10 1 0 0.220213 -1.193005 1.994284 11 1 0 -1.242980 -0.892489 1.080354 12 6 0 0.438743 -1.470123 -0.106873 13 1 0 1.505894 -1.368738 -0.208979 14 6 0 -0.235922 -2.179885 -0.985497 15 1 0 -1.301782 -2.299727 -0.919623 16 1 0 0.247458 -2.668346 -1.809912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076808 0.000000 3 C 1.315643 2.072405 0.000000 4 H 2.092423 3.042170 1.074597 0.000000 5 H 2.091094 2.415705 1.073271 1.824456 0.000000 6 C 1.508375 2.196286 2.506201 2.766413 3.486510 7 H 2.138074 3.073354 2.634254 2.446157 3.705228 8 H 2.130589 2.556995 3.171922 3.468740 4.080353 9 C 2.536984 2.822562 3.611305 3.935287 4.480394 10 H 3.455623 3.794251 4.500636 4.675449 5.440649 11 H 2.763736 2.616229 3.986775 4.545984 4.693000 12 C 3.068391 3.442553 3.759744 3.951856 4.527487 13 H 3.442553 4.069968 3.848186 3.742234 4.683512 14 C 3.759744 3.848186 4.385229 4.736644 4.917839 15 H 3.951856 3.742234 4.736644 5.285217 5.156158 16 H 4.527487 4.683512 4.917839 5.156158 5.359592 6 7 8 9 10 6 C 0.000000 7 H 1.084926 0.000000 8 H 1.086936 1.751146 0.000000 9 C 1.550790 2.169910 2.156067 0.000000 10 H 2.156067 2.496118 2.426318 1.086936 0.000000 11 H 2.169910 3.060416 2.496118 1.084926 1.751146 12 C 2.536984 2.763736 3.455623 1.508375 2.130589 13 H 2.822562 2.616229 3.794251 2.196286 2.556995 14 C 3.611305 3.986775 4.500636 2.506201 3.171922 15 H 3.935287 4.545984 4.675449 2.766413 3.468740 16 H 4.480394 4.693000 5.440649 3.486510 4.080353 11 12 13 14 15 11 H 0.000000 12 C 2.138074 0.000000 13 H 3.073354 1.076808 0.000000 14 C 2.634254 1.315643 2.072405 0.000000 15 H 2.446157 2.092423 3.042170 1.074597 0.000000 16 H 3.705228 2.091094 2.415705 1.073271 1.824456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257157 1.512490 -0.108693 2 1 0 -1.328726 1.541314 -0.210799 3 6 0 0.498629 2.135164 -0.987317 4 1 0 1.571155 2.124818 -0.921443 5 1 0 0.078075 2.678659 -1.811732 6 6 0 0.257157 0.731511 1.074839 7 1 0 1.342071 0.735107 1.078534 8 1 0 -0.073860 1.210908 1.992464 9 6 0 -0.257157 -0.731511 1.074839 10 1 0 0.073860 -1.210908 1.992464 11 1 0 -1.342071 -0.735107 1.078534 12 6 0 0.257157 -1.512490 -0.108693 13 1 0 1.328726 -1.541314 -0.210799 14 6 0 -0.498629 -2.135164 -0.987317 15 1 0 -1.571155 -2.124818 -0.921443 16 1 0 -0.078075 -2.678659 -1.811732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7372109 2.1888714 1.7849447 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7462934595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 2 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000131 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666731 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070298 -0.000066570 0.000026711 2 1 -0.000013022 0.000008901 -0.000004966 3 6 0.000015639 -0.000047344 -0.000041813 4 1 -0.000011291 0.000020077 0.000014488 5 1 -0.000010841 0.000035676 0.000012052 6 6 -0.000097066 0.000073699 -0.000015300 7 1 0.000001415 -0.000003873 -0.000008483 8 1 0.000024594 0.000034386 0.000017311 9 6 0.000097066 -0.000073699 -0.000015300 10 1 -0.000024594 -0.000034386 0.000017311 11 1 -0.000001415 0.000003873 -0.000008483 12 6 -0.000070298 0.000066570 0.000026711 13 1 0.000013022 -0.000008901 -0.000004966 14 6 -0.000015639 0.000047344 -0.000041813 15 1 0.000011291 -0.000020077 0.000014488 16 1 0.000010841 -0.000035676 0.000012052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097066 RMS 0.000037713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049318 RMS 0.000019474 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.86D-06 DEPred=-2.14D-06 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.4270D+00 4.1635D-02 Trust test= 8.66D-01 RLast= 1.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00294 0.00508 0.00570 0.01674 0.01911 Eigenvalues --- 0.03202 0.03202 0.03337 0.04106 0.04324 Eigenvalues --- 0.04821 0.05388 0.05412 0.08782 0.09199 Eigenvalues --- 0.12749 0.12974 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16124 0.21003 0.21963 Eigenvalues --- 0.22000 0.22465 0.28030 0.30872 0.31534 Eigenvalues --- 0.35086 0.35135 0.35220 0.35250 0.36341 Eigenvalues --- 0.36376 0.36783 0.36809 0.36986 0.37049 Eigenvalues --- 0.62984 0.63233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.75696956D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87584 0.11324 0.01096 -0.00004 Iteration 1 RMS(Cart)= 0.00125941 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.61D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03487 0.00001 0.00001 0.00002 0.00002 2.03490 R2 2.48620 0.00001 0.00001 0.00001 0.00001 2.48622 R3 2.85042 -0.00005 0.00007 -0.00026 -0.00019 2.85023 R4 2.03069 -0.00001 -0.00001 -0.00001 -0.00002 2.03068 R5 2.02819 0.00001 0.00001 0.00002 0.00002 2.02821 R6 2.05021 0.00000 0.00003 -0.00005 -0.00002 2.05019 R7 2.05401 0.00002 -0.00001 0.00007 0.00006 2.05407 R8 2.93057 0.00005 -0.00006 0.00027 0.00021 2.93078 R9 2.05401 0.00002 -0.00001 0.00007 0.00006 2.05407 R10 2.05021 0.00000 0.00003 -0.00005 -0.00002 2.05019 R11 2.85042 -0.00005 0.00007 -0.00026 -0.00019 2.85023 R12 2.03487 0.00001 0.00001 0.00002 0.00002 2.03490 R13 2.48620 0.00001 0.00001 0.00001 0.00001 2.48622 R14 2.03069 -0.00001 -0.00001 -0.00001 -0.00002 2.03068 R15 2.02819 0.00001 0.00001 0.00002 0.00002 2.02821 A1 2.08940 -0.00002 -0.00005 0.00000 -0.00005 2.08935 A2 2.01260 0.00000 0.00004 -0.00006 -0.00002 2.01258 A3 2.18118 0.00002 0.00001 0.00006 0.00007 2.18125 A4 2.12687 0.00000 -0.00002 0.00004 0.00002 2.12689 A5 2.12651 0.00000 0.00002 -0.00004 -0.00002 2.12650 A6 2.02979 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91976 0.00000 0.00000 -0.00026 -0.00027 1.91949 A8 1.90733 0.00001 -0.00007 0.00033 0.00026 1.90759 A9 1.95560 -0.00002 -0.00007 0.00006 -0.00002 1.95558 A10 1.87570 -0.00001 -0.00011 0.00009 -0.00003 1.87567 A11 1.91216 0.00000 0.00005 -0.00026 -0.00022 1.91194 A12 1.89135 0.00003 0.00022 0.00006 0.00028 1.89163 A13 1.89135 0.00003 0.00022 0.00006 0.00028 1.89163 A14 1.91216 0.00000 0.00005 -0.00026 -0.00022 1.91194 A15 1.95560 -0.00002 -0.00007 0.00006 -0.00002 1.95558 A16 1.87570 -0.00001 -0.00011 0.00009 -0.00003 1.87567 A17 1.90733 0.00001 -0.00007 0.00033 0.00026 1.90759 A18 1.91976 0.00000 0.00000 -0.00026 -0.00027 1.91949 A19 2.01260 0.00000 0.00004 -0.00006 -0.00002 2.01258 A20 2.18118 0.00002 0.00001 0.00006 0.00007 2.18125 A21 2.08940 -0.00002 -0.00005 0.00000 -0.00005 2.08935 A22 2.12687 0.00000 -0.00002 0.00004 0.00002 2.12689 A23 2.12651 0.00000 0.00002 -0.00004 -0.00002 2.12650 A24 2.02979 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -3.13609 -0.00003 -0.00040 -0.00023 -0.00063 -3.13672 D2 0.00151 0.00002 0.00002 0.00046 0.00048 0.00198 D3 0.00566 -0.00001 -0.00020 0.00011 -0.00009 0.00557 D4 -3.13993 0.00004 0.00022 0.00080 0.00102 -3.13891 D5 3.11347 0.00000 0.00053 -0.00148 -0.00096 3.11251 D6 -1.11446 -0.00001 0.00034 -0.00134 -0.00099 -1.11545 D7 0.98206 0.00002 0.00052 -0.00100 -0.00048 0.98158 D8 -0.02828 -0.00002 0.00033 -0.00181 -0.00148 -0.02975 D9 2.02698 -0.00003 0.00015 -0.00166 -0.00151 2.02547 D10 -2.15969 0.00001 0.00032 -0.00133 -0.00100 -2.16069 D11 -3.05471 -0.00001 -0.00029 -0.00076 -0.00105 -3.05576 D12 -1.01308 -0.00001 -0.00028 -0.00077 -0.00104 -1.01412 D13 1.12267 -0.00003 -0.00030 -0.00125 -0.00155 1.12112 D14 1.09273 0.00001 -0.00027 -0.00028 -0.00055 1.09218 D15 3.13436 0.00001 -0.00026 -0.00028 -0.00054 3.13382 D16 -1.01308 -0.00001 -0.00028 -0.00077 -0.00104 -1.01412 D17 -0.94890 0.00001 -0.00028 -0.00027 -0.00055 -0.94946 D18 1.09273 0.00001 -0.00027 -0.00028 -0.00055 1.09218 D19 -3.05471 -0.00001 -0.00029 -0.00076 -0.00105 -3.05576 D20 0.98206 0.00002 0.00052 -0.00100 -0.00048 0.98158 D21 -2.15969 0.00001 0.00032 -0.00133 -0.00100 -2.16069 D22 -1.11446 -0.00001 0.00034 -0.00134 -0.00099 -1.11545 D23 2.02698 -0.00003 0.00015 -0.00166 -0.00151 2.02547 D24 3.11347 0.00000 0.00053 -0.00148 -0.00096 3.11251 D25 -0.02828 -0.00002 0.00033 -0.00181 -0.00148 -0.02975 D26 0.00566 -0.00001 -0.00020 0.00011 -0.00009 0.00557 D27 -3.13993 0.00004 0.00022 0.00080 0.00102 -3.13891 D28 -3.13609 -0.00003 -0.00040 -0.00023 -0.00063 -3.13672 D29 0.00151 0.00002 0.00002 0.00046 0.00048 0.00198 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003696 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-2.019289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438326 1.469756 -0.107463 2 1 0 -1.505315 1.367566 -0.210598 3 6 0 0.236522 2.180511 -0.985155 4 1 0 1.302141 2.301683 -0.917982 5 1 0 -0.246620 2.669330 -1.809515 6 6 0 0.166260 0.757417 1.076573 7 1 0 1.242693 0.892748 1.080544 8 1 0 -0.220780 1.193317 1.994011 9 6 0 -0.166260 -0.757417 1.076573 10 1 0 0.220780 -1.193317 1.994011 11 1 0 -1.242693 -0.892748 1.080544 12 6 0 0.438326 -1.469756 -0.107463 13 1 0 1.505315 -1.367566 -0.210598 14 6 0 -0.236522 -2.180511 -0.985155 15 1 0 -1.302141 -2.301683 -0.917982 16 1 0 0.246620 -2.669330 -1.809515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076822 0.000000 3 C 1.315650 2.072393 0.000000 4 H 2.092431 3.042166 1.074588 0.000000 5 H 2.091103 2.415665 1.073284 1.824461 0.000000 6 C 1.508275 2.196190 2.506164 2.766448 3.486458 7 H 2.137785 3.073117 2.633976 2.445964 3.704962 8 H 2.130713 2.557477 3.171610 3.468064 4.079962 9 C 2.536978 2.822309 3.611700 3.936056 4.480910 10 H 3.455802 3.794446 4.500933 4.675903 5.441077 11 H 2.764017 2.616302 3.987494 4.546941 4.693933 12 C 3.067450 3.440752 3.759723 3.953083 4.527490 13 H 3.440752 4.067534 3.846898 3.742333 4.682130 14 C 3.759723 3.846898 4.386603 4.739415 4.919414 15 H 3.953083 3.742333 4.739415 5.288975 5.159450 16 H 4.527490 4.682130 4.919414 5.159450 5.361397 6 7 8 9 10 6 C 0.000000 7 H 1.084914 0.000000 8 H 1.086969 1.751147 0.000000 9 C 1.550900 2.169840 2.156392 0.000000 10 H 2.156392 2.496076 2.427138 1.086969 0.000000 11 H 2.169840 3.060251 2.496076 1.084914 1.751147 12 C 2.536978 2.764017 3.455802 1.508275 2.130713 13 H 2.822309 2.616302 3.794446 2.196190 2.557477 14 C 3.611700 3.987494 4.500933 2.506164 3.171610 15 H 3.936056 4.546941 4.675903 2.766448 3.468064 16 H 4.480910 4.693933 5.441077 3.486458 4.079962 11 12 13 14 15 11 H 0.000000 12 C 2.137785 0.000000 13 H 3.073117 1.076822 0.000000 14 C 2.633976 1.315650 2.072393 0.000000 15 H 2.445964 2.092431 3.042166 1.074588 0.000000 16 H 3.704962 2.091103 2.415665 1.073284 1.824461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256875 1.512061 -0.109210 2 1 0 -1.328381 1.540004 -0.212345 3 6 0 0.499177 2.135742 -0.986903 4 1 0 1.571626 2.126807 -0.919729 5 1 0 0.078873 2.679538 -1.811263 6 6 0 0.256875 0.731668 1.074826 7 1 0 1.341775 0.735476 1.078797 8 1 0 -0.074454 1.211283 1.992263 9 6 0 -0.256875 -0.731668 1.074826 10 1 0 0.074454 -1.211283 1.992263 11 1 0 -1.341775 -0.735476 1.078797 12 6 0 0.256875 -1.512061 -0.109210 13 1 0 1.328381 -1.540004 -0.212345 14 6 0 -0.499177 -2.135742 -0.986903 15 1 0 -1.571626 -2.126807 -0.919729 16 1 0 -0.078873 -2.679538 -1.811263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7395183 2.1882932 1.7846720 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7454968096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 2 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666942 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012497 -0.000012726 0.000014041 2 1 -0.000004597 0.000002873 -0.000016581 3 6 -0.000004328 0.000014670 0.000005001 4 1 0.000000495 -0.000001974 0.000000019 5 1 -0.000000611 -0.000004674 -0.000003177 6 6 0.000004726 -0.000025742 0.000000174 7 1 0.000020487 0.000002505 0.000015426 8 1 0.000010557 0.000010207 -0.000014903 9 6 -0.000004726 0.000025742 0.000000174 10 1 -0.000010557 -0.000010207 -0.000014903 11 1 -0.000020487 -0.000002505 0.000015426 12 6 0.000012497 0.000012726 0.000014041 13 1 0.000004597 -0.000002873 -0.000016581 14 6 0.000004328 -0.000014670 0.000005001 15 1 -0.000000495 0.000001974 0.000000019 16 1 0.000000611 0.000004674 -0.000003177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025742 RMS 0.000010996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020696 RMS 0.000008639 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.11D-07 DEPred=-2.02D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.21D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00257 0.00397 0.00570 0.01674 0.01916 Eigenvalues --- 0.03202 0.03202 0.03401 0.04106 0.04820 Eigenvalues --- 0.05318 0.05411 0.05443 0.08803 0.09199 Eigenvalues --- 0.12749 0.13126 0.15784 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16238 0.21135 0.21963 Eigenvalues --- 0.22000 0.22197 0.29163 0.30872 0.31677 Eigenvalues --- 0.35044 0.35086 0.35220 0.36310 0.36341 Eigenvalues --- 0.36394 0.36783 0.36868 0.36986 0.37143 Eigenvalues --- 0.62984 0.63232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.42925005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04857 -0.04553 -0.00004 -0.00144 -0.00156 Iteration 1 RMS(Cart)= 0.00101789 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00001 0.00000 0.00002 0.00002 2.03492 R2 2.48622 0.00000 0.00000 0.00000 0.00000 2.48622 R3 2.85023 0.00001 0.00000 -0.00003 -0.00003 2.85019 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00001 2.02822 R6 2.05019 0.00002 -0.00001 0.00006 0.00005 2.05024 R7 2.05407 -0.00001 0.00000 -0.00002 -0.00002 2.05405 R8 2.93078 -0.00001 0.00005 -0.00001 0.00003 2.93081 R9 2.05407 -0.00001 0.00000 -0.00002 -0.00002 2.05405 R10 2.05019 0.00002 -0.00001 0.00006 0.00005 2.05024 R11 2.85023 0.00001 0.00000 -0.00003 -0.00003 2.85019 R12 2.03490 0.00001 0.00000 0.00002 0.00002 2.03492 R13 2.48622 0.00000 0.00000 0.00000 0.00000 2.48622 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00001 2.02822 A1 2.08935 -0.00001 0.00000 -0.00009 -0.00009 2.08926 A2 2.01258 0.00002 0.00000 0.00010 0.00010 2.01268 A3 2.18125 0.00000 0.00000 0.00000 0.00000 2.18125 A4 2.12689 0.00000 -0.00001 0.00001 0.00000 2.12689 A5 2.12650 0.00000 0.00001 -0.00002 -0.00001 2.12648 A6 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A7 1.91949 0.00001 0.00000 0.00009 0.00009 1.91958 A8 1.90759 0.00000 0.00001 -0.00004 -0.00003 1.90756 A9 1.95558 -0.00002 0.00000 -0.00007 -0.00007 1.95551 A10 1.87567 -0.00001 0.00001 -0.00009 -0.00008 1.87560 A11 1.91194 0.00001 -0.00002 0.00003 0.00001 1.91195 A12 1.89163 0.00001 0.00000 0.00008 0.00008 1.89171 A13 1.89163 0.00001 0.00000 0.00008 0.00008 1.89171 A14 1.91194 0.00001 -0.00002 0.00003 0.00001 1.91195 A15 1.95558 -0.00002 0.00000 -0.00007 -0.00007 1.95551 A16 1.87567 -0.00001 0.00001 -0.00009 -0.00008 1.87560 A17 1.90759 0.00000 0.00001 -0.00004 -0.00003 1.90756 A18 1.91949 0.00001 0.00000 0.00009 0.00009 1.91958 A19 2.01258 0.00002 0.00000 0.00010 0.00010 2.01268 A20 2.18125 0.00000 0.00000 0.00000 0.00000 2.18125 A21 2.08935 -0.00001 0.00000 -0.00009 -0.00009 2.08926 A22 2.12689 0.00000 -0.00001 0.00001 0.00000 2.12689 A23 2.12650 0.00000 0.00001 -0.00002 -0.00001 2.12648 A24 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 D1 -3.13672 0.00000 -0.00004 0.00006 0.00001 -3.13671 D2 0.00198 0.00000 0.00001 -0.00003 -0.00002 0.00196 D3 0.00557 0.00000 -0.00004 0.00007 0.00004 0.00561 D4 -3.13891 -0.00001 0.00002 -0.00002 0.00000 -3.13891 D5 3.11251 0.00000 -0.00007 -0.00104 -0.00111 3.11140 D6 -1.11545 -0.00001 -0.00005 -0.00112 -0.00117 -1.11662 D7 0.98158 0.00000 -0.00004 -0.00109 -0.00113 0.98044 D8 -0.02975 0.00000 -0.00008 -0.00105 -0.00113 -0.03088 D9 2.02547 -0.00001 -0.00006 -0.00113 -0.00119 2.02428 D10 -2.16069 0.00000 -0.00005 -0.00111 -0.00116 -2.16184 D11 -3.05576 0.00000 -0.00022 -0.00036 -0.00058 -3.05634 D12 -1.01412 0.00000 -0.00022 -0.00040 -0.00062 -1.01474 D13 1.12112 0.00001 -0.00023 -0.00032 -0.00055 1.12057 D14 1.09218 -0.00001 -0.00020 -0.00044 -0.00064 1.09154 D15 3.13382 -0.00001 -0.00020 -0.00049 -0.00069 3.13314 D16 -1.01412 0.00000 -0.00022 -0.00040 -0.00062 -1.01474 D17 -0.94946 -0.00001 -0.00020 -0.00040 -0.00060 -0.95006 D18 1.09218 -0.00001 -0.00020 -0.00044 -0.00064 1.09154 D19 -3.05576 0.00000 -0.00022 -0.00036 -0.00058 -3.05634 D20 0.98158 0.00000 -0.00004 -0.00109 -0.00113 0.98044 D21 -2.16069 0.00000 -0.00005 -0.00111 -0.00116 -2.16184 D22 -1.11545 -0.00001 -0.00005 -0.00112 -0.00117 -1.11662 D23 2.02547 -0.00001 -0.00006 -0.00113 -0.00119 2.02428 D24 3.11251 0.00000 -0.00007 -0.00104 -0.00111 3.11140 D25 -0.02975 0.00000 -0.00008 -0.00105 -0.00113 -0.03088 D26 0.00557 0.00000 -0.00004 0.00007 0.00004 0.00561 D27 -3.13891 -0.00001 0.00002 -0.00002 0.00000 -3.13891 D28 -3.13672 0.00000 -0.00004 0.00006 0.00001 -3.13671 D29 0.00198 0.00000 0.00001 -0.00003 -0.00002 0.00196 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003221 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-4.270537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438004 1.469607 -0.107827 2 1 0 -1.504827 1.366548 -0.211926 3 6 0 0.236898 2.181287 -0.984731 4 1 0 1.302354 2.303387 -0.916678 5 1 0 -0.246042 2.669949 -1.809306 6 6 0 0.166281 0.757421 1.076433 7 1 0 1.242740 0.892739 1.080754 8 1 0 -0.220984 1.193462 1.993695 9 6 0 -0.166281 -0.757421 1.076433 10 1 0 0.220984 -1.193462 1.993695 11 1 0 -1.242740 -0.892739 1.080754 12 6 0 0.438004 -1.469607 -0.107827 13 1 0 1.504827 -1.366548 -0.211926 14 6 0 -0.236898 -2.181287 -0.984731 15 1 0 -1.302354 -2.303387 -0.916678 16 1 0 0.246042 -2.669949 -1.809306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076832 0.000000 3 C 1.315652 2.072349 0.000000 4 H 2.092433 3.042138 1.074587 0.000000 5 H 2.091101 2.415578 1.073287 1.824468 0.000000 6 C 1.508258 2.196248 2.506148 2.766435 3.486440 7 H 2.137850 3.073213 2.634066 2.446061 3.705050 8 H 2.130669 2.557924 3.171194 3.467386 4.079640 9 C 2.536919 2.821846 3.612056 3.936740 4.481151 10 H 3.455807 3.794317 4.501134 4.676280 5.441221 11 H 2.764237 2.616122 3.988132 4.547798 4.694529 12 C 3.066981 3.439361 3.760111 3.954343 4.527568 13 H 3.439361 4.065443 3.846038 3.742472 4.680862 14 C 3.760111 3.846038 4.388227 4.741965 4.920823 15 H 3.954343 3.742472 4.741965 5.292152 5.162040 16 H 4.527568 4.680862 4.920823 5.162040 5.362523 6 7 8 9 10 6 C 0.000000 7 H 1.084940 0.000000 8 H 1.086958 1.751110 0.000000 9 C 1.550916 2.169882 2.156457 0.000000 10 H 2.156457 2.495934 2.427498 1.086958 0.000000 11 H 2.169882 3.060318 2.495934 1.084940 1.751110 12 C 2.536919 2.764237 3.455807 1.508258 2.130669 13 H 2.821846 2.616122 3.794317 2.196248 2.557924 14 C 3.612056 3.988132 4.501134 2.506148 3.171194 15 H 3.936740 4.547798 4.676280 2.766435 3.467386 16 H 4.481151 4.694529 5.441221 3.486440 4.079640 11 12 13 14 15 11 H 0.000000 12 C 2.137850 0.000000 13 H 3.073213 1.076832 0.000000 14 C 2.634066 1.315652 2.072349 0.000000 15 H 2.446061 2.092433 3.042138 1.074587 0.000000 16 H 3.705050 2.091101 2.415578 1.073287 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256791 1.511837 -0.109557 2 1 0 -1.328242 1.538743 -0.213656 3 6 0 0.499337 2.136539 -0.986461 4 1 0 1.571738 2.128699 -0.918408 5 1 0 0.079136 2.680094 -1.811036 6 6 0 0.256791 0.731706 1.074703 7 1 0 1.341715 0.735655 1.079024 8 1 0 -0.074813 1.211441 1.991965 9 6 0 -0.256791 -0.731706 1.074703 10 1 0 0.074813 -1.211441 1.991965 11 1 0 -1.341715 -0.735655 1.079024 12 6 0 0.256791 -1.511837 -0.109557 13 1 0 1.328242 -1.538743 -0.213656 14 6 0 -0.499337 -2.136539 -0.986461 15 1 0 -1.571738 -2.128699 -0.918408 16 1 0 -0.079136 -2.680094 -1.811036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7419792 2.1874964 1.7843111 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7420411967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 2 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000033 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667001 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014643 0.000003720 -0.000009775 2 1 0.000003633 -0.000002294 -0.000002504 3 6 -0.000001535 0.000011708 0.000000536 4 1 0.000001997 -0.000001773 -0.000001535 5 1 0.000001212 -0.000002863 0.000000086 6 6 0.000006771 -0.000044379 0.000013594 7 1 0.000002112 0.000002135 0.000002871 8 1 0.000002141 0.000003463 -0.000003273 9 6 -0.000006771 0.000044379 0.000013594 10 1 -0.000002141 -0.000003463 -0.000003273 11 1 -0.000002112 -0.000002135 0.000002871 12 6 0.000014643 -0.000003720 -0.000009775 13 1 -0.000003633 0.000002294 -0.000002504 14 6 0.000001535 -0.000011708 0.000000536 15 1 -0.000001997 0.000001773 -0.000001535 16 1 -0.000001212 0.000002863 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044379 RMS 0.000010708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029217 RMS 0.000005184 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.90D-08 DEPred=-4.27D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.39D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00166 0.00351 0.00570 0.01674 0.01914 Eigenvalues --- 0.03202 0.03202 0.03403 0.04106 0.04823 Eigenvalues --- 0.05311 0.05390 0.05411 0.08662 0.09199 Eigenvalues --- 0.12749 0.13201 0.15766 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16580 0.21352 0.21963 Eigenvalues --- 0.22000 0.22451 0.30055 0.30872 0.33225 Eigenvalues --- 0.35086 0.35220 0.35341 0.36175 0.36341 Eigenvalues --- 0.36783 0.36810 0.36986 0.37029 0.37394 Eigenvalues --- 0.62984 0.63315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.38828917D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.62420 -0.60580 -0.00554 -0.01143 -0.00144 Iteration 1 RMS(Cart)= 0.00099639 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.81D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 0.00000 0.00001 -0.00002 -0.00001 2.03491 R2 2.48622 0.00001 0.00000 0.00001 0.00002 2.48624 R3 2.85019 0.00002 -0.00003 0.00007 0.00004 2.85024 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02822 R6 2.05024 0.00000 0.00003 -0.00001 0.00001 2.05025 R7 2.05405 0.00000 -0.00001 0.00001 0.00000 2.05405 R8 2.93081 -0.00003 0.00003 -0.00015 -0.00012 2.93069 R9 2.05405 0.00000 -0.00001 0.00001 0.00000 2.05405 R10 2.05024 0.00000 0.00003 -0.00001 0.00001 2.05025 R11 2.85019 0.00002 -0.00003 0.00007 0.00004 2.85024 R12 2.03492 0.00000 0.00001 -0.00002 -0.00001 2.03491 R13 2.48622 0.00001 0.00000 0.00001 0.00002 2.48624 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02822 A1 2.08926 0.00000 -0.00005 0.00002 -0.00003 2.08923 A2 2.01268 0.00000 0.00006 -0.00004 0.00002 2.01269 A3 2.18125 0.00000 0.00000 0.00002 0.00002 2.18126 A4 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A5 2.12648 0.00000 -0.00001 0.00000 -0.00001 2.12647 A6 2.02981 0.00000 0.00001 -0.00001 0.00000 2.02981 A7 1.91958 0.00000 0.00005 -0.00005 0.00000 1.91958 A8 1.90756 0.00000 -0.00001 -0.00001 -0.00001 1.90755 A9 1.95551 0.00000 -0.00004 0.00003 -0.00001 1.95550 A10 1.87560 0.00000 -0.00004 -0.00001 -0.00005 1.87555 A11 1.91195 0.00000 0.00000 0.00003 0.00003 1.91198 A12 1.89171 0.00000 0.00003 0.00001 0.00004 1.89174 A13 1.89171 0.00000 0.00003 0.00001 0.00004 1.89174 A14 1.91195 0.00000 0.00000 0.00003 0.00003 1.91198 A15 1.95551 0.00000 -0.00004 0.00003 -0.00001 1.95550 A16 1.87560 0.00000 -0.00004 -0.00001 -0.00005 1.87555 A17 1.90756 0.00000 -0.00001 -0.00001 -0.00001 1.90755 A18 1.91958 0.00000 0.00005 -0.00005 0.00000 1.91958 A19 2.01268 0.00000 0.00006 -0.00004 0.00002 2.01269 A20 2.18125 0.00000 0.00000 0.00002 0.00002 2.18126 A21 2.08926 0.00000 -0.00005 0.00002 -0.00003 2.08923 A22 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A23 2.12648 0.00000 -0.00001 0.00000 -0.00001 2.12647 A24 2.02981 0.00000 0.00001 -0.00001 0.00000 2.02981 D1 -3.13671 0.00000 0.00003 0.00002 0.00005 -3.13666 D2 0.00196 0.00000 -0.00001 -0.00001 -0.00002 0.00195 D3 0.00561 0.00000 0.00004 0.00008 0.00012 0.00572 D4 -3.13891 0.00000 0.00000 0.00005 0.00005 -3.13886 D5 3.11140 0.00000 -0.00076 -0.00026 -0.00103 3.11038 D6 -1.11662 0.00000 -0.00078 -0.00031 -0.00109 -1.11771 D7 0.98044 0.00000 -0.00077 -0.00028 -0.00106 0.97939 D8 -0.03088 0.00000 -0.00077 -0.00032 -0.00109 -0.03197 D9 2.02428 0.00000 -0.00079 -0.00036 -0.00115 2.02313 D10 -2.16184 0.00000 -0.00078 -0.00034 -0.00112 -2.16296 D11 -3.05634 0.00000 -0.00035 -0.00022 -0.00056 -3.05690 D12 -1.01474 0.00000 -0.00037 -0.00021 -0.00059 -1.01532 D13 1.12057 0.00000 -0.00034 -0.00023 -0.00057 1.12000 D14 1.09154 0.00000 -0.00038 -0.00020 -0.00058 1.09096 D15 3.13314 0.00000 -0.00041 -0.00019 -0.00060 3.13254 D16 -1.01474 0.00000 -0.00037 -0.00021 -0.00059 -1.01532 D17 -0.95006 0.00000 -0.00036 -0.00020 -0.00056 -0.95062 D18 1.09154 0.00000 -0.00038 -0.00020 -0.00058 1.09096 D19 -3.05634 0.00000 -0.00035 -0.00022 -0.00056 -3.05690 D20 0.98044 0.00000 -0.00077 -0.00028 -0.00106 0.97939 D21 -2.16184 0.00000 -0.00078 -0.00034 -0.00112 -2.16296 D22 -1.11662 0.00000 -0.00078 -0.00031 -0.00109 -1.11771 D23 2.02428 0.00000 -0.00079 -0.00036 -0.00115 2.02313 D24 3.11140 0.00000 -0.00076 -0.00026 -0.00103 3.11038 D25 -0.03088 0.00000 -0.00077 -0.00032 -0.00109 -0.03197 D26 0.00561 0.00000 0.00004 0.00008 0.00012 0.00572 D27 -3.13891 0.00000 0.00000 0.00005 0.00005 -3.13886 D28 -3.13671 0.00000 0.00003 0.00002 0.00005 -3.13666 D29 0.00196 0.00000 -0.00001 -0.00001 -0.00002 0.00195 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003167 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-1.869756D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437696 1.469503 -0.108205 2 1 0 -1.504347 1.365602 -0.213180 3 6 0 0.237267 2.182119 -0.984314 4 1 0 1.302576 2.305063 -0.915445 5 1 0 -0.245474 2.670689 -1.809058 6 6 0 0.166275 0.757391 1.076290 7 1 0 1.242736 0.892740 1.080919 8 1 0 -0.221225 1.193526 1.993408 9 6 0 -0.166275 -0.757391 1.076290 10 1 0 0.221225 -1.193526 1.993408 11 1 0 -1.242736 -0.892740 1.080919 12 6 0 0.437696 -1.469503 -0.108205 13 1 0 1.504347 -1.365602 -0.213180 14 6 0 -0.237267 -2.182119 -0.984314 15 1 0 -1.302576 -2.305063 -0.915445 16 1 0 0.245474 -2.670689 -1.809058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076829 0.000000 3 C 1.315661 2.072334 0.000000 4 H 2.092449 3.042134 1.074589 0.000000 5 H 2.091100 2.415541 1.073285 1.824468 0.000000 6 C 1.508281 2.196277 2.506188 2.766492 3.486471 7 H 2.137878 3.073233 2.634133 2.446162 3.705110 8 H 2.130680 2.558328 3.170861 3.466830 4.079380 9 C 2.536879 2.821395 3.612430 3.937405 4.481432 10 H 3.455818 3.794176 4.501340 4.676630 5.441389 11 H 2.764471 2.615959 3.988778 4.548629 4.695160 12 C 3.066606 3.438077 3.760596 3.955630 4.527783 13 H 3.438077 4.063462 3.845318 3.742683 4.679781 14 C 3.760596 3.845318 4.389961 4.744540 4.922399 15 H 3.955630 3.742683 4.744540 5.295289 5.164699 16 H 4.527783 4.679781 4.922399 5.164699 5.363893 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751083 0.000000 9 C 1.550855 2.169854 2.156432 0.000000 10 H 2.156432 2.495721 2.427710 1.086957 0.000000 11 H 2.169854 3.060312 2.495721 1.084947 1.751083 12 C 2.536879 2.764471 3.455818 1.508281 2.130680 13 H 2.821395 2.615959 3.794176 2.196277 2.558328 14 C 3.612430 3.988778 4.501340 2.506188 3.170861 15 H 3.937405 4.548629 4.676630 2.766492 3.466830 16 H 4.481432 4.695160 5.441389 3.486471 4.079380 11 12 13 14 15 11 H 0.000000 12 C 2.137878 0.000000 13 H 3.073233 1.076829 0.000000 14 C 2.634133 1.315661 2.072334 0.000000 15 H 2.446162 2.092449 3.042134 1.074589 0.000000 16 H 3.705110 2.091100 2.415541 1.073285 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256689 1.511664 -0.109912 2 1 0 -1.328076 1.537578 -0.214888 3 6 0 0.499533 2.137383 -0.986021 4 1 0 1.571891 2.130535 -0.917153 5 1 0 0.079450 2.680770 -1.810765 6 6 0 0.256689 0.731710 1.074582 7 1 0 1.341618 0.735826 1.079212 8 1 0 -0.075198 1.211524 1.991700 9 6 0 -0.256689 -0.731710 1.074582 10 1 0 0.075198 -1.211524 1.991700 11 1 0 -1.341618 -0.735826 1.079212 12 6 0 0.256689 -1.511664 -0.109912 13 1 0 1.328076 -1.537578 -0.214888 14 6 0 -0.499533 -2.137383 -0.986021 15 1 0 -1.571891 -2.130535 -0.917153 16 1 0 -0.079450 -2.680770 -1.810765 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444284 2.1866173 1.7838927 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7372330768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 2 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007486 0.000011205 -0.000011328 2 1 0.000001690 -0.000002425 0.000002188 3 6 -0.000000420 -0.000001850 0.000004469 4 1 0.000000761 -0.000000410 0.000000064 5 1 0.000000579 -0.000000656 0.000000185 6 6 0.000009203 -0.000021673 0.000007409 7 1 -0.000001919 0.000001971 -0.000001696 8 1 -0.000002166 0.000001869 -0.000001290 9 6 -0.000009203 0.000021673 0.000007409 10 1 0.000002166 -0.000001869 -0.000001290 11 1 0.000001919 -0.000001971 -0.000001696 12 6 0.000007486 -0.000011205 -0.000011328 13 1 -0.000001690 0.000002425 0.000002188 14 6 0.000000420 0.000001850 0.000004469 15 1 -0.000000761 0.000000410 0.000000064 16 1 -0.000000579 0.000000656 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021673 RMS 0.000006384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011638 RMS 0.000002701 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.06D-08 DEPred=-1.87D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.16D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00160 0.00349 0.00570 0.01674 0.01921 Eigenvalues --- 0.03202 0.03202 0.03403 0.04106 0.04849 Eigenvalues --- 0.05220 0.05384 0.05411 0.08418 0.09199 Eigenvalues --- 0.12749 0.13215 0.15802 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16963 0.21215 0.21963 Eigenvalues --- 0.22000 0.22793 0.29097 0.30872 0.31930 Eigenvalues --- 0.35086 0.35220 0.35227 0.36162 0.36341 Eigenvalues --- 0.36783 0.36827 0.36986 0.37075 0.37373 Eigenvalues --- 0.62984 0.63629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.01180089D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25044 -0.36678 0.08160 0.03049 0.00425 Iteration 1 RMS(Cart)= 0.00012793 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.84D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R3 2.85024 0.00001 0.00002 0.00001 0.00003 2.85027 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R8 2.93069 -0.00001 -0.00004 -0.00001 -0.00006 2.93064 R9 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R10 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R11 2.85024 0.00001 0.00002 0.00001 0.00003 2.85027 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.08923 0.00001 0.00000 0.00003 0.00003 2.08926 A2 2.01269 0.00000 -0.00001 0.00000 -0.00001 2.01268 A3 2.18126 0.00000 0.00000 -0.00002 -0.00002 2.18124 A4 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A5 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A8 1.90755 0.00000 -0.00001 -0.00003 -0.00004 1.90750 A9 1.95550 0.00000 0.00000 0.00000 0.00001 1.95551 A10 1.87555 0.00000 -0.00001 0.00001 0.00000 1.87555 A11 1.91198 0.00000 0.00002 0.00002 0.00003 1.91201 A12 1.89174 0.00000 0.00000 0.00002 0.00002 1.89176 A13 1.89174 0.00000 0.00000 0.00002 0.00002 1.89176 A14 1.91198 0.00000 0.00002 0.00002 0.00003 1.91201 A15 1.95550 0.00000 0.00000 0.00000 0.00001 1.95551 A16 1.87555 0.00000 -0.00001 0.00001 0.00000 1.87555 A17 1.90755 0.00000 -0.00001 -0.00003 -0.00004 1.90750 A18 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A19 2.01269 0.00000 -0.00001 0.00000 -0.00001 2.01268 A20 2.18126 0.00000 0.00000 -0.00002 -0.00002 2.18124 A21 2.08923 0.00001 0.00000 0.00003 0.00003 2.08926 A22 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A23 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -3.13666 0.00000 0.00002 0.00000 0.00001 -3.13664 D2 0.00195 0.00000 -0.00002 0.00003 0.00001 0.00196 D3 0.00572 0.00000 0.00002 -0.00002 0.00000 0.00572 D4 -3.13886 0.00000 -0.00001 0.00001 0.00000 -3.13887 D5 3.11038 0.00000 -0.00008 -0.00005 -0.00013 3.11025 D6 -1.11771 0.00000 -0.00009 -0.00007 -0.00016 -1.11787 D7 0.97939 0.00000 -0.00010 -0.00006 -0.00016 0.97922 D8 -0.03197 0.00000 -0.00008 -0.00003 -0.00011 -0.03208 D9 2.02313 0.00000 -0.00009 -0.00005 -0.00014 2.02298 D10 -2.16296 0.00000 -0.00010 -0.00004 -0.00015 -2.16311 D11 -3.05690 0.00000 -0.00005 0.00001 -0.00003 -3.05693 D12 -1.01532 0.00000 -0.00005 0.00005 0.00000 -1.01532 D13 1.12000 0.00000 -0.00003 0.00004 0.00000 1.12001 D14 1.09096 0.00000 -0.00006 0.00003 -0.00004 1.09092 D15 3.13254 0.00000 -0.00006 0.00006 0.00000 3.13253 D16 -1.01532 0.00000 -0.00005 0.00005 0.00000 -1.01532 D17 -0.95062 0.00000 -0.00006 -0.00001 -0.00007 -0.95069 D18 1.09096 0.00000 -0.00006 0.00003 -0.00004 1.09092 D19 -3.05690 0.00000 -0.00005 0.00001 -0.00003 -3.05693 D20 0.97939 0.00000 -0.00010 -0.00006 -0.00016 0.97922 D21 -2.16296 0.00000 -0.00010 -0.00004 -0.00015 -2.16311 D22 -1.11771 0.00000 -0.00009 -0.00007 -0.00016 -1.11787 D23 2.02313 0.00000 -0.00009 -0.00005 -0.00014 2.02298 D24 3.11038 0.00000 -0.00008 -0.00005 -0.00013 3.11025 D25 -0.03197 0.00000 -0.00008 -0.00003 -0.00011 -0.03208 D26 0.00572 0.00000 0.00002 -0.00002 0.00000 0.00572 D27 -3.13886 0.00000 -0.00001 0.00001 0.00000 -3.13887 D28 -3.13666 0.00000 0.00002 0.00000 0.00001 -3.13664 D29 0.00195 0.00000 -0.00002 0.00003 0.00001 0.00196 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.366750D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0733 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5509 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7039 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3188 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9772 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8626 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8379 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2994 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9839 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.0421 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.461 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5484 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.389 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.389 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.5484 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0421 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.461 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2943 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9839 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3188 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9772 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7039 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8626 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8379 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2994 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.7171 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.1115 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.3278 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.8435 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 178.2115 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -64.0401 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 56.1147 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -1.8317 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 115.9167 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -123.9285 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -175.1475 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -58.1737 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 64.1714 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.5073 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.4812 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1737 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -54.4665 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.5073 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1475 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.1147 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9285 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -64.0401 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 115.9167 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 178.2115 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -1.8317 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3278 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8435 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7171 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437696 1.469503 -0.108205 2 1 0 -1.504347 1.365602 -0.213180 3 6 0 0.237267 2.182119 -0.984314 4 1 0 1.302576 2.305063 -0.915445 5 1 0 -0.245474 2.670689 -1.809058 6 6 0 0.166275 0.757391 1.076290 7 1 0 1.242736 0.892740 1.080919 8 1 0 -0.221225 1.193526 1.993408 9 6 0 -0.166275 -0.757391 1.076290 10 1 0 0.221225 -1.193526 1.993408 11 1 0 -1.242736 -0.892740 1.080919 12 6 0 0.437696 -1.469503 -0.108205 13 1 0 1.504347 -1.365602 -0.213180 14 6 0 -0.237267 -2.182119 -0.984314 15 1 0 -1.302576 -2.305063 -0.915445 16 1 0 0.245474 -2.670689 -1.809058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076829 0.000000 3 C 1.315661 2.072334 0.000000 4 H 2.092449 3.042134 1.074589 0.000000 5 H 2.091100 2.415541 1.073285 1.824468 0.000000 6 C 1.508281 2.196277 2.506188 2.766492 3.486471 7 H 2.137878 3.073233 2.634133 2.446162 3.705110 8 H 2.130680 2.558328 3.170861 3.466830 4.079380 9 C 2.536879 2.821395 3.612430 3.937405 4.481432 10 H 3.455818 3.794176 4.501340 4.676630 5.441389 11 H 2.764471 2.615959 3.988778 4.548629 4.695160 12 C 3.066606 3.438077 3.760596 3.955630 4.527783 13 H 3.438077 4.063462 3.845318 3.742683 4.679781 14 C 3.760596 3.845318 4.389961 4.744540 4.922399 15 H 3.955630 3.742683 4.744540 5.295289 5.164699 16 H 4.527783 4.679781 4.922399 5.164699 5.363893 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751083 0.000000 9 C 1.550855 2.169854 2.156432 0.000000 10 H 2.156432 2.495721 2.427710 1.086957 0.000000 11 H 2.169854 3.060312 2.495721 1.084947 1.751083 12 C 2.536879 2.764471 3.455818 1.508281 2.130680 13 H 2.821395 2.615959 3.794176 2.196277 2.558328 14 C 3.612430 3.988778 4.501340 2.506188 3.170861 15 H 3.937405 4.548629 4.676630 2.766492 3.466830 16 H 4.481432 4.695160 5.441389 3.486471 4.079380 11 12 13 14 15 11 H 0.000000 12 C 2.137878 0.000000 13 H 3.073233 1.076829 0.000000 14 C 2.634133 1.315661 2.072334 0.000000 15 H 2.446162 2.092449 3.042134 1.074589 0.000000 16 H 3.705110 2.091100 2.415541 1.073285 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256689 1.511664 -0.109912 2 1 0 -1.328076 1.537578 -0.214888 3 6 0 0.499533 2.137383 -0.986021 4 1 0 1.571891 2.130535 -0.917153 5 1 0 0.079450 2.680770 -1.810765 6 6 0 0.256689 0.731710 1.074582 7 1 0 1.341618 0.735826 1.079212 8 1 0 -0.075198 1.211524 1.991700 9 6 0 -0.256689 -0.731710 1.074582 10 1 0 0.075198 -1.211524 1.991700 11 1 0 -1.341618 -0.735826 1.079212 12 6 0 0.256689 -1.511664 -0.109912 13 1 0 1.328076 -1.537578 -0.214888 14 6 0 -0.499533 -2.137383 -0.986021 15 1 0 -1.571891 -2.130535 -0.917153 16 1 0 -0.079450 -2.680770 -1.810765 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444284 2.1866173 1.7838927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52381 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44017 0.50064 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01701 1.02383 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12179 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62137 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72966 1.76961 1.97844 2.18685 2.25561 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266737 0.398152 0.549012 -0.055067 -0.051146 0.267075 2 H 0.398152 0.461027 -0.040207 0.002328 -0.002165 -0.041263 3 C 0.549012 -0.040207 5.187652 0.399977 0.396374 -0.078344 4 H -0.055067 0.002328 0.399977 0.472002 -0.021818 -0.001964 5 H -0.051146 -0.002165 0.396374 -0.021818 0.467187 0.002631 6 C 0.267075 -0.041263 -0.078344 -0.001964 0.002631 5.458630 7 H -0.050529 0.002267 0.001954 0.002358 0.000056 0.391219 8 H -0.048814 -0.000154 0.000533 0.000080 -0.000064 0.387701 9 C -0.090297 -0.000404 0.000847 0.000001 -0.000071 0.248430 10 H 0.003922 -0.000024 -0.000049 0.000000 0.000001 -0.045023 11 H -0.001258 0.001945 0.000080 0.000004 0.000001 -0.041199 12 C 0.001763 0.000186 0.000696 0.000027 0.000006 -0.090297 13 H 0.000186 0.000019 0.000060 0.000028 0.000001 -0.000404 14 C 0.000696 0.000060 -0.000064 0.000000 0.000004 0.000847 15 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 16 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050529 -0.048814 -0.090297 0.003922 -0.001258 0.001763 2 H 0.002267 -0.000154 -0.000404 -0.000024 0.001945 0.000186 3 C 0.001954 0.000533 0.000847 -0.000049 0.000080 0.000696 4 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 5 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 6 C 0.391219 0.387701 0.248430 -0.045023 -0.041199 -0.090297 7 H 0.501012 -0.023224 -0.041199 -0.001294 0.002908 -0.001258 8 H -0.023224 0.503810 -0.045023 -0.001408 -0.001294 0.003922 9 C -0.041199 -0.045023 5.458630 0.387701 0.391219 0.267075 10 H -0.001294 -0.001408 0.387701 0.503810 -0.023224 -0.048814 11 H 0.002908 -0.001294 0.391219 -0.023224 0.501012 -0.050529 12 C -0.001258 0.003922 0.267075 -0.048814 -0.050529 5.266737 13 H 0.001945 -0.000024 -0.041263 -0.000154 0.002267 0.398152 14 C 0.000080 -0.000049 -0.078344 0.000533 0.001954 0.549012 15 H 0.000004 0.000000 -0.001964 0.000080 0.002358 -0.055067 16 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051146 13 14 15 16 1 C 0.000186 0.000696 0.000027 0.000006 2 H 0.000019 0.000060 0.000028 0.000001 3 C 0.000060 -0.000064 0.000000 0.000004 4 H 0.000028 0.000000 0.000000 0.000000 5 H 0.000001 0.000004 0.000000 0.000000 6 C -0.000404 0.000847 0.000001 -0.000071 7 H 0.001945 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041263 -0.078344 -0.001964 0.002631 10 H -0.000154 0.000533 0.000080 -0.000064 11 H 0.002267 0.001954 0.002358 0.000056 12 C 0.398152 0.549012 -0.055067 -0.051146 13 H 0.461027 -0.040207 0.002328 -0.002165 14 C -0.040207 5.187652 0.399977 0.396374 15 H 0.002328 0.399977 0.472002 -0.021818 16 H -0.002165 0.396374 -0.021818 0.467187 Mulliken charges: 1 1 C -0.190464 2 H 0.218205 3 C -0.418525 4 H 0.202044 5 H 0.209004 6 C -0.457969 7 H 0.213697 8 H 0.224008 9 C -0.457969 10 H 0.224008 11 H 0.213697 12 C -0.190464 13 H 0.218205 14 C -0.418525 15 H 0.202044 16 H 0.209004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027741 3 C -0.007477 6 C -0.020264 9 C -0.020264 12 C 0.027741 14 C -0.007477 Electronic spatial extent (au): = 735.8231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3020 YY= -41.8005 ZZ= -38.3904 XY= -0.1598 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5289 YY= -2.9695 ZZ= 0.4405 XY= -0.1598 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2393 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9287 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1564 XYZ= -0.7352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9634 YYYY= -702.8364 ZZZZ= -250.3059 XXXY= -34.7244 XXXZ= 0.0000 YYYX= -40.9907 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1792 XXZZ= -62.3076 YYZZ= -134.0294 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5248 N-N= 2.187372330768D+02 E-N=-9.757254849109D+02 KE= 2.312792670746D+02 Symmetry A KE= 1.166987869725D+02 Symmetry B KE= 1.145804801021D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AM2912|28-Jan-2015 |0||# opt rhf/3-21g geom=connectivity||Gauche 2 Opt||0,1|C,-0.43769557 02,1.4695034729,-0.1082048433|H,-1.504347361,1.3656024586,-0.213180387 1|C,0.2372670262,2.1821189041,-0.9843142897|H,1.3025760928,2.305063062 7,-0.9154453526|H,-0.2454737227,2.6706891308,-1.80905804|C,0.166275235 8,0.7573906365,1.0762896171|H,1.2427364858,0.8927396003,1.0809188424|H ,-0.2212251361,1.1935258706,1.9934076628|C,-0.1662752358,-0.7573906372 ,1.0762896166|H,0.2212251361,-1.1935258719,1.993407662|H,-1.2427364858 ,-0.892739601,1.0809188418|C,0.4376955702,-1.4695034728,-0.1082048442| H,1.504347361,-1.3656024585,-0.213180388|C,-0.2372670262,-2.1821189035 ,-0.9843142911|H,-1.3025760928,-2.3050630621,-0.9154453541|H,0.2454737 227,-2.6706891297,-1.8090580416||Version=EM64W-G09RevD.01|State=1-A|HF =-231.691667|RMSD=5.670e-009|RMSF=6.384e-006|Dipole=0.,0.,0.1496871|Qu adrupole=1.8488886,-2.1764263,0.3275377,0.3756562,0.,0.|PG=C02 [X(C6H1 0)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 28 12:30:15 2015.