Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1308. 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-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\gauchego2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; ------------- Molecule Name ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.66052 -0.99607 0.5731 H -0.87915 -1.12532 1.29547 H -2.47216 -1.69715 0.62088 C -1.63167 -0.0487 -0.33959 H -2.44037 0.01588 -1.04817 C -0.57418 1.02201 -0.51251 H -0.16234 0.95804 -1.51592 H -1.07598 1.98526 -0.45476 C 0.57423 1.02202 0.51251 H 0.1624 0.95813 1.51593 H 1.0761 1.98523 0.45471 C 1.63162 -0.04881 0.33968 H 2.44034 0.01573 1.04824 C 1.6605 -0.99604 -0.57316 H 0.87917 -1.12512 -1.29561 H 2.47213 -1.69712 -0.62101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.5148 estimate D2E/DX2 ! ! R6 R(6,7) 1.0865 estimate D2E/DX2 ! ! R7 R(6,8) 1.0877 estimate D2E/DX2 ! ! R8 R(6,9) 1.5393 estimate D2E/DX2 ! ! R9 R(9,10) 1.0865 estimate D2E/DX2 ! ! R10 R(9,11) 1.0877 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0771 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) 116.2541 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.5654 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1733 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8811 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1138 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9952 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.1725 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.3282 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.4114 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0247 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4008 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.9893 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4008 estimate D2E/DX2 ! ! A14 A(6,9,11) 107.9903 estimate D2E/DX2 ! ! A15 A(6,9,12) 116.4101 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.0246 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1711 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.33 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.9964 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1117 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8817 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.5643 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1733 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2552 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.8894 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.3269 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0959 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.6879 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.8286 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -122.6748 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.5981 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -58.3372 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.1595 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 177.2362 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -48.5375 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -163.503 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 75.7696 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -172.8473 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 72.1871 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -48.5403 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 72.1875 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -42.7781 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -163.5055 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 177.2367 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -1.5798 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -58.3388 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 122.8448 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 56.1581 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -122.6583 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -2.3349 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.6757 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 178.9 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0894 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 -1.660523 -0.996073 0.573101 2 1 0 -0.879150 -1.125323 1.295472 3 1 0 -2.472158 -1.697148 0.620881 4 6 0 -1.631671 -0.048699 -0.339594 5 1 0 -2.440371 0.015875 -1.048171 6 6 0 -0.574176 1.022012 -0.512508 7 1 0 -0.162344 0.958043 -1.515915 8 1 0 -1.075978 1.985259 -0.454756 9 6 0 0.574233 1.022016 0.512514 10 1 0 0.162398 0.958131 1.515925 11 1 0 1.076100 1.985226 0.454710 12 6 0 1.631617 -0.048805 0.339681 13 1 0 2.440337 0.015732 1.048237 14 6 0 1.660497 -0.996043 -0.573155 15 1 0 0.879173 -1.125122 -1.295605 16 1 0 2.472128 -1.697117 -0.621010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071946 0.000000 3 H 1.073564 1.822013 0.000000 4 C 1.315812 2.097343 2.084782 0.000000 5 H 2.064152 3.038488 2.391902 1.077148 0.000000 6 C 2.536013 2.823623 3.504388 1.514799 2.186763 7 H 3.229102 3.571851 4.117181 2.134522 2.509158 8 H 3.207261 3.574599 4.082455 2.111644 2.468235 9 C 3.011725 2.708581 4.084862 2.595868 3.540607 10 H 2.833879 2.339701 3.846101 2.770441 3.773174 11 H 4.048613 3.769005 5.116408 3.478476 4.301461 12 C 3.433655 2.894197 4.431374 3.333236 4.302488 13 H 4.250477 3.518824 5.220076 4.302496 5.311896 14 C 3.513272 3.155675 4.358452 3.433713 4.250498 15 H 3.155752 3.131354 3.902762 2.894301 3.518873 16 H 4.358459 3.902681 5.097868 4.431438 5.220101 6 7 8 9 10 6 C 0.000000 7 H 1.086519 0.000000 8 H 1.087651 1.736651 0.000000 9 C 1.539322 2.158973 2.141645 0.000000 10 H 2.158973 3.049182 2.544042 1.086519 0.000000 11 H 2.141659 2.544054 2.336358 1.087651 1.736650 12 C 2.595842 2.770429 3.478450 1.514790 2.134496 13 H 3.540595 3.773165 4.301453 2.186767 2.509154 14 C 3.011642 2.833725 4.048515 2.535983 3.229141 15 H 2.708440 2.339417 3.768834 2.823559 3.571892 16 H 4.084777 3.845929 5.116306 3.504364 4.117243 11 12 13 14 15 11 H 0.000000 12 C 2.111661 0.000000 13 H 2.468263 1.077147 0.000000 14 C 3.207178 1.315813 2.064159 0.000000 15 H 3.574444 2.097329 3.038483 1.071943 0.000000 16 H 4.082367 2.084783 2.391913 1.073564 1.822021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660523 -0.996073 -0.573101 2 1 0 0.879150 -1.125323 -1.295472 3 1 0 2.472158 -1.697148 -0.620881 4 6 0 1.631671 -0.048699 0.339594 5 1 0 2.440371 0.015875 1.048171 6 6 0 0.574176 1.022012 0.512508 7 1 0 0.162344 0.958043 1.515915 8 1 0 1.075978 1.985259 0.454756 9 6 0 -0.574233 1.022016 -0.512514 10 1 0 -0.162398 0.958131 -1.515925 11 1 0 -1.076100 1.985226 -0.454710 12 6 0 -1.631617 -0.048805 -0.339681 13 1 0 -2.440337 0.015732 -1.048237 14 6 0 -1.660497 -0.996043 0.573155 15 1 0 -0.879173 -1.125122 1.295605 16 1 0 -2.472128 -1.697117 0.621010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943240 2.5966212 2.1657663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7686972264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716166 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03981 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51477 1.63184 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99486 2.04428 2.26754 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202860 0.396638 0.397006 0.548280 -0.044979 -0.069813 2 H 0.396638 0.455052 -0.021469 -0.049624 0.002265 -0.002900 3 H 0.397006 -0.021469 0.468726 -0.052361 -0.002728 0.002537 4 C 0.548280 -0.049624 -0.052361 5.255884 0.403814 0.268258 5 H -0.044979 0.002265 -0.002728 0.403814 0.465896 -0.042424 6 C -0.069813 -0.002900 0.002537 0.268258 -0.042424 5.429628 7 H 0.000874 0.000042 -0.000053 -0.048610 -0.000360 0.382910 8 H 0.001057 0.000025 -0.000058 -0.050670 -0.000823 0.390267 9 C -0.003162 -0.001317 0.000014 -0.072130 0.002273 0.257389 10 H 0.002151 0.000036 -0.000044 -0.002277 0.000023 -0.042173 11 H -0.000034 0.000093 0.000000 0.003273 -0.000028 -0.041960 12 C -0.001533 0.001306 0.000007 0.003950 -0.000068 -0.072134 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 14 C -0.002601 0.001271 0.000034 -0.001533 0.000024 -0.003164 15 H 0.001270 0.000022 0.000010 0.001306 0.000027 -0.001318 16 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.000874 0.001057 -0.003162 0.002151 -0.000034 -0.001533 2 H 0.000042 0.000025 -0.001317 0.000036 0.000093 0.001306 3 H -0.000053 -0.000058 0.000014 -0.000044 0.000000 0.000007 4 C -0.048610 -0.050670 -0.072130 -0.002277 0.003273 0.003950 5 H -0.000360 -0.000823 0.002273 0.000023 -0.000028 -0.000068 6 C 0.382910 0.390267 0.257389 -0.042173 -0.041960 -0.072134 7 H 0.509663 -0.028477 -0.042172 0.003378 -0.001062 -0.002278 8 H -0.028477 0.506699 -0.041962 -0.001063 -0.003292 0.003273 9 C -0.042172 -0.041962 5.429630 0.382909 0.390268 0.268253 10 H 0.003378 -0.001063 0.382909 0.509666 -0.028476 -0.048613 11 H -0.001062 -0.003292 0.390268 -0.028476 0.506690 -0.050667 12 C -0.002278 0.003273 0.268253 -0.048613 -0.050667 5.255904 13 H 0.000023 -0.000028 -0.042422 -0.000361 -0.000822 0.403814 14 C 0.002151 -0.000034 -0.069820 0.000876 0.001055 0.548277 15 H 0.000036 0.000093 -0.002900 0.000042 0.000025 -0.049627 16 H -0.000044 0.000000 0.002538 -0.000053 -0.000058 -0.052360 13 14 15 16 1 C 0.000024 -0.002601 0.001270 0.000034 2 H 0.000027 0.001271 0.000022 0.000010 3 H 0.000000 0.000034 0.000010 0.000000 4 C -0.000068 -0.001533 0.001306 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002273 -0.003164 -0.001318 0.000014 7 H 0.000023 0.002151 0.000036 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042422 -0.069820 -0.002900 0.002538 10 H -0.000361 0.000876 0.000042 -0.000053 11 H -0.000822 0.001055 0.000025 -0.000058 12 C 0.403814 0.548277 -0.049627 -0.052360 13 H 0.465889 -0.044976 0.002265 -0.002728 14 C -0.044976 5.202863 0.396642 0.397006 15 H 0.002265 0.396642 0.455055 -0.021468 16 H -0.002728 0.397006 -0.021468 0.468722 Mulliken charges: 1 1 C -0.428072 2 H 0.218523 3 H 0.208378 4 C -0.207499 5 H 0.217088 6 C -0.457391 7 H 0.223978 8 H 0.224993 9 C -0.457389 10 H 0.223979 11 H 0.224995 12 C -0.207503 13 H 0.217090 14 C -0.428069 15 H 0.218520 16 H 0.208379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001171 4 C 0.009589 6 C -0.008420 9 C -0.008415 12 C 0.009586 14 C -0.001170 Electronic spatial extent (au): = 654.9622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.4557 Z= 0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4500 ZZ= -38.4981 XY= -0.0001 XZ= 2.1556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1471 YY= 0.0976 ZZ= 0.0495 XY= -0.0001 XZ= 2.1556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 2.3617 ZZZ= 0.0008 XYY= 0.0001 XXY= -4.9994 XXZ= 0.0006 XZZ= -0.0008 YZZ= -0.5494 YYZ= -0.0001 XYZ= 3.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6604 YYYY= -243.2238 ZZZZ= -130.5605 XXXY= -0.0001 XXXZ= 19.6739 YYYX= -0.0015 YYYZ= 0.0005 ZZZX= 5.0547 ZZZY= -0.0005 XXYY= -117.4512 XXZZ= -111.0402 YYZZ= -63.4230 XXYZ= -0.0004 YYXZ= -4.3247 ZZXY= 0.0006 N-N= 2.237686972264D+02 E-N=-9.857953122078D+02 KE= 2.312701648462D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004535 -0.000002344 0.000013418 2 1 0.000001607 0.000000761 -0.000002474 3 1 0.000000883 0.000000852 -0.000001759 4 6 0.000005987 -0.000006258 -0.000016548 5 1 -0.000001729 0.000003944 0.000002354 6 6 -0.000000071 0.000005894 0.000008562 7 1 -0.000002440 -0.000000254 0.000000650 8 1 0.000000413 0.000001948 -0.000001192 9 6 -0.000011013 -0.000005541 0.000003784 10 1 -0.000001390 0.000002050 -0.000000597 11 1 0.000001811 -0.000000257 -0.000000921 12 6 0.000012326 0.000010021 -0.000005945 13 1 -0.000003233 -0.000002510 0.000004467 14 6 0.000007776 -0.000002033 -0.000008905 15 1 -0.000002887 -0.000004160 0.000002004 16 1 -0.000003503 -0.000002115 0.000003102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016548 RMS 0.000005428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009849 RMS 0.000003107 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 -- En-DIIS/RFO-DIIS 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 0.30873 0.30874 Eigenvalues --- 0.35085 0.35085 0.35218 0.35218 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36985 0.36986 Eigenvalues --- 0.62986 0.62986 RFO step: Lambda=-1.01711951D-08 EMin= 2.45787983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009087 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 R2 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48652 0.00001 0.00000 0.00001 0.00001 2.48654 R4 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R5 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R6 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R7 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R8 2.90890 0.00000 0.00000 -0.00001 -0.00001 2.90889 R9 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R10 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R11 2.86254 0.00001 0.00000 0.00003 0.00003 2.86257 R12 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R13 2.48653 0.00001 0.00000 0.00001 0.00001 2.48654 R14 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R15 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 2.02902 0.00000 0.00000 0.00002 0.00002 2.02903 A2 2.13917 0.00000 0.00000 -0.00001 -0.00001 2.13916 A3 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A4 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A5 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21854 A6 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A7 1.90542 0.00000 0.00000 -0.00002 -0.00002 1.90540 A8 1.87323 0.00000 0.00000 0.00001 0.00001 1.87324 A9 2.03176 0.00000 0.00000 0.00001 0.00001 2.03177 A10 1.85048 0.00000 0.00000 -0.00001 -0.00001 1.85047 A11 1.90940 0.00000 0.00000 0.00001 0.00001 1.90941 A12 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A13 1.90940 0.00000 0.00000 -0.00001 -0.00001 1.90940 A14 1.88479 0.00000 0.00000 -0.00002 -0.00002 1.88476 A15 2.03174 0.00001 0.00000 0.00005 0.00005 2.03179 A16 1.85048 0.00000 0.00000 -0.00001 -0.00001 1.85047 A17 1.90540 0.00000 0.00000 0.00002 0.00002 1.90542 A18 1.87326 0.00000 0.00000 -0.00004 -0.00004 1.87322 A19 1.98961 0.00000 0.00000 -0.00002 -0.00002 1.98959 A20 2.21852 0.00001 0.00000 0.00003 0.00003 2.21855 A21 2.07488 0.00000 0.00000 0.00000 0.00000 2.07487 A22 2.13915 0.00000 0.00000 0.00001 0.00001 2.13916 A23 2.11487 0.00000 0.00000 -0.00001 -0.00001 2.11487 A24 2.02904 0.00000 0.00000 -0.00001 -0.00001 2.02903 D1 3.12221 0.00000 0.00000 0.00007 0.00007 3.12227 D2 -0.04061 0.00000 0.00000 -0.00017 -0.00017 -0.04078 D3 -0.00167 0.00000 0.00000 0.00014 0.00014 -0.00153 D4 3.11869 0.00000 0.00000 -0.00009 -0.00009 3.11860 D5 2.14376 0.00000 0.00000 0.00012 0.00012 2.14388 D6 -2.14108 0.00000 0.00000 0.00010 0.00010 -2.14097 D7 -0.02789 0.00000 0.00000 0.00012 0.00012 -0.02777 D8 -1.01818 0.00000 0.00000 -0.00010 -0.00010 -1.01828 D9 0.98017 0.00000 0.00000 -0.00012 -0.00012 0.98005 D10 3.09335 0.00000 0.00000 -0.00010 -0.00010 3.09326 D11 -0.84714 0.00000 0.00000 -0.00004 -0.00004 -0.84718 D12 -2.85367 0.00000 0.00000 -0.00001 -0.00001 -2.85368 D13 1.32243 0.00000 0.00000 0.00003 0.00003 1.32245 D14 -3.01675 0.00000 0.00000 -0.00002 -0.00002 -3.01678 D15 1.25990 0.00000 0.00000 0.00000 0.00000 1.25991 D16 -0.84719 0.00000 0.00000 0.00004 0.00004 -0.84715 D17 1.25991 0.00000 0.00000 -0.00001 -0.00001 1.25990 D18 -0.74662 0.00000 0.00000 0.00001 0.00001 -0.74661 D19 -2.85371 0.00000 0.00000 0.00005 0.00005 -2.85366 D20 3.09336 0.00000 0.00000 0.00006 0.00006 3.09342 D21 -0.02757 0.00000 0.00000 -0.00021 -0.00021 -0.02778 D22 -1.01820 0.00000 0.00000 0.00011 0.00011 -1.01810 D23 2.14405 0.00000 0.00000 -0.00016 -0.00016 2.14388 D24 0.98014 0.00000 0.00000 0.00009 0.00009 0.98023 D25 -2.14079 0.00000 0.00000 -0.00018 -0.00018 -2.14097 D26 -0.04075 0.00000 0.00000 0.00000 0.00000 -0.04075 D27 3.11848 0.00001 0.00000 0.00027 0.00027 3.11875 D28 3.12239 -0.00001 0.00000 -0.00028 -0.00028 3.12211 D29 -0.00156 0.00000 0.00000 -0.00001 -0.00001 -0.00157 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-5.085615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2541 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5654 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1733 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8811 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1138 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9952 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1725 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3282 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4114 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0247 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4008 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9893 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4008 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.9903 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4101 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0246 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1711 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.33 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9964 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1117 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8817 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5643 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1733 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2552 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8894 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3269 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0959 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6879 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8286 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6748 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5981 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3372 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1595 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2362 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -48.5375 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -163.503 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7696 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -172.8473 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 72.1871 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5403 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 72.1875 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -42.7781 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.5055 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2367 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5798 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -58.3388 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8448 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.1581 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.6583 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3349 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6757 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.9 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660523 -0.996073 0.573101 2 1 0 -0.879150 -1.125323 1.295472 3 1 0 -2.472158 -1.697148 0.620881 4 6 0 -1.631671 -0.048699 -0.339594 5 1 0 -2.440371 0.015875 -1.048171 6 6 0 -0.574176 1.022012 -0.512508 7 1 0 -0.162344 0.958043 -1.515915 8 1 0 -1.075978 1.985259 -0.454756 9 6 0 0.574233 1.022016 0.512514 10 1 0 0.162398 0.958131 1.515925 11 1 0 1.076100 1.985226 0.454710 12 6 0 1.631617 -0.048805 0.339681 13 1 0 2.440337 0.015732 1.048237 14 6 0 1.660497 -0.996043 -0.573155 15 1 0 0.879173 -1.125122 -1.295605 16 1 0 2.472128 -1.697117 -0.621010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071946 0.000000 3 H 1.073564 1.822013 0.000000 4 C 1.315812 2.097343 2.084782 0.000000 5 H 2.064152 3.038488 2.391902 1.077148 0.000000 6 C 2.536013 2.823623 3.504388 1.514799 2.186763 7 H 3.229102 3.571851 4.117181 2.134522 2.509158 8 H 3.207261 3.574599 4.082455 2.111644 2.468235 9 C 3.011725 2.708581 4.084862 2.595868 3.540607 10 H 2.833879 2.339701 3.846101 2.770441 3.773174 11 H 4.048613 3.769005 5.116408 3.478476 4.301461 12 C 3.433655 2.894197 4.431374 3.333236 4.302488 13 H 4.250477 3.518824 5.220076 4.302496 5.311896 14 C 3.513272 3.155675 4.358452 3.433713 4.250498 15 H 3.155752 3.131354 3.902762 2.894301 3.518873 16 H 4.358459 3.902681 5.097868 4.431438 5.220101 6 7 8 9 10 6 C 0.000000 7 H 1.086519 0.000000 8 H 1.087651 1.736651 0.000000 9 C 1.539322 2.158973 2.141645 0.000000 10 H 2.158973 3.049182 2.544042 1.086519 0.000000 11 H 2.141659 2.544054 2.336358 1.087651 1.736650 12 C 2.595842 2.770429 3.478450 1.514790 2.134496 13 H 3.540595 3.773165 4.301453 2.186767 2.509154 14 C 3.011642 2.833725 4.048515 2.535983 3.229141 15 H 2.708440 2.339417 3.768834 2.823559 3.571892 16 H 4.084777 3.845929 5.116306 3.504364 4.117243 11 12 13 14 15 11 H 0.000000 12 C 2.111661 0.000000 13 H 2.468263 1.077147 0.000000 14 C 3.207178 1.315813 2.064159 0.000000 15 H 3.574444 2.097329 3.038483 1.071943 0.000000 16 H 4.082367 2.084783 2.391913 1.073564 1.822021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660523 -0.996073 -0.573101 2 1 0 0.879150 -1.125323 -1.295472 3 1 0 2.472158 -1.697148 -0.620881 4 6 0 1.631671 -0.048699 0.339594 5 1 0 2.440371 0.015875 1.048171 6 6 0 0.574176 1.022012 0.512508 7 1 0 0.162344 0.958043 1.515915 8 1 0 1.075978 1.985259 0.454756 9 6 0 -0.574233 1.022016 -0.512514 10 1 0 -0.162398 0.958131 -1.515925 11 1 0 -1.076100 1.985226 -0.454710 12 6 0 -1.631617 -0.048805 -0.339681 13 1 0 -2.440337 0.015732 -1.048237 14 6 0 -1.660497 -0.996043 0.573155 15 1 0 -0.879173 -1.125122 1.295605 16 1 0 -2.472128 -1.697117 0.621010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943240 2.5966212 2.1657663 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Molecule Name||0,1|C,-1.660523, -0.996073,0.573101|H,-0.87915,-1.125323,1.295472|H,-2.472158,-1.697148 ,0.620881|C,-1.631671,-0.048699,-0.339594|H,-2.440371,0.015875,-1.0481 71|C,-0.574176,1.022012,-0.512508|H,-0.162344,0.958043,-1.515915|H,-1. 075978,1.985259,-0.454756|C,0.574233,1.022016,0.512514|H,0.162398,0.95 8131,1.515925|H,1.0761,1.985226,0.45471|C,1.631617,-0.048805,0.339681| H,2.440337,0.015732,1.048237|C,1.660497,-0.996043,-0.573155|H,0.879173 ,-1.125122,-1.295605|H,2.472128,-1.697117,-0.62101||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6877162|RMSD=5.066e-009|RMSF=5.428e-006|Dipol e=0.0000628,0.1792711,-0.0000551|Quadrupole=-0.1093461,0.0725544,0.036 7917,0.0000903,1.6026441,-0.0000318|PG=C01 [X(C6H10)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:57:21 2013.