Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3584. 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\CONFIG2_2.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.53714 -0.72644 0.00385 H -1.95959 -1.59534 -0.2452 H -3.59527 -0.87745 0.10267 C -1.99835 0.46145 0.18176 H -2.63835 1.29067 0.43147 C -0.53126 0.81655 0.07632 H -0.41947 1.60078 -0.66908 H -0.20517 1.24216 1.02139 C 0.40377 -0.35788 -0.28359 H 0.32999 -1.12761 0.47588 H 0.08381 -0.78823 -1.22782 C 1.83413 0.11044 -0.40272 H 2.02998 0.80563 -1.20156 C 2.81308 -0.25703 0.39641 H 2.656 -0.94825 1.20408 H 3.81264 0.11514 0.27597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0726 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5131 estimate D2E/DX2 ! ! R6 R(6,7) 1.0877 estimate D2E/DX2 ! ! R7 R(6,8) 1.0866 estimate D2E/DX2 ! ! R8 R(6,9) 1.5437 estimate D2E/DX2 ! ! R9 R(9,10) 1.0838 estimate D2E/DX2 ! ! R10 R(9,11) 1.0859 estimate D2E/DX2 ! ! R11 R(9,12) 1.5098 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.316 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9881 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.817 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1949 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8784 estimate D2E/DX2 ! ! A5 A(1,4,6) 126.8103 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3113 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.4573 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.8019 estimate D2E/DX2 ! ! A9 A(4,6,9) 115.149 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.4267 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0558 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.6025 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.6146 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0118 estimate D2E/DX2 ! ! A15 A(6,9,12) 110.8695 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9266 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.8813 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4798 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5343 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7642 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6955 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8199 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8535 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3264 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9313 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0547 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.048 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9245 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.7041 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.9193 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.229 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.4145 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.9621 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -179.8896 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.1695 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 57.7613 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 178.3481 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 177.6767 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -64.3926 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 56.1942 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.086 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9833 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -59.3965 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.6058 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.4965 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.0686 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.8292 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.7031 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.1947 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.9217 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2314 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9891 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.164 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 -2.537139 -0.726440 0.003846 2 1 0 -1.959591 -1.595341 -0.245196 3 1 0 -3.595273 -0.877449 0.102672 4 6 0 -1.998350 0.461446 0.181764 5 1 0 -2.638352 1.290673 0.431467 6 6 0 -0.531260 0.816547 0.076322 7 1 0 -0.419474 1.600778 -0.669082 8 1 0 -0.205166 1.242159 1.021387 9 6 0 0.403769 -0.357883 -0.283588 10 1 0 0.329992 -1.127609 0.475880 11 1 0 0.083809 -0.788232 -1.227820 12 6 0 1.834134 0.110442 -0.402717 13 1 0 2.029977 0.805632 -1.201560 14 6 0 2.813084 -0.257030 0.396408 15 1 0 2.656004 -0.948248 1.204076 16 1 0 3.812637 0.115144 0.275967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072647 0.000000 3 H 1.073414 1.819845 0.000000 4 C 1.316443 2.100993 2.085440 0.000000 5 H 2.064425 3.040998 2.392605 1.076834 0.000000 6 C 2.531721 2.821472 3.501213 1.513132 2.188781 7 H 3.217651 3.573068 4.101574 2.124821 2.496156 8 H 3.216966 3.568423 4.102390 2.128377 2.504147 9 C 2.977817 2.668004 4.051109 2.580316 3.533205 10 H 2.933290 2.445591 3.950895 2.834215 3.828985 11 H 2.896582 2.406753 3.913287 2.807848 3.805948 12 C 4.469194 4.162554 5.541643 3.892654 4.700206 13 H 4.965762 4.753520 6.014750 4.273110 4.969440 14 C 5.385103 4.998116 6.445017 4.869515 5.666989 15 H 5.334649 4.880864 6.347958 4.969444 5.799991 16 H 6.411082 6.042846 7.476122 5.822059 6.559063 6 7 8 9 10 6 C 0.000000 7 H 1.087723 0.000000 8 H 1.086568 1.741327 0.000000 9 C 1.543729 2.159326 2.152649 0.000000 10 H 2.163595 3.052332 2.489934 1.083842 0.000000 11 H 2.157409 2.504566 3.043834 1.085886 1.754530 12 C 2.514588 2.714922 2.732691 1.509789 2.137088 13 H 2.862348 2.629753 3.182438 2.200225 3.072649 14 C 3.526990 3.877648 3.427535 2.505467 2.632484 15 H 3.813788 4.411895 3.607984 2.763012 2.443925 16 H 4.404687 4.583775 4.238933 3.486723 3.703136 11 12 13 14 15 11 H 0.000000 12 C 2.133553 0.000000 13 H 2.515683 1.076937 0.000000 14 C 3.220130 1.316047 2.072682 0.000000 15 H 3.543432 2.092386 3.042218 1.074609 0.000000 16 H 4.120876 2.091676 2.416141 1.073371 1.824826 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 2.537139 -0.726440 -0.003846 2 1 0 1.959591 -1.595341 0.245196 3 1 0 3.595273 -0.877449 -0.102672 4 6 0 1.998350 0.461446 -0.181764 5 1 0 2.638352 1.290673 -0.431467 6 6 0 0.531260 0.816547 -0.076322 7 1 0 0.419474 1.600778 0.669082 8 1 0 0.205166 1.242159 -1.021387 9 6 0 -0.403769 -0.357883 0.283588 10 1 0 -0.329992 -1.127609 -0.475880 11 1 0 -0.083809 -0.788232 1.227820 12 6 0 -1.834134 0.110442 0.402717 13 1 0 -2.029977 0.805632 1.201560 14 6 0 -2.813084 -0.257030 -0.396408 15 1 0 -2.656004 -0.948248 -1.204076 16 1 0 -3.812637 0.115144 -0.275967 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5486080 1.5419531 1.4521445 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 215.3693420379 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= 8.08D-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=4722622. 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) = -231.690970568 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05219 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40316 0.42081 0.51827 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96655 0.97535 0.99315 1.03590 1.07127 Alpha virt. eigenvalues -- 1.07811 1.09913 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39251 1.39777 1.40967 1.43593 Alpha virt. eigenvalues -- 1.44922 1.49760 1.62179 1.63101 1.67516 Alpha virt. eigenvalues -- 1.73418 1.76180 1.99738 2.08581 2.22872 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208912 0.398958 0.397240 0.546095 -0.044311 -0.070858 2 H 0.398958 0.464369 -0.022204 -0.051095 0.002226 -0.002890 3 H 0.397240 -0.022204 0.465275 -0.051178 -0.002687 0.002538 4 C 0.546095 -0.051095 -0.051178 5.243226 0.403693 0.270209 5 H -0.044311 0.002226 -0.002687 0.403693 0.461658 -0.041552 6 C -0.070858 -0.002890 0.002538 0.270209 -0.041552 5.454862 7 H 0.001088 0.000055 -0.000052 -0.048992 -0.000780 0.384061 8 H 0.000889 0.000057 -0.000050 -0.046843 -0.000703 0.381411 9 C -0.005001 0.000924 0.000052 -0.065704 0.002252 0.243082 10 H 0.000924 0.000386 -0.000016 -0.000166 -0.000008 -0.042659 11 H 0.000794 0.000507 -0.000017 0.000401 -0.000012 -0.049087 12 C -0.000019 0.000034 0.000000 0.003910 -0.000037 -0.087230 13 H 0.000000 0.000000 0.000000 -0.000039 0.000000 -0.000212 14 C 0.000000 -0.000001 0.000000 -0.000027 0.000000 0.000865 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000070 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001088 0.000889 -0.005001 0.000924 0.000794 -0.000019 2 H 0.000055 0.000057 0.000924 0.000386 0.000507 0.000034 3 H -0.000052 -0.000050 0.000052 -0.000016 -0.000017 0.000000 4 C -0.048992 -0.046843 -0.065704 -0.000166 0.000401 0.003910 5 H -0.000780 -0.000703 0.002252 -0.000008 -0.000012 -0.000037 6 C 0.384061 0.381411 0.243082 -0.042659 -0.049087 -0.087230 7 H 0.515702 -0.027953 -0.044982 0.003087 -0.001964 -0.000282 8 H -0.027953 0.503667 -0.043918 -0.002019 0.003378 0.000278 9 C -0.044982 -0.043918 5.442571 0.391872 0.385755 0.281987 10 H 0.003087 -0.002019 0.391872 0.492986 -0.024286 -0.048439 11 H -0.001964 0.003378 0.385755 -0.024286 0.505926 -0.046797 12 C -0.000282 0.000278 0.281987 -0.048439 -0.046797 5.262786 13 H 0.001522 0.000202 -0.040221 0.002179 -0.000627 0.398015 14 C 0.000221 0.000936 -0.080886 0.001750 0.001044 0.545339 15 H 0.000004 0.000070 -0.001941 0.002215 0.000060 -0.054688 16 H 0.000000 -0.000011 0.002644 0.000056 -0.000061 -0.051232 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000039 -0.000027 -0.000002 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000212 0.000865 0.000070 -0.000070 7 H 0.001522 0.000221 0.000004 0.000000 8 H 0.000202 0.000936 0.000070 -0.000011 9 C -0.040221 -0.080886 -0.001941 0.002644 10 H 0.002179 0.001750 0.002215 0.000056 11 H -0.000627 0.001044 0.000060 -0.000061 12 C 0.398015 0.545339 -0.054688 -0.051232 13 H 0.459683 -0.041041 0.002308 -0.002104 14 C -0.041041 5.195999 0.399759 0.395944 15 H 0.002308 0.399759 0.468384 -0.021591 16 H -0.002104 0.395944 -0.021591 0.466399 Mulliken charges: 1 1 C -0.434712 2 H 0.208674 3 H 0.211097 4 C -0.203487 5 H 0.220261 6 C -0.442538 7 H 0.219267 8 H 0.230609 9 C -0.468486 10 H 0.222139 11 H 0.224987 12 C -0.203623 13 H 0.220336 14 C -0.419903 15 H 0.205354 16 H 0.210027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014942 4 C 0.016774 6 C 0.007337 9 C -0.021360 12 C 0.016712 14 C -0.004522 Electronic spatial extent (au): = 851.0080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0281 Y= 0.2909 Z= 0.0435 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4137 YY= -38.1410 ZZ= -40.2049 XY= -0.2803 XZ= -0.0039 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5062 YY= 0.7789 ZZ= -1.2851 XY= -0.2803 XZ= -0.0039 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5966 YYY= 0.0918 ZZZ= 0.7311 XYY= 4.5067 XXY= 2.5071 XXZ= -3.7582 XZZ= -4.2690 YZZ= 0.6311 YYZ= -0.0365 XYZ= -5.0314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0041 YYYY= -142.4371 ZZZZ= -81.5444 XXXY= -13.2871 XXXZ= 0.6473 YYYX= -0.3547 YYYZ= 1.4721 ZZZX= 1.0813 ZZZY= 1.8000 XXYY= -182.6108 XXZZ= -185.1267 YYZZ= -35.7217 XXYZ= 5.6821 YYXZ= 0.7697 ZZXY= 1.9131 N-N= 2.153693420379D+02 E-N=-9.689061019825D+02 KE= 2.312797561905D+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 -0.000001896 -0.000000774 -0.000003794 2 1 -0.000000084 0.000000053 0.000000800 3 1 -0.000000168 -0.000000943 0.000001398 4 6 -0.000001553 -0.000002775 0.000002961 5 1 0.000001243 0.000001308 -0.000000987 6 6 0.000006645 -0.000003634 0.000001058 7 1 0.000001230 0.000000446 0.000000147 8 1 -0.000000267 0.000000995 -0.000000809 9 6 -0.000003773 0.000007996 -0.000003436 10 1 -0.000000106 0.000000338 0.000000501 11 1 -0.000001543 -0.000002271 -0.000001412 12 6 -0.000000582 -0.000002812 0.000003228 13 1 -0.000001153 0.000001230 0.000000158 14 6 0.000004266 0.000000038 -0.000000026 15 1 -0.000001235 0.000001125 0.000000690 16 1 -0.000001025 -0.000000320 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007996 RMS 0.000002289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006991 RMS 0.000001398 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 --- 0.00230 0.00592 0.00636 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03766 Eigenvalues --- 0.04255 0.05301 0.05429 0.09043 0.09737 Eigenvalues --- 0.12622 0.13092 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21988 Eigenvalues --- 0.22000 0.22000 0.28191 0.31038 0.31372 Eigenvalues --- 0.35077 0.35212 0.35292 0.35534 0.36367 Eigenvalues --- 0.36380 0.36654 0.36802 0.36807 0.36897 Eigenvalues --- 0.62826 0.62927 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R2 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R3 2.48772 0.00000 0.00000 0.00000 0.00000 2.48772 R4 2.03492 0.00000 0.00000 0.00000 0.00000 2.03492 R5 2.85940 0.00000 0.00000 0.00001 0.00001 2.85941 R6 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R7 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R8 2.91723 -0.00001 0.00000 -0.00002 -0.00002 2.91720 R9 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R10 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R11 2.85309 0.00000 0.00000 0.00000 0.00000 2.85309 R12 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R13 2.48697 0.00000 0.00000 0.00000 0.00000 2.48697 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02838 0.00000 0.00000 0.00000 0.00000 2.02837 A1 2.02437 0.00000 0.00000 0.00000 0.00000 2.02437 A2 2.14356 0.00000 0.00000 0.00000 0.00000 2.14356 A3 2.11525 0.00000 0.00000 0.00000 0.00000 2.11525 A4 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 A5 2.21326 0.00000 0.00000 0.00001 0.00001 2.21327 A6 1.99511 0.00000 0.00000 -0.00002 -0.00002 1.99509 A7 1.89294 0.00000 0.00000 0.00001 0.00001 1.89295 A8 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A9 2.00973 0.00000 0.00000 0.00000 0.00000 2.00972 A10 1.85750 0.00000 0.00000 -0.00001 -0.00001 1.85749 A11 1.90338 0.00000 0.00000 -0.00001 -0.00001 1.90338 A12 1.89547 0.00000 0.00000 0.00001 0.00001 1.89548 A13 1.91314 0.00000 0.00000 -0.00002 -0.00002 1.91312 A14 1.90262 0.00000 0.00000 0.00002 0.00002 1.90263 A15 1.93504 0.00000 0.00000 0.00000 0.00000 1.93503 A16 1.88368 0.00000 0.00000 0.00000 0.00000 1.88367 A17 1.91779 0.00000 0.00000 -0.00001 -0.00001 1.91778 A18 1.91078 0.00000 0.00000 0.00002 0.00002 1.91081 A19 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A20 2.17755 0.00000 0.00000 0.00001 0.00001 2.17756 A21 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A22 2.12616 0.00000 0.00000 -0.00001 -0.00001 2.12615 A23 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A24 2.03028 0.00000 0.00000 0.00001 0.00001 2.03029 D1 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D2 -0.00095 0.00000 0.00000 0.00003 0.00003 -0.00092 D3 0.00084 0.00000 0.00000 -0.00006 -0.00006 0.00078 D4 3.14028 0.00000 0.00000 -0.00003 -0.00003 3.14025 D5 2.14159 0.00000 0.00000 -0.00001 -0.00001 2.14158 D6 -2.12789 0.00000 0.00000 -0.00001 -0.00001 -2.12791 D7 0.00400 0.00000 0.00000 0.00000 0.00000 0.00399 D8 -1.00207 0.00000 0.00000 0.00002 0.00002 -1.00205 D9 1.01163 0.00000 0.00000 0.00001 0.00001 1.01164 D10 -3.13967 0.00000 0.00000 0.00002 0.00002 -3.13964 D11 -1.05016 0.00000 0.00000 0.00003 0.00003 -1.05012 D12 1.00812 0.00000 0.00000 0.00003 0.00003 1.00815 D13 3.11276 0.00000 0.00000 0.00006 0.00006 3.11282 D14 3.10104 0.00000 0.00000 0.00003 0.00003 3.10107 D15 -1.12386 0.00000 0.00000 0.00002 0.00002 -1.12384 D16 0.98077 0.00000 0.00000 0.00006 0.00006 0.98083 D17 1.08360 0.00000 0.00000 0.00004 0.00004 1.08364 D18 -3.14130 0.00000 0.00000 0.00003 0.00003 -3.14127 D19 -1.03666 0.00000 0.00000 0.00007 0.00007 -1.03660 D20 -1.12758 0.00000 0.00000 -0.00004 -0.00004 -1.12762 D21 1.99834 0.00000 0.00000 -0.00007 -0.00007 1.99827 D22 3.03807 0.00000 0.00000 -0.00001 -0.00001 3.03806 D23 -0.11919 0.00000 0.00000 -0.00004 -0.00004 -0.11923 D24 0.97220 0.00000 0.00000 -0.00001 -0.00001 0.97219 D25 -2.18506 0.00000 0.00000 -0.00004 -0.00004 -2.18510 D26 0.01609 0.00000 0.00000 -0.00003 -0.00003 0.01606 D27 -3.12818 0.00000 0.00000 0.00001 0.00001 -3.12817 D28 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14135 D29 -0.00286 0.00000 0.00000 -0.00002 -0.00002 -0.00289 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-5.317247D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0726 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0838 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9881 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.817 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1949 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8784 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.8103 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3113 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.4573 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.8019 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.149 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4267 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0558 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6025 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6146 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0118 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.8695 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9266 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8813 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4798 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5343 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7642 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6955 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8199 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8535 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3264 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9313 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0547 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.048 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9245 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.7041 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.9193 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.229 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.4145 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.9621 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8896 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -60.1695 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.7613 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3481 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.6767 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.3926 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.1942 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.086 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9833 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.3965 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.6058 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.4965 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.0686 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.8292 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7031 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.1947 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9217 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2314 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9891 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537139 -0.726440 0.003846 2 1 0 -1.959591 -1.595341 -0.245196 3 1 0 -3.595273 -0.877449 0.102672 4 6 0 -1.998350 0.461446 0.181764 5 1 0 -2.638352 1.290673 0.431467 6 6 0 -0.531260 0.816547 0.076322 7 1 0 -0.419474 1.600778 -0.669082 8 1 0 -0.205166 1.242159 1.021387 9 6 0 0.403769 -0.357883 -0.283588 10 1 0 0.329992 -1.127609 0.475880 11 1 0 0.083809 -0.788232 -1.227820 12 6 0 1.834134 0.110442 -0.402717 13 1 0 2.029977 0.805632 -1.201560 14 6 0 2.813084 -0.257030 0.396408 15 1 0 2.656004 -0.948248 1.204076 16 1 0 3.812637 0.115144 0.275967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072647 0.000000 3 H 1.073414 1.819845 0.000000 4 C 1.316443 2.100993 2.085440 0.000000 5 H 2.064425 3.040998 2.392605 1.076834 0.000000 6 C 2.531721 2.821472 3.501213 1.513132 2.188781 7 H 3.217651 3.573068 4.101574 2.124821 2.496156 8 H 3.216966 3.568423 4.102390 2.128377 2.504147 9 C 2.977817 2.668004 4.051109 2.580316 3.533205 10 H 2.933290 2.445591 3.950895 2.834215 3.828985 11 H 2.896582 2.406753 3.913287 2.807848 3.805948 12 C 4.469194 4.162554 5.541643 3.892654 4.700206 13 H 4.965762 4.753520 6.014750 4.273110 4.969440 14 C 5.385103 4.998116 6.445017 4.869515 5.666989 15 H 5.334649 4.880864 6.347958 4.969444 5.799991 16 H 6.411082 6.042846 7.476122 5.822059 6.559063 6 7 8 9 10 6 C 0.000000 7 H 1.087723 0.000000 8 H 1.086568 1.741327 0.000000 9 C 1.543729 2.159326 2.152649 0.000000 10 H 2.163595 3.052332 2.489934 1.083842 0.000000 11 H 2.157409 2.504566 3.043834 1.085886 1.754530 12 C 2.514588 2.714922 2.732691 1.509789 2.137088 13 H 2.862348 2.629753 3.182438 2.200225 3.072649 14 C 3.526990 3.877648 3.427535 2.505467 2.632484 15 H 3.813788 4.411895 3.607984 2.763012 2.443925 16 H 4.404687 4.583775 4.238933 3.486723 3.703136 11 12 13 14 15 11 H 0.000000 12 C 2.133553 0.000000 13 H 2.515683 1.076937 0.000000 14 C 3.220130 1.316047 2.072682 0.000000 15 H 3.543432 2.092386 3.042218 1.074609 0.000000 16 H 4.120876 2.091676 2.416141 1.073371 1.824826 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 2.537139 -0.726440 -0.003846 2 1 0 1.959591 -1.595341 0.245196 3 1 0 3.595273 -0.877449 -0.102672 4 6 0 1.998350 0.461446 -0.181764 5 1 0 2.638352 1.290673 -0.431467 6 6 0 0.531260 0.816547 -0.076322 7 1 0 0.419474 1.600778 0.669082 8 1 0 0.205166 1.242159 -1.021387 9 6 0 -0.403769 -0.357883 0.283588 10 1 0 -0.329992 -1.127609 -0.475880 11 1 0 -0.083809 -0.788232 1.227820 12 6 0 -1.834134 0.110442 0.402717 13 1 0 -2.029977 0.805632 1.201560 14 6 0 -2.813084 -0.257030 -0.396408 15 1 0 -2.656004 -0.948248 -1.204076 16 1 0 -3.812637 0.115144 -0.275967 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5486080 1.5419531 1.4521445 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.5 37139,-0.72644,0.003846|H,-1.959591,-1.595341,-0.245196|H,-3.595273,-0 .877449,0.102672|C,-1.99835,0.461446,0.181764|H,-2.638352,1.290673,0.4 31467|C,-0.53126,0.816547,0.076322|H,-0.419474,1.600778,-0.669082|H,-0 .205166,1.242159,1.021387|C,0.403769,-0.357883,-0.283588|H,0.329992,-1 .127609,0.47588|H,0.083809,-0.788232,-1.22782|C,1.834134,0.110442,-0.4 02717|H,2.029977,0.805632,-1.20156|C,2.813084,-0.25703,0.396408|H,2.65 6004,-0.948248,1.204076|H,3.812637,0.115144,0.275967||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6909706|RMSD=3.036e-009|RMSF=2.289e-006|Dip ole=-0.0110658,0.1144442,-0.017101|Quadrupole=0.3763159,0.5790943,-0.9 554101,0.208432,-0.0029241,-0.6301133|PG=C01 [X(C6H10)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 13:44:36 2013.