Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 568. 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 17-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\an ti_3_trial.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt hf/3-21g scrf=check guess=tcheck geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=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=1,70=2,71=1,75=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=1,70=5,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------ ANTI_3_TRIAL ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.6115 0.47119 0. H 2.19991 1.46159 0. H 3.68302 0.40773 0. C 1.86531 -0.61341 0. H 2.34918 -1.57535 0. C 0.35274 -0.68152 0. H 0.0368 -1.24862 0.87159 H 0.0368 -1.24862 -0.87159 C -0.35274 0.68152 0. H -0.0368 1.24862 -0.87159 H -0.0368 1.24862 0.87159 C -1.86531 0.61341 0. H -2.34918 1.57535 0. C -2.6115 -0.47119 0. H -2.19991 -1.46159 0. H -3.68302 -0.40773 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5141 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,9) 1.5348 estimate D2E/DX2 ! ! R9 R(9,10) 1.0868 estimate D2E/DX2 ! ! R10 R(9,11) 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.5141 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0725 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.956 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.9063 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1376 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.7696 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1052 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.1252 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.2936 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.2936 estimate D2E/DX2 ! ! A9 A(4,6,9) 114.787 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.6412 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.2567 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.2567 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.2567 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.2567 estimate D2E/DX2 ! ! A15 A(6,9,12) 114.787 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6412 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2936 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.2936 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.1252 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1052 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.7696 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.9063 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1376 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.956 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -122.3623 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 122.3623 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 57.6377 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -57.6377 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.1596 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.1596 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 63.6808 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.1596 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -63.6808 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.1596 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -57.6377 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 122.3623 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 57.6377 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -122.3623 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 2.611497 0.471191 0.000000 2 1 0 2.199914 1.461587 0.000000 3 1 0 3.683022 0.407727 0.000000 4 6 0 1.865312 -0.613412 0.000000 5 1 0 2.349184 -1.575350 0.000000 6 6 0 0.352737 -0.681516 0.000000 7 1 0 0.036799 -1.248623 0.871588 8 1 0 0.036799 -1.248623 -0.871588 9 6 0 -0.352737 0.681516 0.000000 10 1 0 -0.036799 1.248623 -0.871588 11 1 0 -0.036799 1.248623 0.871588 12 6 0 -1.865312 0.613412 0.000000 13 1 0 -2.349184 1.575350 0.000000 14 6 0 -2.611497 -0.471191 0.000000 15 1 0 -2.199914 -1.461587 0.000000 16 1 0 -3.683022 -0.407727 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072513 0.000000 3 H 1.073403 1.819404 0.000000 4 C 1.316494 2.101804 2.084897 0.000000 5 H 2.063283 3.040603 2.389920 1.076781 0.000000 6 C 2.535888 2.829303 3.503890 1.514107 2.187405 7 H 3.216597 3.575468 4.098549 2.122880 2.492697 8 H 3.216597 3.575468 4.098549 2.122880 2.492697 9 C 2.971686 2.669183 4.045035 2.568381 3.520486 10 H 2.894398 2.409960 3.912012 2.800869 3.798342 11 H 2.894398 2.409960 3.912012 2.800869 3.798342 12 C 4.479068 4.152766 5.552145 3.927168 4.748964 13 H 5.082079 4.550520 6.144172 4.748964 5.656993 14 C 5.307330 5.185104 6.355586 4.479068 5.082079 15 H 5.185104 5.282370 6.172785 4.152766 4.550520 16 H 6.355586 6.172785 7.411044 5.552145 6.144172 6 7 8 9 10 6 C 0.000000 7 H 1.086781 0.000000 8 H 1.086781 1.743176 0.000000 9 C 1.534780 2.153332 2.153332 0.000000 10 H 2.153332 3.046361 2.498330 1.086781 0.000000 11 H 2.153332 2.498330 3.046361 1.086781 1.743176 12 C 2.568381 2.800869 2.800869 1.514107 2.122880 13 H 3.520486 3.798342 3.798342 2.187405 2.492697 14 C 2.971686 2.894398 2.894398 2.535888 3.216597 15 H 2.669183 2.409960 2.409960 2.829303 3.575468 16 H 4.045035 3.912012 3.912012 3.503890 4.098549 11 12 13 14 15 11 H 0.000000 12 C 2.122880 0.000000 13 H 2.492697 1.076781 0.000000 14 C 3.216597 1.316494 2.063283 0.000000 15 H 3.575468 2.101804 3.040603 1.072513 0.000000 16 H 4.098549 2.084897 2.389920 1.073403 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353250 2.630048 0.000000 2 1 0 -1.361157 2.263429 0.000000 3 1 0 -0.241653 3.697634 0.000000 4 6 0 0.696692 1.835833 0.000000 5 1 0 1.679421 2.275948 0.000000 6 6 0 0.696692 0.321726 0.000000 7 1 0 1.249014 -0.019401 0.871588 8 1 0 1.249014 -0.019401 -0.871588 9 6 0 -0.696692 -0.321726 0.000000 10 1 0 -1.249014 0.019401 -0.871588 11 1 0 -1.249014 0.019401 0.871588 12 6 0 -0.696692 -1.835833 0.000000 13 1 0 -1.679421 -2.275948 0.000000 14 6 0 0.353250 -2.630048 0.000000 15 1 0 1.361157 -2.263429 0.000000 16 1 0 0.241653 -3.697634 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3609481 1.6763781 1.4871534 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1828600598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_3_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.722835 0.000034 0.000028 -0.691021 Ang= 87.42 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. 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) = -231.689070552 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17448 -11.17440 -11.16875 -11.16851 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10122 -1.05053 -0.97103 -0.88854 Alpha occ. eigenvalues -- -0.76701 -0.72464 -0.66168 -0.62849 -0.62766 Alpha occ. eigenvalues -- -0.57908 -0.57494 -0.51280 -0.49861 -0.48705 Alpha occ. eigenvalues -- -0.45707 -0.36700 -0.35810 Alpha virt. eigenvalues -- 0.19331 0.19658 0.27680 0.28658 0.30994 Alpha virt. eigenvalues -- 0.32068 0.33536 0.34757 0.36334 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40721 0.40769 0.52212 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63458 0.89156 0.89316 0.92639 Alpha virt. eigenvalues -- 0.95009 0.98934 0.99537 1.06347 1.08514 Alpha virt. eigenvalues -- 1.08908 1.09256 1.11361 1.12395 1.12935 Alpha virt. eigenvalues -- 1.19937 1.26705 1.27502 1.32669 1.34245 Alpha virt. eigenvalues -- 1.35918 1.39655 1.39911 1.43166 1.46093 Alpha virt. eigenvalues -- 1.48565 1.51034 1.51819 1.63341 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75684 2.00387 2.02911 2.21532 Alpha virt. eigenvalues -- 2.71060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208927 0.399107 0.397390 0.547301 -0.044721 -0.070129 2 H 0.399107 0.465847 -0.022282 -0.051212 0.002247 -0.002792 3 H 0.397390 -0.022282 0.465040 -0.051212 -0.002737 0.002532 4 C 0.547301 -0.051212 -0.051212 5.232641 0.404355 0.277203 5 H -0.044721 0.002247 -0.002737 0.404355 0.462455 -0.042501 6 C -0.070129 -0.002792 0.002532 0.277203 -0.042501 5.432936 7 H 0.000961 0.000052 -0.000051 -0.048075 -0.000713 0.384231 8 H 0.000961 0.000052 -0.000051 -0.048075 -0.000713 0.384231 9 C -0.005774 0.000772 0.000057 -0.068924 0.002376 0.253875 10 H 0.000897 0.000415 -0.000017 -0.000251 -0.000004 -0.043954 11 H 0.000897 0.000415 -0.000017 -0.000251 -0.000004 -0.043954 12 C 0.000026 0.000024 0.000000 0.003221 -0.000038 -0.068924 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002376 14 C -0.000006 -0.000001 0.000000 0.000026 0.000003 -0.005774 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000772 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000961 0.000961 -0.005774 0.000897 0.000897 0.000026 2 H 0.000052 0.000052 0.000772 0.000415 0.000415 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048075 -0.048075 -0.068924 -0.000251 -0.000251 0.003221 5 H -0.000713 -0.000713 0.002376 -0.000004 -0.000004 -0.000038 6 C 0.384231 0.384231 0.253875 -0.043954 -0.043954 -0.068924 7 H 0.508661 -0.029605 -0.043954 0.003385 -0.002966 -0.000251 8 H -0.029605 0.508661 -0.043954 -0.002966 0.003385 -0.000251 9 C -0.043954 -0.043954 5.432936 0.384231 0.384231 0.277203 10 H 0.003385 -0.002966 0.384231 0.508661 -0.029605 -0.048075 11 H -0.002966 0.003385 0.384231 -0.029605 0.508661 -0.048075 12 C -0.000251 -0.000251 0.277203 -0.048075 -0.048075 5.232641 13 H -0.000004 -0.000004 -0.042501 -0.000713 -0.000713 0.404355 14 C 0.000897 0.000897 -0.070129 0.000961 0.000961 0.547301 15 H 0.000415 0.000415 -0.002792 0.000052 0.000052 -0.051212 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051212 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000026 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002376 -0.005774 0.000772 0.000057 7 H -0.000004 0.000897 0.000415 -0.000017 8 H -0.000004 0.000897 0.000415 -0.000017 9 C -0.042501 -0.070129 -0.002792 0.002532 10 H -0.000713 0.000961 0.000052 -0.000051 11 H -0.000713 0.000961 0.000052 -0.000051 12 C 0.404355 0.547301 -0.051212 -0.051212 13 H 0.462455 -0.044721 0.002247 -0.002737 14 C -0.044721 5.208927 0.399107 0.397390 15 H 0.002247 0.399107 0.465847 -0.022282 16 H -0.002737 0.397390 -0.022282 0.465040 Mulliken charges: 1 1 C -0.435840 2 H 0.207352 3 H 0.211349 4 C -0.196732 5 H 0.219990 6 C -0.460186 7 H 0.227033 8 H 0.227033 9 C -0.460186 10 H 0.227033 11 H 0.227033 12 C -0.196732 13 H 0.219990 14 C -0.435840 15 H 0.207352 16 H 0.211349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017139 4 C 0.023258 6 C -0.006120 9 C -0.006120 12 C 0.023258 14 C -0.017139 Electronic spatial extent (au): = 817.1331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9052 YY= -38.3422 ZZ= -42.4134 XY= 0.2809 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9818 YY= 0.5447 ZZ= -3.5265 XY= 0.2809 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1778 YYYY= -837.0382 ZZZZ= -56.7006 XXXY= -12.0951 XXXZ= 0.0000 YYYX= -15.1086 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.6040 XXZZ= -37.9954 YYZZ= -184.3370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4574 N-N= 2.171828600598D+02 E-N=-9.725113957551D+02 KE= 2.312751570595D+02 Symmetry AG KE= 1.131453719363D+02 Symmetry BG KE= 4.001722386649D+00 Symmetry AU KE= 3.814793349147D+00 Symmetry BU KE= 1.103132693874D+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 -0.000000414 0.000000513 0.000000000 2 1 0.000002354 -0.000000262 0.000000000 3 1 0.000001318 -0.000000838 0.000000000 4 6 -0.000017743 -0.000000458 0.000000000 5 1 0.000003871 -0.000000835 0.000000000 6 6 0.000005636 -0.000075382 0.000000000 7 1 0.000012539 0.000069970 0.000026443 8 1 0.000012539 0.000069970 -0.000026443 9 6 -0.000005636 0.000075382 0.000000000 10 1 -0.000012539 -0.000069970 -0.000026443 11 1 -0.000012539 -0.000069970 0.000026443 12 6 0.000017743 0.000000458 0.000000000 13 1 -0.000003871 0.000000835 0.000000000 14 6 0.000000414 -0.000000513 0.000000000 15 1 -0.000002354 0.000000262 0.000000000 16 1 -0.000001318 0.000000838 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075382 RMS 0.000027048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000049893 RMS 0.000019277 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 --- 0.00306 0.00579 0.00579 0.01676 0.01676 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03839 Eigenvalues --- 0.03839 0.05318 0.05318 0.09708 0.09708 Eigenvalues --- 0.13057 0.13057 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21988 0.21988 Eigenvalues --- 0.22000 0.22000 0.28986 0.30941 0.30941 Eigenvalues --- 0.35187 0.35187 0.35187 0.35187 0.36386 Eigenvalues --- 0.36386 0.36803 0.36803 0.36914 0.36914 Eigenvalues --- 0.62813 0.62813 RFO step: Lambda=-2.50328881D-07 EMin= 3.05876752D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021916 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R2 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.48781 0.00000 0.00000 0.00000 0.00000 2.48781 R4 2.03482 0.00000 0.00000 0.00001 0.00001 2.03483 R5 2.86125 -0.00001 0.00000 -0.00003 -0.00003 2.86121 R6 2.05372 -0.00002 0.00000 -0.00005 -0.00005 2.05366 R7 2.05372 -0.00002 0.00000 -0.00005 -0.00005 2.05366 R8 2.90031 -0.00005 0.00000 -0.00016 -0.00016 2.90015 R9 2.05372 -0.00002 0.00000 -0.00005 -0.00005 2.05366 R10 2.05372 -0.00002 0.00000 -0.00005 -0.00005 2.05366 R11 2.86125 -0.00001 0.00000 -0.00003 -0.00003 2.86121 R12 2.03482 0.00000 0.00000 0.00001 0.00001 2.03483 R13 2.48781 0.00000 0.00000 0.00000 0.00000 2.48781 R14 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.02381 0.00000 0.00000 -0.00001 -0.00001 2.02381 A2 2.14512 0.00000 0.00000 0.00002 0.00002 2.14514 A3 2.11425 0.00000 0.00000 -0.00002 -0.00002 2.11424 A4 2.07292 -0.00001 0.00000 -0.00003 -0.00003 2.07289 A5 2.21840 0.00001 0.00000 0.00003 0.00003 2.21843 A6 1.99186 0.00000 0.00000 0.00000 0.00000 1.99186 A7 1.89008 0.00000 0.00000 -0.00001 -0.00001 1.89007 A8 1.89008 0.00000 0.00000 -0.00001 -0.00001 1.89007 A9 2.00341 0.00004 0.00000 0.00005 0.00005 2.00346 A10 1.86124 0.00005 0.00000 0.00069 0.00069 1.86194 A11 1.90689 -0.00004 0.00000 -0.00033 -0.00033 1.90655 A12 1.90689 -0.00004 0.00000 -0.00033 -0.00033 1.90655 A13 1.90689 -0.00004 0.00000 -0.00033 -0.00033 1.90655 A14 1.90689 -0.00004 0.00000 -0.00033 -0.00033 1.90655 A15 2.00341 0.00004 0.00000 0.00005 0.00005 2.00346 A16 1.86124 0.00005 0.00000 0.00069 0.00069 1.86194 A17 1.89008 0.00000 0.00000 -0.00001 -0.00001 1.89007 A18 1.89008 0.00000 0.00000 -0.00001 -0.00001 1.89007 A19 1.99186 0.00000 0.00000 0.00000 0.00000 1.99186 A20 2.21840 0.00001 0.00000 0.00003 0.00003 2.21843 A21 2.07292 -0.00001 0.00000 -0.00003 -0.00003 2.07289 A22 2.14512 0.00000 0.00000 0.00002 0.00002 2.14514 A23 2.11425 0.00000 0.00000 -0.00002 -0.00002 2.11424 A24 2.02381 0.00000 0.00000 -0.00001 -0.00001 2.02381 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -2.13562 0.00003 0.00000 0.00040 0.00040 -2.13522 D6 2.13562 -0.00003 0.00000 -0.00040 -0.00040 2.13522 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.00597 0.00003 0.00000 0.00040 0.00040 1.00637 D9 -1.00597 -0.00003 0.00000 -0.00040 -0.00040 -1.00637 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.01508 0.00001 0.00000 0.00023 0.00023 1.01531 D12 -1.01508 -0.00001 0.00000 -0.00023 -0.00023 -1.01531 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11144 -0.00001 0.00000 -0.00046 -0.00046 1.11098 D16 -1.01508 -0.00001 0.00000 -0.00023 -0.00023 -1.01531 D17 -1.11144 0.00001 0.00000 0.00046 0.00046 -1.11098 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01508 0.00001 0.00000 0.00023 0.00023 1.01531 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.00597 -0.00003 0.00000 -0.00040 -0.00040 -1.00637 D23 2.13562 -0.00003 0.00000 -0.00040 -0.00040 2.13522 D24 1.00597 0.00003 0.00000 0.00040 0.00040 1.00637 D25 -2.13562 0.00003 0.00000 0.00040 0.00040 -2.13522 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000796 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.251679D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.956 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9063 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1376 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7696 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1052 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1252 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2936 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2936 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.787 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6412 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2567 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2567 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2567 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2567 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.787 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6412 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2936 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2936 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1252 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1052 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7696 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9063 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1376 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.956 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.3623 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.3623 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.6377 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.6377 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 180.0 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1596 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1596 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.6808 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1596 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.6808 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1596 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 180.0 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.6377 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.3623 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.6377 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.3623 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.0 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611497 0.471191 0.000000 2 1 0 2.199914 1.461587 0.000000 3 1 0 3.683022 0.407727 0.000000 4 6 0 1.865312 -0.613412 0.000000 5 1 0 2.349184 -1.575350 0.000000 6 6 0 0.352737 -0.681516 0.000000 7 1 0 0.036799 -1.248623 0.871588 8 1 0 0.036799 -1.248623 -0.871588 9 6 0 -0.352737 0.681516 0.000000 10 1 0 -0.036799 1.248623 -0.871588 11 1 0 -0.036799 1.248623 0.871588 12 6 0 -1.865312 0.613412 0.000000 13 1 0 -2.349184 1.575350 0.000000 14 6 0 -2.611497 -0.471191 0.000000 15 1 0 -2.199914 -1.461587 0.000000 16 1 0 -3.683022 -0.407727 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072513 0.000000 3 H 1.073403 1.819404 0.000000 4 C 1.316494 2.101804 2.084897 0.000000 5 H 2.063283 3.040603 2.389920 1.076781 0.000000 6 C 2.535888 2.829303 3.503890 1.514107 2.187405 7 H 3.216597 3.575468 4.098549 2.122880 2.492697 8 H 3.216597 3.575468 4.098549 2.122880 2.492697 9 C 2.971686 2.669183 4.045035 2.568381 3.520486 10 H 2.894398 2.409960 3.912012 2.800869 3.798342 11 H 2.894398 2.409960 3.912012 2.800869 3.798342 12 C 4.479068 4.152766 5.552145 3.927168 4.748964 13 H 5.082079 4.550520 6.144172 4.748964 5.656993 14 C 5.307330 5.185104 6.355586 4.479068 5.082079 15 H 5.185104 5.282370 6.172785 4.152766 4.550520 16 H 6.355586 6.172785 7.411044 5.552145 6.144172 6 7 8 9 10 6 C 0.000000 7 H 1.086781 0.000000 8 H 1.086781 1.743176 0.000000 9 C 1.534780 2.153332 2.153332 0.000000 10 H 2.153332 3.046361 2.498330 1.086781 0.000000 11 H 2.153332 2.498330 3.046361 1.086781 1.743176 12 C 2.568381 2.800869 2.800869 1.514107 2.122880 13 H 3.520486 3.798342 3.798342 2.187405 2.492697 14 C 2.971686 2.894398 2.894398 2.535888 3.216597 15 H 2.669183 2.409960 2.409960 2.829303 3.575468 16 H 4.045035 3.912012 3.912012 3.503890 4.098549 11 12 13 14 15 11 H 0.000000 12 C 2.122880 0.000000 13 H 2.492697 1.076781 0.000000 14 C 3.216597 1.316494 2.063283 0.000000 15 H 3.575468 2.101804 3.040603 1.072513 0.000000 16 H 4.098549 2.084897 2.389920 1.073403 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353250 2.630048 0.000000 2 1 0 -1.361157 2.263429 0.000000 3 1 0 -0.241653 3.697634 0.000000 4 6 0 0.696692 1.835833 0.000000 5 1 0 1.679421 2.275948 0.000000 6 6 0 0.696692 0.321726 0.000000 7 1 0 1.249014 -0.019401 0.871588 8 1 0 1.249014 -0.019401 -0.871588 9 6 0 -0.696692 -0.321726 0.000000 10 1 0 -1.249014 0.019401 -0.871588 11 1 0 -1.249014 0.019401 0.871588 12 6 0 -0.696692 -1.835833 0.000000 13 1 0 -1.679421 -2.275948 0.000000 14 6 0 0.353250 -2.630048 0.000000 15 1 0 1.361157 -2.263429 0.000000 16 1 0 0.241653 -3.697634 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3609481 1.6763781 1.4871534 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|KL1111|17-Mar-2015 |0||# opt hf/3-21g scrf=check guess=tcheck geom=connectivity integral= grid=ultrafine||ANTI_3_TRIAL||0,1|C,2.611497,0.47119123,0.|H,2.1999139 7,1.46158721,0.|H,3.68302201,0.40772727,0.|C,1.86531204,-0.6134118,0.| H,2.34918408,-1.57534978,0.|C,0.35273705,-0.68151586,0.|H,0.03679912,- 1.24862274,0.87158822|H,0.03679912,-1.24862274,-0.87158822|C,-0.352737 05,0.68151586,0.|H,-0.03679912,1.24862274,-0.87158822|H,-0.03679912,1. 24862274,0.87158822|C,-1.86531204,0.6134118,0.|H,-2.34918408,1.5753497 8,0.|C,-2.611497,-0.47119123,0.|H,-2.19991397,-1.46158721,0.|H,-3.6830 2201,-0.40772727,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.68907 06|RMSD=3.564e-009|RMSF=2.705e-005|Dipole=0.,0.,0.|Quadrupole=0.427392 9,2.1944373,-2.6218302,-0.2893837,0.,0.|PG=C02H [SGH(C6H6),X(H4)]||@ BLACK HOLES SUCK. 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 Tue Mar 17 15:22:40 2015.