Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2752. 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_2_trial.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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 2.95637 0.2188 -0.14658 H 3.87297 -0.27487 -0.40788 H 2.97518 1.29326 -0.154 C 1.87025 -0.45413 0.1692 H 1.89019 -1.53087 0.16566 C 0.54396 0.16993 0.52742 H 0.21004 -0.19715 1.49291 C -0.54396 -0.16993 -0.52742 H -0.21004 0.19715 -1.49291 H -0.64928 -1.2467 -0.60246 H 0.64928 1.2467 0.60246 C -1.87025 0.45413 -0.1692 H -1.89019 1.53087 -0.16566 C -2.95637 -0.2188 0.14658 H -3.87297 0.27487 0.40788 H -2.97518 -1.29326 0.154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.553 estimate D2E/DX2 ! ! R8 R(6,11) 1.0845 estimate D2E/DX2 ! ! R9 R(8,9) 1.0856 estimate D2E/DX2 ! ! R10 R(8,10) 1.0845 estimate D2E/DX2 ! ! R11 R(8,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3089 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8678 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.823 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6779 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.81 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.504 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9785 estimate D2E/DX2 ! ! A8 A(4,6,8) 111.3452 estimate D2E/DX2 ! ! A9 A(4,6,11) 109.9807 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.3377 estimate D2E/DX2 ! ! A11 A(7,6,11) 107.7024 estimate D2E/DX2 ! ! A12 A(8,6,11) 109.4091 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.3377 estimate D2E/DX2 ! ! A14 A(6,8,10) 109.4091 estimate D2E/DX2 ! ! A15 A(6,8,12) 111.3452 estimate D2E/DX2 ! ! A16 A(9,8,10) 107.7024 estimate D2E/DX2 ! ! A17 A(9,8,12) 109.9785 estimate D2E/DX2 ! ! A18 A(10,8,12) 109.9807 estimate D2E/DX2 ! ! A19 A(8,12,13) 115.504 estimate D2E/DX2 ! ! A20 A(8,12,14) 124.81 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6779 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8678 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.823 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3089 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.1805 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.0972 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9849 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.0985 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2266 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 114.6749 estimate D2E/DX2 ! ! D7 D(1,4,6,11) -6.7731 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8163 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -64.2822 estimate D2E/DX2 ! ! D10 D(5,4,6,11) 174.2698 estimate D2E/DX2 ! ! D11 D(4,6,8,9) -58.9369 estimate D2E/DX2 ! ! D12 D(4,6,8,10) 58.2196 estimate D2E/DX2 ! ! D13 D(4,6,8,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,8,10) -62.8435 estimate D2E/DX2 ! ! D16 D(7,6,8,12) 58.9369 estimate D2E/DX2 ! ! D17 D(11,6,8,9) 62.8435 estimate D2E/DX2 ! ! D18 D(11,6,8,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,6,8,12) -58.2196 estimate D2E/DX2 ! ! D20 D(6,8,12,13) 64.2822 estimate D2E/DX2 ! ! D21 D(6,8,12,14) -114.6749 estimate D2E/DX2 ! ! D22 D(9,8,12,13) -55.8163 estimate D2E/DX2 ! ! D23 D(9,8,12,14) 125.2266 estimate D2E/DX2 ! ! D24 D(10,8,12,13) -174.2698 estimate D2E/DX2 ! ! D25 D(10,8,12,14) 6.7731 estimate D2E/DX2 ! ! D26 D(8,12,14,15) 179.0972 estimate D2E/DX2 ! ! D27 D(8,12,14,16) -1.0985 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1805 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9849 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 2.956372 0.218799 -0.146582 2 1 0 3.872973 -0.274865 -0.407885 3 1 0 2.975178 1.293263 -0.154001 4 6 0 1.870246 -0.454129 0.169198 5 1 0 1.890195 -1.530872 0.165655 6 6 0 0.543964 0.169932 0.527420 7 1 0 0.210043 -0.197152 1.492913 8 6 0 -0.543964 -0.169932 -0.527420 9 1 0 -0.210043 0.197152 -1.492913 10 1 0 -0.649280 -1.246698 -0.602459 11 1 0 0.649280 1.246698 0.602459 12 6 0 -1.870246 0.454129 -0.169198 13 1 0 -1.890195 1.530872 -0.165655 14 6 0 -2.956372 -0.218799 0.146582 15 1 0 -3.872973 0.274865 0.407885 16 1 0 -2.975178 -1.293263 0.154001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.074654 1.824697 0.000000 4 C 1.316138 2.091907 2.092537 0.000000 5 H 2.072576 2.416177 3.042220 1.076934 0.000000 6 C 2.505270 3.486394 2.763514 1.508907 2.199079 7 H 3.225412 4.127485 3.546778 2.138816 2.522565 8 C 3.542386 4.419800 3.829457 2.528726 2.873611 9 H 3.440822 4.251012 3.624883 2.741238 3.185579 10 H 3.918703 4.629588 4.448506 2.751660 2.668274 11 H 2.634447 3.705151 2.446263 2.138056 3.073363 12 C 4.832404 5.794218 4.917571 3.864030 4.265357 13 H 5.021067 6.044292 4.871185 4.265357 4.876001 14 C 5.936158 6.852046 6.128618 4.832404 5.021067 15 H 6.852046 7.808160 6.946223 5.794218 6.044292 16 H 6.128618 6.946223 6.495515 4.917571 4.871185 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 C 1.552991 2.156621 0.000000 9 H 2.156621 3.040906 1.085556 0.000000 10 H 2.169631 2.496110 1.084502 1.752295 0.000000 11 H 1.084502 1.752295 2.169631 2.496110 3.058612 12 C 2.528726 2.741238 1.508907 2.138816 2.138056 13 H 2.873611 3.185579 2.199079 2.522565 3.073363 14 C 3.542386 3.440822 2.505270 3.225412 2.634447 15 H 4.419800 4.251012 3.486394 4.127485 3.705151 16 H 3.829457 3.624883 2.763514 3.546778 2.446263 11 12 13 14 15 11 H 0.000000 12 C 2.751660 0.000000 13 H 2.668274 1.076934 0.000000 14 C 3.918703 1.316138 2.072576 0.000000 15 H 4.629588 2.091907 2.416177 1.073378 0.000000 16 H 4.448506 2.092537 3.042220 1.074654 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956372 0.218799 -0.146582 2 1 0 3.872973 -0.274865 -0.407885 3 1 0 2.975178 1.293263 -0.154001 4 6 0 1.870246 -0.454129 0.169198 5 1 0 1.890195 -1.530872 0.165655 6 6 0 0.543964 0.169932 0.527420 7 1 0 0.210043 -0.197152 1.492913 8 6 0 -0.543964 -0.169932 -0.527420 9 1 0 -0.210043 0.197152 -1.492913 10 1 0 -0.649280 -1.246698 -0.602459 11 1 0 0.649280 1.246698 0.602459 12 6 0 -1.870246 0.454129 -0.169198 13 1 0 -1.890195 1.530872 -0.165655 14 6 0 -2.956372 -0.218799 0.146582 15 1 0 -3.872973 0.274865 0.407885 16 1 0 -2.975178 -1.293263 0.154001 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052038 1.3638054 1.3465946 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0937715766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535189 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16815 -11.16795 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05402 -0.97643 -0.86632 Alpha occ. eigenvalues -- -0.76236 -0.75261 -0.65913 -0.63806 -0.61331 Alpha occ. eigenvalues -- -0.56627 -0.56537 -0.52794 -0.49669 -0.48261 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28204 0.28625 0.30480 Alpha virt. eigenvalues -- 0.32314 0.33427 0.34213 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43781 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85529 0.90357 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98694 0.99995 1.01559 1.01845 Alpha virt. eigenvalues -- 1.09462 1.10508 1.11893 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19324 1.21501 1.27308 1.30311 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36855 1.39501 1.39598 1.42252 Alpha virt. eigenvalues -- 1.43039 1.46187 1.62116 1.66279 1.72135 Alpha virt. eigenvalues -- 1.76260 1.81080 1.98568 2.16361 2.22784 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195561 0.396011 0.399802 0.544565 -0.040985 -0.080089 2 H 0.396011 0.466149 -0.021668 -0.051139 -0.002116 0.002627 3 H 0.399802 -0.021668 0.469532 -0.054805 0.002310 -0.001949 4 C 0.544565 -0.051139 -0.054805 5.268772 0.398242 0.273876 5 H -0.040985 -0.002116 0.002310 0.398242 0.459311 -0.040148 6 C -0.080089 0.002627 -0.001949 0.273876 -0.040148 5.462819 7 H 0.000950 -0.000059 0.000058 -0.045499 -0.000554 0.382637 8 C 0.000761 -0.000070 0.000056 -0.082153 -0.000139 0.234683 9 H 0.000918 -0.000010 0.000061 0.000962 0.000209 -0.049123 10 H 0.000182 0.000000 0.000003 -0.000103 0.001403 -0.043482 11 H 0.001784 0.000055 0.002261 -0.049608 0.002211 0.391653 12 C -0.000055 0.000001 -0.000001 0.004457 -0.000032 -0.082153 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000950 0.000761 0.000918 0.000182 0.001784 -0.000055 2 H -0.000059 -0.000070 -0.000010 0.000000 0.000055 0.000001 3 H 0.000058 0.000056 0.000061 0.000003 0.002261 -0.000001 4 C -0.045499 -0.082153 0.000962 -0.000103 -0.049608 0.004457 5 H -0.000554 -0.000139 0.000209 0.001403 0.002211 -0.000032 6 C 0.382637 0.234683 -0.049123 -0.043482 0.391653 -0.082153 7 H 0.501026 -0.049123 0.003368 -0.001047 -0.022606 0.000962 8 C -0.049123 5.462819 0.382637 0.391653 -0.043482 0.273876 9 H 0.003368 0.382637 0.501026 -0.022606 -0.001047 -0.045499 10 H -0.001047 0.391653 -0.022606 0.499193 0.002813 -0.049608 11 H -0.022606 -0.043482 -0.001047 0.002813 0.499193 -0.000103 12 C 0.000962 0.273876 -0.045499 -0.049608 -0.000103 5.268772 13 H 0.000209 -0.040148 -0.000554 0.002211 0.001403 0.398242 14 C 0.000918 -0.080089 0.000950 0.001784 0.000182 0.544565 15 H -0.000010 0.002627 -0.000059 0.000055 0.000000 -0.051139 16 H 0.000061 -0.001949 0.000058 0.002261 0.000003 -0.054805 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000761 -0.000070 0.000056 7 H 0.000209 0.000918 -0.000010 0.000061 8 C -0.040148 -0.080089 0.002627 -0.001949 9 H -0.000554 0.000950 -0.000059 0.000058 10 H 0.002211 0.001784 0.000055 0.002261 11 H 0.001403 0.000182 0.000000 0.000003 12 C 0.398242 0.544565 -0.051139 -0.054805 13 H 0.459311 -0.040985 -0.002116 0.002310 14 C -0.040985 5.195561 0.396011 0.399802 15 H -0.002116 0.396011 0.466149 -0.021668 16 H 0.002310 0.399802 -0.021668 0.469532 Mulliken charges: 1 1 C -0.419406 2 H 0.210220 3 H 0.204341 4 C -0.207479 5 H 0.220286 6 C -0.451957 7 H 0.228708 8 C -0.451957 9 H 0.228708 10 H 0.215288 11 H 0.215288 12 C -0.207479 13 H 0.220286 14 C -0.419406 15 H 0.210220 16 H 0.204341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004846 4 C 0.012807 6 C -0.007962 8 C -0.007962 12 C 0.012807 14 C -0.004846 Electronic spatial extent (au): = 910.2902 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= -38.8995 YY= -36.1943 ZZ= -42.0920 XY= 0.0376 XZ= -1.6280 YZ= -0.2377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1624 YY= 2.8676 ZZ= -3.0301 XY= 0.0376 XZ= -1.6280 YZ= -0.2377 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= -1018.1808 YYYY= -93.2188 ZZZZ= -87.8247 XXXY= -3.8903 XXXZ= -36.2356 YYYX= 1.7272 YYYZ= -0.1280 ZZZX= -1.0241 ZZZY= -1.3270 XXYY= -183.2076 XXZZ= -217.8981 YYZZ= -33.4065 XXYZ= 1.2347 YYXZ= -0.6189 ZZXY= 0.2090 N-N= 2.130937715766D+02 E-N=-9.643628779055D+02 KE= 2.312833562537D+02 Symmetry AG KE= 1.171601195392D+02 Symmetry AU KE= 1.141232367145D+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 0.000012955 0.000009707 -0.000000692 2 1 -0.000000881 0.000000388 0.000001749 3 1 0.000000616 0.000000114 -0.000002344 4 6 -0.000027051 0.000004582 0.000001232 5 1 0.000000493 -0.000000188 0.000002660 6 6 -0.000052362 -0.000189912 -0.000003957 7 1 0.000003866 -0.000025086 0.000000055 8 6 0.000052362 0.000189912 0.000003957 9 1 -0.000003866 0.000025086 -0.000000055 10 1 -0.000031775 -0.000177400 0.000018141 11 1 0.000031775 0.000177400 -0.000018141 12 6 0.000027051 -0.000004582 -0.000001232 13 1 -0.000000493 0.000000188 -0.000002660 14 6 -0.000012955 -0.000009707 0.000000692 15 1 0.000000881 -0.000000388 -0.000001749 16 1 -0.000000616 -0.000000114 0.000002344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189912 RMS 0.000055269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177965 RMS 0.000031885 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27398 0.31461 0.31461 Eigenvalues --- 0.35331 0.35331 0.35456 0.35456 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62904 0.62904 RFO step: Lambda=-2.32924668D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013365 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.53D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R2 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R3 2.48714 0.00002 0.00000 0.00003 0.00003 2.48717 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85142 -0.00002 0.00000 -0.00006 -0.00006 2.85136 R6 2.05140 0.00001 0.00000 0.00002 0.00002 2.05142 R7 2.93473 -0.00004 0.00000 -0.00014 -0.00014 2.93458 R8 2.04941 0.00018 0.00000 0.00050 0.00050 2.04991 R9 2.05140 0.00001 0.00000 0.00002 0.00002 2.05142 R10 2.04941 0.00018 0.00000 0.00050 0.00050 2.04991 R11 2.85142 -0.00002 0.00000 -0.00006 -0.00006 2.85136 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48714 0.00002 0.00000 0.00003 0.00003 2.48717 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A2 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A3 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A4 2.08877 0.00000 0.00000 0.00001 0.00001 2.08878 A5 2.17835 0.00000 0.00000 -0.00001 -0.00001 2.17834 A6 2.01593 0.00000 0.00000 0.00000 0.00000 2.01593 A7 1.91949 -0.00001 0.00000 -0.00005 -0.00005 1.91944 A8 1.94334 0.00001 0.00000 0.00000 0.00000 1.94334 A9 1.91953 -0.00001 0.00000 -0.00017 -0.00017 1.91935 A10 1.89085 0.00000 0.00000 0.00005 0.00005 1.89090 A11 1.87976 0.00002 0.00000 0.00028 0.00028 1.88004 A12 1.90955 -0.00001 0.00000 -0.00010 -0.00010 1.90945 A13 1.89085 0.00000 0.00000 0.00005 0.00005 1.89090 A14 1.90955 -0.00001 0.00000 -0.00010 -0.00010 1.90945 A15 1.94334 0.00001 0.00000 0.00000 0.00000 1.94334 A16 1.87976 0.00002 0.00000 0.00028 0.00028 1.88004 A17 1.91949 -0.00001 0.00000 -0.00005 -0.00005 1.91944 A18 1.91953 -0.00001 0.00000 -0.00017 -0.00017 1.91935 A19 2.01593 0.00000 0.00000 0.00000 0.00000 2.01593 A20 2.17835 0.00000 0.00000 -0.00001 -0.00001 2.17834 A21 2.08877 0.00000 0.00000 0.00001 0.00001 2.08878 A22 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A23 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A24 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 D1 -0.00315 0.00000 0.00000 0.00003 0.00003 -0.00312 D2 -3.12583 0.00000 0.00000 -0.00011 -0.00011 -3.12594 D3 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14131 D4 0.01917 0.00000 0.00000 -0.00013 -0.00013 0.01905 D5 -2.18562 0.00000 0.00000 -0.00010 -0.00010 -2.18572 D6 2.00145 0.00000 0.00000 -0.00013 -0.00013 2.00132 D7 -0.11821 0.00001 0.00000 0.00011 0.00011 -0.11810 D8 0.97418 0.00000 0.00000 -0.00024 -0.00024 0.97394 D9 -1.12194 -0.00001 0.00000 -0.00027 -0.00027 -1.12220 D10 3.04158 0.00001 0.00000 -0.00002 -0.00002 3.04156 D11 -1.02864 0.00000 0.00000 -0.00003 -0.00003 -1.02867 D12 1.01612 0.00001 0.00000 0.00029 0.00029 1.01641 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 -1.09683 0.00002 0.00000 0.00031 0.00031 -1.09651 D16 1.02864 0.00000 0.00000 0.00003 0.00003 1.02867 D17 1.09683 -0.00002 0.00000 -0.00031 -0.00031 1.09651 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01612 -0.00001 0.00000 -0.00029 -0.00029 -1.01641 D20 1.12194 0.00001 0.00000 0.00027 0.00027 1.12220 D21 -2.00145 0.00000 0.00000 0.00013 0.00013 -2.00132 D22 -0.97418 0.00000 0.00000 0.00024 0.00024 -0.97394 D23 2.18562 0.00000 0.00000 0.00010 0.00010 2.18572 D24 -3.04158 -0.00001 0.00000 0.00002 0.00002 -3.04156 D25 0.11821 -0.00001 0.00000 -0.00011 -0.00011 0.11810 D26 3.12583 0.00000 0.00000 0.00011 0.00011 3.12594 D27 -0.01917 0.00000 0.00000 0.00013 0.00013 -0.01905 D28 0.00315 0.00000 0.00000 -0.00003 -0.00003 0.00312 D29 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14131 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.164611D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.553 -DE/DX = 0.0 ! ! R8 R(6,11) 1.0845 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0845 -DE/DX = 0.0002 ! ! R11 R(8,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8678 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.823 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6779 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.81 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.504 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9785 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.3452 -DE/DX = 0.0 ! ! A9 A(4,6,11) 109.9807 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.3377 -DE/DX = 0.0 ! ! A11 A(7,6,11) 107.7024 -DE/DX = 0.0 ! ! A12 A(8,6,11) 109.4091 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.3377 -DE/DX = 0.0 ! ! A14 A(6,8,10) 109.4091 -DE/DX = 0.0 ! ! A15 A(6,8,12) 111.3452 -DE/DX = 0.0 ! ! A16 A(9,8,10) 107.7024 -DE/DX = 0.0 ! ! A17 A(9,8,12) 109.9785 -DE/DX = 0.0 ! ! A18 A(10,8,12) 109.9807 -DE/DX = 0.0 ! ! A19 A(8,12,13) 115.504 -DE/DX = 0.0 ! ! A20 A(8,12,14) 124.81 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6779 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8678 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.823 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3089 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1805 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.0972 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9849 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0985 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2266 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 114.6749 -DE/DX = 0.0 ! ! D7 D(1,4,6,11) -6.7731 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8163 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.2822 -DE/DX = 0.0 ! ! D10 D(5,4,6,11) 174.2698 -DE/DX = 0.0 ! ! D11 D(4,6,8,9) -58.9369 -DE/DX = 0.0 ! ! D12 D(4,6,8,10) 58.2196 -DE/DX = 0.0 ! ! D13 D(4,6,8,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) -62.8435 -DE/DX = 0.0 ! ! D16 D(7,6,8,12) 58.9369 -DE/DX = 0.0 ! ! D17 D(11,6,8,9) 62.8435 -DE/DX = 0.0 ! ! D18 D(11,6,8,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,6,8,12) -58.2196 -DE/DX = 0.0 ! ! D20 D(6,8,12,13) 64.2822 -DE/DX = 0.0 ! ! D21 D(6,8,12,14) -114.6749 -DE/DX = 0.0 ! ! D22 D(9,8,12,13) -55.8163 -DE/DX = 0.0 ! ! D23 D(9,8,12,14) 125.2266 -DE/DX = 0.0 ! ! D24 D(10,8,12,13) -174.2698 -DE/DX = 0.0 ! ! D25 D(10,8,12,14) 6.7731 -DE/DX = 0.0 ! ! D26 D(8,12,14,15) 179.0972 -DE/DX = 0.0 ! ! D27 D(8,12,14,16) -1.0985 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1805 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956372 0.218799 -0.146582 2 1 0 3.872973 -0.274865 -0.407885 3 1 0 2.975178 1.293263 -0.154001 4 6 0 1.870246 -0.454129 0.169198 5 1 0 1.890195 -1.530872 0.165655 6 6 0 0.543964 0.169932 0.527420 7 1 0 0.210043 -0.197152 1.492913 8 6 0 -0.543964 -0.169932 -0.527420 9 1 0 -0.210043 0.197152 -1.492913 10 1 0 -0.649280 -1.246698 -0.602459 11 1 0 0.649280 1.246698 0.602459 12 6 0 -1.870246 0.454129 -0.169198 13 1 0 -1.890195 1.530872 -0.165655 14 6 0 -2.956372 -0.218799 0.146582 15 1 0 -3.872973 0.274865 0.407885 16 1 0 -2.975178 -1.293263 0.154001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.074654 1.824697 0.000000 4 C 1.316138 2.091907 2.092537 0.000000 5 H 2.072576 2.416177 3.042220 1.076934 0.000000 6 C 2.505270 3.486394 2.763514 1.508907 2.199079 7 H 3.225412 4.127485 3.546778 2.138816 2.522565 8 C 3.542386 4.419800 3.829457 2.528726 2.873611 9 H 3.440822 4.251012 3.624883 2.741238 3.185579 10 H 3.918703 4.629588 4.448506 2.751660 2.668274 11 H 2.634447 3.705151 2.446263 2.138056 3.073363 12 C 4.832404 5.794218 4.917571 3.864030 4.265357 13 H 5.021067 6.044292 4.871185 4.265357 4.876001 14 C 5.936158 6.852046 6.128618 4.832404 5.021067 15 H 6.852046 7.808160 6.946223 5.794218 6.044292 16 H 6.128618 6.946223 6.495515 4.917571 4.871185 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 C 1.552991 2.156621 0.000000 9 H 2.156621 3.040906 1.085556 0.000000 10 H 2.169631 2.496110 1.084502 1.752295 0.000000 11 H 1.084502 1.752295 2.169631 2.496110 3.058612 12 C 2.528726 2.741238 1.508907 2.138816 2.138056 13 H 2.873611 3.185579 2.199079 2.522565 3.073363 14 C 3.542386 3.440822 2.505270 3.225412 2.634447 15 H 4.419800 4.251012 3.486394 4.127485 3.705151 16 H 3.829457 3.624883 2.763514 3.546778 2.446263 11 12 13 14 15 11 H 0.000000 12 C 2.751660 0.000000 13 H 2.668274 1.076934 0.000000 14 C 3.918703 1.316138 2.072576 0.000000 15 H 4.629588 2.091907 2.416177 1.073378 0.000000 16 H 4.448506 2.092537 3.042220 1.074654 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956372 0.218799 -0.146582 2 1 0 3.872973 -0.274865 -0.407885 3 1 0 2.975178 1.293263 -0.154001 4 6 0 1.870246 -0.454129 0.169198 5 1 0 1.890195 -1.530872 0.165655 6 6 0 0.543964 0.169932 0.527420 7 1 0 0.210043 -0.197152 1.492913 8 6 0 -0.543964 -0.169932 -0.527420 9 1 0 -0.210043 0.197152 -1.492913 10 1 0 -0.649280 -1.246698 -0.602459 11 1 0 0.649280 1.246698 0.602459 12 6 0 -1.870246 0.454129 -0.169198 13 1 0 -1.890195 1.530872 -0.165655 14 6 0 -2.956372 -0.218799 0.146582 15 1 0 -3.872973 0.274865 0.407885 16 1 0 -2.975178 -1.293263 0.154001 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052038 1.3638054 1.3465946 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|KL1111|17-Mar-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,2.95637193,0.21879892,-0.14658212|H,3.87297295,-0.2 7486527,-0.40788469|H,2.9751779,1.29326292,-0.15400103|C,1.87024595,-0 .45412884,0.16919843|H,1.89019498,-1.53087184,0.16565535|C,0.54396392, 0.16993242,0.52741989|H,0.21004292,-0.19715177,1.49291319|C,-0.5439639 2,-0.16993242,-0.52741989|H,-0.21004292,0.19715177,-1.49291319|H,-0.64 928002,-1.24669757,-0.60245893|H,0.64928002,1.24669757,0.60245893|C,-1 .87024595,0.45412884,-0.16919843|H,-1.89019498,1.53087184,-0.16565535| C,-2.95637193,-0.21879892,0.14658212|H,-3.87297295,0.27486527,0.407884 69|H,-2.9751779,-1.29326292,0.15400103||Version=EM64W-G09RevD.01|State =1-AG|HF=-231.6925352|RMSD=4.110e-009|RMSF=5.527e-005|Dipole=0.,0.,0.| Quadrupole=0.1207714,2.1320059,-2.2527774,0.0279187,-1.2104051,-0.1767 015|PG=CI [X(C6H10)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" 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 14:39:56 2015.