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\ANTI ATTEMPT 2opt2.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 -0.38572 2.70761 0.36605 H -0.196 3.19849 -0.57106 H -0.38337 3.33235 1.23895 C -0.61294 1.41298 0.43857 H -0.80587 0.96135 1.3956 C -0.61294 0.47862 -0.74746 H -1.5156 -0.12374 -0.74238 H -0.6031 1.05837 -1.66408 C 0.61294 -0.47862 -0.74746 H 0.6031 -1.05837 -1.66408 H 1.5156 0.12374 -0.74238 C 0.61294 -1.41298 0.43857 H 0.80587 -0.96135 1.3956 C 0.38572 -2.70761 0.36605 H 0.196 -3.19849 -0.57106 H 0.38337 -3.33235 1.23895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 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) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5553 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2842 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.848 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8674 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5293 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4249 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0435 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.8658 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4552 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3874 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9502 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.2989 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7736 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7736 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.2989 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3874 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9502 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4552 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8658 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0435 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4249 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5293 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.848 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8674 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2842 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5452 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.036 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2134 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2055 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -129.8974 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -11.5273 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.4464 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 50.6654 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 169.0356 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -69.9908 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -174.9616 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -57.8803 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6743 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.4838 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.4349 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.8803 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -53.5975 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4838 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -174.9616 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -69.9908 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4464 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 169.0356 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -11.5273 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 50.6654 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.8974 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.036 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2055 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5452 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2134 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385724 2.707606 0.366054 2 1 0 -0.196002 3.198489 -0.571062 3 1 0 -0.383374 3.332346 1.238950 4 6 0 -0.612935 1.412979 0.438568 5 1 0 -0.805868 0.961352 1.395598 6 6 0 -0.612935 0.478621 -0.747460 7 1 0 -1.515602 -0.123742 -0.742379 8 1 0 -0.603104 1.058370 -1.664078 9 6 0 0.612935 -0.478621 -0.747460 10 1 0 0.603104 -1.058370 -1.664078 11 1 0 1.515602 0.123742 -0.742379 12 6 0 0.612935 -1.412979 0.438568 13 1 0 0.805868 -0.961352 1.395598 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074778 0.000000 3 H 1.073430 1.824601 0.000000 4 C 1.316413 2.093139 2.092195 0.000000 5 H 2.070238 3.040472 2.413432 1.075684 0.000000 6 C 2.501982 2.757287 3.484576 1.509863 2.205210 7 H 3.243729 3.578814 4.141515 2.137979 2.500419 8 H 2.624627 2.437319 3.694160 2.132361 3.067922 9 C 3.519840 3.769169 4.411567 2.547071 2.946052 10 H 4.391104 4.467002 5.355287 3.465175 3.927607 11 H 3.394115 3.523210 4.222193 2.754530 3.265235 12 C 4.240495 4.789506 4.914403 3.080389 2.926834 13 H 3.992631 4.709116 4.458102 2.926834 2.508881 14 C 5.469886 6.008207 6.150974 4.240495 3.992631 15 H 6.008207 6.408978 6.801737 4.789506 4.709116 16 H 6.150974 6.801737 6.708653 4.914403 4.458102 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555336 2.157924 2.163627 0.000000 10 H 2.163627 2.492383 2.436293 1.084617 0.000000 11 H 2.157924 3.041290 2.492383 1.085207 1.754870 12 C 2.547071 2.754530 3.465175 1.509863 2.132361 13 H 2.946052 3.265235 3.927607 2.205210 3.067922 14 C 3.519840 3.394115 4.391104 2.501982 2.624627 15 H 3.769169 3.523210 4.467002 2.757287 2.437319 16 H 4.411567 4.222193 5.355287 3.484576 3.694160 11 12 13 14 15 11 H 0.000000 12 C 2.137979 0.000000 13 H 2.500419 1.075684 0.000000 14 C 3.243729 1.316413 2.070238 0.000000 15 H 3.578814 2.093139 3.040472 1.074778 0.000000 16 H 4.141515 2.092195 2.413432 1.073430 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385724 2.707606 -0.366054 2 1 0 0.196002 3.198489 0.571062 3 1 0 0.383374 3.332346 -1.238950 4 6 0 0.612935 1.412979 -0.438568 5 1 0 0.805868 0.961352 -1.395598 6 6 0 0.612935 0.478621 0.747460 7 1 0 1.515602 -0.123742 0.742379 8 1 0 0.603104 1.058370 1.664078 9 6 0 -0.612935 -0.478621 0.747460 10 1 0 -0.603104 -1.058370 1.664078 11 1 0 -1.515602 0.123742 0.742379 12 6 0 -0.612935 -1.412979 -0.438568 13 1 0 -0.805868 -0.961352 -1.395598 14 6 0 -0.385724 -2.707606 -0.366054 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403530 1.6560780 1.5524575 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4643745748 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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530318 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47433 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196566 0.399739 0.396487 0.541304 -0.041790 -0.081029 2 H 0.399739 0.469886 -0.021691 -0.054866 0.002280 -0.001877 3 H 0.396487 -0.021691 0.466162 -0.051311 -0.001997 0.002588 4 C 0.541304 -0.054866 -0.051311 5.292893 0.398319 0.269588 5 H -0.041790 0.002280 -0.001997 0.398319 0.454064 -0.038307 6 C -0.081029 -0.001877 0.002588 0.269588 -0.038307 5.452897 7 H 0.001476 0.000056 -0.000060 -0.046037 -0.000701 0.382209 8 H 0.001131 0.002309 0.000060 -0.050719 0.002158 0.391622 9 C 0.000612 0.000052 -0.000067 -0.089710 -0.000602 0.249710 10 H -0.000035 -0.000002 0.000001 0.003775 -0.000032 -0.039380 11 H 0.001360 0.000085 -0.000012 -0.000136 0.000242 -0.048045 12 C 0.000114 0.000000 0.000002 0.000248 0.001725 -0.089710 13 H 0.000110 0.000000 -0.000002 0.001725 0.000279 -0.000602 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000612 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001476 0.001131 0.000612 -0.000035 0.001360 0.000114 2 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 3 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 4 C -0.046037 -0.050719 -0.089710 0.003775 -0.000136 0.000248 5 H -0.000701 0.002158 -0.000602 -0.000032 0.000242 0.001725 6 C 0.382209 0.391622 0.249710 -0.039380 -0.048045 -0.089710 7 H 0.503058 -0.022052 -0.048045 -0.000589 0.003404 -0.000136 8 H -0.022052 0.496368 -0.039380 -0.002240 -0.000589 0.003775 9 C -0.048045 -0.039380 5.452897 0.391622 0.382209 0.269588 10 H -0.000589 -0.002240 0.391622 0.496368 -0.022052 -0.050719 11 H 0.003404 -0.000589 0.382209 -0.022052 0.503058 -0.046037 12 C -0.000136 0.003775 0.269588 -0.050719 -0.046037 5.292893 13 H 0.000242 -0.000032 -0.038307 0.002158 -0.000701 0.398319 14 C 0.001360 -0.000035 -0.081029 0.001131 0.001476 0.541304 15 H 0.000085 -0.000002 -0.001877 0.002309 0.000056 -0.054866 16 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051311 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001725 0.000114 0.000000 0.000002 5 H 0.000279 0.000110 0.000000 -0.000002 6 C -0.000602 0.000612 0.000052 -0.000067 7 H 0.000242 0.001360 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038307 -0.081029 -0.001877 0.002588 10 H 0.002158 0.001131 0.002309 0.000060 11 H -0.000701 0.001476 0.000056 -0.000060 12 C 0.398319 0.541304 -0.054866 -0.051311 13 H 0.454064 -0.041790 0.002280 -0.001997 14 C -0.041790 5.196566 0.399739 0.396487 15 H 0.002280 0.399739 0.469886 -0.021691 16 H -0.001997 0.396487 -0.021691 0.466162 Mulliken charges: 1 1 C -0.416044 2 H 0.204029 3 H 0.209841 4 C -0.215187 5 H 0.224254 6 C -0.450262 7 H 0.225743 8 H 0.217626 9 C -0.450262 10 H 0.217626 11 H 0.225743 12 C -0.215187 13 H 0.224254 14 C -0.416044 15 H 0.204029 16 H 0.209841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002175 4 C 0.009067 6 C -0.006892 9 C -0.006892 12 C 0.009067 14 C -0.002175 Electronic spatial extent (au): = 815.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3093 YY= -38.0562 ZZ= -36.5637 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3329 YY= 0.9202 ZZ= 2.4127 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9077 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0954 XYZ= -1.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5001 YYYY= -798.1500 ZZZZ= -147.2624 XXXY= -97.9755 XXXZ= 0.0000 YYYX= -93.9831 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0535 XXZZ= -48.6104 YYZZ= -150.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.3214 N-N= 2.164643745748D+02 E-N=-9.711156596929D+02 KE= 2.312814712776D+02 Symmetry A KE= 1.167039097810D+02 Symmetry B KE= 1.145775614966D+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 -0.000035515 0.000010211 -0.000010207 2 1 0.000012750 -0.000000163 0.000002151 3 1 0.000005334 0.000000322 0.000000602 4 6 0.000051529 0.000006338 -0.000001367 5 1 -0.000015042 -0.000009878 -0.000011748 6 6 -0.000007276 -0.000051249 0.000017692 7 1 -0.000017799 0.000002136 -0.000007008 8 1 0.000002282 0.000010518 0.000009885 9 6 0.000007276 0.000051249 0.000017692 10 1 -0.000002282 -0.000010518 0.000009885 11 1 0.000017799 -0.000002136 -0.000007008 12 6 -0.000051529 -0.000006338 -0.000001367 13 1 0.000015042 0.000009878 -0.000011748 14 6 0.000035515 -0.000010211 -0.000010207 15 1 -0.000012750 0.000000163 0.000002151 16 1 -0.000005334 -0.000000322 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051529 RMS 0.000018710 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 0.000017619 RMS 0.000008475 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 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09233 0.09233 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27202 0.31364 0.31364 Eigenvalues --- 0.35372 0.35372 0.35442 0.35442 0.36521 Eigenvalues --- 0.36521 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62834 0.62834 RFO step: Lambda=-1.02107654D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036533 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.35D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48766 0.00001 0.00000 0.00001 0.00001 2.48767 R4 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03274 R5 2.85323 -0.00001 0.00000 -0.00004 -0.00004 2.85319 R6 2.05074 0.00001 0.00000 0.00004 0.00004 2.05078 R7 2.04963 0.00000 0.00000 -0.00001 -0.00001 2.04962 R8 2.93916 -0.00002 0.00000 -0.00006 -0.00006 2.93910 R9 2.04963 0.00000 0.00000 -0.00001 -0.00001 2.04962 R10 2.05074 0.00001 0.00000 0.00004 0.00004 2.05078 R11 2.85323 -0.00001 0.00000 -0.00004 -0.00004 2.85319 R12 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03274 R13 2.48766 0.00001 0.00000 0.00001 0.00001 2.48767 R14 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 A2 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08618 0.00001 0.00000 0.00009 0.00009 2.08627 A5 2.17162 0.00000 0.00000 0.00002 0.00002 2.17164 A6 2.02534 -0.00002 0.00000 -0.00011 -0.00011 2.02524 A7 1.91752 0.00000 0.00000 0.00008 0.00008 1.91760 A8 1.91035 -0.00001 0.00000 -0.00020 -0.00020 1.91015 A9 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A10 1.88409 0.00000 0.00000 -0.00001 -0.00001 1.88407 A11 1.89017 0.00001 0.00000 0.00019 0.00019 1.89037 A12 1.89846 0.00000 0.00000 -0.00006 -0.00006 1.89840 A13 1.89846 0.00000 0.00000 -0.00006 -0.00006 1.89840 A14 1.89017 0.00001 0.00000 0.00019 0.00019 1.89037 A15 1.96153 0.00000 0.00000 0.00000 0.00000 1.96153 A16 1.88409 0.00000 0.00000 -0.00001 -0.00001 1.88407 A17 1.91035 -0.00001 0.00000 -0.00020 -0.00020 1.91015 A18 1.91752 0.00000 0.00000 0.00008 0.00008 1.91760 A19 2.02534 -0.00002 0.00000 -0.00011 -0.00011 2.02524 A20 2.17162 0.00000 0.00000 0.00002 0.00002 2.17164 A21 2.08618 0.00001 0.00000 0.00009 0.00009 2.08627 A22 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 D1 -3.13365 -0.00001 0.00000 -0.00001 -0.00001 -3.13366 D2 0.01808 -0.00002 0.00000 -0.00068 -0.00068 0.01740 D3 0.00372 0.00001 0.00000 0.00048 0.00048 0.00420 D4 -3.12773 0.00000 0.00000 -0.00020 -0.00020 -3.12792 D5 -2.26714 0.00001 0.00000 0.00021 0.00021 -2.26693 D6 -0.20119 0.00000 0.00000 0.00012 0.00012 -0.20107 D7 1.91020 0.00000 0.00000 -0.00009 -0.00009 1.91011 D8 0.88428 0.00000 0.00000 -0.00045 -0.00045 0.88383 D9 2.95023 -0.00001 0.00000 -0.00054 -0.00054 2.94969 D10 -1.22157 -0.00001 0.00000 -0.00075 -0.00075 -1.22232 D11 -3.05366 0.00000 0.00000 -0.00030 -0.00030 -3.05395 D12 -1.01020 0.00001 0.00000 -0.00024 -0.00024 -1.01044 D13 1.11133 0.00001 0.00000 0.00000 0.00000 1.11132 D14 1.10800 -0.00001 0.00000 -0.00053 -0.00053 1.10747 D15 -3.13173 0.00000 0.00000 -0.00047 -0.00047 -3.13220 D16 -1.01020 0.00001 0.00000 -0.00024 -0.00024 -1.01044 D17 -0.93545 -0.00001 0.00000 -0.00059 -0.00059 -0.93604 D18 1.10800 -0.00001 0.00000 -0.00053 -0.00053 1.10747 D19 -3.05366 0.00000 0.00000 -0.00030 -0.00030 -3.05395 D20 -1.22157 -0.00001 0.00000 -0.00075 -0.00075 -1.22232 D21 1.91020 0.00000 0.00000 -0.00009 -0.00009 1.91011 D22 2.95023 -0.00001 0.00000 -0.00054 -0.00054 2.94969 D23 -0.20119 0.00000 0.00000 0.00012 0.00012 -0.20107 D24 0.88428 0.00000 0.00000 -0.00045 -0.00045 0.88383 D25 -2.26714 0.00001 0.00000 0.00021 0.00021 -2.26693 D26 0.01808 -0.00002 0.00000 -0.00068 -0.00068 0.01740 D27 -3.12773 0.00000 0.00000 -0.00020 -0.00020 -3.12792 D28 -3.13365 -0.00001 0.00000 -0.00001 -0.00001 -3.13366 D29 0.00372 0.00001 0.00000 0.00048 0.00048 0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-5.105307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -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) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2842 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.848 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8674 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5293 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4249 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0435 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8658 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4552 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3874 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9502 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2989 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7736 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7736 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.2989 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3874 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9502 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4552 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8658 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0435 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4249 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5293 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.848 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2842 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5452 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.036 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2134 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2055 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.8974 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.5273 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4464 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6654 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0356 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -69.9908 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -174.9616 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.8803 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6743 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4838 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4349 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.8803 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.5975 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4838 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9616 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -69.9908 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4464 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 169.0356 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5273 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6654 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.8974 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.036 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2055 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5452 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385724 2.707606 0.366054 2 1 0 -0.196002 3.198489 -0.571062 3 1 0 -0.383374 3.332346 1.238950 4 6 0 -0.612935 1.412979 0.438568 5 1 0 -0.805868 0.961352 1.395598 6 6 0 -0.612935 0.478621 -0.747460 7 1 0 -1.515602 -0.123742 -0.742379 8 1 0 -0.603104 1.058370 -1.664078 9 6 0 0.612935 -0.478621 -0.747460 10 1 0 0.603104 -1.058370 -1.664078 11 1 0 1.515602 0.123742 -0.742379 12 6 0 0.612935 -1.412979 0.438568 13 1 0 0.805868 -0.961352 1.395598 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074778 0.000000 3 H 1.073430 1.824601 0.000000 4 C 1.316413 2.093139 2.092195 0.000000 5 H 2.070238 3.040472 2.413432 1.075684 0.000000 6 C 2.501982 2.757287 3.484576 1.509863 2.205210 7 H 3.243729 3.578814 4.141515 2.137979 2.500419 8 H 2.624627 2.437319 3.694160 2.132361 3.067922 9 C 3.519840 3.769169 4.411567 2.547071 2.946052 10 H 4.391104 4.467002 5.355287 3.465175 3.927607 11 H 3.394115 3.523210 4.222193 2.754530 3.265235 12 C 4.240495 4.789506 4.914403 3.080389 2.926834 13 H 3.992631 4.709116 4.458102 2.926834 2.508881 14 C 5.469886 6.008207 6.150974 4.240495 3.992631 15 H 6.008207 6.408978 6.801737 4.789506 4.709116 16 H 6.150974 6.801737 6.708653 4.914403 4.458102 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555336 2.157924 2.163627 0.000000 10 H 2.163627 2.492383 2.436293 1.084617 0.000000 11 H 2.157924 3.041290 2.492383 1.085207 1.754870 12 C 2.547071 2.754530 3.465175 1.509863 2.132361 13 H 2.946052 3.265235 3.927607 2.205210 3.067922 14 C 3.519840 3.394115 4.391104 2.501982 2.624627 15 H 3.769169 3.523210 4.467002 2.757287 2.437319 16 H 4.411567 4.222193 5.355287 3.484576 3.694160 11 12 13 14 15 11 H 0.000000 12 C 2.137979 0.000000 13 H 2.500419 1.075684 0.000000 14 C 3.243729 1.316413 2.070238 0.000000 15 H 3.578814 2.093139 3.040472 1.074778 0.000000 16 H 4.141515 2.092195 2.413432 1.073430 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385724 2.707606 -0.366054 2 1 0 0.196002 3.198489 0.571062 3 1 0 0.383374 3.332346 -1.238950 4 6 0 0.612935 1.412979 -0.438568 5 1 0 0.805868 0.961352 -1.395598 6 6 0 0.612935 0.478621 0.747460 7 1 0 1.515602 -0.123742 0.742379 8 1 0 0.603104 1.058370 1.664078 9 6 0 -0.612935 -0.478621 0.747460 10 1 0 -0.603104 -1.058370 1.664078 11 1 0 -1.515602 0.123742 0.742379 12 6 0 -0.612935 -1.412979 -0.438568 13 1 0 -0.805868 -0.961352 -1.395598 14 6 0 -0.385724 -2.707606 -0.366054 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403530 1.6560780 1.5524575 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,-0.3 85724,2.707606,0.366054|H,-0.196002,3.198489,-0.571062|H,-0.383374,3.3 32346,1.23895|C,-0.612935,1.412979,0.438568|H,-0.805868,0.961352,1.395 598|C,-0.612935,0.478621,-0.74746|H,-1.515602,-0.123742,-0.742379|H,-0 .603104,1.05837,-1.664078|C,0.612935,-0.478621,-0.74746|H,0.603104,-1. 05837,-1.664078|H,1.515602,0.123742,-0.742379|C,0.612935,-1.412979,0.4 38568|H,0.805868,-0.961352,1.395598|C,0.385724,-2.707606,0.366054|H,0. 196002,-3.198489,-0.571062|H,0.383374,-3.332346,1.23895||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6915303|RMSD=4.750e-009|RMSF=1.871e-005| Dipole=0.,0.,-0.0503898|Quadrupole=-2.4779442,0.6841488,1.7937954,1.05 83436,0.,0.|PG=C02 [X(C6H10)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:28:23 2013.