Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8536. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ IRC\boat\method 1.chk Default route: MaxDisk=10GB --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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 0.17452 1.0157 2.12379 C -0.44302 0.09595 1.41371 C 0.23616 -1.09936 0.78852 C 0.23616 -1.09936 -0.78852 C -0.44302 0.09595 -1.41371 C 0.17452 1.0157 -2.12379 H -0.35142 1.84605 2.55508 H -1.50518 0.17046 1.2601 H -1.50518 0.17046 -1.2601 H 1.23395 0.97926 -2.30047 H -0.35142 1.84605 -2.55508 H 1.23395 0.97926 2.30047 H -0.25376 -2.00239 1.13793 H 1.26152 -1.13967 1.13524 H 1.26152 -1.13967 -1.13524 H -0.25376 -2.00239 -1.13793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3159 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,12) 1.0747 estimate D2E/DX2 ! ! R4 R(2,3) 1.5103 estimate D2E/DX2 ! ! R5 R(2,8) 1.0758 estimate D2E/DX2 ! ! R6 R(3,4) 1.577 estimate D2E/DX2 ! ! R7 R(3,13) 1.0852 estimate D2E/DX2 ! ! R8 R(3,14) 1.0831 estimate D2E/DX2 ! ! R9 R(4,5) 1.5103 estimate D2E/DX2 ! ! R10 R(4,15) 1.0831 estimate D2E/DX2 ! ! R11 R(4,16) 1.0852 estimate D2E/DX2 ! ! R12 R(5,6) 1.3159 estimate D2E/DX2 ! ! R13 R(5,9) 1.0758 estimate D2E/DX2 ! ! R14 R(6,10) 1.0747 estimate D2E/DX2 ! ! R15 R(6,11) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8431 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.8475 estimate D2E/DX2 ! ! A3 A(7,1,12) 116.3089 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4393 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.4721 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.0859 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.4535 estimate D2E/DX2 ! ! A8 A(2,3,13) 108.8024 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.8241 estimate D2E/DX2 ! ! A10 A(4,3,13) 108.7831 estimate D2E/DX2 ! ! A11 A(4,3,14) 108.6693 estimate D2E/DX2 ! ! A12 A(13,3,14) 107.0583 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.4535 estimate D2E/DX2 ! ! A14 A(3,4,15) 108.6693 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.7831 estimate D2E/DX2 ! ! A16 A(5,4,15) 108.8241 estimate D2E/DX2 ! ! A17 A(5,4,16) 108.8024 estimate D2E/DX2 ! ! A18 A(15,4,16) 107.0583 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.4393 estimate D2E/DX2 ! ! A20 A(4,5,9) 116.0859 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.4721 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.8475 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.8431 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.3089 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.5892 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -0.214 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.6742 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.9507 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.0143 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 124.0826 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 7.7579 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 66.5914 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -55.3117 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -171.6364 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 121.8569 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -121.9136 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 121.9136 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -116.2295 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -121.8569 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 116.2295 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.0143 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -66.5914 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -7.7579 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 171.6364 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -124.0826 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 55.3117 estimate D2E/DX2 ! ! D26 D(4,5,6,10) -0.6742 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 179.5892 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.9507 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 0.214 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 0.174519 1.015698 2.123794 2 6 0 -0.443024 0.095951 1.413708 3 6 0 0.236160 -1.099362 0.788524 4 6 0 0.236160 -1.099362 -0.788524 5 6 0 -0.443024 0.095951 -1.413708 6 6 0 0.174519 1.015698 -2.123794 7 1 0 -0.351415 1.846045 2.555080 8 1 0 -1.505179 0.170457 1.260101 9 1 0 -1.505179 0.170457 -1.260101 10 1 0 1.233951 0.979257 -2.300474 11 1 0 -0.351415 1.846045 -2.555080 12 1 0 1.233951 0.979257 2.300474 13 1 0 -0.253755 -2.002392 1.137929 14 1 0 1.261518 -1.139673 1.135244 15 1 0 1.261518 -1.139673 -1.135244 16 1 0 -0.253755 -2.002392 -1.137929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315871 0.000000 3 C 2.502044 1.510271 0.000000 4 C 3.599844 2.596130 1.577048 0.000000 5 C 3.706914 2.827416 2.596130 1.510271 0.000000 6 C 4.247588 3.706914 3.599844 2.502044 1.315871 7 H 1.073355 2.091399 3.484449 4.494480 4.338490 8 H 2.069247 1.075788 2.206147 2.973477 2.878016 9 H 3.871248 2.878016 2.973477 2.206147 1.075788 10 H 4.549491 4.169847 3.854627 2.757215 2.092565 11 H 4.780998 4.338490 4.494480 3.484449 2.091399 12 H 1.074681 2.092565 2.757215 3.854627 4.169847 13 H 3.203781 2.124834 1.085156 2.183278 3.309036 14 H 2.608529 2.123622 1.083143 2.180337 3.305962 15 H 4.055677 3.305962 2.180337 1.083143 2.123622 16 H 4.464429 3.309036 2.183278 1.085156 2.124834 6 7 8 9 10 6 C 0.000000 7 H 4.780998 0.000000 8 H 3.871248 2.411584 0.000000 9 H 2.069247 4.323699 2.520202 0.000000 10 H 1.074681 5.180841 4.564503 3.039633 0.000000 11 H 1.073355 5.110160 4.323699 2.411584 1.824700 12 H 4.549491 1.824700 3.039633 4.564503 4.600948 13 H 4.464429 4.102234 2.510430 3.469565 4.788122 14 H 4.055677 3.678587 3.063763 3.886995 4.036680 15 H 2.608529 5.013438 3.886995 3.063763 2.418343 16 H 3.203781 5.334634 3.469565 2.510430 3.529166 11 12 13 14 15 11 H 0.000000 12 H 5.180841 0.000000 13 H 5.334634 3.529166 0.000000 14 H 5.013438 2.418343 1.743658 0.000000 15 H 3.678587 4.036680 2.864900 2.270488 0.000000 16 H 4.102234 4.788122 2.275858 2.864900 1.743658 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195823 -1.013579 2.123794 2 6 0 0.448252 -0.112213 1.413708 3 6 0 -0.195823 1.102379 0.788524 4 6 0 -0.195823 1.102379 -0.788524 5 6 0 0.448252 -0.112213 -1.413708 6 6 0 -0.195823 -1.013579 -2.123794 7 1 0 0.305699 -1.858895 2.555080 8 1 0 1.507786 -0.217629 1.260101 9 1 0 1.507786 -0.217629 -1.260101 10 1 0 -1.253743 -0.946291 -2.300474 11 1 0 0.305699 -1.858895 -2.555080 12 1 0 -1.253743 -0.946291 2.300474 13 1 0 0.320191 1.990753 1.137929 14 1 0 -1.219571 1.172543 1.135244 15 1 0 -1.219571 1.172543 -1.135244 16 1 0 0.320191 1.990753 -1.137929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5202926 2.2862444 1.8228493 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 A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0731513963 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= 5.91D-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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") The electronic state 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) = -231.682981309 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04762 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58393 -0.56072 -0.52347 -0.49381 -0.48185 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35630 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31034 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41160 0.43270 0.45873 0.46654 0.58320 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84212 0.92865 0.94560 Alpha virt. eigenvalues -- 0.95152 0.97933 1.01068 1.02260 1.08170 Alpha virt. eigenvalues -- 1.08319 1.09250 1.10226 1.12332 1.13235 Alpha virt. eigenvalues -- 1.17161 1.20483 1.26890 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34801 1.35832 1.37640 1.40092 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59530 1.69065 1.69495 Alpha virt. eigenvalues -- 1.76722 1.92582 1.95781 2.14928 2.25504 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187929 0.548940 -0.080677 0.001234 0.000078 -0.000279 2 C 0.548940 5.266312 0.273402 -0.066238 -0.016522 0.000078 3 C -0.080677 0.273402 5.449934 0.219589 -0.066238 0.001234 4 C 0.001234 -0.066238 0.219589 5.449934 0.273402 -0.080677 5 C 0.000078 -0.016522 -0.066238 0.273402 5.266312 0.548940 6 C -0.000279 0.000078 0.001234 -0.080677 0.548940 5.187929 7 H 0.395934 -0.051075 0.002687 -0.000069 0.000017 0.000007 8 H -0.040925 0.399457 -0.040297 0.000131 0.000221 -0.000010 9 H -0.000010 0.000221 0.000131 -0.040297 0.399457 -0.040925 10 H -0.000009 0.000029 0.000013 -0.001809 -0.055099 0.400191 11 H 0.000007 0.000017 -0.000069 0.002687 -0.051075 0.395934 12 H 0.400191 -0.055099 -0.001809 0.000013 0.000029 -0.000009 13 H 0.001227 -0.049891 0.387063 -0.044976 0.002763 -0.000032 14 H 0.001106 -0.051180 0.394154 -0.038856 0.002677 0.000000 15 H 0.000000 0.002677 -0.038856 0.394154 -0.051180 0.001106 16 H -0.000032 0.002763 -0.044976 0.387063 -0.049891 0.001227 7 8 9 10 11 12 1 C 0.395934 -0.040925 -0.000010 -0.000009 0.000007 0.400191 2 C -0.051075 0.399457 0.000221 0.000029 0.000017 -0.055099 3 C 0.002687 -0.040297 0.000131 0.000013 -0.000069 -0.001809 4 C -0.000069 0.000131 -0.040297 -0.001809 0.002687 0.000013 5 C 0.000017 0.000221 0.399457 -0.055099 -0.051075 0.000029 6 C 0.000007 -0.000010 -0.040925 0.400191 0.395934 -0.000009 7 H 0.468128 -0.002069 -0.000002 0.000000 0.000000 -0.021811 8 H -0.002069 0.460228 0.000980 0.000001 -0.000002 0.002321 9 H -0.000002 0.000980 0.460228 0.002321 -0.002069 0.000001 10 H 0.000000 0.000001 0.002321 0.471031 -0.021811 0.000000 11 H 0.000000 -0.000002 -0.002069 -0.021811 0.468128 0.000000 12 H -0.021811 0.002321 0.000001 0.000000 0.000000 0.471031 13 H -0.000067 -0.000748 0.000056 -0.000001 0.000001 0.000063 14 H 0.000066 0.002234 -0.000009 -0.000005 0.000001 0.002441 15 H 0.000001 -0.000009 0.002234 0.002441 0.000066 -0.000005 16 H 0.000001 0.000056 -0.000748 0.000063 -0.000067 -0.000001 13 14 15 16 1 C 0.001227 0.001106 0.000000 -0.000032 2 C -0.049891 -0.051180 0.002677 0.002763 3 C 0.387063 0.394154 -0.038856 -0.044976 4 C -0.044976 -0.038856 0.394154 0.387063 5 C 0.002763 0.002677 -0.051180 -0.049891 6 C -0.000032 0.000000 0.001106 0.001227 7 H -0.000067 0.000066 0.000001 0.000001 8 H -0.000748 0.002234 -0.000009 0.000056 9 H 0.000056 -0.000009 0.002234 -0.000748 10 H -0.000001 -0.000005 0.002441 0.000063 11 H 0.000001 0.000001 0.000066 -0.000067 12 H 0.000063 0.002441 -0.000005 -0.000001 13 H 0.508362 -0.024084 0.001904 -0.003544 14 H -0.024084 0.491358 -0.004466 0.001904 15 H 0.001904 -0.004466 0.491358 -0.024084 16 H -0.003544 0.001904 -0.024084 0.508362 Mulliken charges: 1 1 C -0.414713 2 C -0.203893 3 C -0.455286 4 C -0.455286 5 C -0.203893 6 C -0.414713 7 H 0.208255 8 H 0.218430 9 H 0.218430 10 H 0.202643 11 H 0.208255 12 H 0.202643 13 H 0.221906 14 H 0.222658 15 H 0.222658 16 H 0.221906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003816 2 C 0.014538 3 C -0.010722 4 C -0.010722 5 C 0.014538 6 C -0.003816 Electronic spatial extent (au): = 723.8533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0638 Y= 0.3503 Z= 0.0000 Tot= 0.3560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3455 YY= -38.2170 ZZ= -41.7801 XY= -0.3316 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4353 YY= 0.5639 ZZ= -2.9992 XY= -0.3316 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4573 YYY= 0.4370 ZZZ= 0.0000 XYY= 1.7716 XXY= -0.5891 XXZ= 0.0000 XZZ= -3.6252 YZZ= -7.4731 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6308 YYYY= -261.2043 ZZZZ= -685.2099 XXXY= 3.3734 XXXZ= 0.0000 YYYX= 3.9971 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6170 XXZZ= -115.8773 YYZZ= -134.9185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7255 N-N= 2.190731513963D+02 E-N=-9.764121689562D+02 KE= 2.312658139956D+02 Symmetry A' KE= 1.162207029015D+02 Symmetry A" KE= 1.150451110940D+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 -0.000107328 -0.000294887 0.000134919 2 6 0.000108590 0.000243814 0.000186153 3 6 0.000023614 0.000069742 0.000005687 4 6 0.000023614 0.000069742 -0.000005687 5 6 0.000108590 0.000243814 -0.000186153 6 6 -0.000107328 -0.000294887 -0.000134919 7 1 -0.000009636 -0.000020642 0.000018644 8 1 0.000090549 0.000033084 0.000020367 9 1 0.000090549 0.000033084 -0.000020367 10 1 -0.000106708 -0.000040758 -0.000002508 11 1 -0.000009636 -0.000020642 -0.000018644 12 1 -0.000106708 -0.000040758 0.000002508 13 1 0.000000720 0.000006198 -0.000001588 14 1 0.000000199 0.000003449 -0.000001135 15 1 0.000000199 0.000003449 0.000001135 16 1 0.000000720 0.000006198 0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294887 RMS 0.000102410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032763 RMS 0.000240519 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 0.00630 0.00630 0.01698 0.01698 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.03870 Eigenvalues --- 0.03870 0.05345 0.05345 0.09612 0.09612 Eigenvalues --- 0.13011 0.13011 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.25474 0.31323 0.31323 Eigenvalues --- 0.35378 0.35378 0.35617 0.35617 0.36508 Eigenvalues --- 0.36508 0.36645 0.36645 0.36809 0.36809 Eigenvalues --- 0.62971 0.62971 RFO step: Lambda=-6.26447948D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02844725 RMS(Int)= 0.00018112 Iteration 2 RMS(Cart)= 0.00030423 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000430 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48664 -0.00027 0.00000 -0.00043 -0.00043 2.48621 R2 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R3 2.03085 -0.00010 0.00000 -0.00028 -0.00028 2.03057 R4 2.85400 0.00010 0.00000 0.00031 0.00031 2.85431 R5 2.03294 -0.00009 0.00000 -0.00025 -0.00025 2.03270 R6 2.98019 0.00037 0.00000 0.00143 0.00143 2.98162 R7 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 R8 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R9 2.85400 0.00010 0.00000 0.00031 0.00031 2.85431 R10 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R11 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 R12 2.48664 -0.00027 0.00000 -0.00043 -0.00043 2.48621 R13 2.03294 -0.00009 0.00000 -0.00025 -0.00025 2.03270 R14 2.03085 -0.00010 0.00000 -0.00028 -0.00028 2.03057 R15 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 A1 2.12656 0.00001 0.00000 0.00005 0.00005 2.12661 A2 2.12664 -0.00003 0.00000 -0.00019 -0.00019 2.12645 A3 2.02997 0.00002 0.00000 0.00015 0.00015 2.03012 A4 2.17187 0.00002 0.00000 0.00008 0.00007 2.17194 A5 2.08518 -0.00005 0.00000 -0.00032 -0.00034 2.08485 A6 2.02608 0.00003 0.00000 0.00017 0.00016 2.02624 A7 1.99759 0.00103 0.00000 0.00510 0.00510 2.00269 A8 1.89896 -0.00031 0.00000 -0.00229 -0.00229 1.89667 A9 1.89934 -0.00032 0.00000 0.00001 0.00000 1.89934 A10 1.89862 -0.00042 0.00000 -0.00321 -0.00321 1.89541 A11 1.89664 -0.00015 0.00000 0.00092 0.00091 1.89755 A12 1.86852 0.00013 0.00000 -0.00088 -0.00088 1.86764 A13 1.99759 0.00103 0.00000 0.00510 0.00510 2.00269 A14 1.89664 -0.00015 0.00000 0.00092 0.00091 1.89755 A15 1.89862 -0.00042 0.00000 -0.00321 -0.00321 1.89541 A16 1.89934 -0.00032 0.00000 0.00001 0.00000 1.89934 A17 1.89896 -0.00031 0.00000 -0.00229 -0.00229 1.89667 A18 1.86852 0.00013 0.00000 -0.00088 -0.00088 1.86764 A19 2.17187 0.00002 0.00000 0.00008 0.00007 2.17194 A20 2.02608 0.00003 0.00000 0.00017 0.00016 2.02624 A21 2.08518 -0.00005 0.00000 -0.00032 -0.00034 2.08485 A22 2.12664 -0.00003 0.00000 -0.00019 -0.00019 2.12645 A23 2.12656 0.00001 0.00000 0.00005 0.00005 2.12661 A24 2.02997 0.00002 0.00000 0.00015 0.00015 2.03012 D1 -3.13442 0.00010 0.00000 0.00519 0.00519 -3.12923 D2 -0.00374 -0.00005 0.00000 -0.00369 -0.00369 -0.00742 D3 0.01177 0.00004 0.00000 0.00335 0.00335 0.01511 D4 -3.14073 -0.00011 0.00000 -0.00553 -0.00553 3.13692 D5 -1.98993 -0.00033 0.00000 -0.02838 -0.02838 -2.01831 D6 2.16565 -0.00025 0.00000 -0.02600 -0.02600 2.13965 D7 0.13540 -0.00006 0.00000 -0.02370 -0.02370 0.11170 D8 1.16224 -0.00018 0.00000 -0.01977 -0.01977 1.14247 D9 -0.96537 -0.00010 0.00000 -0.01739 -0.01739 -0.98276 D10 -2.99562 0.00009 0.00000 -0.01509 -0.01508 -3.01070 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12680 0.00017 0.00000 0.00418 0.00418 2.13098 D13 -2.12779 0.00002 0.00000 0.00188 0.00188 -2.12591 D14 2.12779 -0.00002 0.00000 -0.00188 -0.00188 2.12591 D15 -2.02859 0.00016 0.00000 0.00229 0.00230 -2.02629 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12680 -0.00017 0.00000 -0.00418 -0.00418 -2.13098 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02859 -0.00016 0.00000 -0.00229 -0.00230 2.02629 D20 1.98993 0.00033 0.00000 0.02838 0.02838 2.01831 D21 -1.16224 0.00018 0.00000 0.01977 0.01977 -1.14247 D22 -0.13540 0.00006 0.00000 0.02370 0.02370 -0.11170 D23 2.99562 -0.00009 0.00000 0.01509 0.01508 3.01070 D24 -2.16565 0.00025 0.00000 0.02600 0.02600 -2.13965 D25 0.96537 0.00010 0.00000 0.01739 0.01739 0.98276 D26 -0.01177 -0.00004 0.00000 -0.00335 -0.00335 -0.01511 D27 3.13442 -0.00010 0.00000 -0.00519 -0.00519 3.12923 D28 3.14073 0.00011 0.00000 0.00553 0.00553 -3.13692 D29 0.00374 0.00005 0.00000 0.00369 0.00369 0.00742 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.100040 0.001800 NO RMS Displacement 0.028390 0.001200 NO Predicted change in Energy=-3.153683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170414 1.004056 2.159031 2 6 0 -0.440906 0.102526 1.421161 3 6 0 0.239905 -1.088342 0.788904 4 6 0 0.239905 -1.088342 -0.788904 5 6 0 -0.440906 0.102526 -1.421161 6 6 0 0.170414 1.004056 -2.159031 7 1 0 -0.357393 1.829181 2.597970 8 1 0 -1.500401 0.185238 1.254826 9 1 0 -1.500401 0.185238 -1.254826 10 1 0 1.226137 0.956264 -2.353413 11 1 0 -0.357393 1.829181 -2.597970 12 1 0 1.226137 0.956264 2.353413 13 1 0 -0.249862 -1.992712 1.135008 14 1 0 1.264883 -1.130228 1.136558 15 1 0 1.264883 -1.130228 -1.136558 16 1 0 -0.249862 -1.992712 -1.135008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315644 0.000000 3 C 2.502041 1.510437 0.000000 4 C 3.615699 2.601165 1.577807 0.000000 5 C 3.742225 2.842323 2.601165 1.510437 0.000000 6 C 4.318062 3.742225 3.615699 2.502041 1.315644 7 H 1.073349 2.091217 3.484455 4.509946 4.375126 8 H 2.068737 1.075657 2.206299 2.971112 2.879285 9 H 3.887995 2.879285 2.971112 2.206299 1.075657 10 H 4.634543 4.213705 3.876496 2.756947 2.092126 11 H 4.856796 4.375126 4.509946 3.484455 2.091217 12 H 1.074532 2.092126 2.756947 3.876496 4.213705 13 H 3.194663 2.123300 1.085147 2.181557 3.310668 14 H 2.607390 2.123770 1.083143 2.181682 3.312300 15 H 4.076020 3.312300 2.181682 1.083143 2.123770 16 H 4.473024 3.310668 2.181557 1.085147 2.123300 6 7 8 9 10 6 C 0.000000 7 H 4.856796 0.000000 8 H 3.887995 2.411026 0.000000 9 H 2.068737 4.342010 2.509652 0.000000 10 H 1.074532 5.271218 4.587796 3.038977 0.000000 11 H 1.073349 5.195939 4.342010 2.411026 1.824653 12 H 4.634543 1.824653 3.038977 4.587796 4.706826 13 H 4.473024 4.093737 2.514293 3.466788 4.800428 14 H 4.076020 3.677717 3.064512 3.885353 4.066307 15 H 2.607390 5.033546 3.885353 3.064512 2.415716 16 H 3.194663 5.343552 3.466788 2.514293 3.515614 11 12 13 14 15 11 H 0.000000 12 H 5.271218 0.000000 13 H 5.343552 3.515614 0.000000 14 H 5.033546 2.415716 1.743081 0.000000 15 H 3.677717 4.066307 2.863275 2.273117 0.000000 16 H 4.093737 4.800428 2.270016 2.863275 1.743081 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195025 -0.999995 2.159031 2 6 0 0.445882 -0.119254 1.421161 3 6 0 -0.195025 1.093557 0.788904 4 6 0 -0.195025 1.093557 -0.788904 5 6 0 0.445882 -0.119254 -1.421161 6 6 0 -0.195025 -0.999995 -2.159031 7 1 0 0.305103 -1.842185 2.597970 8 1 0 1.502048 -0.237088 1.254826 9 1 0 1.502048 -0.237088 -1.254826 10 1 0 -1.248580 -0.917187 -2.353413 11 1 0 0.305103 -1.842185 -2.597970 12 1 0 -1.248580 -0.917187 2.353413 13 1 0 0.324491 1.981171 1.135008 14 1 0 -1.218048 1.169442 1.136558 15 1 0 -1.218048 1.169442 -1.136558 16 1 0 0.324491 1.981171 -1.135008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6134404 2.2366638 1.7989481 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 A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6816289643 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= 5.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001561 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.683016635 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0018 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 0.000052277 -0.000004532 0.000192808 2 6 -0.000080963 -0.000200178 -0.000124500 3 6 -0.000070515 0.000007890 -0.000380115 4 6 -0.000070515 0.000007890 0.000380115 5 6 -0.000080963 -0.000200178 0.000124500 6 6 0.000052277 -0.000004532 -0.000192808 7 1 -0.000009452 -0.000030403 0.000032712 8 1 0.000047484 0.000134706 -0.000203736 9 1 0.000047484 0.000134706 0.000203736 10 1 0.000030952 0.000075561 0.000086154 11 1 -0.000009452 -0.000030403 -0.000032712 12 1 0.000030952 0.000075561 -0.000086154 13 1 -0.000011467 -0.000069675 0.000123836 14 1 0.000041683 0.000086632 -0.000113522 15 1 0.000041683 0.000086632 0.000113522 16 1 -0.000011467 -0.000069675 -0.000123836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380115 RMS 0.000124518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558670 RMS 0.000102965 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.53D-05 DEPred=-3.15D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 5.0454D-01 2.3687D-01 Trust test= 1.12D+00 RLast= 7.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00375 0.00630 0.01698 0.01805 Eigenvalues --- 0.03195 0.03202 0.03202 0.03262 0.03841 Eigenvalues --- 0.04028 0.05340 0.05503 0.09657 0.09661 Eigenvalues --- 0.13042 0.13145 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21998 0.22000 Eigenvalues --- 0.22004 0.23549 0.28746 0.31323 0.31739 Eigenvalues --- 0.35378 0.35482 0.35617 0.35617 0.36508 Eigenvalues --- 0.36514 0.36645 0.36680 0.36809 0.36809 Eigenvalues --- 0.62971 0.63433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.23744856D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15951 -0.15951 Iteration 1 RMS(Cart)= 0.01368436 RMS(Int)= 0.00007149 Iteration 2 RMS(Cart)= 0.00010115 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48621 0.00014 -0.00007 0.00022 0.00015 2.48636 R2 2.02834 -0.00001 0.00000 -0.00002 -0.00002 2.02832 R3 2.03057 0.00001 -0.00005 0.00001 -0.00004 2.03054 R4 2.85431 -0.00012 0.00005 -0.00040 -0.00035 2.85396 R5 2.03270 0.00000 -0.00004 -0.00004 -0.00008 2.03262 R6 2.98162 -0.00056 0.00023 -0.00241 -0.00218 2.97945 R7 2.05063 0.00010 0.00000 0.00034 0.00033 2.05096 R8 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R9 2.85431 -0.00012 0.00005 -0.00040 -0.00035 2.85396 R10 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R11 2.05063 0.00010 0.00000 0.00034 0.00033 2.05096 R12 2.48621 0.00014 -0.00007 0.00022 0.00015 2.48636 R13 2.03270 0.00000 -0.00004 -0.00004 -0.00008 2.03262 R14 2.03057 0.00001 -0.00005 0.00001 -0.00004 2.03054 R15 2.02834 -0.00001 0.00000 -0.00002 -0.00002 2.02832 A1 2.12661 -0.00002 0.00001 -0.00011 -0.00011 2.12650 A2 2.12645 0.00002 -0.00003 0.00014 0.00011 2.12656 A3 2.03012 -0.00001 0.00002 -0.00003 -0.00001 2.03011 A4 2.17194 -0.00002 0.00001 -0.00009 -0.00008 2.17186 A5 2.08485 0.00001 -0.00005 0.00004 -0.00001 2.08483 A6 2.02624 0.00001 0.00003 0.00008 0.00011 2.02635 A7 2.00269 -0.00025 0.00081 -0.00103 -0.00022 2.00247 A8 1.89667 0.00005 -0.00037 0.00025 -0.00012 1.89655 A9 1.89934 0.00009 0.00000 -0.00005 -0.00005 1.89929 A10 1.89541 0.00013 -0.00051 0.00089 0.00038 1.89579 A11 1.89755 0.00001 0.00015 -0.00053 -0.00039 1.89716 A12 1.86764 -0.00001 -0.00014 0.00059 0.00045 1.86809 A13 2.00269 -0.00025 0.00081 -0.00103 -0.00022 2.00247 A14 1.89755 0.00001 0.00015 -0.00053 -0.00039 1.89716 A15 1.89541 0.00013 -0.00051 0.00089 0.00038 1.89579 A16 1.89934 0.00009 0.00000 -0.00005 -0.00005 1.89929 A17 1.89667 0.00005 -0.00037 0.00025 -0.00012 1.89655 A18 1.86764 -0.00001 -0.00014 0.00059 0.00045 1.86809 A19 2.17194 -0.00002 0.00001 -0.00009 -0.00008 2.17186 A20 2.02624 0.00001 0.00003 0.00008 0.00011 2.02635 A21 2.08485 0.00001 -0.00005 0.00004 -0.00001 2.08483 A22 2.12645 0.00002 -0.00003 0.00014 0.00011 2.12656 A23 2.12661 -0.00002 0.00001 -0.00011 -0.00011 2.12650 A24 2.03012 -0.00001 0.00002 -0.00003 -0.00001 2.03011 D1 -3.12923 0.00002 0.00083 0.00034 0.00117 -3.12806 D2 -0.00742 0.00006 -0.00059 0.00262 0.00203 -0.00540 D3 0.01511 0.00008 0.00053 0.00242 0.00296 0.01807 D4 3.13692 0.00012 -0.00088 0.00470 0.00382 3.14074 D5 -2.01831 0.00000 -0.00453 -0.01228 -0.01681 -2.03511 D6 2.13965 -0.00003 -0.00415 -0.01291 -0.01706 2.12260 D7 0.11170 -0.00010 -0.00378 -0.01372 -0.01750 0.09420 D8 1.14247 -0.00004 -0.00315 -0.01448 -0.01764 1.12483 D9 -0.98276 -0.00008 -0.00277 -0.01511 -0.01789 -1.00064 D10 -3.01070 -0.00014 -0.00241 -0.01593 -0.01833 -3.02904 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13098 -0.00005 0.00067 -0.00118 -0.00051 2.13047 D13 -2.12591 0.00001 0.00030 -0.00028 0.00002 -2.12589 D14 2.12591 -0.00001 -0.00030 0.00028 -0.00002 2.12589 D15 -2.02629 -0.00006 0.00037 -0.00090 -0.00053 -2.02682 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.13098 0.00005 -0.00067 0.00118 0.00051 -2.13047 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02629 0.00006 -0.00037 0.00090 0.00053 2.02682 D20 2.01831 0.00000 0.00453 0.01228 0.01681 2.03511 D21 -1.14247 0.00004 0.00315 0.01448 0.01764 -1.12483 D22 -0.11170 0.00010 0.00378 0.01372 0.01750 -0.09420 D23 3.01070 0.00014 0.00241 0.01593 0.01833 3.02904 D24 -2.13965 0.00003 0.00415 0.01291 0.01706 -2.12260 D25 0.98276 0.00008 0.00277 0.01511 0.01789 1.00064 D26 -0.01511 -0.00008 -0.00053 -0.00242 -0.00296 -0.01807 D27 3.12923 -0.00002 -0.00083 -0.00034 -0.00117 3.12806 D28 -3.13692 -0.00012 0.00088 -0.00470 -0.00382 -3.14074 D29 0.00742 -0.00006 0.00059 -0.00262 -0.00203 0.00540 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.047937 0.001800 NO RMS Displacement 0.013683 0.001200 NO Predicted change in Energy=-8.710711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167287 0.997756 2.172873 2 6 0 -0.439734 0.105487 1.420206 3 6 0 0.242096 -1.084763 0.788327 4 6 0 0.242096 -1.084763 -0.788327 5 6 0 -0.439734 0.105487 -1.420206 6 6 0 0.167287 0.997756 -2.172873 7 1 0 -0.361513 1.822290 2.611703 8 1 0 -1.496196 0.196527 1.239790 9 1 0 -1.496196 0.196527 -1.239790 10 1 0 1.220490 0.943505 -2.378780 11 1 0 -0.361513 1.822290 -2.611703 12 1 0 1.220490 0.943505 2.378780 13 1 0 -0.246920 -1.989580 1.134877 14 1 0 1.267265 -1.125240 1.135583 15 1 0 1.267265 -1.125240 -1.135583 16 1 0 -0.246920 -1.989580 -1.134877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 C 2.501889 1.510251 0.000000 4 C 3.620938 2.599847 1.576655 0.000000 5 C 3.751644 2.840412 2.599847 1.510251 0.000000 6 C 4.345746 3.751644 3.620938 2.501889 1.315723 7 H 1.073339 2.091219 3.484250 4.513924 4.382901 8 H 2.068765 1.075616 2.206168 2.962536 2.863560 9 H 3.880130 2.863560 2.962536 2.206168 1.075616 10 H 4.672229 4.229765 3.886090 2.756931 2.092244 11 H 4.883815 4.382901 4.513924 3.484250 2.091219 12 H 1.074513 2.092244 2.756931 3.886090 4.229765 13 H 3.189542 2.123180 1.085323 2.180951 3.309823 14 H 2.606345 2.123569 1.083142 2.180377 3.310678 15 H 4.082028 3.310678 2.180377 1.083142 2.123569 16 H 4.476266 3.309823 2.180951 1.085323 2.123180 6 7 8 9 10 6 C 0.000000 7 H 4.883815 0.000000 8 H 3.880130 2.410966 0.000000 9 H 2.068765 4.331813 2.479579 0.000000 10 H 1.074513 5.308476 4.586110 3.039023 0.000000 11 H 1.073339 5.223406 4.331813 2.410966 1.824623 12 H 4.672229 1.824623 3.039023 4.586110 4.757560 13 H 4.476266 4.089559 2.520071 3.461039 4.806461 14 H 4.082028 3.676925 3.065068 3.876361 4.078314 15 H 2.606345 5.038155 3.876361 3.065068 2.414008 16 H 3.189542 5.346059 3.461039 2.520071 3.507645 11 12 13 14 15 11 H 0.000000 12 H 5.308476 0.000000 13 H 5.346059 3.507645 0.000000 14 H 5.038155 2.414008 1.743513 0.000000 15 H 3.676925 4.078314 2.862661 2.271167 0.000000 16 H 4.089559 4.806461 2.269754 2.862661 1.743513 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194328 -0.993230 2.172873 2 6 0 0.444333 -0.123327 1.420206 3 6 0 -0.194328 1.090633 0.788327 4 6 0 -0.194328 1.090633 -0.788327 5 6 0 0.444333 -0.123327 -1.420206 6 6 0 -0.194328 -0.993230 -2.172873 7 1 0 0.304531 -1.836215 2.611703 8 1 0 1.496845 -0.252234 1.239790 9 1 0 1.496845 -0.252234 -1.239790 10 1 0 -1.244905 -0.901205 -2.378780 11 1 0 0.304531 -1.836215 -2.611703 12 1 0 -1.244905 -0.901205 2.378780 13 1 0 0.326855 1.977311 1.134877 14 1 0 -1.217383 1.167887 1.135583 15 1 0 -1.217383 1.167887 -1.135583 16 1 0 0.326855 1.977311 -1.134877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6559140 2.2214650 1.7919750 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 A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6306570221 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= 5.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001029 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.683024900 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 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 0.000011169 0.000060431 0.000001083 2 6 -0.000034287 -0.000019176 -0.000026092 3 6 -0.000043848 -0.000071001 -0.000159876 4 6 -0.000043848 -0.000071001 0.000159876 5 6 -0.000034287 -0.000019176 0.000026092 6 6 0.000011169 0.000060431 -0.000001083 7 1 -0.000007533 -0.000011987 0.000023935 8 1 0.000027873 0.000017380 0.000056669 9 1 0.000027873 0.000017380 -0.000056669 10 1 0.000017340 -0.000005684 -0.000016485 11 1 -0.000007533 -0.000011987 -0.000023935 12 1 0.000017340 -0.000005684 0.000016485 13 1 0.000038913 0.000009375 0.000120302 14 1 -0.000009628 0.000020661 0.000027263 15 1 -0.000009628 0.000020661 -0.000027263 16 1 0.000038913 0.000009375 -0.000120302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159876 RMS 0.000050634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118259 RMS 0.000045211 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.27D-06 DEPred=-8.71D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 5.0454D-01 1.8392D-01 Trust test= 9.49D-01 RLast= 6.13D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00354 0.00630 0.01697 0.01819 Eigenvalues --- 0.03176 0.03202 0.03202 0.03308 0.03843 Eigenvalues --- 0.04139 0.05340 0.05534 0.09654 0.09860 Eigenvalues --- 0.13040 0.13184 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16033 0.21995 0.22000 Eigenvalues --- 0.22005 0.23338 0.29081 0.31323 0.32058 Eigenvalues --- 0.35378 0.35486 0.35617 0.35617 0.36508 Eigenvalues --- 0.36527 0.36645 0.36683 0.36809 0.36810 Eigenvalues --- 0.62971 0.63419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.99504210D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92557 0.12182 -0.04738 Iteration 1 RMS(Cart)= 0.00155345 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.37D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48636 0.00006 -0.00003 0.00013 0.00010 2.48646 R2 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 R3 2.03054 0.00002 -0.00001 0.00006 0.00005 2.03058 R4 2.85396 0.00006 0.00004 0.00009 0.00014 2.85410 R5 2.03262 -0.00004 -0.00001 -0.00009 -0.00009 2.03253 R6 2.97945 0.00006 0.00023 -0.00018 0.00005 2.97950 R7 2.05096 0.00001 -0.00003 0.00008 0.00006 2.05102 R8 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R9 2.85396 0.00006 0.00004 0.00009 0.00014 2.85410 R10 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R11 2.05096 0.00001 -0.00003 0.00008 0.00006 2.05102 R12 2.48636 0.00006 -0.00003 0.00013 0.00010 2.48646 R13 2.03262 -0.00004 -0.00001 -0.00009 -0.00009 2.03253 R14 2.03054 0.00002 -0.00001 0.00006 0.00005 2.03058 R15 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 A1 2.12650 0.00000 0.00001 -0.00003 -0.00002 2.12648 A2 2.12656 0.00000 -0.00002 0.00005 0.00004 2.12660 A3 2.03011 0.00000 0.00001 -0.00002 -0.00001 2.03010 A4 2.17186 -0.00001 0.00001 -0.00008 -0.00007 2.17180 A5 2.08483 -0.00004 -0.00001 -0.00023 -0.00024 2.08459 A6 2.02635 0.00005 0.00000 0.00029 0.00029 2.02664 A7 2.00247 0.00012 0.00026 0.00030 0.00056 2.00303 A8 1.89655 -0.00008 -0.00010 -0.00002 -0.00012 1.89643 A9 1.89929 -0.00007 0.00000 -0.00083 -0.00082 1.89847 A10 1.89579 0.00008 -0.00018 0.00134 0.00116 1.89696 A11 1.89716 -0.00004 0.00007 -0.00049 -0.00042 1.89674 A12 1.86809 -0.00002 -0.00008 -0.00035 -0.00042 1.86766 A13 2.00247 0.00012 0.00026 0.00030 0.00056 2.00303 A14 1.89716 -0.00004 0.00007 -0.00049 -0.00042 1.89674 A15 1.89579 0.00008 -0.00018 0.00134 0.00116 1.89696 A16 1.89929 -0.00007 0.00000 -0.00083 -0.00082 1.89847 A17 1.89655 -0.00008 -0.00010 -0.00002 -0.00012 1.89643 A18 1.86809 -0.00002 -0.00008 -0.00035 -0.00042 1.86766 A19 2.17186 -0.00001 0.00001 -0.00008 -0.00007 2.17180 A20 2.02635 0.00005 0.00000 0.00029 0.00029 2.02664 A21 2.08483 -0.00004 -0.00001 -0.00023 -0.00024 2.08459 A22 2.12656 0.00000 -0.00002 0.00005 0.00004 2.12660 A23 2.12650 0.00000 0.00001 -0.00003 -0.00002 2.12648 A24 2.03011 0.00000 0.00001 -0.00002 -0.00001 2.03010 D1 -3.12806 0.00004 0.00016 0.00121 0.00137 -3.12669 D2 -0.00540 0.00001 -0.00033 0.00053 0.00020 -0.00519 D3 0.01807 0.00000 -0.00006 0.00057 0.00051 0.01858 D4 3.14074 -0.00002 -0.00055 -0.00011 -0.00066 3.14008 D5 -2.03511 0.00004 -0.00009 -0.00025 -0.00035 -2.03546 D6 2.12260 -0.00008 0.00004 -0.00218 -0.00215 2.12045 D7 0.09420 0.00002 0.00018 -0.00131 -0.00113 0.09307 D8 1.12483 0.00006 0.00038 0.00041 0.00079 1.12562 D9 -1.00064 -0.00006 0.00051 -0.00152 -0.00101 -1.00165 D10 -3.02904 0.00004 0.00065 -0.00064 0.00001 -3.02903 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13047 -0.00003 0.00024 -0.00124 -0.00100 2.12947 D13 -2.12589 -0.00003 0.00009 -0.00119 -0.00110 -2.12699 D14 2.12589 0.00003 -0.00009 0.00119 0.00110 2.12699 D15 -2.02682 0.00000 0.00015 -0.00005 0.00010 -2.02672 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.13047 0.00003 -0.00024 0.00124 0.00100 -2.12947 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02682 0.00000 -0.00015 0.00005 -0.00010 2.02672 D20 2.03511 -0.00004 0.00009 0.00025 0.00035 2.03546 D21 -1.12483 -0.00006 -0.00038 -0.00041 -0.00079 -1.12562 D22 -0.09420 -0.00002 -0.00018 0.00131 0.00113 -0.09307 D23 3.02904 -0.00004 -0.00065 0.00064 -0.00001 3.02903 D24 -2.12260 0.00008 -0.00004 0.00218 0.00215 -2.12045 D25 1.00064 0.00006 -0.00051 0.00152 0.00101 1.00165 D26 -0.01807 0.00000 0.00006 -0.00057 -0.00051 -0.01858 D27 3.12806 -0.00004 -0.00016 -0.00121 -0.00137 3.12669 D28 -3.14074 0.00002 0.00055 0.00011 0.00066 -3.14008 D29 0.00540 -0.00001 0.00033 -0.00053 -0.00020 0.00519 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005622 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-7.026446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167482 0.997306 2.174278 2 6 0 -0.439905 0.105705 1.421020 3 6 0 0.241605 -1.084394 0.788341 4 6 0 0.241605 -1.084394 -0.788341 5 6 0 -0.439905 0.105705 -1.421020 6 6 0 0.167482 0.997306 -2.174278 7 1 0 -0.361273 1.821037 2.614678 8 1 0 -1.496504 0.196831 1.241748 9 1 0 -1.496504 0.196831 -1.241748 10 1 0 1.220785 0.942843 -2.379756 11 1 0 -0.361273 1.821037 -2.614678 12 1 0 1.220785 0.942843 2.379756 13 1 0 -0.246369 -1.989346 1.136097 14 1 0 1.266953 -1.124002 1.135163 15 1 0 1.266953 -1.124002 -1.135163 16 1 0 -0.246369 -1.989346 -1.136097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315777 0.000000 3 C 2.501957 1.510323 0.000000 4 C 3.621613 2.600397 1.576682 0.000000 5 C 3.753670 2.842040 2.600397 1.510323 0.000000 6 C 4.348557 3.753670 3.621613 2.501957 1.315777 7 H 1.073344 2.091260 3.484322 4.515034 4.385819 8 H 2.068628 1.075567 2.206386 2.963751 2.866188 9 H 3.883149 2.866188 2.963751 2.206386 1.075567 10 H 4.674574 4.231382 3.886556 2.757006 2.092335 11 H 4.887967 4.385819 4.515034 3.484322 2.091260 12 H 1.074539 2.092335 2.757006 3.886556 4.231382 13 H 3.188916 2.123176 1.085354 2.181861 3.311426 14 H 2.605484 2.123031 1.083140 2.180086 3.310531 15 H 4.081812 3.310531 2.180086 1.083140 2.123031 16 H 4.477717 3.311426 2.181861 1.085354 2.123176 6 7 8 9 10 6 C 0.000000 7 H 4.887967 0.000000 8 H 3.883149 2.410754 0.000000 9 H 2.068628 4.335760 2.483496 0.000000 10 H 1.074539 5.312110 4.588626 3.038956 0.000000 11 H 1.073344 5.229356 4.335760 2.410754 1.824643 12 H 4.674574 1.824643 3.038956 4.588626 4.759513 13 H 4.477717 4.088817 2.520589 3.463575 4.807442 14 H 4.081812 3.676050 3.064744 3.876983 4.077822 15 H 2.605484 5.038421 3.876983 3.064744 2.413088 16 H 3.188916 5.347947 3.463575 2.520589 3.506703 11 12 13 14 15 11 H 0.000000 12 H 5.312110 0.000000 13 H 5.347947 3.506703 0.000000 14 H 5.038421 2.413088 1.743264 0.000000 15 H 3.676050 4.077822 2.863143 2.270326 0.000000 16 H 4.088817 4.807442 2.272193 2.863143 1.743264 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194295 -0.992801 2.174278 2 6 0 0.444435 -0.123378 1.421020 3 6 0 -0.194295 1.090218 0.788341 4 6 0 -0.194295 1.090218 -0.788341 5 6 0 0.444435 -0.123378 -1.421020 6 6 0 -0.194295 -0.992801 -2.174278 7 1 0 0.304813 -1.834826 2.614678 8 1 0 1.497122 -0.252045 1.241748 9 1 0 1.497122 -0.252045 -1.241748 10 1 0 -1.244993 -0.900890 -2.379756 11 1 0 0.304813 -1.834826 -2.614678 12 1 0 -1.244993 -0.900890 2.379756 13 1 0 0.325573 1.977233 1.136097 14 1 0 -1.217584 1.166288 1.135163 15 1 0 -1.217584 1.166288 -1.135163 16 1 0 0.325573 1.977233 -1.136097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6596096 2.2189332 1.7907323 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 A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6007261182 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= 5.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -231.683025427 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0018 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 0.000004483 -0.000013365 0.000004535 2 6 -0.000044803 -0.000003618 0.000006386 3 6 0.000037774 -0.000002065 -0.000112124 4 6 0.000037774 -0.000002065 0.000112124 5 6 -0.000044803 -0.000003618 -0.000006386 6 6 0.000004483 -0.000013365 -0.000004535 7 1 0.000000807 0.000005729 -0.000011593 8 1 -0.000010923 0.000014800 -0.000002707 9 1 -0.000010923 0.000014800 0.000002707 10 1 0.000002589 0.000003127 0.000002242 11 1 0.000000807 0.000005729 0.000011593 12 1 0.000002589 0.000003127 -0.000002242 13 1 -0.000006200 0.000011910 -0.000006032 14 1 0.000016272 -0.000016517 0.000009842 15 1 0.000016272 -0.000016517 -0.000009842 16 1 -0.000006200 0.000011910 0.000006032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112124 RMS 0.000027134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113935 RMS 0.000019542 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.27D-07 DEPred=-7.03D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 5.55D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00367 0.00630 0.01697 0.01883 Eigenvalues --- 0.03202 0.03202 0.03225 0.03324 0.03839 Eigenvalues --- 0.04685 0.05338 0.05521 0.09481 0.09662 Eigenvalues --- 0.12977 0.13044 0.15755 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.21889 0.22000 Eigenvalues --- 0.22005 0.23102 0.30927 0.31323 0.33231 Eigenvalues --- 0.35378 0.35480 0.35617 0.35722 0.36508 Eigenvalues --- 0.36645 0.36662 0.36799 0.36809 0.36942 Eigenvalues --- 0.62971 0.63362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.15185845D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84162 0.16093 -0.01582 0.01327 Iteration 1 RMS(Cart)= 0.00052628 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.07D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48646 0.00000 -0.00001 0.00000 -0.00001 2.48645 R2 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R3 2.03058 0.00000 0.00000 0.00001 0.00001 2.03059 R4 2.85410 0.00002 -0.00003 0.00011 0.00008 2.85418 R5 2.03253 0.00001 0.00002 0.00000 0.00002 2.03255 R6 2.97950 -0.00011 -0.00003 -0.00028 -0.00031 2.97918 R7 2.05102 -0.00001 -0.00001 -0.00002 -0.00003 2.05100 R8 2.04684 0.00002 0.00000 0.00004 0.00004 2.04688 R9 2.85410 0.00002 -0.00003 0.00011 0.00008 2.85418 R10 2.04684 0.00002 0.00000 0.00004 0.00004 2.04688 R11 2.05102 -0.00001 -0.00001 -0.00002 -0.00003 2.05100 R12 2.48646 0.00000 -0.00001 0.00000 -0.00001 2.48645 R13 2.03253 0.00001 0.00002 0.00000 0.00002 2.03255 R14 2.03058 0.00000 0.00000 0.00001 0.00001 2.03059 R15 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 A1 2.12648 0.00000 0.00000 -0.00002 -0.00002 2.12646 A2 2.12660 0.00000 0.00000 0.00002 0.00002 2.12661 A3 2.03010 0.00000 0.00000 0.00000 0.00000 2.03011 A4 2.17180 -0.00002 0.00001 -0.00008 -0.00007 2.17172 A5 2.08459 0.00000 0.00004 -0.00008 -0.00004 2.08456 A6 2.02664 0.00002 -0.00005 0.00016 0.00012 2.02675 A7 2.00303 -0.00005 -0.00016 0.00004 -0.00012 2.00291 A8 1.89643 0.00001 0.00005 -0.00018 -0.00013 1.89630 A9 1.89847 0.00002 0.00013 0.00003 0.00016 1.89863 A10 1.89696 0.00001 -0.00014 0.00011 -0.00003 1.89693 A11 1.89674 0.00002 0.00005 0.00009 0.00015 1.89688 A12 1.86766 -0.00001 0.00008 -0.00011 -0.00003 1.86764 A13 2.00303 -0.00005 -0.00016 0.00004 -0.00012 2.00291 A14 1.89674 0.00002 0.00005 0.00009 0.00015 1.89688 A15 1.89696 0.00001 -0.00014 0.00011 -0.00003 1.89693 A16 1.89847 0.00002 0.00013 0.00003 0.00016 1.89863 A17 1.89643 0.00001 0.00005 -0.00018 -0.00013 1.89630 A18 1.86766 -0.00001 0.00008 -0.00011 -0.00003 1.86764 A19 2.17180 -0.00002 0.00001 -0.00008 -0.00007 2.17172 A20 2.02664 0.00002 -0.00005 0.00016 0.00012 2.02675 A21 2.08459 0.00000 0.00004 -0.00008 -0.00004 2.08456 A22 2.12660 0.00000 0.00000 0.00002 0.00002 2.12661 A23 2.12648 0.00000 0.00000 -0.00002 -0.00002 2.12646 A24 2.03010 0.00000 0.00000 0.00000 0.00000 2.03011 D1 -3.12669 -0.00002 -0.00028 -0.00016 -0.00045 -3.12714 D2 -0.00519 -0.00001 0.00002 -0.00011 -0.00009 -0.00528 D3 0.01858 0.00000 -0.00012 -0.00006 -0.00017 0.01841 D4 3.14008 0.00001 0.00019 -0.00001 0.00018 3.14026 D5 -2.03546 0.00000 0.00039 -0.00002 0.00037 -2.03509 D6 2.12045 0.00001 0.00064 -0.00006 0.00058 2.12103 D7 0.09307 0.00001 0.00045 0.00015 0.00059 0.09367 D8 1.12562 -0.00001 0.00009 -0.00007 0.00002 1.12565 D9 -1.00165 0.00000 0.00034 -0.00011 0.00023 -1.00142 D10 -3.02903 0.00000 0.00015 0.00010 0.00025 -3.02878 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12947 0.00001 0.00010 0.00013 0.00023 2.12971 D13 -2.12699 0.00002 0.00015 0.00012 0.00027 -2.12672 D14 2.12699 -0.00002 -0.00015 -0.00012 -0.00027 2.12672 D15 -2.02672 -0.00001 -0.00005 0.00002 -0.00003 -2.02675 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12947 -0.00001 -0.00010 -0.00013 -0.00023 -2.12971 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02672 0.00001 0.00005 -0.00002 0.00003 2.02675 D20 2.03546 0.00000 -0.00039 0.00002 -0.00037 2.03509 D21 -1.12562 0.00001 -0.00009 0.00007 -0.00002 -1.12565 D22 -0.09307 -0.00001 -0.00045 -0.00015 -0.00059 -0.09367 D23 3.02903 0.00000 -0.00015 -0.00010 -0.00025 3.02878 D24 -2.12045 -0.00001 -0.00064 0.00006 -0.00058 -2.12103 D25 1.00165 0.00000 -0.00034 0.00011 -0.00023 1.00142 D26 -0.01858 0.00000 0.00012 0.00006 0.00017 -0.01841 D27 3.12669 0.00002 0.00028 0.00016 0.00045 3.12714 D28 -3.14008 -0.00001 -0.00019 0.00001 -0.00018 -3.14026 D29 0.00519 0.00001 -0.00002 0.00011 0.00009 0.00528 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001939 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-6.236190D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167477 0.997467 2.173657 2 6 0 -0.439961 0.105574 1.420791 3 6 0 0.241696 -1.084575 0.788258 4 6 0 0.241696 -1.084575 -0.788258 5 6 0 -0.439961 0.105574 -1.420791 6 6 0 0.167477 0.997467 -2.173657 7 1 0 -0.361239 1.821439 2.613652 8 1 0 -1.496575 0.196695 1.241530 9 1 0 -1.496575 0.196695 -1.241530 10 1 0 1.220818 0.943158 -2.379004 11 1 0 -0.361239 1.821439 -2.613652 12 1 0 1.220818 0.943158 2.379004 13 1 0 -0.246450 -1.989431 1.135982 14 1 0 1.267009 -1.124346 1.135238 15 1 0 1.267009 -1.124346 -1.135238 16 1 0 -0.246450 -1.989431 -1.135982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 C 2.501947 1.510367 0.000000 4 C 3.621235 2.600193 1.576515 0.000000 5 C 3.752934 2.841582 2.600193 1.510367 0.000000 6 C 4.347315 3.752934 3.621235 2.501947 1.315775 7 H 1.073344 2.091246 3.484324 4.514580 4.384874 8 H 2.068614 1.075579 2.206512 2.963660 2.865779 9 H 3.882501 2.865779 2.963660 2.206512 1.075579 10 H 4.673243 4.230623 3.886119 2.756964 2.092345 11 H 4.886390 4.384874 4.514580 3.484324 2.091246 12 H 1.074543 2.092345 2.756964 3.886119 4.230623 13 H 3.188990 2.123112 1.085340 2.181685 3.311130 14 H 2.605643 2.123203 1.083164 2.180065 3.310549 15 H 4.081647 3.310549 2.180065 1.083164 2.123203 16 H 4.477344 3.311130 2.181685 1.085340 2.123112 6 7 8 9 10 6 C 0.000000 7 H 4.886390 0.000000 8 H 3.882501 2.410705 0.000000 9 H 2.068614 4.334883 2.483061 0.000000 10 H 1.074543 5.310451 4.587995 3.038959 0.000000 11 H 1.073344 5.227305 4.334883 2.410705 1.824648 12 H 4.673243 1.824648 3.038959 4.587995 4.758007 13 H 4.477344 4.088937 2.520535 3.463311 4.807086 14 H 4.081647 3.676214 3.064938 3.877058 4.077572 15 H 2.605643 5.038156 3.877058 3.064938 2.413226 16 H 3.188990 5.347491 3.463311 2.520535 3.506858 11 12 13 14 15 11 H 0.000000 12 H 5.310451 0.000000 13 H 5.347491 3.506858 0.000000 14 H 5.038156 2.413226 1.743253 0.000000 15 H 3.676214 4.077572 2.863105 2.270475 0.000000 16 H 4.088937 4.807086 2.271965 2.863105 1.743253 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194330 -0.992987 2.173657 2 6 0 0.444496 -0.123300 1.420791 3 6 0 -0.194330 1.090377 0.788258 4 6 0 -0.194330 1.090377 -0.788258 5 6 0 0.444496 -0.123300 -1.420791 6 6 0 -0.194330 -0.992987 -2.173657 7 1 0 0.304696 -1.835271 2.613652 8 1 0 1.497193 -0.252005 1.241530 9 1 0 1.497193 -0.252005 -1.241530 10 1 0 -1.245067 -0.901187 -2.379004 11 1 0 0.304696 -1.835271 -2.613652 12 1 0 -1.245067 -0.901187 2.379004 13 1 0 0.325741 1.977269 1.135982 14 1 0 -1.217576 1.166649 1.135238 15 1 0 -1.217576 1.166649 -1.135238 16 1 0 0.325741 1.977269 -1.135982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579726 2.2199060 1.7912405 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 A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6106192202 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= 5.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\boat\method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -231.683025495 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0018 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 0.000004747 0.000001376 -0.000001242 2 6 -0.000000861 0.000008584 0.000002142 3 6 0.000001889 -0.000005901 -0.000034101 4 6 0.000001889 -0.000005901 0.000034101 5 6 -0.000000861 0.000008584 -0.000002142 6 6 0.000004747 0.000001376 0.000001242 7 1 -0.000000303 -0.000000028 0.000001986 8 1 0.000000582 -0.000003057 -0.000001637 9 1 0.000000582 -0.000003057 0.000001637 10 1 -0.000001938 0.000000532 0.000000117 11 1 -0.000000303 -0.000000028 -0.000001986 12 1 -0.000001938 0.000000532 -0.000000117 13 1 -0.000000968 -0.000004908 -0.000000288 14 1 -0.000003149 0.000003402 0.000006894 15 1 -0.000003149 0.000003402 -0.000006894 16 1 -0.000000968 -0.000004908 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034101 RMS 0.000007694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026363 RMS 0.000004232 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.72D-08 DEPred=-6.24D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.73D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00230 0.00367 0.00630 0.01697 0.01912 Eigenvalues --- 0.03202 0.03202 0.03248 0.03359 0.03839 Eigenvalues --- 0.04857 0.05338 0.05533 0.08908 0.09661 Eigenvalues --- 0.13043 0.13465 0.15987 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16290 0.21456 0.22000 Eigenvalues --- 0.22004 0.22731 0.27888 0.31323 0.32529 Eigenvalues --- 0.35378 0.35470 0.35617 0.35937 0.36508 Eigenvalues --- 0.36645 0.36652 0.36774 0.36809 0.36946 Eigenvalues --- 0.62971 0.63373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.84621196D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04543 -0.03942 -0.00556 -0.00441 0.00396 Iteration 1 RMS(Cart)= 0.00011263 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.72D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48645 0.00000 0.00000 0.00000 0.00000 2.48646 R2 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R3 2.03059 0.00000 0.00000 -0.00001 0.00000 2.03059 R4 2.85418 0.00001 0.00000 0.00002 0.00003 2.85421 R5 2.03255 0.00000 0.00000 0.00000 0.00000 2.03255 R6 2.97918 -0.00003 -0.00002 -0.00010 -0.00012 2.97906 R7 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R8 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R9 2.85418 0.00001 0.00000 0.00002 0.00003 2.85421 R10 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R11 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R12 2.48645 0.00000 0.00000 0.00000 0.00000 2.48646 R13 2.03255 0.00000 0.00000 0.00000 0.00000 2.03255 R14 2.03059 0.00000 0.00000 -0.00001 0.00000 2.03059 R15 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 A1 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A2 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A3 2.03011 0.00000 0.00000 0.00000 0.00000 2.03010 A4 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A5 2.08456 0.00000 0.00000 0.00002 0.00002 2.08457 A6 2.02675 0.00000 0.00001 -0.00002 -0.00001 2.02674 A7 2.00291 0.00000 -0.00002 0.00000 -0.00002 2.00289 A8 1.89630 0.00000 0.00000 0.00001 0.00002 1.89632 A9 1.89863 -0.00001 0.00000 -0.00006 -0.00006 1.89857 A10 1.89693 0.00000 0.00002 -0.00002 0.00000 1.89693 A11 1.89688 0.00001 0.00000 0.00007 0.00007 1.89695 A12 1.86764 0.00000 0.00000 -0.00001 -0.00001 1.86763 A13 2.00291 0.00000 -0.00002 0.00000 -0.00002 2.00289 A14 1.89688 0.00001 0.00000 0.00007 0.00007 1.89695 A15 1.89693 0.00000 0.00002 -0.00002 0.00000 1.89693 A16 1.89863 -0.00001 0.00000 -0.00006 -0.00006 1.89857 A17 1.89630 0.00000 0.00000 0.00001 0.00002 1.89632 A18 1.86764 0.00000 0.00000 -0.00001 -0.00001 1.86763 A19 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A20 2.02675 0.00000 0.00001 -0.00002 -0.00001 2.02674 A21 2.08456 0.00000 0.00000 0.00002 0.00002 2.08457 A22 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A23 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A24 2.03011 0.00000 0.00000 0.00000 0.00000 2.03010 D1 -3.12714 0.00000 -0.00003 0.00007 0.00004 -3.12710 D2 -0.00528 0.00000 0.00001 0.00001 0.00003 -0.00526 D3 0.01841 0.00000 -0.00002 0.00001 0.00000 0.01840 D4 3.14026 0.00000 0.00003 -0.00004 -0.00002 3.14024 D5 -2.03509 0.00000 0.00012 -0.00002 0.00010 -2.03500 D6 2.12103 0.00000 0.00011 -0.00001 0.00010 2.12112 D7 0.09367 0.00000 0.00011 0.00002 0.00013 0.09380 D8 1.12565 0.00000 0.00008 0.00003 0.00011 1.12575 D9 -1.00142 0.00000 0.00007 0.00004 0.00011 -1.00131 D10 -3.02878 0.00000 0.00006 0.00008 0.00014 -3.02864 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12971 0.00000 -0.00001 -0.00002 -0.00003 2.12967 D13 -2.12672 0.00000 0.00000 0.00000 -0.00001 -2.12673 D14 2.12672 0.00000 0.00000 0.00000 0.00001 2.12673 D15 -2.02675 0.00000 -0.00001 -0.00002 -0.00003 -2.02678 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12971 0.00000 0.00001 0.00002 0.00003 -2.12967 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02675 0.00000 0.00001 0.00002 0.00003 2.02678 D20 2.03509 0.00000 -0.00012 0.00002 -0.00010 2.03500 D21 -1.12565 0.00000 -0.00008 -0.00003 -0.00011 -1.12575 D22 -0.09367 0.00000 -0.00011 -0.00002 -0.00013 -0.09380 D23 3.02878 0.00000 -0.00006 -0.00008 -0.00014 3.02864 D24 -2.12103 0.00000 -0.00011 0.00001 -0.00010 -2.12112 D25 1.00142 0.00000 -0.00007 -0.00004 -0.00011 1.00131 D26 -0.01841 0.00000 0.00002 -0.00001 0.00000 -0.01840 D27 3.12714 0.00000 0.00003 -0.00007 -0.00004 3.12710 D28 -3.14026 0.00000 -0.00003 0.00004 0.00002 -3.14024 D29 0.00528 0.00000 -0.00001 -0.00001 -0.00003 0.00526 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-3.781151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5104 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0756 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5765 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0853 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5104 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0832 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0853 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0756 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8373 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8458 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.3165 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4305 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4363 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.1243 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.7585 -DE/DX = 0.0 ! ! A8 A(2,3,13) 108.6501 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.7834 -DE/DX = 0.0 ! ! A10 A(4,3,13) 108.6861 -DE/DX = 0.0 ! ! A11 A(4,3,14) 108.6834 -DE/DX = 0.0 ! ! A12 A(13,3,14) 107.0076 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7585 -DE/DX = 0.0 ! ! A14 A(3,4,15) 108.6834 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.6861 -DE/DX = 0.0 ! ! A16 A(5,4,15) 108.7834 -DE/DX = 0.0 ! ! A17 A(5,4,16) 108.6501 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.0076 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.4305 -DE/DX = 0.0 ! ! A20 A(4,5,9) 116.1243 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.4363 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.8458 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.8373 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.3165 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.1717 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -0.3027 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 1.0546 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 179.9237 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -116.6022 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 121.5259 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 5.3668 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 64.4948 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -57.3771 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -173.5362 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 122.0233 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -121.8524 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 121.8524 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -116.1244 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -122.0233 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 116.1244 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 116.6022 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -64.4948 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -5.3668 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 173.5362 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -121.5259 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 57.3771 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -1.0546 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 179.1717 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -179.9237 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) 0.3027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167477 0.997467 2.173657 2 6 0 -0.439961 0.105574 1.420791 3 6 0 0.241696 -1.084575 0.788258 4 6 0 0.241696 -1.084575 -0.788258 5 6 0 -0.439961 0.105574 -1.420791 6 6 0 0.167477 0.997467 -2.173657 7 1 0 -0.361239 1.821439 2.613652 8 1 0 -1.496575 0.196695 1.241530 9 1 0 -1.496575 0.196695 -1.241530 10 1 0 1.220818 0.943158 -2.379004 11 1 0 -0.361239 1.821439 -2.613652 12 1 0 1.220818 0.943158 2.379004 13 1 0 -0.246450 -1.989431 1.135982 14 1 0 1.267009 -1.124346 1.135238 15 1 0 1.267009 -1.124346 -1.135238 16 1 0 -0.246450 -1.989431 -1.135982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 C 2.501947 1.510367 0.000000 4 C 3.621235 2.600193 1.576515 0.000000 5 C 3.752934 2.841582 2.600193 1.510367 0.000000 6 C 4.347315 3.752934 3.621235 2.501947 1.315775 7 H 1.073344 2.091246 3.484324 4.514580 4.384874 8 H 2.068614 1.075579 2.206512 2.963660 2.865779 9 H 3.882501 2.865779 2.963660 2.206512 1.075579 10 H 4.673243 4.230623 3.886119 2.756964 2.092345 11 H 4.886390 4.384874 4.514580 3.484324 2.091246 12 H 1.074543 2.092345 2.756964 3.886119 4.230623 13 H 3.188990 2.123112 1.085340 2.181685 3.311130 14 H 2.605643 2.123203 1.083164 2.180065 3.310549 15 H 4.081647 3.310549 2.180065 1.083164 2.123203 16 H 4.477344 3.311130 2.181685 1.085340 2.123112 6 7 8 9 10 6 C 0.000000 7 H 4.886390 0.000000 8 H 3.882501 2.410705 0.000000 9 H 2.068614 4.334883 2.483061 0.000000 10 H 1.074543 5.310451 4.587995 3.038959 0.000000 11 H 1.073344 5.227305 4.334883 2.410705 1.824648 12 H 4.673243 1.824648 3.038959 4.587995 4.758007 13 H 4.477344 4.088937 2.520535 3.463311 4.807086 14 H 4.081647 3.676214 3.064938 3.877058 4.077572 15 H 2.605643 5.038156 3.877058 3.064938 2.413226 16 H 3.188990 5.347491 3.463311 2.520535 3.506858 11 12 13 14 15 11 H 0.000000 12 H 5.310451 0.000000 13 H 5.347491 3.506858 0.000000 14 H 5.038156 2.413226 1.743253 0.000000 15 H 3.676214 4.077572 2.863105 2.270475 0.000000 16 H 4.088937 4.807086 2.271965 2.863105 1.743253 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194330 -0.992987 2.173657 2 6 0 0.444496 -0.123300 1.420791 3 6 0 -0.194330 1.090377 0.788258 4 6 0 -0.194330 1.090377 -0.788258 5 6 0 0.444496 -0.123300 -1.420791 6 6 0 -0.194330 -0.992987 -2.173657 7 1 0 0.304696 -1.835271 2.613652 8 1 0 1.497193 -0.252005 1.241530 9 1 0 1.497193 -0.252005 -1.241530 10 1 0 -1.245067 -0.901187 -2.379004 11 1 0 0.304696 -1.835271 -2.613652 12 1 0 -1.245067 -0.901187 2.379004 13 1 0 0.325741 1.977269 1.135982 14 1 0 -1.217576 1.166649 1.135238 15 1 0 -1.217576 1.166649 -1.135238 16 1 0 0.325741 1.977269 -1.135982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579726 2.2199060 1.7912405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17055 -11.16997 -11.16893 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09483 -1.04825 -0.97382 -0.86742 Alpha occ. eigenvalues -- -0.77447 -0.73385 -0.65966 -0.62208 -0.60856 Alpha occ. eigenvalues -- -0.58588 -0.56073 -0.52188 -0.49432 -0.48284 Alpha occ. eigenvalues -- -0.45684 -0.35929 -0.35723 Alpha virt. eigenvalues -- 0.18070 0.20812 0.27381 0.27747 0.30855 Alpha virt. eigenvalues -- 0.31410 0.33358 0.33516 0.35618 0.38017 Alpha virt. eigenvalues -- 0.41245 0.43387 0.45778 0.46629 0.58429 Alpha virt. eigenvalues -- 0.58882 0.63458 0.84358 0.93004 0.94798 Alpha virt. eigenvalues -- 0.95185 0.97835 1.01089 1.01894 1.08044 Alpha virt. eigenvalues -- 1.08248 1.08917 1.10396 1.12357 1.13130 Alpha virt. eigenvalues -- 1.17545 1.20614 1.27065 1.31017 1.32944 Alpha virt. eigenvalues -- 1.34753 1.35952 1.37635 1.40341 1.41664 Alpha virt. eigenvalues -- 1.42751 1.46248 1.59601 1.69084 1.69387 Alpha virt. eigenvalues -- 1.76525 1.91980 1.96148 2.14992 2.23595 Alpha virt. eigenvalues -- 2.65460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188407 0.549236 -0.080410 0.001359 0.000062 -0.000239 2 C 0.549236 5.264787 0.272929 -0.065218 -0.015073 0.000062 3 C -0.080410 0.272929 5.449469 0.219800 -0.065218 0.001359 4 C 0.001359 -0.065218 0.219800 5.449469 0.272929 -0.080410 5 C 0.000062 -0.015073 -0.065218 0.272929 5.264787 0.549236 6 C -0.000239 0.000062 0.001359 -0.080410 0.549236 5.188407 7 H 0.395922 -0.051125 0.002690 -0.000067 0.000013 0.000005 8 H -0.040898 0.399252 -0.040176 -0.000010 0.000224 -0.000010 9 H -0.000010 0.000224 -0.000010 -0.040176 0.399252 -0.040898 10 H -0.000006 0.000023 0.000012 -0.001792 -0.055169 0.400198 11 H 0.000005 0.000013 -0.000067 0.002690 -0.051125 0.395922 12 H 0.400198 -0.055169 -0.001792 0.000012 0.000023 -0.000006 13 H 0.001019 -0.050418 0.386927 -0.045248 0.002738 -0.000034 14 H 0.001158 -0.051274 0.394194 -0.038784 0.002639 -0.000008 15 H -0.000008 0.002639 -0.038784 0.394194 -0.051274 0.001158 16 H -0.000034 0.002738 -0.045248 0.386927 -0.050418 0.001019 7 8 9 10 11 12 1 C 0.395922 -0.040898 -0.000010 -0.000006 0.000005 0.400198 2 C -0.051125 0.399252 0.000224 0.000023 0.000013 -0.055169 3 C 0.002690 -0.040176 -0.000010 0.000012 -0.000067 -0.001792 4 C -0.000067 -0.000010 -0.040176 -0.001792 0.002690 0.000012 5 C 0.000013 0.000224 0.399252 -0.055169 -0.051125 0.000023 6 C 0.000005 -0.000010 -0.040898 0.400198 0.395922 -0.000006 7 H 0.467945 -0.002060 -0.000002 0.000000 0.000000 -0.021773 8 H -0.002060 0.460029 0.001108 0.000001 -0.000002 0.002321 9 H -0.000002 0.001108 0.460029 0.002321 -0.002060 0.000001 10 H 0.000000 0.000001 0.002321 0.470764 -0.021773 0.000000 11 H 0.000000 -0.000002 -0.002060 -0.021773 0.467945 0.000000 12 H -0.021773 0.002321 0.000001 0.000000 0.000000 0.470764 13 H -0.000069 -0.000619 0.000061 -0.000001 0.000001 0.000068 14 H 0.000068 0.002229 -0.000007 -0.000005 0.000001 0.002468 15 H 0.000001 -0.000007 0.002229 0.002468 0.000068 -0.000005 16 H 0.000001 0.000061 -0.000619 0.000068 -0.000069 -0.000001 13 14 15 16 1 C 0.001019 0.001158 -0.000008 -0.000034 2 C -0.050418 -0.051274 0.002639 0.002738 3 C 0.386927 0.394194 -0.038784 -0.045248 4 C -0.045248 -0.038784 0.394194 0.386927 5 C 0.002738 0.002639 -0.051274 -0.050418 6 C -0.000034 -0.000008 0.001158 0.001019 7 H -0.000069 0.000068 0.000001 0.000001 8 H -0.000619 0.002229 -0.000007 0.000061 9 H 0.000061 -0.000007 0.002229 -0.000619 10 H -0.000001 -0.000005 0.002468 0.000068 11 H 0.000001 0.000001 0.000068 -0.000069 12 H 0.000068 0.002468 -0.000005 -0.000001 13 H 0.508884 -0.024111 0.001908 -0.003620 14 H -0.024111 0.491307 -0.004434 0.001908 15 H 0.001908 -0.004434 0.491307 -0.024111 16 H -0.003620 0.001908 -0.024111 0.508884 Mulliken charges: 1 1 C -0.415761 2 C -0.203626 3 C -0.455675 4 C -0.455675 5 C -0.203626 6 C -0.415761 7 H 0.208453 8 H 0.218556 9 H 0.218556 10 H 0.202891 11 H 0.208453 12 H 0.202891 13 H 0.222514 14 H 0.222649 15 H 0.222649 16 H 0.222514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004418 2 C 0.014930 3 C -0.010512 4 C -0.010512 5 C 0.014930 6 C -0.004418 Electronic spatial extent (au): = 733.3238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0659 Y= 0.3588 Z= 0.0000 Tot= 0.3648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4213 YY= -38.3382 ZZ= -41.5585 XY= -0.4724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3514 YY= 0.4344 ZZ= -2.7858 XY= -0.4724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4845 YYY= 0.6962 ZZZ= 0.0000 XYY= 1.9193 XXY= -0.5456 XXZ= 0.0000 XZZ= -4.2029 YZZ= -7.8913 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2358 YYYY= -255.8574 ZZZZ= -702.5164 XXXY= 3.5846 XXXZ= 0.0000 YYYX= 4.4093 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6001 XXZZ= -119.0003 YYZZ= -137.1974 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7048 N-N= 2.186106192202D+02 E-N=-9.754757096613D+02 KE= 2.312653734847D+02 Symmetry A' KE= 1.162286726832D+02 Symmetry A" KE= 1.150367008016D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|DD611|03-Dec-2013| 0||# opt rhf/3-21g geom=connectivity||Title Card Required||0,1|C,0.167 4772839,0.9974665935,2.1736574625|C,-0.4399614212,0.1055737787,1.42079 08802|C,0.2416960928,-1.0845747556,0.7882576466|C,0.2416960928,-1.0845 747556,-0.7882576466|C,-0.4399614212,0.1055737787,-1.4207908802|C,0.16 74772839,0.9974665935,-2.1736574625|H,-0.3612386882,1.821438818,2.6136 523461|H,-1.4965748942,0.1966953367,1.2415304856|H,-1.4965748942,0.196 6953367,-1.2415304856|H,1.2208176278,0.9431576221,-2.3790036894|H,-0.3 612386882,1.821438818,-2.6136523461|H,1.2208176278,0.9431576221,2.3790 036894|H,-0.2464504175,-1.9894305032,1.1359824339|H,1.2670094169,-1.12 43458892,1.1352376676|H,1.2670094169,-1.1243458892,-1.1352376676|H,-0. 2464504175,-1.9894305032,-1.1359824339||Version=EM64W-G09RevD.01|State =1-A'|HF=-231.6830255|RMSD=4.621e-009|RMSF=7.694e-006|Dipole=-0.020889 3,-0.1419926,0.|Quadrupole=1.7714001,0.2997761,-2.0711762,-0.2995811,0 .,0.|PG=CS [X(C6H10)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 17:02:51 2013.