Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4720. 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 04-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\mamboatircopt.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; ---- ircb ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69653 0.8827 0.78852 C 0.43997 0.10912 1.41372 C 0.29101 -0.98859 2.12392 C 0.29101 -0.98859 -2.12392 C 0.43997 0.10912 -1.41372 C -0.69653 0.8827 -0.78852 H -1.63468 0.46696 1.13525 H -0.65478 1.90922 1.13792 H 1.42623 0.51034 1.26005 H -0.67604 -1.42278 2.30067 H 1.12908 -1.50211 2.55523 H 1.12908 -1.50211 -2.55523 H -0.67604 -1.42278 -2.30067 H 1.42623 0.51034 -1.26005 H -0.65478 1.90922 -1.13792 H -1.63468 0.46696 -1.13525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 estimate D2E/DX2 ! ! R2 R(1,6) 1.577 estimate D2E/DX2 ! ! R3 R(1,7) 1.0831 estimate D2E/DX2 ! ! R4 R(1,8) 1.0852 estimate D2E/DX2 ! ! R5 R(2,3) 1.3159 estimate D2E/DX2 ! ! R6 R(2,9) 1.0758 estimate D2E/DX2 ! ! R7 R(3,10) 1.0747 estimate D2E/DX2 ! ! R8 R(3,11) 1.0734 estimate D2E/DX2 ! ! R9 R(4,5) 1.3159 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0747 estimate D2E/DX2 ! ! R12 R(5,6) 1.5103 estimate D2E/DX2 ! ! R13 R(5,14) 1.0758 estimate D2E/DX2 ! ! R14 R(6,15) 1.0852 estimate D2E/DX2 ! ! R15 R(6,16) 1.0831 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4542 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.8241 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.802 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.6694 estimate D2E/DX2 ! ! A5 A(6,1,8) 108.7828 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.0582 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4391 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.0861 estimate D2E/DX2 ! ! A9 A(3,2,9) 119.4721 estimate D2E/DX2 ! ! A10 A(2,3,10) 121.8476 estimate D2E/DX2 ! ! A11 A(2,3,11) 121.843 estimate D2E/DX2 ! ! A12 A(10,3,11) 116.3089 estimate D2E/DX2 ! ! A13 A(5,4,12) 121.843 estimate D2E/DX2 ! ! A14 A(5,4,13) 121.8476 estimate D2E/DX2 ! ! A15 A(12,4,13) 116.3089 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.4391 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.4721 estimate D2E/DX2 ! ! A18 A(6,5,14) 116.0861 estimate D2E/DX2 ! ! A19 A(1,6,5) 114.4542 estimate D2E/DX2 ! ! A20 A(1,6,15) 108.7828 estimate D2E/DX2 ! ! A21 A(1,6,16) 108.6694 estimate D2E/DX2 ! ! A22 A(5,6,15) 108.802 estimate D2E/DX2 ! ! A23 A(5,6,16) 108.8241 estimate D2E/DX2 ! ! A24 A(15,6,16) 107.0582 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -114.0208 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 66.5862 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 7.7519 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -171.6411 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 124.0763 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -55.3167 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -121.9134 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 121.8573 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.8573 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 116.2293 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 121.9134 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -116.2293 estimate D2E/DX2 ! ! D16 D(1,2,3,10) 0.6752 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -179.5881 estimate D2E/DX2 ! ! D18 D(9,2,3,10) -179.9511 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -0.2144 estimate D2E/DX2 ! ! D20 D(12,4,5,6) 179.5881 estimate D2E/DX2 ! ! D21 D(12,4,5,14) 0.2144 estimate D2E/DX2 ! ! D22 D(13,4,5,6) -0.6752 estimate D2E/DX2 ! ! D23 D(13,4,5,14) 179.9511 estimate D2E/DX2 ! ! D24 D(4,5,6,1) 114.0208 estimate D2E/DX2 ! ! D25 D(4,5,6,15) -124.0763 estimate D2E/DX2 ! ! D26 D(4,5,6,16) -7.7519 estimate D2E/DX2 ! ! D27 D(14,5,6,1) -66.5862 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 55.3167 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 171.6411 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 -0.696525 0.882699 0.788524 2 6 0 0.439966 0.109115 1.413724 3 6 0 0.291009 -0.988590 2.123918 4 6 0 0.291009 -0.988590 -2.123918 5 6 0 0.439966 0.109115 -1.413724 6 6 0 -0.696525 0.882699 -0.788524 7 1 0 -1.634683 0.466956 1.135245 8 1 0 -0.654778 1.909218 1.137924 9 1 0 1.426233 0.510339 1.260053 10 1 0 -0.676037 -1.422780 2.300671 11 1 0 1.129079 -1.502113 2.555225 12 1 0 1.129079 -1.502113 -2.555225 13 1 0 -0.676037 -1.422780 -2.300671 14 1 0 1.426233 0.510339 -1.260053 15 1 0 -0.654778 1.909218 -1.137924 16 1 0 -1.634683 0.466956 -1.135245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502044 1.315872 0.000000 4 C 3.599898 3.707028 4.247836 0.000000 5 C 2.596139 2.827448 3.707028 1.315872 0.000000 6 C 1.577048 2.596139 3.599898 2.502044 1.510271 7 H 1.083143 2.123622 2.608520 4.055743 3.305974 8 H 1.085156 2.124830 3.203746 4.464462 3.309040 9 H 2.206149 1.075787 2.069247 3.871276 2.877983 10 H 2.757216 2.092568 1.074682 4.549801 4.169999 11 H 3.484450 2.091401 1.073356 4.781260 4.338604 12 H 4.494532 4.338604 4.781260 1.073356 2.091401 13 H 3.854709 4.169999 4.549801 1.074682 2.092568 14 H 2.973453 2.877983 3.871276 2.069247 1.075787 15 H 2.183274 3.309040 4.464462 3.203746 2.124830 16 H 2.180337 3.305974 4.055743 2.608520 2.123622 6 7 8 9 10 6 C 0.000000 7 H 2.180337 0.000000 8 H 2.183274 1.743657 0.000000 9 H 2.973453 3.063767 2.510455 0.000000 10 H 3.854709 2.418330 3.529114 3.039634 0.000000 11 H 4.494532 3.678581 4.102203 2.411583 1.824701 12 H 3.484450 5.013500 5.334667 4.323726 5.181164 13 H 2.757216 4.036784 4.788173 4.564564 4.601342 14 H 2.206149 3.886971 3.469548 2.520106 4.564564 15 H 1.085156 2.864896 2.275848 3.469548 4.788173 16 H 1.083143 2.270490 2.864896 3.886971 4.036784 11 12 13 14 15 11 H 0.000000 12 H 5.110450 0.000000 13 H 5.181164 1.824701 0.000000 14 H 4.323726 2.411583 3.039634 0.000000 15 H 5.334667 4.102203 3.529114 2.510455 0.000000 16 H 5.013500 3.678581 2.418330 3.063767 1.743657 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 -0.195820 1.102350 0.788524 2 6 0 0.448245 -0.112239 1.413724 3 6 0 -0.195820 -1.013530 2.123918 4 6 0 -0.195820 -1.013530 -2.123918 5 6 0 0.448245 -0.112239 -1.413724 6 6 0 -0.195820 1.102350 -0.788524 7 1 0 -1.219567 1.172527 1.135245 8 1 0 0.320203 1.990721 1.137924 9 1 0 1.507763 -0.217711 1.260053 10 1 0 -1.253725 -0.946184 2.300671 11 1 0 0.305697 -1.858839 2.555225 12 1 0 0.305697 -1.858839 -2.555225 13 1 0 -1.253725 -0.946184 -2.300671 14 1 0 1.507763 -0.217711 -1.260053 15 1 0 0.320203 1.990721 -1.137924 16 1 0 -1.219567 1.172527 -1.135245 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5206148 2.2860763 1.8227706 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 219.0719258017 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) = -231.682981527 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 -1.04763 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58393 -0.56072 -0.52346 -0.49381 -0.48186 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35631 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 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84212 0.92865 0.94561 Alpha virt. eigenvalues -- 0.95152 0.97933 1.01068 1.02259 1.08170 Alpha virt. eigenvalues -- 1.08318 1.09249 1.10226 1.12332 1.13234 Alpha virt. eigenvalues -- 1.17162 1.20484 1.26890 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35832 1.37640 1.40092 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59530 1.69066 1.69494 Alpha virt. eigenvalues -- 1.76721 1.92580 1.95782 2.14928 2.25499 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449932 0.273400 -0.080677 0.001234 -0.066235 0.219590 2 C 0.273400 5.266308 0.548941 0.000078 -0.016519 -0.066235 3 C -0.080677 0.548941 5.187930 -0.000279 0.000078 0.001234 4 C 0.001234 0.000078 -0.000279 5.187930 0.548941 -0.080677 5 C -0.066235 -0.016519 0.000078 0.548941 5.266308 0.273400 6 C 0.219590 -0.066235 0.001234 -0.080677 0.273400 5.449932 7 H 0.394155 -0.051180 0.001106 0.000000 0.002677 -0.038855 8 H 0.387063 -0.049893 0.001226 -0.000032 0.002763 -0.044977 9 H -0.040296 0.399457 -0.040924 -0.000010 0.000221 0.000131 10 H -0.001809 -0.055099 0.400191 -0.000009 0.000029 0.000013 11 H 0.002687 -0.051075 0.395933 0.000007 0.000017 -0.000069 12 H -0.000069 0.000017 0.000007 0.395933 -0.051075 0.002687 13 H 0.000013 0.000029 -0.000009 0.400191 -0.055099 -0.001809 14 H 0.000131 0.000221 -0.000010 -0.040924 0.399457 -0.040296 15 H -0.044977 0.002763 -0.000032 0.001226 -0.049893 0.387063 16 H -0.038855 0.002677 0.000000 0.001106 -0.051180 0.394155 7 8 9 10 11 12 1 C 0.394155 0.387063 -0.040296 -0.001809 0.002687 -0.000069 2 C -0.051180 -0.049893 0.399457 -0.055099 -0.051075 0.000017 3 C 0.001106 0.001226 -0.040924 0.400191 0.395933 0.000007 4 C 0.000000 -0.000032 -0.000010 -0.000009 0.000007 0.395933 5 C 0.002677 0.002763 0.000221 0.000029 0.000017 -0.051075 6 C -0.038855 -0.044977 0.000131 0.000013 -0.000069 0.002687 7 H 0.491358 -0.024084 0.002234 0.002441 0.000066 0.000001 8 H -0.024084 0.508364 -0.000748 0.000063 -0.000067 0.000001 9 H 0.002234 -0.000748 0.460227 0.002321 -0.002069 -0.000002 10 H 0.002441 0.000063 0.002321 0.471030 -0.021811 0.000000 11 H 0.000066 -0.000067 -0.002069 -0.021811 0.468128 0.000000 12 H 0.000001 0.000001 -0.000002 0.000000 0.000000 0.468128 13 H -0.000005 -0.000001 0.000001 0.000000 0.000000 -0.021811 14 H -0.000009 0.000056 0.000980 0.000001 -0.000002 -0.002069 15 H 0.001904 -0.003544 0.000056 -0.000001 0.000001 -0.000067 16 H -0.004466 0.001904 -0.000009 -0.000005 0.000001 0.000066 13 14 15 16 1 C 0.000013 0.000131 -0.044977 -0.038855 2 C 0.000029 0.000221 0.002763 0.002677 3 C -0.000009 -0.000010 -0.000032 0.000000 4 C 0.400191 -0.040924 0.001226 0.001106 5 C -0.055099 0.399457 -0.049893 -0.051180 6 C -0.001809 -0.040296 0.387063 0.394155 7 H -0.000005 -0.000009 0.001904 -0.004466 8 H -0.000001 0.000056 -0.003544 0.001904 9 H 0.000001 0.000980 0.000056 -0.000009 10 H 0.000000 0.000001 -0.000001 -0.000005 11 H 0.000000 -0.000002 0.000001 0.000001 12 H -0.021811 -0.002069 -0.000067 0.000066 13 H 0.471030 0.002321 0.000063 0.002441 14 H 0.002321 0.460227 -0.000748 0.002234 15 H 0.000063 -0.000748 0.508364 -0.024084 16 H 0.002441 0.002234 -0.024084 0.491358 Mulliken charges: 1 1 C -0.455287 2 C -0.203892 3 C -0.414716 4 C -0.414716 5 C -0.203892 6 C -0.455287 7 H 0.222658 8 H 0.221907 9 H 0.218431 10 H 0.202644 11 H 0.208255 12 H 0.208255 13 H 0.202644 14 H 0.218431 15 H 0.221907 16 H 0.222658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010721 2 C 0.014539 3 C -0.003817 4 C -0.003817 5 C 0.014539 6 C -0.010721 Electronic spatial extent (au): = 723.8768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0638 Y= 0.3503 Z= 0.0000 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3457 YY= -38.2173 ZZ= -41.7796 XY= -0.3319 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4352 YY= 0.5636 ZZ= -2.9987 XY= -0.3319 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4574 YYY= 0.4377 ZZZ= 0.0000 XYY= 1.7720 XXY= -0.5890 XXZ= 0.0000 XZZ= -3.6266 YZZ= -7.4742 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6300 YYYY= -261.1914 ZZZZ= -685.2532 XXXY= 3.3739 XXXZ= 0.0000 YYYX= 3.9981 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6145 XXZZ= -115.8848 YYZZ= -134.9241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7255 N-N= 2.190719258017D+02 E-N=-9.764096765891D+02 KE= 2.312657966408D+02 Symmetry A' KE= 1.162207134992D+02 Symmetry A" KE= 1.150450831416D+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 0.000009878 -0.000072537 0.000004716 2 6 0.000008989 -0.000268209 0.000187283 3 6 -0.000032426 0.000312321 0.000133786 4 6 -0.000032426 0.000312321 -0.000133786 5 6 0.000008989 -0.000268209 -0.000187283 6 6 0.000009878 -0.000072537 -0.000004716 7 1 0.000001220 -0.000003289 -0.000001054 8 1 0.000001991 -0.000005762 -0.000001510 9 1 -0.000066509 -0.000069466 0.000020287 10 1 0.000078034 0.000083818 0.000002284 11 1 -0.000001177 0.000023125 0.000018290 12 1 -0.000001177 0.000023125 -0.000018290 13 1 0.000078034 0.000083818 -0.000002284 14 1 -0.000066509 -0.000069466 -0.000020287 15 1 0.000001991 -0.000005762 0.000001510 16 1 0.000001220 -0.000003289 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312321 RMS 0.000102606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030310 RMS 0.000240012 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=-6.23291408D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02837420 RMS(Int)= 0.00018019 Iteration 2 RMS(Cart)= 0.00030269 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000428 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00010 0.00000 0.00031 0.00031 2.85431 R2 2.98019 0.00036 0.00000 0.00143 0.00143 2.98162 R3 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R4 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 R5 2.48664 -0.00027 0.00000 -0.00043 -0.00043 2.48621 R6 2.03294 -0.00009 0.00000 -0.00025 -0.00025 2.03270 R7 2.03085 -0.00010 0.00000 -0.00028 -0.00028 2.03057 R8 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R9 2.48664 -0.00027 0.00000 -0.00043 -0.00043 2.48621 R10 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R11 2.03085 -0.00010 0.00000 -0.00028 -0.00028 2.03057 R12 2.85400 0.00010 0.00000 0.00031 0.00031 2.85431 R13 2.03294 -0.00009 0.00000 -0.00025 -0.00025 2.03270 R14 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 R15 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 A1 1.99760 0.00103 0.00000 0.00509 0.00509 2.00269 A2 1.89934 -0.00032 0.00000 0.00001 0.00000 1.89934 A3 1.89895 -0.00031 0.00000 -0.00229 -0.00228 1.89667 A4 1.89664 -0.00015 0.00000 0.00092 0.00091 1.89755 A5 1.89862 -0.00042 0.00000 -0.00320 -0.00320 1.89542 A6 1.86852 0.00013 0.00000 -0.00088 -0.00088 1.86764 A7 2.17187 0.00002 0.00000 0.00008 0.00007 2.17194 A8 2.02608 0.00003 0.00000 0.00017 0.00016 2.02624 A9 2.08518 -0.00005 0.00000 -0.00033 -0.00034 2.08485 A10 2.12664 -0.00003 0.00000 -0.00019 -0.00019 2.12645 A11 2.12656 0.00001 0.00000 0.00005 0.00005 2.12661 A12 2.02997 0.00002 0.00000 0.00015 0.00015 2.03012 A13 2.12656 0.00001 0.00000 0.00005 0.00005 2.12661 A14 2.12664 -0.00003 0.00000 -0.00019 -0.00019 2.12645 A15 2.02997 0.00002 0.00000 0.00015 0.00015 2.03012 A16 2.17187 0.00002 0.00000 0.00008 0.00007 2.17194 A17 2.08518 -0.00005 0.00000 -0.00033 -0.00034 2.08485 A18 2.02608 0.00003 0.00000 0.00017 0.00016 2.02624 A19 1.99760 0.00103 0.00000 0.00509 0.00509 2.00269 A20 1.89862 -0.00042 0.00000 -0.00320 -0.00320 1.89542 A21 1.89664 -0.00015 0.00000 0.00092 0.00091 1.89755 A22 1.89895 -0.00031 0.00000 -0.00229 -0.00228 1.89667 A23 1.89934 -0.00032 0.00000 0.00001 0.00000 1.89934 A24 1.86852 0.00013 0.00000 -0.00088 -0.00088 1.86764 D1 -1.99004 -0.00033 0.00000 -0.02831 -0.02831 -2.01835 D2 1.16215 -0.00018 0.00000 -0.01972 -0.01972 1.14243 D3 0.13530 -0.00006 0.00000 -0.02364 -0.02364 0.11166 D4 -2.99570 0.00009 0.00000 -0.01505 -0.01505 -3.01075 D5 2.16554 -0.00025 0.00000 -0.02593 -0.02593 2.13961 D6 -0.96546 -0.00010 0.00000 -0.01735 -0.01734 -0.98280 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12779 0.00002 0.00000 0.00187 0.00188 -2.12591 D9 2.12681 0.00017 0.00000 0.00416 0.00417 2.13098 D10 -2.12681 -0.00017 0.00000 -0.00416 -0.00417 -2.13098 D11 2.02858 -0.00016 0.00000 -0.00229 -0.00229 2.02629 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12779 -0.00002 0.00000 -0.00187 -0.00188 2.12591 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02858 0.00016 0.00000 0.00229 0.00229 -2.02629 D16 0.01178 0.00004 0.00000 0.00334 0.00334 0.01512 D17 -3.13440 0.00010 0.00000 0.00518 0.00518 -3.12923 D18 -3.14074 -0.00011 0.00000 -0.00552 -0.00552 3.13693 D19 -0.00374 -0.00005 0.00000 -0.00368 -0.00368 -0.00742 D20 3.13440 -0.00010 0.00000 -0.00518 -0.00518 3.12923 D21 0.00374 0.00005 0.00000 0.00368 0.00368 0.00742 D22 -0.01178 -0.00004 0.00000 -0.00334 -0.00334 -0.01512 D23 3.14074 0.00011 0.00000 0.00552 0.00552 -3.13693 D24 1.99004 0.00033 0.00000 0.02831 0.02831 2.01835 D25 -2.16554 0.00025 0.00000 0.02593 0.02593 -2.13961 D26 -0.13530 0.00006 0.00000 0.02364 0.02364 -0.11166 D27 -1.16215 0.00018 0.00000 0.01972 0.01972 -1.14243 D28 0.96546 0.00010 0.00000 0.01735 0.01734 0.98280 D29 2.99570 -0.00009 0.00000 0.01505 0.01505 3.01075 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.099778 0.001800 NO RMS Displacement 0.028317 0.001200 NO Predicted change in Energy=-3.137686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695033 0.871186 0.788902 2 6 0 0.440959 0.102295 1.421159 3 6 0 0.289567 -0.976360 2.159063 4 6 0 0.289567 -0.976360 -2.159063 5 6 0 0.440959 0.102295 -1.421159 6 6 0 -0.695033 0.871186 -0.788902 7 1 0 -1.633543 0.457020 1.136555 8 1 0 -0.654008 1.898839 1.135011 9 1 0 1.428452 0.495001 1.254793 10 1 0 -0.679147 -1.398753 2.353471 11 1 0 1.127017 -1.484384 2.598003 12 1 0 1.127017 -1.484384 -2.598003 13 1 0 -0.679147 -1.398753 -2.353471 14 1 0 1.428452 0.495001 -1.254793 15 1 0 -0.654008 1.898839 -1.135011 16 1 0 -1.633543 0.457020 -1.136555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510437 0.000000 3 C 2.502040 1.315644 0.000000 4 C 3.615711 3.742247 4.318127 0.000000 5 C 2.601162 2.842318 3.742247 1.315644 0.000000 6 C 1.577804 2.601162 3.615711 2.502040 1.510437 7 H 1.083143 2.123768 2.607385 4.076031 3.312294 8 H 1.085148 2.123300 3.194650 4.473034 3.310669 9 H 2.206300 1.075657 2.068736 3.887978 2.879250 10 H 2.756946 2.092126 1.074532 4.634630 4.213742 11 H 3.484454 2.091217 1.073349 4.856861 4.375145 12 H 4.509956 4.375145 4.856861 1.073349 2.091217 13 H 3.876517 4.213742 4.634630 1.074532 2.092126 14 H 2.971093 2.879250 3.887978 2.068736 1.075657 15 H 2.181558 3.310669 4.473034 3.194650 2.123300 16 H 2.181678 3.312294 4.076031 2.607385 2.123768 6 7 8 9 10 6 C 0.000000 7 H 2.181678 0.000000 8 H 2.181558 1.743082 0.000000 9 H 2.971093 3.064513 2.514309 0.000000 10 H 3.876517 2.415709 3.515593 3.038976 0.000000 11 H 4.509956 3.677713 4.093726 2.411025 1.824653 12 H 3.484454 5.033554 5.343561 4.341989 5.271306 13 H 2.756946 4.066331 4.800443 4.587794 4.706943 14 H 2.206300 3.885332 3.466780 2.509586 4.587794 15 H 1.085148 2.863275 2.270022 3.466780 4.800443 16 H 1.083143 2.273110 2.863275 3.885332 4.066331 11 12 13 14 15 11 H 0.000000 12 H 5.196007 0.000000 13 H 5.271306 1.824653 0.000000 14 H 4.341989 2.411025 3.038976 0.000000 15 H 5.343561 4.093726 3.515593 2.514309 0.000000 16 H 5.033554 3.677713 2.415709 3.064513 1.743082 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 -0.195024 1.093550 0.788902 2 6 0 0.445879 -0.119263 1.421159 3 6 0 -0.195024 -0.999979 2.159063 4 6 0 -0.195024 -0.999979 -2.159063 5 6 0 0.445879 -0.119263 -1.421159 6 6 0 -0.195024 1.093550 -0.788902 7 1 0 -1.218047 1.169434 1.136555 8 1 0 0.324493 1.981163 1.135011 9 1 0 1.502037 -0.237124 1.254793 10 1 0 -1.248572 -0.917150 2.353471 11 1 0 0.305102 -1.842170 2.598003 12 1 0 0.305102 -1.842170 -2.598003 13 1 0 -1.248572 -0.917150 -2.353471 14 1 0 1.502037 -0.237124 -1.254793 15 1 0 0.324493 1.981163 -1.135011 16 1 0 -1.218047 1.169434 -1.136555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6135397 2.2366279 1.7989320 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 218.6815132657 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: "H:\3rdyearphylab\mamboatircopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001558 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) = -231.683016678 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 0.000066642 0.000023931 -0.000379389 2 6 -0.000015480 0.000215049 -0.000124278 3 6 -0.000048798 -0.000019079 0.000192509 4 6 -0.000048798 -0.000019079 -0.000192509 5 6 -0.000015480 0.000215049 0.000124278 6 6 0.000066642 0.000023931 0.000379389 7 1 0.000000710 -0.000095873 -0.000113174 8 1 -0.000020332 0.000067371 0.000123561 9 1 0.000016755 -0.000141383 -0.000203273 10 1 0.000005398 -0.000081357 -0.000085890 11 1 -0.000004894 0.000031341 0.000032637 12 1 -0.000004894 0.000031341 -0.000032637 13 1 0.000005398 -0.000081357 0.000085890 14 1 0.000016755 -0.000141383 0.000203273 15 1 -0.000020332 0.000067371 -0.000123561 16 1 0.000000710 -0.000095873 0.000113174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379389 RMS 0.000124263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557298 RMS 0.000102705 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= -3.52D-05 DEPred=-3.14D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 5.0454D-01 2.3627D-01 Trust test= 1.12D+00 RLast= 7.88D-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 0.28744 0.31323 0.31739 Eigenvalues --- 0.35378 0.35482 0.35617 0.35617 0.36508 Eigenvalues --- 0.36515 0.36645 0.36680 0.36809 0.36809 Eigenvalues --- 0.62971 0.63438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.22614247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15963 -0.15963 Iteration 1 RMS(Cart)= 0.01365361 RMS(Int)= 0.00007116 Iteration 2 RMS(Cart)= 0.00010068 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 4.76D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85431 -0.00012 0.00005 -0.00040 -0.00035 2.85396 R2 2.98162 -0.00056 0.00023 -0.00240 -0.00217 2.97944 R3 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R4 2.05063 0.00010 0.00000 0.00033 0.00033 2.05096 R5 2.48621 0.00014 -0.00007 0.00022 0.00015 2.48636 R6 2.03270 0.00000 -0.00004 -0.00004 -0.00008 2.03262 R7 2.03057 0.00001 -0.00005 0.00001 -0.00004 2.03054 R8 2.02834 -0.00001 0.00000 -0.00002 -0.00002 2.02832 R9 2.48621 0.00014 -0.00007 0.00022 0.00015 2.48636 R10 2.02834 -0.00001 0.00000 -0.00002 -0.00002 2.02832 R11 2.03057 0.00001 -0.00005 0.00001 -0.00004 2.03054 R12 2.85431 -0.00012 0.00005 -0.00040 -0.00035 2.85396 R13 2.03270 0.00000 -0.00004 -0.00004 -0.00008 2.03262 R14 2.05063 0.00010 0.00000 0.00033 0.00033 2.05096 R15 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 A1 2.00269 -0.00025 0.00081 -0.00103 -0.00022 2.00247 A2 1.89934 0.00009 0.00000 -0.00005 -0.00005 1.89929 A3 1.89667 0.00005 -0.00036 0.00024 -0.00012 1.89655 A4 1.89755 0.00001 0.00014 -0.00053 -0.00039 1.89716 A5 1.89542 0.00013 -0.00051 0.00089 0.00038 1.89580 A6 1.86764 -0.00001 -0.00014 0.00059 0.00045 1.86809 A7 2.17194 -0.00002 0.00001 -0.00009 -0.00008 2.17186 A8 2.02624 0.00001 0.00003 0.00008 0.00010 2.02635 A9 2.08485 0.00001 -0.00005 0.00004 -0.00001 2.08483 A10 2.12645 0.00002 -0.00003 0.00014 0.00011 2.12656 A11 2.12661 -0.00002 0.00001 -0.00011 -0.00010 2.12650 A12 2.03012 -0.00001 0.00002 -0.00003 -0.00001 2.03011 A13 2.12661 -0.00002 0.00001 -0.00011 -0.00010 2.12650 A14 2.12645 0.00002 -0.00003 0.00014 0.00011 2.12656 A15 2.03012 -0.00001 0.00002 -0.00003 -0.00001 2.03011 A16 2.17194 -0.00002 0.00001 -0.00009 -0.00008 2.17186 A17 2.08485 0.00001 -0.00005 0.00004 -0.00001 2.08483 A18 2.02624 0.00001 0.00003 0.00008 0.00010 2.02635 A19 2.00269 -0.00025 0.00081 -0.00103 -0.00022 2.00247 A20 1.89542 0.00013 -0.00051 0.00089 0.00038 1.89580 A21 1.89755 0.00001 0.00014 -0.00053 -0.00039 1.89716 A22 1.89667 0.00005 -0.00036 0.00024 -0.00012 1.89655 A23 1.89934 0.00009 0.00000 -0.00005 -0.00005 1.89929 A24 1.86764 -0.00001 -0.00014 0.00059 0.00045 1.86809 D1 -2.01835 0.00000 -0.00452 -0.01225 -0.01677 -2.03511 D2 1.14243 -0.00004 -0.00315 -0.01445 -0.01760 1.12483 D3 0.11166 -0.00010 -0.00377 -0.01369 -0.01746 0.09420 D4 -3.01075 -0.00014 -0.00240 -0.01589 -0.01829 -3.02904 D5 2.13961 -0.00003 -0.00414 -0.01288 -0.01702 2.12259 D6 -0.98280 -0.00008 -0.00277 -0.01508 -0.01785 -1.00065 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12591 0.00001 0.00030 -0.00028 0.00002 -2.12589 D9 2.13098 -0.00005 0.00067 -0.00118 -0.00051 2.13047 D10 -2.13098 0.00005 -0.00067 0.00118 0.00051 -2.13047 D11 2.02629 0.00006 -0.00037 0.00089 0.00053 2.02682 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12591 -0.00001 -0.00030 0.00028 -0.00002 2.12589 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02629 -0.00006 0.00037 -0.00089 -0.00053 -2.02682 D16 0.01512 0.00008 0.00053 0.00242 0.00295 0.01807 D17 -3.12923 0.00002 0.00083 0.00034 0.00117 -3.12806 D18 3.13693 0.00012 -0.00088 0.00469 0.00381 3.14074 D19 -0.00742 0.00006 -0.00059 0.00261 0.00202 -0.00540 D20 3.12923 -0.00002 -0.00083 -0.00034 -0.00117 3.12806 D21 0.00742 -0.00006 0.00059 -0.00261 -0.00202 0.00540 D22 -0.01512 -0.00008 -0.00053 -0.00242 -0.00295 -0.01807 D23 -3.13693 -0.00012 0.00088 -0.00469 -0.00381 -3.14074 D24 2.01835 0.00000 0.00452 0.01225 0.01677 2.03511 D25 -2.13961 0.00003 0.00414 0.01288 0.01702 -2.12259 D26 -0.11166 0.00010 0.00377 0.01369 0.01746 -0.09420 D27 -1.14243 0.00004 0.00315 0.01445 0.01760 -1.12483 D28 0.98280 0.00008 0.00277 0.01508 0.01785 1.00065 D29 3.01075 0.00014 0.00240 0.01589 0.01829 3.02904 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.047830 0.001800 NO RMS Displacement 0.013652 0.001200 NO Predicted change in Energy=-8.668396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695421 0.867016 0.788327 2 6 0 0.441211 0.099128 1.420207 3 6 0 0.289598 -0.969343 2.172876 4 6 0 0.289598 -0.969343 -2.172876 5 6 0 0.441211 0.099128 -1.420207 6 6 0 -0.695421 0.867016 -0.788327 7 1 0 -1.633483 0.451505 1.135583 8 1 0 -0.655265 1.894739 1.134880 9 1 0 1.429650 0.483042 1.239793 10 1 0 -0.679701 -1.384844 2.378782 11 1 0 1.127676 -1.476400 2.611708 12 1 0 1.127676 -1.476400 -2.611708 13 1 0 -0.679701 -1.384844 -2.378782 14 1 0 1.429650 0.483042 -1.239793 15 1 0 -0.655265 1.894739 -1.134880 16 1 0 -1.633483 0.451505 -1.135583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510251 0.000000 3 C 2.501890 1.315723 0.000000 4 C 3.620939 3.751648 4.345751 0.000000 5 C 2.599848 2.840415 3.751648 1.315723 0.000000 6 C 1.576654 2.599848 3.620939 2.501890 1.510251 7 H 1.083142 2.123567 2.606343 4.082027 3.310678 8 H 1.085323 2.123180 3.189541 4.476268 3.309827 9 H 2.206169 1.075616 2.068764 3.880135 2.863565 10 H 2.756931 2.092244 1.074513 4.672233 4.229768 11 H 3.484250 2.091219 1.073339 4.883823 4.382906 12 H 4.513925 4.382906 4.883823 1.073339 2.091219 13 H 3.886091 4.229768 4.672233 1.074513 2.092244 14 H 2.962538 2.863565 3.880135 2.068764 1.075616 15 H 2.180952 3.309827 4.476268 3.189541 2.123180 16 H 2.180376 3.310678 4.082027 2.606343 2.123567 6 7 8 9 10 6 C 0.000000 7 H 2.180376 0.000000 8 H 2.180952 1.743513 0.000000 9 H 2.962538 3.065067 2.520072 0.000000 10 H 3.886091 2.414005 3.507642 3.039022 0.000000 11 H 4.513925 3.676923 4.089557 2.410965 1.824623 12 H 3.484250 5.038155 5.346062 4.331820 5.308482 13 H 2.756931 4.078313 4.806462 4.586114 4.757563 14 H 2.206169 3.876363 3.461044 2.479586 4.586114 15 H 1.085323 2.862662 2.269760 3.461044 4.806462 16 H 1.083142 2.271165 2.862662 3.876363 4.078313 11 12 13 14 15 11 H 0.000000 12 H 5.223417 0.000000 13 H 5.308482 1.824623 0.000000 14 H 4.331820 2.410965 3.039022 0.000000 15 H 5.346062 4.089557 3.507642 2.520072 0.000000 16 H 5.038155 3.676923 2.414005 3.065067 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 1.090632 0.788327 2 6 0 0.444333 -0.123327 1.420207 3 6 0 -0.194328 -0.993229 2.172876 4 6 0 -0.194328 -0.993229 -2.172876 5 6 0 0.444333 -0.123327 -1.420207 6 6 0 -0.194328 1.090632 -0.788327 7 1 0 -1.217384 1.167884 1.135583 8 1 0 0.326852 1.977311 1.134880 9 1 0 1.496846 -0.252234 1.239793 10 1 0 -1.244905 -0.901203 2.378782 11 1 0 0.304531 -1.836213 2.611708 12 1 0 0.304531 -1.836213 -2.611708 13 1 0 -1.244905 -0.901203 -2.378782 14 1 0 1.496846 -0.252234 -1.239793 15 1 0 0.326852 1.977311 -1.134880 16 1 0 -1.217384 1.167884 -1.135583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6559221 2.2214604 1.7919728 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 218.6306185748 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: "H:\3rdyearphylab\mamboatircopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001027 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) = -231.683024903 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 0.000007949 0.000082800 -0.000159370 2 6 0.000022514 0.000032672 -0.000026408 3 6 0.000016312 -0.000059249 0.000001218 4 6 0.000016312 -0.000059249 -0.000001218 5 6 0.000022514 0.000032672 0.000026408 6 6 0.000007949 0.000082800 0.000159370 7 1 0.000017733 -0.000014236 0.000027179 8 1 -0.000030709 -0.000025510 0.000119998 9 1 -0.000017334 -0.000027806 0.000056553 10 1 -0.000018125 -0.000002622 0.000016500 11 1 0.000001661 0.000013951 0.000023972 12 1 0.000001661 0.000013951 -0.000023972 13 1 -0.000018125 -0.000002622 -0.000016500 14 1 -0.000017334 -0.000027806 -0.000056553 15 1 -0.000030709 -0.000025510 -0.000119998 16 1 0.000017733 -0.000014236 -0.000027179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159370 RMS 0.000050526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117902 RMS 0.000045118 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= -8.22D-06 DEPred=-8.67D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 5.0454D-01 1.8349D-01 Trust test= 9.49D-01 RLast= 6.12D-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 --- 0.04138 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 0.23337 0.29079 0.31323 0.32058 Eigenvalues --- 0.35378 0.35485 0.35617 0.35617 0.36508 Eigenvalues --- 0.36527 0.36645 0.36683 0.36809 0.36810 Eigenvalues --- 0.62971 0.63424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.97661865D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92553 0.12186 -0.04738 Iteration 1 RMS(Cart)= 0.00154939 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 9.39D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85396 0.00006 0.00004 0.00009 0.00014 2.85410 R2 2.97944 0.00006 0.00023 -0.00018 0.00005 2.97950 R3 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R4 2.05096 0.00001 -0.00003 0.00008 0.00006 2.05102 R5 2.48636 0.00006 -0.00003 0.00013 0.00010 2.48646 R6 2.03262 -0.00004 -0.00001 -0.00009 -0.00009 2.03253 R7 2.03054 0.00002 -0.00001 0.00006 0.00005 2.03058 R8 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 R9 2.48636 0.00006 -0.00003 0.00013 0.00010 2.48646 R10 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 R11 2.03054 0.00002 -0.00001 0.00006 0.00005 2.03058 R12 2.85396 0.00006 0.00004 0.00009 0.00014 2.85410 R13 2.03262 -0.00004 -0.00001 -0.00009 -0.00009 2.03253 R14 2.05096 0.00001 -0.00003 0.00008 0.00006 2.05102 R15 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 A1 2.00247 0.00012 0.00026 0.00030 0.00056 2.00303 A2 1.89929 -0.00007 0.00000 -0.00082 -0.00082 1.89847 A3 1.89655 -0.00008 -0.00010 -0.00002 -0.00012 1.89643 A4 1.89716 -0.00004 0.00007 -0.00049 -0.00042 1.89674 A5 1.89580 0.00008 -0.00018 0.00134 0.00116 1.89696 A6 1.86809 -0.00002 -0.00008 -0.00035 -0.00042 1.86766 A7 2.17186 -0.00001 0.00001 -0.00008 -0.00007 2.17180 A8 2.02635 0.00005 0.00000 0.00029 0.00029 2.02664 A9 2.08483 -0.00004 -0.00001 -0.00022 -0.00024 2.08459 A10 2.12656 0.00000 -0.00002 0.00005 0.00004 2.12660 A11 2.12650 0.00000 0.00001 -0.00003 -0.00002 2.12648 A12 2.03011 0.00000 0.00001 -0.00002 -0.00001 2.03010 A13 2.12650 0.00000 0.00001 -0.00003 -0.00002 2.12648 A14 2.12656 0.00000 -0.00002 0.00005 0.00004 2.12660 A15 2.03011 0.00000 0.00001 -0.00002 -0.00001 2.03010 A16 2.17186 -0.00001 0.00001 -0.00008 -0.00007 2.17180 A17 2.08483 -0.00004 -0.00001 -0.00022 -0.00024 2.08459 A18 2.02635 0.00005 0.00000 0.00029 0.00029 2.02664 A19 2.00247 0.00012 0.00026 0.00030 0.00056 2.00303 A20 1.89580 0.00008 -0.00018 0.00134 0.00116 1.89696 A21 1.89716 -0.00004 0.00007 -0.00049 -0.00042 1.89674 A22 1.89655 -0.00008 -0.00010 -0.00002 -0.00012 1.89643 A23 1.89929 -0.00007 0.00000 -0.00082 -0.00082 1.89847 A24 1.86809 -0.00002 -0.00008 -0.00035 -0.00042 1.86766 D1 -2.03511 0.00004 -0.00009 -0.00025 -0.00035 -2.03546 D2 1.12483 0.00006 0.00038 0.00041 0.00079 1.12562 D3 0.09420 0.00002 0.00018 -0.00131 -0.00113 0.09308 D4 -3.02904 0.00004 0.00065 -0.00064 0.00001 -3.02903 D5 2.12259 -0.00008 0.00004 -0.00218 -0.00214 2.12045 D6 -1.00065 -0.00006 0.00051 -0.00151 -0.00101 -1.00165 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12589 -0.00003 0.00009 -0.00118 -0.00110 -2.12699 D9 2.13047 -0.00003 0.00024 -0.00123 -0.00100 2.12947 D10 -2.13047 0.00003 -0.00024 0.00123 0.00100 -2.12947 D11 2.02682 0.00000 -0.00015 0.00005 -0.00010 2.02672 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12589 0.00003 -0.00009 0.00118 0.00110 2.12699 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02682 0.00000 0.00015 -0.00005 0.00010 -2.02672 D16 0.01807 0.00000 -0.00006 0.00057 0.00051 0.01858 D17 -3.12806 0.00004 0.00016 0.00121 0.00137 -3.12669 D18 3.14074 -0.00002 -0.00054 -0.00011 -0.00066 3.14008 D19 -0.00540 0.00001 -0.00032 0.00053 0.00020 -0.00519 D20 3.12806 -0.00004 -0.00016 -0.00121 -0.00137 3.12669 D21 0.00540 -0.00001 0.00032 -0.00053 -0.00020 0.00519 D22 -0.01807 0.00000 0.00006 -0.00057 -0.00051 -0.01858 D23 -3.14074 0.00002 0.00054 0.00011 0.00066 -3.14008 D24 2.03511 -0.00004 0.00009 0.00025 0.00035 2.03546 D25 -2.12259 0.00008 -0.00004 0.00218 0.00214 -2.12045 D26 -0.09420 -0.00002 -0.00018 0.00131 0.00113 -0.09308 D27 -1.12483 -0.00006 -0.00038 -0.00041 -0.00079 -1.12562 D28 1.00065 0.00006 -0.00051 0.00151 0.00101 1.00165 D29 3.02904 -0.00004 -0.00065 0.00064 -0.00001 3.02903 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005608 0.001800 NO RMS Displacement 0.001549 0.001200 NO Predicted change in Energy=-6.992296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694819 0.866901 0.788341 2 6 0 0.441461 0.099008 1.421019 3 6 0 0.289225 -0.969026 2.174277 4 6 0 0.289225 -0.969026 -2.174277 5 6 0 0.441461 0.099008 -1.421019 6 6 0 -0.694819 0.866901 -0.788341 7 1 0 -1.632660 0.450533 1.135163 8 1 0 -0.655655 1.894288 1.136096 9 1 0 1.430059 0.482906 1.241747 10 1 0 -0.680256 -1.384382 2.379755 11 1 0 1.126910 -1.475384 2.614676 12 1 0 1.126910 -1.475384 -2.614676 13 1 0 -0.680256 -1.384382 -2.379755 14 1 0 1.430059 0.482906 -1.241747 15 1 0 -0.655655 1.894288 -1.136096 16 1 0 -1.632660 0.450533 -1.135163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510323 0.000000 3 C 2.501958 1.315777 0.000000 4 C 3.621612 3.753668 4.348554 0.000000 5 C 2.600397 2.842038 3.753668 1.315777 0.000000 6 C 1.576681 2.600397 3.621612 2.501958 1.510323 7 H 1.083140 2.123031 2.605484 4.081812 3.310531 8 H 1.085354 2.123176 3.188916 4.477716 3.311425 9 H 2.206386 1.075567 2.068628 3.883147 2.866187 10 H 2.757006 2.092335 1.074539 4.674571 4.231380 11 H 3.484322 2.091260 1.073344 4.887963 4.385816 12 H 4.515033 4.385816 4.887963 1.073344 2.091260 13 H 3.886555 4.231380 4.674571 1.074539 2.092335 14 H 2.963751 2.866187 3.883147 2.068628 1.075567 15 H 2.181861 3.311425 4.477716 3.188916 2.123176 16 H 2.180086 3.310531 4.081812 2.605484 2.123031 6 7 8 9 10 6 C 0.000000 7 H 2.180086 0.000000 8 H 2.181861 1.743263 0.000000 9 H 2.963751 3.064744 2.520588 0.000000 10 H 3.886555 2.413088 3.506703 3.038957 0.000000 11 H 4.515033 3.676050 4.088818 2.410754 1.824643 12 H 3.484322 5.038421 5.347946 4.335758 5.312106 13 H 2.757006 4.077822 4.807441 4.588624 4.759509 14 H 2.206386 3.876983 3.463574 2.483494 4.588624 15 H 1.085354 2.863143 2.272192 3.463574 4.807441 16 H 1.083140 2.270326 2.863143 3.876983 4.077822 11 12 13 14 15 11 H 0.000000 12 H 5.229352 0.000000 13 H 5.312106 1.824643 0.000000 14 H 4.335758 2.410754 3.038957 0.000000 15 H 5.347946 4.088818 3.506703 2.520588 0.000000 16 H 5.038421 3.676050 2.413088 3.064744 1.743263 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 1.090219 0.788341 2 6 0 0.444435 -0.123378 1.421019 3 6 0 -0.194295 -0.992801 2.174277 4 6 0 -0.194295 -0.992801 -2.174277 5 6 0 0.444435 -0.123378 -1.421019 6 6 0 -0.194295 1.090219 -0.788341 7 1 0 -1.217584 1.166289 1.135163 8 1 0 0.325574 1.977233 1.136096 9 1 0 1.497122 -0.252044 1.241747 10 1 0 -1.244993 -0.900891 2.379755 11 1 0 0.304813 -1.834827 2.614676 12 1 0 0.304813 -1.834827 -2.614676 13 1 0 -1.244993 -0.900891 -2.379755 14 1 0 1.497122 -0.252044 -1.241747 15 1 0 0.325574 1.977233 -1.136096 16 1 0 -1.217584 1.166289 -1.135163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6596058 2.2189356 1.7907336 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 218.6007517435 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: "H:\3rdyearphylab\mamboatircopt.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) = -231.683025428 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 -0.000034764 -0.000014772 -0.000111803 2 6 0.000038557 0.000022956 0.000006382 3 6 -0.000009932 0.000010021 0.000004509 4 6 -0.000009932 0.000010021 -0.000004509 5 6 0.000038557 0.000022956 -0.000006382 6 6 -0.000034764 -0.000014772 0.000111803 7 1 -0.000021811 0.000007635 0.000009809 8 1 0.000010787 -0.000007932 -0.000006015 9 1 0.000016271 -0.000008483 -0.000002689 10 1 -0.000000928 -0.000003932 -0.000002246 11 1 0.000001820 -0.000005493 -0.000011562 12 1 0.000001820 -0.000005493 0.000011562 13 1 -0.000000928 -0.000003932 0.000002246 14 1 0.000016271 -0.000008483 0.000002689 15 1 0.000010787 -0.000007932 0.000006015 16 1 -0.000021811 0.000007635 -0.000009809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111803 RMS 0.000027064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113617 RMS 0.000019492 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= -5.24D-07 DEPred=-6.99D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 5.53D-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 --- 0.04684 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 0.21888 0.22000 Eigenvalues --- 0.22005 0.23102 0.30926 0.31323 0.33228 Eigenvalues --- 0.35378 0.35480 0.35617 0.35722 0.36508 Eigenvalues --- 0.36645 0.36662 0.36799 0.36809 0.36941 Eigenvalues --- 0.62971 0.63366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.12594334D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84167 0.16088 -0.01584 0.01328 Iteration 1 RMS(Cart)= 0.00052529 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85410 0.00002 -0.00003 0.00011 0.00008 2.85418 R2 2.97950 -0.00011 -0.00003 -0.00028 -0.00031 2.97918 R3 2.04684 0.00002 0.00000 0.00004 0.00004 2.04688 R4 2.05102 -0.00001 -0.00001 -0.00002 -0.00003 2.05100 R5 2.48646 0.00000 -0.00001 0.00000 -0.00001 2.48645 R6 2.03253 0.00001 0.00002 0.00000 0.00002 2.03255 R7 2.03058 0.00000 0.00000 0.00001 0.00001 2.03059 R8 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R9 2.48646 0.00000 -0.00001 0.00000 -0.00001 2.48645 R10 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R11 2.03058 0.00000 0.00000 0.00001 0.00001 2.03059 R12 2.85410 0.00002 -0.00003 0.00011 0.00008 2.85418 R13 2.03253 0.00001 0.00002 0.00000 0.00002 2.03255 R14 2.05102 -0.00001 -0.00001 -0.00002 -0.00003 2.05100 R15 2.04684 0.00002 0.00000 0.00004 0.00004 2.04688 A1 2.00303 -0.00005 -0.00016 0.00004 -0.00012 2.00291 A2 1.89847 0.00002 0.00013 0.00003 0.00016 1.89863 A3 1.89643 0.00001 0.00005 -0.00018 -0.00013 1.89630 A4 1.89674 0.00002 0.00005 0.00009 0.00015 1.89688 A5 1.89696 0.00001 -0.00014 0.00011 -0.00003 1.89693 A6 1.86766 -0.00001 0.00008 -0.00011 -0.00003 1.86764 A7 2.17180 -0.00002 0.00001 -0.00008 -0.00007 2.17172 A8 2.02664 0.00002 -0.00005 0.00016 0.00012 2.02675 A9 2.08459 0.00000 0.00004 -0.00008 -0.00004 2.08456 A10 2.12660 0.00000 0.00000 0.00002 0.00002 2.12661 A11 2.12648 0.00000 0.00000 -0.00002 -0.00002 2.12646 A12 2.03010 0.00000 0.00000 0.00000 0.00000 2.03011 A13 2.12648 0.00000 0.00000 -0.00002 -0.00002 2.12646 A14 2.12660 0.00000 0.00000 0.00002 0.00002 2.12661 A15 2.03010 0.00000 0.00000 0.00000 0.00000 2.03011 A16 2.17180 -0.00002 0.00001 -0.00008 -0.00007 2.17172 A17 2.08459 0.00000 0.00004 -0.00008 -0.00004 2.08456 A18 2.02664 0.00002 -0.00005 0.00016 0.00012 2.02675 A19 2.00303 -0.00005 -0.00016 0.00004 -0.00012 2.00291 A20 1.89696 0.00001 -0.00014 0.00011 -0.00003 1.89693 A21 1.89674 0.00002 0.00005 0.00009 0.00015 1.89688 A22 1.89643 0.00001 0.00005 -0.00018 -0.00013 1.89630 A23 1.89847 0.00002 0.00013 0.00003 0.00016 1.89863 A24 1.86766 -0.00001 0.00008 -0.00011 -0.00003 1.86764 D1 -2.03546 0.00000 0.00039 -0.00002 0.00037 -2.03509 D2 1.12562 -0.00001 0.00009 -0.00007 0.00002 1.12565 D3 0.09308 0.00001 0.00045 0.00015 0.00059 0.09367 D4 -3.02903 0.00000 0.00015 0.00010 0.00025 -3.02878 D5 2.12045 0.00001 0.00064 -0.00006 0.00058 2.12103 D6 -1.00165 0.00000 0.00034 -0.00011 0.00023 -1.00142 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12699 0.00002 0.00015 0.00012 0.00027 -2.12672 D9 2.12947 0.00001 0.00010 0.00013 0.00023 2.12971 D10 -2.12947 -0.00001 -0.00010 -0.00013 -0.00023 -2.12971 D11 2.02672 0.00001 0.00005 -0.00002 0.00003 2.02675 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12699 -0.00002 -0.00015 -0.00012 -0.00027 2.12672 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02672 -0.00001 -0.00005 0.00002 -0.00003 -2.02675 D16 0.01858 0.00000 -0.00012 -0.00006 -0.00017 0.01841 D17 -3.12669 -0.00002 -0.00028 -0.00016 -0.00044 -3.12714 D18 3.14008 0.00001 0.00019 -0.00001 0.00018 3.14026 D19 -0.00519 -0.00001 0.00002 -0.00011 -0.00009 -0.00528 D20 3.12669 0.00002 0.00028 0.00016 0.00044 3.12714 D21 0.00519 0.00001 -0.00002 0.00011 0.00009 0.00528 D22 -0.01858 0.00000 0.00012 0.00006 0.00017 -0.01841 D23 -3.14008 -0.00001 -0.00019 0.00001 -0.00018 -3.14026 D24 2.03546 0.00000 -0.00039 0.00002 -0.00037 2.03509 D25 -2.12045 -0.00001 -0.00064 0.00006 -0.00058 -2.12103 D26 -0.09308 -0.00001 -0.00045 -0.00015 -0.00059 -0.09367 D27 -1.12562 0.00001 -0.00009 0.00007 -0.00002 -1.12565 D28 1.00165 0.00000 -0.00034 0.00011 -0.00023 1.00142 D29 3.02903 0.00000 -0.00015 -0.00010 -0.00025 3.02878 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001935 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-6.206036D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694980 0.867023 0.788258 2 6 0 0.441454 0.099150 1.420791 3 6 0 0.289300 -0.969168 2.173657 4 6 0 0.289300 -0.969168 -2.173657 5 6 0 0.441454 0.099150 -1.420791 6 6 0 -0.694980 0.867023 -0.788258 7 1 0 -1.632861 0.450817 1.135238 8 1 0 -0.655620 1.894400 1.135982 9 1 0 1.430063 0.483059 1.241531 10 1 0 -0.680147 -1.384678 2.379003 11 1 0 1.127056 -1.475759 2.613652 12 1 0 1.127056 -1.475759 -2.613652 13 1 0 -0.680147 -1.384678 -2.379003 14 1 0 1.430063 0.483059 -1.241531 15 1 0 -0.655620 1.894400 -1.135982 16 1 0 -1.632861 0.450817 -1.135238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510367 0.000000 3 C 2.501947 1.315775 0.000000 4 C 3.621235 3.752934 4.347314 0.000000 5 C 2.600193 2.841582 3.752934 1.315775 0.000000 6 C 1.576515 2.600193 3.621235 2.501947 1.510367 7 H 1.083164 2.123203 2.605643 4.081647 3.310549 8 H 1.085340 2.123112 3.188991 4.477344 3.311130 9 H 2.206512 1.075579 2.068614 3.882501 2.865779 10 H 2.756964 2.092345 1.074543 4.673242 4.230623 11 H 3.484324 2.091246 1.073344 4.886389 4.384874 12 H 4.514580 4.384874 4.886389 1.073344 2.091246 13 H 3.886119 4.230623 4.673242 1.074543 2.092345 14 H 2.963660 2.865779 3.882501 2.068614 1.075579 15 H 2.181685 3.311130 4.477344 3.188991 2.123112 16 H 2.180065 3.310549 4.081647 2.605643 2.123203 6 7 8 9 10 6 C 0.000000 7 H 2.180065 0.000000 8 H 2.181685 1.743253 0.000000 9 H 2.963660 3.064938 2.520535 0.000000 10 H 3.886119 2.413226 3.506858 3.038959 0.000000 11 H 4.514580 3.676214 4.088938 2.410705 1.824648 12 H 3.484324 5.038156 5.347491 4.334883 5.310451 13 H 2.756964 4.077572 4.807086 4.587995 4.758006 14 H 2.206512 3.877058 3.463311 2.483061 4.587995 15 H 1.085340 2.863105 2.271965 3.463311 4.807086 16 H 1.083164 2.270476 2.863105 3.877058 4.077572 11 12 13 14 15 11 H 0.000000 12 H 5.227304 0.000000 13 H 5.310451 1.824648 0.000000 14 H 4.334883 2.410705 3.038959 0.000000 15 H 5.347491 4.088938 3.506858 2.520535 0.000000 16 H 5.038156 3.676214 2.413226 3.064938 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 1.090377 0.788258 2 6 0 0.444496 -0.123300 1.420791 3 6 0 -0.194330 -0.992987 2.173657 4 6 0 -0.194330 -0.992987 -2.173657 5 6 0 0.444496 -0.123300 -1.420791 6 6 0 -0.194330 1.090377 -0.788258 7 1 0 -1.217576 1.166649 1.135238 8 1 0 0.325741 1.977269 1.135982 9 1 0 1.497193 -0.252004 1.241531 10 1 0 -1.245067 -0.901188 2.379003 11 1 0 0.304696 -1.835271 2.613652 12 1 0 0.304696 -1.835271 -2.613652 13 1 0 -1.245067 -0.901188 -2.379003 14 1 0 1.497193 -0.252004 -1.241531 15 1 0 0.325741 1.977269 -1.135982 16 1 0 -1.217576 1.166649 -1.135238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579717 2.2199065 1.7912407 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 218.6106232038 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: "H:\3rdyearphylab\mamboatircopt.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 -0.000004284 0.000004457 -0.000033999 2 6 0.000004541 -0.000007317 0.000002140 3 6 -0.000003643 -0.000003320 -0.000001244 4 6 -0.000003643 -0.000003320 0.000001244 5 6 0.000004541 -0.000007317 -0.000002140 6 6 -0.000004284 0.000004457 0.000033999 7 1 0.000004318 -0.000001665 0.000006875 8 1 -0.000001293 0.000004822 -0.000000292 9 1 -0.000001865 0.000002479 -0.000001632 10 1 0.000001976 0.000000380 -0.000000117 11 1 0.000000251 0.000000165 0.000001978 12 1 0.000000251 0.000000165 -0.000001978 13 1 0.000001976 0.000000380 0.000000117 14 1 -0.000001865 0.000002479 0.000001632 15 1 -0.000001293 0.000004822 0.000000292 16 1 0.000004318 -0.000001665 -0.000006875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033999 RMS 0.000007672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026292 RMS 0.000004221 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= -6.69D-08 DEPred=-6.21D-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 0.21455 0.22000 Eigenvalues --- 0.22004 0.22733 0.27886 0.31323 0.32528 Eigenvalues --- 0.35378 0.35470 0.35617 0.35937 0.36508 Eigenvalues --- 0.36645 0.36652 0.36774 0.36809 0.36945 Eigenvalues --- 0.62971 0.63377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.83145948D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04521 -0.03922 -0.00553 -0.00442 0.00396 Iteration 1 RMS(Cart)= 0.00011236 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.64D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85418 0.00001 0.00000 0.00002 0.00003 2.85421 R2 2.97918 -0.00003 -0.00002 -0.00010 -0.00012 2.97906 R3 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R4 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R5 2.48645 0.00000 0.00000 0.00000 0.00000 2.48646 R6 2.03255 0.00000 0.00000 0.00000 0.00000 2.03255 R7 2.03059 0.00000 0.00000 -0.00001 0.00000 2.03059 R8 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R9 2.48645 0.00000 0.00000 0.00000 0.00000 2.48646 R10 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R11 2.03059 0.00000 0.00000 -0.00001 0.00000 2.03059 R12 2.85418 0.00001 0.00000 0.00002 0.00003 2.85421 R13 2.03255 0.00000 0.00000 0.00000 0.00000 2.03255 R14 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 A1 2.00291 0.00000 -0.00002 0.00000 -0.00002 2.00289 A2 1.89863 -0.00001 0.00000 -0.00006 -0.00006 1.89857 A3 1.89630 0.00000 0.00000 0.00001 0.00002 1.89632 A4 1.89688 0.00001 0.00000 0.00007 0.00007 1.89695 A5 1.89693 0.00000 0.00002 -0.00002 0.00000 1.89693 A6 1.86764 0.00000 0.00000 -0.00001 -0.00001 1.86763 A7 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A8 2.02675 0.00000 0.00001 -0.00002 -0.00001 2.02674 A9 2.08456 0.00000 0.00000 0.00002 0.00002 2.08457 A10 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A11 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A12 2.03011 0.00000 0.00000 0.00000 0.00000 2.03010 A13 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A14 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A15 2.03011 0.00000 0.00000 0.00000 0.00000 2.03010 A16 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A17 2.08456 0.00000 0.00000 0.00002 0.00002 2.08457 A18 2.02675 0.00000 0.00001 -0.00002 -0.00001 2.02674 A19 2.00291 0.00000 -0.00002 0.00000 -0.00002 2.00289 A20 1.89693 0.00000 0.00002 -0.00002 0.00000 1.89693 A21 1.89688 0.00001 0.00000 0.00007 0.00007 1.89695 A22 1.89630 0.00000 0.00000 0.00001 0.00002 1.89632 A23 1.89863 -0.00001 0.00000 -0.00006 -0.00006 1.89857 A24 1.86764 0.00000 0.00000 -0.00001 -0.00001 1.86763 D1 -2.03509 0.00000 0.00012 -0.00002 0.00010 -2.03500 D2 1.12565 0.00000 0.00008 0.00003 0.00011 1.12575 D3 0.09367 0.00000 0.00011 0.00002 0.00013 0.09380 D4 -3.02878 0.00000 0.00006 0.00008 0.00014 -3.02864 D5 2.12103 0.00000 0.00011 -0.00001 0.00010 2.12112 D6 -1.00142 0.00000 0.00006 0.00004 0.00011 -1.00131 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12672 0.00000 0.00000 0.00000 -0.00001 -2.12673 D9 2.12971 0.00000 -0.00001 -0.00002 -0.00003 2.12967 D10 -2.12971 0.00000 0.00001 0.00002 0.00003 -2.12967 D11 2.02675 0.00000 0.00001 0.00002 0.00003 2.02678 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12672 0.00000 0.00000 0.00000 0.00001 2.12673 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02675 0.00000 -0.00001 -0.00002 -0.00003 -2.02678 D16 0.01841 0.00000 -0.00002 0.00001 0.00000 0.01840 D17 -3.12714 0.00000 -0.00003 0.00007 0.00004 -3.12710 D18 3.14026 0.00000 0.00003 -0.00004 -0.00002 3.14025 D19 -0.00528 0.00000 0.00001 0.00001 0.00003 -0.00526 D20 3.12714 0.00000 0.00003 -0.00007 -0.00004 3.12710 D21 0.00528 0.00000 -0.00001 -0.00001 -0.00003 0.00526 D22 -0.01841 0.00000 0.00002 -0.00001 0.00000 -0.01840 D23 -3.14026 0.00000 -0.00003 0.00004 0.00002 -3.14025 D24 2.03509 0.00000 -0.00012 0.00002 -0.00010 2.03500 D25 -2.12103 0.00000 -0.00011 0.00001 -0.00010 -2.12112 D26 -0.09367 0.00000 -0.00011 -0.00002 -0.00013 -0.09380 D27 -1.12565 0.00000 -0.00008 -0.00003 -0.00011 -1.12575 D28 1.00142 0.00000 -0.00006 -0.00004 -0.00011 1.00131 D29 3.02878 0.00000 -0.00006 -0.00008 -0.00014 3.02864 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.761524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5765 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0832 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0853 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0756 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0745 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0733 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3158 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0745 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0756 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0853 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7585 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7834 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.6501 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.6835 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.6861 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.0076 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4305 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.1243 -DE/DX = 0.0 ! ! A9 A(3,2,9) 119.4363 -DE/DX = 0.0 ! ! A10 A(2,3,10) 121.8458 -DE/DX = 0.0 ! ! A11 A(2,3,11) 121.8373 -DE/DX = 0.0 ! ! A12 A(10,3,11) 116.3165 -DE/DX = 0.0 ! ! A13 A(5,4,12) 121.8373 -DE/DX = 0.0 ! ! A14 A(5,4,13) 121.8458 -DE/DX = 0.0 ! ! A15 A(12,4,13) 116.3165 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.4305 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.4363 -DE/DX = 0.0 ! ! A18 A(6,5,14) 116.1243 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.7585 -DE/DX = 0.0 ! ! A20 A(1,6,15) 108.6861 -DE/DX = 0.0 ! ! A21 A(1,6,16) 108.6835 -DE/DX = 0.0 ! ! A22 A(5,6,15) 108.6501 -DE/DX = 0.0 ! ! A23 A(5,6,16) 108.7834 -DE/DX = 0.0 ! ! A24 A(15,6,16) 107.0076 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -116.6022 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 64.4948 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 5.3668 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -173.5362 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 121.5259 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -57.3771 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -121.8524 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 122.0233 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -122.0233 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 116.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 121.8524 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -116.1244 -DE/DX = 0.0 ! ! D16 D(1,2,3,10) 1.0546 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.1717 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 179.9237 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -0.3027 -DE/DX = 0.0 ! ! D20 D(12,4,5,6) 179.1717 -DE/DX = 0.0 ! ! D21 D(12,4,5,14) 0.3027 -DE/DX = 0.0 ! ! D22 D(13,4,5,6) -1.0546 -DE/DX = 0.0 ! ! D23 D(13,4,5,14) -179.9237 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) 116.6022 -DE/DX = 0.0 ! ! D25 D(4,5,6,15) -121.5259 -DE/DX = 0.0 ! ! D26 D(4,5,6,16) -5.3668 -DE/DX = 0.0 ! ! D27 D(14,5,6,1) -64.4948 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 57.3771 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 173.5362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694980 0.867023 0.788258 2 6 0 0.441454 0.099150 1.420791 3 6 0 0.289300 -0.969168 2.173657 4 6 0 0.289300 -0.969168 -2.173657 5 6 0 0.441454 0.099150 -1.420791 6 6 0 -0.694980 0.867023 -0.788258 7 1 0 -1.632861 0.450817 1.135238 8 1 0 -0.655620 1.894400 1.135982 9 1 0 1.430063 0.483059 1.241531 10 1 0 -0.680147 -1.384678 2.379003 11 1 0 1.127056 -1.475759 2.613652 12 1 0 1.127056 -1.475759 -2.613652 13 1 0 -0.680147 -1.384678 -2.379003 14 1 0 1.430063 0.483059 -1.241531 15 1 0 -0.655620 1.894400 -1.135982 16 1 0 -1.632861 0.450817 -1.135238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510367 0.000000 3 C 2.501947 1.315775 0.000000 4 C 3.621235 3.752934 4.347314 0.000000 5 C 2.600193 2.841582 3.752934 1.315775 0.000000 6 C 1.576515 2.600193 3.621235 2.501947 1.510367 7 H 1.083164 2.123203 2.605643 4.081647 3.310549 8 H 1.085340 2.123112 3.188991 4.477344 3.311130 9 H 2.206512 1.075579 2.068614 3.882501 2.865779 10 H 2.756964 2.092345 1.074543 4.673242 4.230623 11 H 3.484324 2.091246 1.073344 4.886389 4.384874 12 H 4.514580 4.384874 4.886389 1.073344 2.091246 13 H 3.886119 4.230623 4.673242 1.074543 2.092345 14 H 2.963660 2.865779 3.882501 2.068614 1.075579 15 H 2.181685 3.311130 4.477344 3.188991 2.123112 16 H 2.180065 3.310549 4.081647 2.605643 2.123203 6 7 8 9 10 6 C 0.000000 7 H 2.180065 0.000000 8 H 2.181685 1.743253 0.000000 9 H 2.963660 3.064938 2.520535 0.000000 10 H 3.886119 2.413226 3.506858 3.038959 0.000000 11 H 4.514580 3.676214 4.088938 2.410705 1.824648 12 H 3.484324 5.038156 5.347491 4.334883 5.310451 13 H 2.756964 4.077572 4.807086 4.587995 4.758006 14 H 2.206512 3.877058 3.463311 2.483061 4.587995 15 H 1.085340 2.863105 2.271965 3.463311 4.807086 16 H 1.083164 2.270476 2.863105 3.877058 4.077572 11 12 13 14 15 11 H 0.000000 12 H 5.227304 0.000000 13 H 5.310451 1.824648 0.000000 14 H 4.334883 2.410705 3.038959 0.000000 15 H 5.347491 4.088938 3.506858 2.520535 0.000000 16 H 5.038156 3.676214 2.413226 3.064938 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 1.090377 0.788258 2 6 0 0.444496 -0.123300 1.420791 3 6 0 -0.194330 -0.992987 2.173657 4 6 0 -0.194330 -0.992987 -2.173657 5 6 0 0.444496 -0.123300 -1.420791 6 6 0 -0.194330 1.090377 -0.788258 7 1 0 -1.217576 1.166649 1.135238 8 1 0 0.325741 1.977269 1.135982 9 1 0 1.497193 -0.252004 1.241531 10 1 0 -1.245067 -0.901188 2.379003 11 1 0 0.304696 -1.835271 2.613652 12 1 0 0.304696 -1.835271 -2.613652 13 1 0 -1.245067 -0.901188 -2.379003 14 1 0 1.497193 -0.252004 -1.241531 15 1 0 0.325741 1.977269 -1.135982 16 1 0 -1.217576 1.166649 -1.135238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579717 2.2199065 1.7912407 ********************************************************************** 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 1.01895 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 5.449469 0.272929 -0.080410 0.001359 -0.065218 0.219800 2 C 0.272929 5.264787 0.549236 0.000062 -0.015073 -0.065218 3 C -0.080410 0.549236 5.188407 -0.000239 0.000062 0.001359 4 C 0.001359 0.000062 -0.000239 5.188407 0.549236 -0.080410 5 C -0.065218 -0.015073 0.000062 0.549236 5.264787 0.272929 6 C 0.219800 -0.065218 0.001359 -0.080410 0.272929 5.449469 7 H 0.394194 -0.051274 0.001158 -0.000008 0.002639 -0.038784 8 H 0.386927 -0.050418 0.001019 -0.000034 0.002738 -0.045248 9 H -0.040176 0.399252 -0.040898 -0.000010 0.000224 -0.000010 10 H -0.001792 -0.055169 0.400198 -0.000006 0.000023 0.000012 11 H 0.002690 -0.051125 0.395922 0.000005 0.000013 -0.000067 12 H -0.000067 0.000013 0.000005 0.395922 -0.051125 0.002690 13 H 0.000012 0.000023 -0.000006 0.400198 -0.055169 -0.001792 14 H -0.000010 0.000224 -0.000010 -0.040898 0.399252 -0.040176 15 H -0.045248 0.002738 -0.000034 0.001019 -0.050418 0.386927 16 H -0.038784 0.002639 -0.000008 0.001158 -0.051274 0.394194 7 8 9 10 11 12 1 C 0.394194 0.386927 -0.040176 -0.001792 0.002690 -0.000067 2 C -0.051274 -0.050418 0.399252 -0.055169 -0.051125 0.000013 3 C 0.001158 0.001019 -0.040898 0.400198 0.395922 0.000005 4 C -0.000008 -0.000034 -0.000010 -0.000006 0.000005 0.395922 5 C 0.002639 0.002738 0.000224 0.000023 0.000013 -0.051125 6 C -0.038784 -0.045248 -0.000010 0.000012 -0.000067 0.002690 7 H 0.491307 -0.024111 0.002229 0.002468 0.000068 0.000001 8 H -0.024111 0.508885 -0.000619 0.000068 -0.000069 0.000001 9 H 0.002229 -0.000619 0.460029 0.002321 -0.002060 -0.000002 10 H 0.002468 0.000068 0.002321 0.470764 -0.021773 0.000000 11 H 0.000068 -0.000069 -0.002060 -0.021773 0.467945 0.000000 12 H 0.000001 0.000001 -0.000002 0.000000 0.000000 0.467945 13 H -0.000005 -0.000001 0.000001 0.000000 0.000000 -0.021773 14 H -0.000007 0.000061 0.001108 0.000001 -0.000002 -0.002060 15 H 0.001908 -0.003620 0.000061 -0.000001 0.000001 -0.000069 16 H -0.004434 0.001908 -0.000007 -0.000005 0.000001 0.000068 13 14 15 16 1 C 0.000012 -0.000010 -0.045248 -0.038784 2 C 0.000023 0.000224 0.002738 0.002639 3 C -0.000006 -0.000010 -0.000034 -0.000008 4 C 0.400198 -0.040898 0.001019 0.001158 5 C -0.055169 0.399252 -0.050418 -0.051274 6 C -0.001792 -0.040176 0.386927 0.394194 7 H -0.000005 -0.000007 0.001908 -0.004434 8 H -0.000001 0.000061 -0.003620 0.001908 9 H 0.000001 0.001108 0.000061 -0.000007 10 H 0.000000 0.000001 -0.000001 -0.000005 11 H 0.000000 -0.000002 0.000001 0.000001 12 H -0.021773 -0.002060 -0.000069 0.000068 13 H 0.470764 0.002321 0.000068 0.002468 14 H 0.002321 0.460029 -0.000619 0.002229 15 H 0.000068 -0.000619 0.508885 -0.024111 16 H 0.002468 0.002229 -0.024111 0.491307 Mulliken charges: 1 1 C -0.455675 2 C -0.203626 3 C -0.415761 4 C -0.415761 5 C -0.203626 6 C -0.455675 7 H 0.222649 8 H 0.222514 9 H 0.218556 10 H 0.202891 11 H 0.208453 12 H 0.208453 13 H 0.202891 14 H 0.218556 15 H 0.222514 16 H 0.222649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010512 2 C 0.014930 3 C -0.004418 4 C -0.004418 5 C 0.014930 6 C -0.010512 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= -255.8575 ZZZZ= -702.5163 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= 2.186106232038D+02 E-N=-9.754757176248D+02 KE= 2.312653734314D+02 Symmetry A' KE= 1.162286728122D+02 Symmetry A" KE= 1.150367006192D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP63|FOpt|RHF|3-21G|C6H10|AM1410|04-Dec-20 13|0||# opt hf/3-21g geom=connectivity||ircb||0,1|C,-0.6949802171,0.86 70233944,0.7882575493|C,0.4414535144,0.0991503454,1.4207907981|C,0.289 2995236,-0.9691680056,2.173657157|C,0.2892995236,-0.9691680056,-2.1736 57157|C,0.4414535144,0.0991503454,-1.4207907981|C,-0.6949802171,0.8670 233944,-0.7882575493|H,-1.6328614078,0.4508168489,1.1352377801|H,-0.65 56198605,1.8943995155,1.1359824043|H,1.4300633587,0.483058936,1.241530 5726|H,-0.6801471651,-1.3846780137,2.3790031537|H,1.1270562532,-1.4757 590185,2.6136520966|H,1.1270562532,-1.4757590185,-2.6136520966|H,-0.68 01471651,-1.3846780137,-2.3790031537|H,1.4300633587,0.483058936,-1.241 5305726|H,-0.6556198605,1.8943995155,-1.1359824043|H,-1.6328614078,0.4 508168489,-1.1352377801||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6 830255|RMSD=4.627e-009|RMSF=7.672e-006|Dipole=-0.0438323,0.1366638,0.| Quadrupole=1.7225682,0.3486083,-2.0711765,0.3990314,0.,0.|PG=CS [X(C6H 10)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 12:16:28 2013.