Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-943.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 967. 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: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=app4_15hexadiene_opt.chk --------------------------------- # 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; ------------------------------- APP 1,5 HEXADIENE- OPTIMIZATION ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.61192 0.47119 0. H -2.2004 1.46169 0. H -3.68345 0.40785 0. C -0.35326 -0.68126 0. H -0.03747 -1.24836 -0.87159 H -0.03747 -1.24836 0.87159 C 0.35326 0.68126 0. H 0.03747 1.24836 0.87159 H 0.03747 1.24836 -0.87159 C -1.86575 -0.61317 0. H -2.34954 -1.57529 0. C 1.86575 0.61317 0. C 2.61192 -0.47119 0. H 3.68345 -0.40785 0. H 2.2004 -1.46169 0. H 2.34954 1.57529 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0726 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,10) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0867 estimate D2E/DX2 ! ! R5 R(4,6) 1.0867 estimate D2E/DX2 ! ! R6 R(4,7) 1.5348 estimate D2E/DX2 ! ! R7 R(4,10) 1.514 estimate D2E/DX2 ! ! R8 R(7,8) 1.0867 estimate D2E/DX2 ! ! R9 R(7,9) 1.0867 estimate D2E/DX2 ! ! R10 R(7,12) 1.514 estimate D2E/DX2 ! ! R11 R(10,11) 1.0769 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,16) 1.0769 estimate D2E/DX2 ! ! R14 R(13,14) 1.0734 estimate D2E/DX2 ! ! R15 R(13,15) 1.0726 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9441 estimate D2E/DX2 ! ! A2 A(2,1,10) 122.9061 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.1498 estimate D2E/DX2 ! ! A4 A(5,4,6) 106.6478 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.238 estimate D2E/DX2 ! ! A6 A(5,4,10) 108.2861 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.238 estimate D2E/DX2 ! ! A8 A(6,4,10) 108.2861 estimate D2E/DX2 ! ! A9 A(7,4,10) 114.831 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.238 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.238 estimate D2E/DX2 ! ! A12 A(4,7,12) 114.831 estimate D2E/DX2 ! ! A13 A(8,7,9) 106.6478 estimate D2E/DX2 ! ! A14 A(8,7,12) 108.2861 estimate D2E/DX2 ! ! A15 A(9,7,12) 108.2861 estimate D2E/DX2 ! ! A16 A(1,10,4) 127.1103 estimate D2E/DX2 ! ! A17 A(1,10,11) 118.7723 estimate D2E/DX2 ! ! A18 A(4,10,11) 114.1174 estimate D2E/DX2 ! ! A19 A(7,12,13) 127.1103 estimate D2E/DX2 ! ! A20 A(7,12,16) 114.1174 estimate D2E/DX2 ! ! A21 A(13,12,16) 118.7723 estimate D2E/DX2 ! ! A22 A(12,13,14) 121.1498 estimate D2E/DX2 ! ! A23 A(12,13,15) 122.9061 estimate D2E/DX2 ! ! A24 A(14,13,15) 115.9441 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,10,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 63.6939 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -58.153 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -63.6939 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 58.153 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 58.153 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -58.153 estimate D2E/DX2 ! ! D13 D(10,4,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) -122.3624 estimate D2E/DX2 ! ! D15 D(5,4,10,11) 57.6376 estimate D2E/DX2 ! ! D16 D(6,4,10,1) 122.3624 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -57.6376 estimate D2E/DX2 ! ! D18 D(7,4,10,1) 0.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(4,7,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(4,7,12,16) 180.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 122.3624 estimate D2E/DX2 ! ! D23 D(8,7,12,16) -57.6376 estimate D2E/DX2 ! ! D24 D(9,7,12,13) -122.3624 estimate D2E/DX2 ! ! D25 D(9,7,12,16) 57.6376 estimate D2E/DX2 ! ! D26 D(7,12,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,15) 0.0 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.0 estimate D2E/DX2 ! ! D29 D(16,12,13,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611920 0.471190 0.000000 2 1 0 -2.200403 1.461687 0.000000 3 1 0 -3.683453 0.407849 0.000000 4 6 0 -0.353260 -0.681259 0.000000 5 1 0 -0.037469 -1.248358 -0.871588 6 1 0 -0.037469 -1.248358 0.871588 7 6 0 0.353260 0.681259 0.000000 8 1 0 0.037469 1.248358 0.871588 9 1 0 0.037469 1.248358 -0.871588 10 6 0 -1.865749 -0.613169 0.000000 11 1 0 -2.349541 -1.575293 0.000000 12 6 0 1.865749 0.613169 0.000000 13 6 0 2.611920 -0.471190 0.000000 14 1 0 3.683453 -0.407849 0.000000 15 1 0 2.200403 -1.461687 0.000000 16 1 0 2.349541 1.575293 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072582 0.000000 3 H 1.073404 1.819344 0.000000 4 C 2.535682 2.829161 3.503761 0.000000 5 H 3.216257 3.575233 4.098279 1.086734 0.000000 6 H 3.216257 3.575233 4.098279 1.086734 1.743175 7 C 2.972612 2.670255 4.045962 1.534804 2.153080 8 H 2.895327 2.411067 3.912976 2.153080 3.045959 9 H 2.895327 2.411067 3.912976 2.153080 2.497840 10 C 1.316285 2.101671 2.084833 1.514021 2.122672 11 H 2.063234 3.040640 2.390016 2.187335 2.492434 12 C 4.479919 4.153742 5.553000 2.568958 2.801283 13 C 5.308162 5.185987 6.356448 2.972612 2.895327 14 H 6.356448 6.173729 7.411928 4.045962 3.912976 15 H 5.185987 5.283295 6.173729 2.670255 2.411067 16 H 5.082828 4.551362 6.144912 3.520960 3.798748 6 7 8 9 10 6 H 0.000000 7 C 2.153080 0.000000 8 H 2.497840 1.086734 0.000000 9 H 3.045959 1.086734 1.743175 0.000000 10 C 2.122672 2.568958 2.801283 2.801283 0.000000 11 H 2.492434 3.520960 3.798748 3.798748 1.076911 12 C 2.801283 1.514021 2.122672 2.122672 3.927847 13 C 2.895327 2.535682 3.216257 3.216257 4.479919 14 H 3.912976 3.503761 4.098279 4.098279 5.553000 15 H 2.411067 2.829161 3.575233 3.575233 4.153742 16 H 3.798748 2.187335 2.492434 2.492434 4.749530 11 12 13 14 15 11 H 0.000000 12 C 4.749530 0.000000 13 C 5.082828 1.316285 0.000000 14 H 6.144912 2.084833 1.073404 0.000000 15 H 4.551362 2.101671 1.072582 1.819344 0.000000 16 H 5.657523 1.076911 2.063234 2.390016 3.040640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353248 2.630468 0.000000 2 1 0 -1.361251 2.263912 0.000000 3 1 0 -0.241782 3.698069 0.000000 4 6 0 0.696456 0.322265 0.000000 5 1 0 1.248780 -0.018711 0.871588 6 1 0 1.248780 -0.018711 -0.871588 7 6 0 -0.696456 -0.322265 0.000000 8 1 0 -1.248780 0.018711 -0.871588 9 1 0 -1.248780 0.018711 0.871588 10 6 0 0.696456 1.836286 0.000000 11 1 0 1.679364 2.276319 0.000000 12 6 0 -0.696456 -1.836286 0.000000 13 6 0 0.353248 -2.630468 0.000000 14 1 0 0.241782 -3.698069 0.000000 15 1 0 1.361251 -2.263912 0.000000 16 1 0 -1.679364 -2.276319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654957 1.6757372 1.4867268 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1760202473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070254 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15611 Alpha occ. eigenvalues -- -11.15609 -1.10123 -1.05060 -0.97109 -0.88855 Alpha occ. eigenvalues -- -0.76699 -0.72462 -0.66167 -0.62853 -0.62769 Alpha occ. eigenvalues -- -0.57912 -0.57496 -0.51283 -0.49859 -0.48694 Alpha occ. eigenvalues -- -0.45710 -0.36703 -0.35817 Alpha virt. eigenvalues -- 0.19338 0.19662 0.27676 0.28658 0.30991 Alpha virt. eigenvalues -- 0.32066 0.33539 0.34755 0.36331 0.38516 Alpha virt. eigenvalues -- 0.38787 0.40726 0.40768 0.52221 0.52835 Alpha virt. eigenvalues -- 0.58776 0.63471 0.89146 0.89307 0.92642 Alpha virt. eigenvalues -- 0.95005 0.98930 0.99532 1.06346 1.08502 Alpha virt. eigenvalues -- 1.08910 1.09259 1.11359 1.12407 1.12945 Alpha virt. eigenvalues -- 1.19943 1.26721 1.27496 1.32668 1.34243 Alpha virt. eigenvalues -- 1.35920 1.39647 1.39902 1.43171 1.46092 Alpha virt. eigenvalues -- 1.48563 1.51020 1.51784 1.63350 1.65227 Alpha virt. eigenvalues -- 1.73440 1.75676 2.00398 2.02926 2.21532 Alpha virt. eigenvalues -- 2.71079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208879 0.399116 0.397396 -0.070172 0.000963 0.000963 2 H 0.399116 0.465879 -0.022289 -0.002798 0.000053 0.000053 3 H 0.397396 -0.022289 0.465046 0.002533 -0.000051 -0.000051 4 C -0.070172 -0.002798 0.002533 5.432878 0.384232 0.384232 5 H 0.000963 0.000053 -0.000051 0.384232 0.508727 -0.029593 6 H 0.000963 0.000053 -0.000051 0.384232 -0.029593 0.508727 7 C -0.005736 0.000775 0.000056 0.253865 -0.043993 -0.043993 8 H 0.000901 0.000417 -0.000017 -0.043993 0.003390 -0.002970 9 H 0.000901 0.000417 -0.000017 -0.043993 -0.002970 0.003390 10 C 0.547277 -0.051230 -0.051212 0.277238 -0.048106 -0.048106 11 H -0.044723 0.002248 -0.002739 -0.042508 -0.000714 -0.000714 12 C 0.000025 0.000024 0.000000 -0.068809 -0.000251 -0.000251 13 C -0.000006 -0.000001 0.000000 -0.005736 0.000901 0.000901 14 H 0.000000 0.000000 0.000000 0.000056 -0.000017 -0.000017 15 H -0.000001 0.000000 0.000000 0.000775 0.000417 0.000417 16 H 0.000003 0.000004 0.000000 0.002373 -0.000004 -0.000004 7 8 9 10 11 12 1 C -0.005736 0.000901 0.000901 0.547277 -0.044723 0.000025 2 H 0.000775 0.000417 0.000417 -0.051230 0.002248 0.000024 3 H 0.000056 -0.000017 -0.000017 -0.051212 -0.002739 0.000000 4 C 0.253865 -0.043993 -0.043993 0.277238 -0.042508 -0.068809 5 H -0.043993 0.003390 -0.002970 -0.048106 -0.000714 -0.000251 6 H -0.043993 -0.002970 0.003390 -0.048106 -0.000714 -0.000251 7 C 5.432878 0.384232 0.384232 -0.068809 0.002373 0.277238 8 H 0.384232 0.508727 -0.029593 -0.000251 -0.000004 -0.048106 9 H 0.384232 -0.029593 0.508727 -0.000251 -0.000004 -0.048106 10 C -0.068809 -0.000251 -0.000251 5.232618 0.404357 0.003212 11 H 0.002373 -0.000004 -0.000004 0.404357 0.462469 -0.000038 12 C 0.277238 -0.048106 -0.048106 0.003212 -0.000038 5.232618 13 C -0.070172 0.000963 0.000963 0.000025 0.000003 0.547277 14 H 0.002533 -0.000051 -0.000051 0.000000 0.000000 -0.051212 15 H -0.002798 0.000053 0.000053 0.000024 0.000004 -0.051230 16 H -0.042508 -0.000714 -0.000714 -0.000038 0.000000 0.404357 13 14 15 16 1 C -0.000006 0.000000 -0.000001 0.000003 2 H -0.000001 0.000000 0.000000 0.000004 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.005736 0.000056 0.000775 0.002373 5 H 0.000901 -0.000017 0.000417 -0.000004 6 H 0.000901 -0.000017 0.000417 -0.000004 7 C -0.070172 0.002533 -0.002798 -0.042508 8 H 0.000963 -0.000051 0.000053 -0.000714 9 H 0.000963 -0.000051 0.000053 -0.000714 10 C 0.000025 0.000000 0.000024 -0.000038 11 H 0.000003 0.000000 0.000004 0.000000 12 C 0.547277 -0.051212 -0.051230 0.404357 13 C 5.208879 0.397396 0.399116 -0.044723 14 H 0.397396 0.465046 -0.022289 -0.002739 15 H 0.399116 -0.022289 0.465879 0.002248 16 H -0.044723 -0.002739 0.002248 0.462469 Mulliken charges: 1 1 C -0.435784 2 H 0.207335 3 H 0.211345 4 C -0.460173 5 H 0.227018 6 H 0.227018 7 C -0.460173 8 H 0.227018 9 H 0.227018 10 C -0.196749 11 H 0.219991 12 C -0.196749 13 C -0.435784 14 H 0.211345 15 H 0.207335 16 H 0.219991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017104 4 C -0.006138 7 C -0.006138 10 C 0.023242 12 C 0.023242 13 C -0.017104 Electronic spatial extent (au): = 817.3270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9073 YY= -38.3394 ZZ= -42.4122 XY= 0.2824 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9790 YY= 0.5469 ZZ= -3.5259 XY= 0.2824 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1382 YYYY= -837.3211 ZZZZ= -56.6980 XXXY= -12.0966 XXXZ= 0.0000 YYYX= -15.1225 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.6408 XXZZ= -37.9891 YYZZ= -184.3939 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4569 N-N= 2.171760202473D+02 E-N=-9.724985085511D+02 KE= 2.312762823251D+02 Symmetry AG KE= 1.131456631872D+02 Symmetry BG KE= 4.002079260950D+00 Symmetry AU KE= 3.814919678551D+00 Symmetry BU KE= 1.103136201984D+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 -0.000133342 0.000294344 0.000000000 2 1 -0.000004298 -0.000040500 0.000000000 3 1 -0.000001443 -0.000018006 0.000000000 4 6 0.000189551 -0.000153623 0.000000000 5 1 0.000001259 0.000014991 -0.000041769 6 1 0.000001259 0.000014991 0.000041769 7 6 -0.000189551 0.000153623 0.000000000 8 1 -0.000001259 -0.000014991 0.000041769 9 1 -0.000001259 -0.000014991 -0.000041769 10 6 0.000103128 -0.000221846 0.000000000 11 1 0.000044506 0.000080448 0.000000000 12 6 -0.000103128 0.000221846 0.000000000 13 6 0.000133342 -0.000294344 0.000000000 14 1 0.000001443 0.000018006 0.000000000 15 1 0.000004298 0.000040500 0.000000000 16 1 -0.000044506 -0.000080448 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294344 RMS 0.000099620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273126 RMS 0.000065514 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.00580 0.00580 0.01678 0.01678 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.03835 Eigenvalues --- 0.03835 0.05318 0.05318 0.09714 0.09714 Eigenvalues --- 0.13061 0.13061 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28984 0.30950 0.30950 Eigenvalues --- 0.35193 0.35193 0.35193 0.35193 0.36370 Eigenvalues --- 0.36370 0.36803 0.36803 0.36906 0.36906 Eigenvalues --- 0.62866 0.62866 RFO step: Lambda=-1.00899872D-06 EMin= 3.05556103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073533 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 4.02D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02689 -0.00004 0.00000 -0.00011 -0.00011 2.02678 R2 2.02844 0.00000 0.00000 0.00001 0.00001 2.02845 R3 2.48742 0.00027 0.00000 0.00043 0.00043 2.48785 R4 2.05363 0.00003 0.00000 0.00007 0.00007 2.05370 R5 2.05363 0.00003 0.00000 0.00007 0.00007 2.05370 R6 2.90036 -0.00007 0.00000 -0.00023 -0.00023 2.90013 R7 2.86108 0.00000 0.00000 -0.00001 -0.00001 2.86107 R8 2.05363 0.00003 0.00000 0.00007 0.00007 2.05370 R9 2.05363 0.00003 0.00000 0.00007 0.00007 2.05370 R10 2.86108 0.00000 0.00000 -0.00001 -0.00001 2.86107 R11 2.03507 -0.00009 0.00000 -0.00025 -0.00025 2.03481 R12 2.48742 0.00027 0.00000 0.00043 0.00043 2.48785 R13 2.03507 -0.00009 0.00000 -0.00025 -0.00025 2.03481 R14 2.02844 0.00000 0.00000 0.00001 0.00001 2.02845 R15 2.02689 -0.00004 0.00000 -0.00011 -0.00011 2.02678 A1 2.02361 0.00002 0.00000 0.00012 0.00012 2.02373 A2 2.14512 0.00000 0.00000 -0.00002 -0.00002 2.14509 A3 2.11446 -0.00002 0.00000 -0.00010 -0.00010 2.11436 A4 1.86136 0.00000 0.00000 0.00054 0.00054 1.86189 A5 1.90656 0.00004 0.00000 0.00010 0.00010 1.90666 A6 1.88995 0.00006 0.00000 0.00021 0.00021 1.89016 A7 1.90656 0.00004 0.00000 0.00010 0.00010 1.90666 A8 1.88995 0.00006 0.00000 0.00021 0.00021 1.89016 A9 2.00418 -0.00020 0.00000 -0.00104 -0.00104 2.00314 A10 1.90656 0.00004 0.00000 0.00010 0.00010 1.90666 A11 1.90656 0.00004 0.00000 0.00010 0.00010 1.90666 A12 2.00418 -0.00020 0.00000 -0.00104 -0.00104 2.00314 A13 1.86136 0.00000 0.00000 0.00054 0.00054 1.86189 A14 1.88995 0.00006 0.00000 0.00021 0.00021 1.89016 A15 1.88995 0.00006 0.00000 0.00021 0.00021 1.89016 A16 2.21849 -0.00002 0.00000 -0.00009 -0.00009 2.21840 A17 2.07297 0.00001 0.00000 0.00007 0.00007 2.07304 A18 1.99172 0.00001 0.00000 0.00002 0.00002 1.99175 A19 2.21849 -0.00002 0.00000 -0.00009 -0.00009 2.21840 A20 1.99172 0.00001 0.00000 0.00002 0.00002 1.99175 A21 2.07297 0.00001 0.00000 0.00007 0.00007 2.07304 A22 2.11446 -0.00002 0.00000 -0.00010 -0.00010 2.11436 A23 2.14512 0.00000 0.00000 -0.00002 -0.00002 2.14509 A24 2.02361 0.00002 0.00000 0.00012 0.00012 2.02373 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11167 -0.00004 0.00000 -0.00075 -0.00075 1.11092 D7 -1.01496 -0.00002 0.00000 -0.00038 -0.00038 -1.01534 D8 -1.11167 0.00004 0.00000 0.00075 0.00075 -1.11092 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01496 0.00002 0.00000 0.00038 0.00038 1.01534 D11 1.01496 0.00002 0.00000 0.00038 0.00038 1.01534 D12 -1.01496 -0.00002 0.00000 -0.00038 -0.00038 -1.01534 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -2.13563 0.00003 0.00000 0.00043 0.00043 -2.13520 D15 1.00597 0.00003 0.00000 0.00043 0.00043 1.00639 D16 2.13563 -0.00003 0.00000 -0.00043 -0.00043 2.13520 D17 -1.00597 -0.00003 0.00000 -0.00043 -0.00043 -1.00639 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.13563 -0.00003 0.00000 -0.00043 -0.00043 2.13520 D23 -1.00597 -0.00003 0.00000 -0.00043 -0.00043 -1.00639 D24 -2.13563 0.00003 0.00000 0.00043 0.00043 -2.13520 D25 1.00597 0.00003 0.00000 0.00043 0.00043 1.00639 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001823 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-5.044788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611155 0.471417 0.000000 2 1 0 -2.199438 1.461771 0.000000 3 1 0 -3.682698 0.408182 0.000000 4 6 0 -0.352598 -0.681533 0.000000 5 1 0 -0.036621 -1.248287 -0.871793 6 1 0 -0.036621 -1.248287 0.871793 7 6 0 0.352598 0.681533 0.000000 8 1 0 0.036621 1.248287 0.871793 9 1 0 0.036621 1.248287 -0.871793 10 6 0 -1.865072 -0.613282 0.000000 11 1 0 -2.348931 -1.575223 0.000000 12 6 0 1.865072 0.613282 0.000000 13 6 0 2.611155 -0.471417 0.000000 14 1 0 3.682698 -0.408182 0.000000 15 1 0 2.199438 -1.461771 0.000000 16 1 0 2.348931 1.575223 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072526 0.000000 3 H 1.073407 1.819371 0.000000 4 C 2.535818 2.829235 3.503862 0.000000 5 H 3.216463 3.575223 4.098512 1.086773 0.000000 6 H 3.216463 3.575223 4.098512 1.086773 1.743587 7 C 2.971192 2.668644 4.044544 1.534683 2.153073 8 H 2.893833 2.409473 3.911411 2.153073 3.046038 9 H 2.893833 2.409473 3.911411 2.153073 2.497649 10 C 1.316515 2.101819 2.084983 1.514014 2.122850 11 H 2.063370 3.040671 2.390153 2.187241 2.492727 12 C 4.478475 4.152129 5.551561 2.567997 2.800339 13 C 5.306737 5.184498 6.355021 2.971192 2.893833 14 H 6.355021 6.172216 7.410501 4.044544 3.911411 15 H 5.184498 5.281780 6.172216 2.668644 2.409473 16 H 5.081421 4.549783 6.143495 3.520114 3.797774 6 7 8 9 10 6 H 0.000000 7 C 2.153073 0.000000 8 H 2.497649 1.086773 0.000000 9 H 3.046038 1.086773 1.743587 0.000000 10 C 2.122850 2.567997 2.800339 2.800339 0.000000 11 H 2.492727 3.520114 3.797774 3.797774 1.076777 12 C 2.800339 1.514014 2.122850 2.122850 3.926632 13 C 2.893833 2.535818 3.216463 3.216463 4.478475 14 H 3.911411 3.503862 4.098512 4.098512 5.551561 15 H 2.409473 2.829235 3.575223 3.575223 4.152129 16 H 3.797774 2.187241 2.492727 2.492727 4.748407 11 12 13 14 15 11 H 0.000000 12 C 4.748407 0.000000 13 C 5.081421 1.316515 0.000000 14 H 6.143495 2.084983 1.073407 0.000000 15 H 4.549783 2.101819 1.072526 1.819371 0.000000 16 H 5.656431 1.076777 2.063370 2.390153 3.040671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353227 2.629752 0.000000 2 1 0 -1.361135 2.263098 0.000000 3 1 0 -0.241752 3.697355 0.000000 4 6 0 0.696735 0.321516 0.000000 5 1 0 1.248669 -0.019689 0.871793 6 1 0 1.248669 -0.019689 -0.871793 7 6 0 -0.696735 -0.321516 0.000000 8 1 0 -1.248669 0.019689 -0.871793 9 1 0 -1.248669 0.019689 0.871793 10 6 0 0.696735 1.835530 0.000000 11 1 0 1.679511 2.275532 0.000000 12 6 0 -0.696735 -1.835530 0.000000 13 6 0 0.353227 -2.629752 0.000000 14 1 0 0.241752 -3.697355 0.000000 15 1 0 1.361135 -2.263098 0.000000 16 1 0 -1.679511 -2.275532 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3606150 1.6768068 1.4874977 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1966094279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 Initial guess from the checkpoint file: "app4_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000059 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070599 A.U. after 7 cycles NFock= 7 Conv=0.54D-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 0.000009346 -0.000006286 0.000000000 2 1 -0.000005336 -0.000010845 0.000000000 3 1 0.000003897 -0.000014881 0.000000000 4 6 -0.000019334 -0.000009859 0.000000000 5 1 -0.000012542 0.000016436 0.000014378 6 1 -0.000012542 0.000016436 -0.000014378 7 6 0.000019334 0.000009859 0.000000000 8 1 0.000012542 -0.000016436 -0.000014378 9 1 0.000012542 -0.000016436 0.000014378 10 6 -0.000046454 -0.000019777 0.000000000 11 1 -0.000029992 0.000006730 0.000000000 12 6 0.000046454 0.000019777 0.000000000 13 6 -0.000009346 0.000006286 0.000000000 14 1 -0.000003897 0.000014881 0.000000000 15 1 0.000005336 0.000010845 0.000000000 16 1 0.000029992 -0.000006730 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046454 RMS 0.000015469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095289 RMS 0.000027387 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= -3.45D-07 DEPred=-5.04D-07 R= 6.84D-01 Trust test= 6.84D-01 RLast= 2.60D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00306 0.00580 0.00580 0.01678 0.01678 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.03842 Eigenvalues --- 0.03842 0.05194 0.05320 0.09690 0.09704 Eigenvalues --- 0.13054 0.13054 0.15656 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.21967 0.21989 Eigenvalues --- 0.22000 0.26104 0.29708 0.30950 0.33047 Eigenvalues --- 0.35193 0.35193 0.35193 0.35509 0.36370 Eigenvalues --- 0.36751 0.36803 0.36806 0.36906 0.38145 Eigenvalues --- 0.62866 0.63180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.45936229D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75984 0.24016 Iteration 1 RMS(Cart)= 0.00032770 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.30D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02678 -0.00001 0.00003 -0.00006 -0.00003 2.02675 R2 2.02845 0.00000 0.00000 0.00000 -0.00001 2.02844 R3 2.48785 -0.00003 -0.00010 0.00010 -0.00001 2.48784 R4 2.05370 -0.00002 -0.00002 -0.00003 -0.00005 2.05366 R5 2.05370 -0.00002 -0.00002 -0.00003 -0.00005 2.05366 R6 2.90013 0.00007 0.00006 0.00012 0.00017 2.90030 R7 2.86107 0.00007 0.00000 0.00016 0.00016 2.86123 R8 2.05370 -0.00002 -0.00002 -0.00003 -0.00005 2.05366 R9 2.05370 -0.00002 -0.00002 -0.00003 -0.00005 2.05366 R10 2.86107 0.00007 0.00000 0.00016 0.00016 2.86123 R11 2.03481 0.00001 0.00006 -0.00006 0.00000 2.03481 R12 2.48785 -0.00003 -0.00010 0.00010 -0.00001 2.48784 R13 2.03481 0.00001 0.00006 -0.00006 0.00000 2.03481 R14 2.02845 0.00000 0.00000 0.00000 -0.00001 2.02844 R15 2.02678 -0.00001 0.00003 -0.00006 -0.00003 2.02675 A1 2.02373 0.00001 -0.00003 0.00008 0.00005 2.02379 A2 2.14509 0.00001 0.00001 0.00005 0.00005 2.14515 A3 2.11436 -0.00002 0.00002 -0.00013 -0.00011 2.11425 A4 1.86189 0.00002 -0.00013 0.00016 0.00003 1.86193 A5 1.90666 -0.00003 -0.00002 -0.00005 -0.00007 1.90659 A6 1.89016 -0.00003 -0.00005 -0.00004 -0.00009 1.89007 A7 1.90666 -0.00003 -0.00002 -0.00005 -0.00007 1.90659 A8 1.89016 -0.00003 -0.00005 -0.00004 -0.00009 1.89007 A9 2.00314 0.00010 0.00025 0.00003 0.00028 2.00342 A10 1.90666 -0.00003 -0.00002 -0.00005 -0.00007 1.90659 A11 1.90666 -0.00003 -0.00002 -0.00005 -0.00007 1.90659 A12 2.00314 0.00010 0.00025 0.00003 0.00028 2.00342 A13 1.86189 0.00002 -0.00013 0.00016 0.00003 1.86193 A14 1.89016 -0.00003 -0.00005 -0.00004 -0.00009 1.89007 A15 1.89016 -0.00003 -0.00005 -0.00004 -0.00009 1.89007 A16 2.21840 0.00002 0.00002 0.00004 0.00006 2.21846 A17 2.07304 -0.00004 -0.00002 -0.00016 -0.00017 2.07286 A18 1.99175 0.00002 -0.00001 0.00012 0.00011 1.99186 A19 2.21840 0.00002 0.00002 0.00004 0.00006 2.21846 A20 1.99175 0.00002 -0.00001 0.00012 0.00011 1.99186 A21 2.07304 -0.00004 -0.00002 -0.00016 -0.00017 2.07286 A22 2.11436 -0.00002 0.00002 -0.00013 -0.00011 2.11425 A23 2.14509 0.00001 0.00001 0.00005 0.00005 2.14515 A24 2.02373 0.00001 -0.00003 0.00008 0.00005 2.02379 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11092 0.00001 0.00018 -0.00014 0.00004 1.11095 D7 -1.01534 0.00000 0.00009 -0.00007 0.00002 -1.01532 D8 -1.11092 -0.00001 -0.00018 0.00014 -0.00004 -1.11095 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01534 0.00000 -0.00009 0.00007 -0.00002 1.01532 D11 1.01534 0.00000 -0.00009 0.00007 -0.00002 1.01532 D12 -1.01534 0.00000 0.00009 -0.00007 0.00002 -1.01532 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -2.13520 -0.00001 -0.00010 0.00007 -0.00003 -2.13523 D15 1.00639 -0.00001 -0.00010 0.00007 -0.00003 1.00636 D16 2.13520 0.00001 0.00010 -0.00007 0.00003 2.13523 D17 -1.00639 0.00001 0.00010 -0.00007 0.00003 -1.00636 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.13520 0.00001 0.00010 -0.00007 0.00003 2.13523 D23 -1.00639 0.00001 0.00010 -0.00007 0.00003 -1.00636 D24 -2.13520 -0.00001 -0.00010 0.00007 -0.00003 -2.13523 D25 1.00639 -0.00001 -0.00010 0.00007 -0.00003 1.00636 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-7.161671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0868 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5347 -DE/DX = 0.0001 ! ! R7 R(4,10) 1.514 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,12) 1.514 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0768 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,16) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9512 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.9048 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.1439 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.6786 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.2435 -DE/DX = 0.0 ! ! A6 A(5,4,10) 108.2981 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.2435 -DE/DX = 0.0 ! ! A8 A(6,4,10) 108.2981 -DE/DX = 0.0 ! ! A9 A(7,4,10) 114.7715 -DE/DX = 0.0001 ! ! A10 A(4,7,8) 109.2435 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.2435 -DE/DX = 0.0 ! ! A12 A(4,7,12) 114.7715 -DE/DX = 0.0001 ! ! A13 A(8,7,9) 106.6786 -DE/DX = 0.0 ! ! A14 A(8,7,12) 108.2981 -DE/DX = 0.0 ! ! A15 A(9,7,12) 108.2981 -DE/DX = 0.0 ! ! A16 A(1,10,4) 127.1049 -DE/DX = 0.0 ! ! A17 A(1,10,11) 118.7763 -DE/DX = 0.0 ! ! A18 A(4,10,11) 114.1187 -DE/DX = 0.0 ! ! A19 A(7,12,13) 127.1049 -DE/DX = 0.0 ! ! A20 A(7,12,16) 114.1187 -DE/DX = 0.0 ! ! A21 A(13,12,16) 118.7763 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.1439 -DE/DX = 0.0 ! ! A23 A(12,13,15) 122.9048 -DE/DX = 0.0 ! ! A24 A(14,13,15) 115.9512 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 0.0 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 180.0 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 63.6508 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -58.1746 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -63.6508 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 58.1746 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 58.1746 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -58.1746 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) -122.338 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) 57.662 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 122.338 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -57.662 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) 0.0 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) 180.0 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 122.338 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) -57.662 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) -122.338 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) 57.662 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) 0.0 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.0 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611155 0.471417 0.000000 2 1 0 -2.199438 1.461771 0.000000 3 1 0 -3.682698 0.408182 0.000000 4 6 0 -0.352598 -0.681533 0.000000 5 1 0 -0.036621 -1.248287 -0.871793 6 1 0 -0.036621 -1.248287 0.871793 7 6 0 0.352598 0.681533 0.000000 8 1 0 0.036621 1.248287 0.871793 9 1 0 0.036621 1.248287 -0.871793 10 6 0 -1.865072 -0.613282 0.000000 11 1 0 -2.348931 -1.575223 0.000000 12 6 0 1.865072 0.613282 0.000000 13 6 0 2.611155 -0.471417 0.000000 14 1 0 3.682698 -0.408182 0.000000 15 1 0 2.199438 -1.461771 0.000000 16 1 0 2.348931 1.575223 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072526 0.000000 3 H 1.073407 1.819371 0.000000 4 C 2.535818 2.829235 3.503862 0.000000 5 H 3.216463 3.575223 4.098512 1.086773 0.000000 6 H 3.216463 3.575223 4.098512 1.086773 1.743587 7 C 2.971192 2.668644 4.044544 1.534683 2.153073 8 H 2.893833 2.409473 3.911411 2.153073 3.046038 9 H 2.893833 2.409473 3.911411 2.153073 2.497649 10 C 1.316515 2.101819 2.084983 1.514014 2.122850 11 H 2.063370 3.040671 2.390153 2.187241 2.492727 12 C 4.478475 4.152129 5.551561 2.567997 2.800339 13 C 5.306737 5.184498 6.355021 2.971192 2.893833 14 H 6.355021 6.172216 7.410501 4.044544 3.911411 15 H 5.184498 5.281780 6.172216 2.668644 2.409473 16 H 5.081421 4.549783 6.143495 3.520114 3.797774 6 7 8 9 10 6 H 0.000000 7 C 2.153073 0.000000 8 H 2.497649 1.086773 0.000000 9 H 3.046038 1.086773 1.743587 0.000000 10 C 2.122850 2.567997 2.800339 2.800339 0.000000 11 H 2.492727 3.520114 3.797774 3.797774 1.076777 12 C 2.800339 1.514014 2.122850 2.122850 3.926632 13 C 2.893833 2.535818 3.216463 3.216463 4.478475 14 H 3.911411 3.503862 4.098512 4.098512 5.551561 15 H 2.409473 2.829235 3.575223 3.575223 4.152129 16 H 3.797774 2.187241 2.492727 2.492727 4.748407 11 12 13 14 15 11 H 0.000000 12 C 4.748407 0.000000 13 C 5.081421 1.316515 0.000000 14 H 6.143495 2.084983 1.073407 0.000000 15 H 4.549783 2.101819 1.072526 1.819371 0.000000 16 H 5.656431 1.076777 2.063370 2.390153 3.040671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353227 2.629752 0.000000 2 1 0 -1.361135 2.263098 0.000000 3 1 0 -0.241752 3.697355 0.000000 4 6 0 0.696735 0.321516 0.000000 5 1 0 1.248669 -0.019689 0.871793 6 1 0 1.248669 -0.019689 -0.871793 7 6 0 -0.696735 -0.321516 0.000000 8 1 0 -1.248669 0.019689 -0.871793 9 1 0 -1.248669 0.019689 0.871793 10 6 0 0.696735 1.835530 0.000000 11 1 0 1.679511 2.275532 0.000000 12 6 0 -0.696735 -1.835530 0.000000 13 6 0 0.353227 -2.629752 0.000000 14 1 0 0.241752 -3.697355 0.000000 15 1 0 1.361135 -2.263098 0.000000 16 1 0 -1.679511 -2.275532 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3606150 1.6768068 1.4874977 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17447 -11.17438 -11.16872 -11.16848 -11.15613 Alpha occ. eigenvalues -- -11.15611 -1.10126 -1.05053 -0.97102 -0.88853 Alpha occ. eigenvalues -- -0.76702 -0.72462 -0.66169 -0.62849 -0.62776 Alpha occ. eigenvalues -- -0.57906 -0.57494 -0.51284 -0.49860 -0.48702 Alpha occ. eigenvalues -- -0.45704 -0.36702 -0.35809 Alpha virt. eigenvalues -- 0.19330 0.19657 0.27681 0.28660 0.30999 Alpha virt. eigenvalues -- 0.32066 0.33538 0.34754 0.36338 0.38519 Alpha virt. eigenvalues -- 0.38788 0.40720 0.40768 0.52213 0.52847 Alpha virt. eigenvalues -- 0.58771 0.63455 0.89158 0.89319 0.92654 Alpha virt. eigenvalues -- 0.95013 0.98943 0.99538 1.06354 1.08502 Alpha virt. eigenvalues -- 1.08910 1.09257 1.11363 1.12392 1.12933 Alpha virt. eigenvalues -- 1.19934 1.26696 1.27504 1.32666 1.34244 Alpha virt. eigenvalues -- 1.35920 1.39654 1.39914 1.43164 1.46123 Alpha virt. eigenvalues -- 1.48550 1.51042 1.51841 1.63336 1.65241 Alpha virt. eigenvalues -- 1.73444 1.75680 2.00389 2.02909 2.21548 Alpha virt. eigenvalues -- 2.71094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208938 0.399109 0.397382 -0.070133 0.000963 0.000963 2 H 0.399109 0.465856 -0.022288 -0.002793 0.000052 0.000052 3 H 0.397382 -0.022288 0.465031 0.002532 -0.000051 -0.000051 4 C -0.070133 -0.002793 0.002532 5.433258 0.384256 0.384256 5 H 0.000963 0.000052 -0.000051 0.384256 0.508614 -0.029543 6 H 0.000963 0.000052 -0.000051 0.384256 -0.029543 0.508614 7 C -0.005795 0.000770 0.000057 0.253742 -0.043993 -0.043993 8 H 0.000897 0.000414 -0.000017 -0.043993 0.003388 -0.002967 9 H 0.000897 0.000414 -0.000017 -0.043993 -0.002967 0.003388 10 C 0.547316 -0.051215 -0.051195 0.277171 -0.048079 -0.048079 11 H -0.044705 0.002246 -0.002736 -0.042524 -0.000715 -0.000715 12 C 0.000026 0.000024 0.000000 -0.068996 -0.000253 -0.000253 13 C -0.000006 -0.000001 0.000000 -0.005795 0.000897 0.000897 14 H 0.000000 0.000000 0.000000 0.000057 -0.000017 -0.000017 15 H -0.000001 0.000000 0.000000 0.000770 0.000414 0.000414 16 H 0.000003 0.000004 0.000000 0.002380 -0.000004 -0.000004 7 8 9 10 11 12 1 C -0.005795 0.000897 0.000897 0.547316 -0.044705 0.000026 2 H 0.000770 0.000414 0.000414 -0.051215 0.002246 0.000024 3 H 0.000057 -0.000017 -0.000017 -0.051195 -0.002736 0.000000 4 C 0.253742 -0.043993 -0.043993 0.277171 -0.042524 -0.068996 5 H -0.043993 0.003388 -0.002967 -0.048079 -0.000715 -0.000253 6 H -0.043993 -0.002967 0.003388 -0.048079 -0.000715 -0.000253 7 C 5.433258 0.384256 0.384256 -0.068996 0.002380 0.277171 8 H 0.384256 0.508614 -0.029543 -0.000253 -0.000004 -0.048079 9 H 0.384256 -0.029543 0.508614 -0.000253 -0.000004 -0.048079 10 C -0.068996 -0.000253 -0.000253 5.232706 0.404356 0.003229 11 H 0.002380 -0.000004 -0.000004 0.404356 0.462463 -0.000038 12 C 0.277171 -0.048079 -0.048079 0.003229 -0.000038 5.232706 13 C -0.070133 0.000963 0.000963 0.000026 0.000003 0.547316 14 H 0.002532 -0.000051 -0.000051 0.000000 0.000000 -0.051195 15 H -0.002793 0.000052 0.000052 0.000024 0.000004 -0.051215 16 H -0.042524 -0.000715 -0.000715 -0.000038 0.000000 0.404356 13 14 15 16 1 C -0.000006 0.000000 -0.000001 0.000003 2 H -0.000001 0.000000 0.000000 0.000004 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.005795 0.000057 0.000770 0.002380 5 H 0.000897 -0.000017 0.000414 -0.000004 6 H 0.000897 -0.000017 0.000414 -0.000004 7 C -0.070133 0.002532 -0.002793 -0.042524 8 H 0.000963 -0.000051 0.000052 -0.000715 9 H 0.000963 -0.000051 0.000052 -0.000715 10 C 0.000026 0.000000 0.000024 -0.000038 11 H 0.000003 0.000000 0.000004 0.000000 12 C 0.547316 -0.051195 -0.051215 0.404356 13 C 5.208938 0.397382 0.399109 -0.044705 14 H 0.397382 0.465031 -0.022288 -0.002736 15 H 0.399109 -0.022288 0.465856 0.002246 16 H -0.044705 -0.002736 0.002246 0.462463 Mulliken charges: 1 1 C -0.435853 2 H 0.207356 3 H 0.211353 4 C -0.460196 5 H 0.227036 6 H 0.227036 7 C -0.460196 8 H 0.227036 9 H 0.227036 10 C -0.196721 11 H 0.219989 12 C -0.196721 13 C -0.435853 14 H 0.211353 15 H 0.207356 16 H 0.219989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017144 4 C -0.006124 7 C -0.006124 10 C 0.023268 12 C 0.023268 13 C -0.017144 Electronic spatial extent (au): = 816.9749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9078 YY= -38.3439 ZZ= -42.4109 XY= 0.2791 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9797 YY= 0.5436 ZZ= -3.5233 XY= 0.2791 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1815 YYYY= -836.8413 ZZZZ= -56.7008 XXXY= -12.0879 XXXZ= 0.0000 YYYX= -15.1228 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.5731 XXZZ= -37.9950 YYZZ= -184.2952 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4556 N-N= 2.171966094279D+02 E-N=-9.725395376473D+02 KE= 2.312757892383D+02 Symmetry AG KE= 1.131457785175D+02 Symmetry BG KE= 4.001723823144D+00 Symmetry AU KE= 3.814756597071D+00 Symmetry BU KE= 1.103135303005D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\03-Feb-2014\0\\# op t rhf/3-21g geom=connectivity\\APP 1,5 HEXADIENE- OPTIMIZATION\\0,1\C, -2.6111551728,0.4714168014,0.\H,-2.1994379588,1.4617708277,0.\H,-3.682 6984331,0.4081824407,0.\C,-0.3525980025,-0.6815331808,0.\H,-0.03662099 84,-1.2482873196,-0.8717934669\H,-0.0366209984,-1.2482873196,0.8717934 669\C,0.3525980025,0.6815331808,0.\H,0.0366209984,1.2482873196,0.87179 34669\H,0.0366209984,1.2482873196,-0.8717934669\C,-1.865072347,-0.6132 817354,0.\H,-2.3489306931,-1.575222757,0.\C,1.865072347,0.6132817354,0 .\C,2.6111551728,-0.4714168014,0.\H,3.6826984331,-0.4081824407,0.\H,2. 1994379588,-1.4617708277,0.\H,2.3489306931,1.575222757,0.\\Version=EM6 4M-G09RevD.01\State=1-AG\HF=-231.6890706\RMSD=5.391e-09\RMSF=1.547e-05 \Dipole=0.,0.,0.\Quadrupole=0.4265338,2.1929873,-2.6195211,0.28825,0., 0.\PG=C02H [SGH(C6H6),X(H4)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 11.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 13:12:37 2014.