Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4420. 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 21-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 7alix.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.07701 0.15656 -0.0985 H -3.13192 1.21923 -0.21082 H -3.96523 -0.43567 -0.17079 C -1.88249 -0.43927 0.13533 H -1.82758 -1.50194 0.24765 C -0.60411 0.41309 0.23938 H -0.7056 1.28449 -0.37322 H -0.45388 0.70797 1.25691 C 0.60411 -0.41309 -0.23938 H 0.7056 -1.28449 0.37322 H 0.45388 -0.70797 -1.25691 C 1.88249 0.43927 -0.13533 H 1.82758 1.50194 -0.24765 C 3.07701 -0.15656 0.0985 H 3.96523 0.43567 0.17079 H 3.13192 -1.21923 0.21082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -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 -3.077006 0.156562 -0.098496 2 1 0 -3.131918 1.219232 -0.210817 3 1 0 -3.965228 -0.435667 -0.170792 4 6 0 -1.882488 -0.439273 0.135328 5 1 0 -1.827576 -1.501943 0.247648 6 6 0 -0.604112 0.413094 0.239379 7 1 0 -0.705598 1.284486 -0.373219 8 1 0 -0.453883 0.707970 1.256915 9 6 0 0.604112 -0.413094 -0.239379 10 1 0 0.705598 -1.284486 0.373219 11 1 0 0.453883 -0.707970 -1.256915 12 6 0 1.882488 0.439273 -0.135328 13 1 0 1.827576 1.501943 -0.247648 14 6 0 3.077006 -0.156562 0.098496 15 1 0 3.965228 0.435667 0.170792 16 1 0 3.131918 -1.219232 0.210817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558767 2.732978 2.845902 12 C 4.967682 5.075263 5.912914 3.875582 4.204707 13 H 5.087949 4.967682 6.108749 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 7.052906 7.150461 7.985490 5.912914 6.108749 16 H 6.367042 6.734948 7.150461 5.075263 4.967682 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.569911 4.778395 4.558767 3.490808 3.691218 16 H 4.077159 4.619116 4.203142 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077006 0.156562 -0.098496 2 1 0 -3.131918 1.219232 -0.210817 3 1 0 -3.965228 -0.435667 -0.170792 4 6 0 -1.882488 -0.439273 0.135328 5 1 0 -1.827576 -1.501943 0.247648 6 6 0 -0.604112 0.413094 0.239379 7 1 0 -0.705598 1.284486 -0.373219 8 1 0 -0.453883 0.707970 1.256915 9 6 0 0.604112 -0.413094 -0.239379 10 1 0 0.705598 -1.284486 0.373219 11 1 0 0.453883 -0.707970 -1.256915 12 6 0 1.882488 0.439273 -0.135328 13 1 0 1.827576 1.501943 -0.247648 14 6 0 3.077006 -0.156562 0.098496 15 1 0 3.965228 0.435667 0.170792 16 1 0 3.131918 -1.219232 0.210817 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753038 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458800838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.36D-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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294540 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.085311 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 -0.001583 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.002666 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.277539 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 -0.032422 6 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 5.451121 7 H -0.000133 0.001584 0.000062 -0.045351 0.001724 0.392744 8 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.382889 9 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.235494 10 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 11 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.046820 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 7 8 9 10 11 12 1 C -0.000133 -0.001327 0.002974 0.000064 0.000133 -0.000074 2 H 0.001584 0.000271 0.000020 0.000001 0.000007 0.000000 3 H 0.000062 -0.000059 -0.000074 0.000001 -0.000003 0.000000 4 C -0.045351 -0.045504 -0.079870 -0.001007 0.000297 0.004563 5 H 0.001724 0.001060 -0.002282 0.001669 0.000477 0.000020 6 C 0.392744 0.382889 0.235494 -0.044334 -0.046820 -0.079870 7 H 0.490198 -0.022753 -0.044334 0.003005 -0.001510 -0.001007 8 H -0.022753 0.492632 -0.046820 -0.001510 0.003303 0.000297 9 C -0.044334 -0.046820 5.451121 0.392744 0.382889 0.277539 10 H 0.003005 -0.001510 0.392744 0.490198 -0.022753 -0.045351 11 H -0.001510 0.003303 0.382889 -0.022753 0.492632 -0.045504 12 C -0.001007 0.000297 0.277539 -0.045351 -0.045504 5.278820 13 H 0.001669 0.000477 -0.032422 0.001724 0.001060 0.398196 14 C 0.000064 0.000133 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000001 -0.000003 0.002666 0.000062 -0.000059 -0.051049 16 H 0.000001 0.000007 -0.001583 0.001584 0.000271 -0.054113 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 -0.000074 0.000020 7 H 0.001669 0.000064 0.000001 0.000001 8 H 0.000477 0.000133 -0.000003 0.000007 9 C -0.032422 -0.085311 0.002666 -0.001583 10 H 0.001724 -0.000133 0.000062 0.001584 11 H 0.001060 -0.001327 -0.000059 0.000271 12 C 0.398196 0.540405 -0.051049 -0.054113 13 H 0.446657 -0.038773 -0.001300 0.001977 14 C -0.038773 5.213514 0.393662 0.400332 15 H -0.001300 0.393662 0.465117 -0.018968 16 H 0.001977 0.400332 -0.018968 0.463262 Mulliken charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 6 C 0.008190 9 C 0.008190 12 C 0.000122 14 C -0.008312 Electronic spatial extent (au): = 948.8990 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= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 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= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9091 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= 1.0083 ZZXY= -1.4117 N-N= 2.109458800838D+02 E-N=-9.599511005124D+02 KE= 2.311246842051D+02 Symmetry AG KE= 1.171338530793D+02 Symmetry AU KE= 1.139908311257D+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 0.043694834 -0.031312791 0.008788662 2 1 -0.004757482 0.001729497 -0.001400074 3 1 -0.004754659 0.003326688 -0.000628914 4 6 -0.039119953 0.046244894 -0.008775060 5 1 0.003891446 -0.002479761 0.001895815 6 6 -0.011609887 -0.034891626 -0.006163030 7 1 -0.002283317 0.008520744 -0.003461692 8 1 0.002592879 0.003803510 0.010008905 9 6 0.011609887 0.034891626 0.006163030 10 1 0.002283317 -0.008520744 0.003461692 11 1 -0.002592879 -0.003803510 -0.010008905 12 6 0.039119953 -0.046244894 0.008775060 13 1 -0.003891446 0.002479761 -0.001895815 14 6 -0.043694834 0.031312791 -0.008788662 15 1 0.004754659 -0.003326688 0.000628914 16 1 0.004757482 -0.001729497 0.001400074 ------------------------------------------------------------------- Cartesian Forces: Max 0.046244894 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042840190 RMS 0.009138563 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786239D-02 EMin= 2.36823888D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012013 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 2.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D2 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D3 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 D4 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D5 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D6 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D7 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D8 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D9 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D10 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D11 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D12 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D16 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D17 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D20 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D21 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D22 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D23 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D24 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D25 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D26 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D29 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.097915 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086116 0.148714 -0.103077 2 1 0 -3.183732 1.206949 -0.250317 3 1 0 -3.975665 -0.448208 -0.162846 4 6 0 -1.913836 -0.394050 0.139016 5 1 0 -1.843460 -1.456989 0.274965 6 6 0 -0.616929 0.399588 0.249466 7 1 0 -0.719518 1.303578 -0.337076 8 1 0 -0.455929 0.678810 1.285407 9 6 0 0.616929 -0.399588 -0.249466 10 1 0 0.719518 -1.303578 0.337076 11 1 0 0.455929 -0.678810 -1.285407 12 6 0 1.913836 0.394050 -0.139016 13 1 0 1.843460 1.456989 -0.274965 14 6 0 3.086116 -0.148714 0.103077 15 1 0 3.975665 0.448208 0.162846 16 1 0 3.183732 -1.206949 0.250317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 2.506813 2.736804 3.488534 1.524476 2.225288 7 H 2.643720 2.467634 3.701568 2.129553 3.042790 8 H 3.021056 3.174632 3.969402 2.142600 2.740050 9 C 3.746279 4.126256 4.593668 2.560414 2.728853 10 H 4.097040 4.677941 4.798575 2.793031 2.568316 11 H 3.824759 4.227840 4.577373 2.779542 2.885743 12 C 5.006097 5.163177 5.949470 3.917841 4.208919 13 H 5.103122 5.033467 6.124097 4.208919 4.731497 14 C 6.182833 6.424462 7.073130 5.006097 5.103122 15 H 7.073130 7.211336 8.008326 5.949470 6.124097 16 H 6.424462 6.828041 7.211336 5.163177 5.033467 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166688 2.160972 0.000000 10 H 2.166688 3.053288 2.492161 1.082476 0.000000 11 H 2.160972 2.492161 3.046917 1.084924 1.758484 12 C 2.560414 2.793031 2.779542 1.524476 2.129553 13 H 2.728853 2.568316 2.885743 2.225288 3.042790 14 C 3.746279 4.097040 3.824759 2.506813 2.643720 15 H 4.593668 4.798575 4.577373 3.488534 3.701568 16 H 4.126256 4.677941 4.227840 2.736804 2.467634 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021056 1.314322 2.065283 0.000000 15 H 3.969402 2.084512 2.399087 1.072933 0.000000 16 H 3.174632 2.080243 3.028006 1.072879 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086116 0.148714 -0.103077 2 1 0 -3.183732 1.206949 -0.250317 3 1 0 -3.975665 -0.448208 -0.162846 4 6 0 -1.913836 -0.394050 0.139016 5 1 0 -1.843460 -1.456989 0.274965 6 6 0 -0.616929 0.399588 0.249466 7 1 0 -0.719518 1.303578 -0.337076 8 1 0 -0.455929 0.678810 1.285407 9 6 0 0.616929 -0.399588 -0.249466 10 1 0 0.719518 -1.303578 0.337076 11 1 0 0.455929 -0.678810 -1.285407 12 6 0 1.913836 0.394050 -0.139016 13 1 0 1.843460 1.456989 -0.274965 14 6 0 3.086116 -0.148714 0.103077 15 1 0 3.975665 0.448208 0.162846 16 1 0 3.183732 -1.206949 0.250317 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162847 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487311603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 7alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000426 0.000164 0.001260 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000910521 -0.001192179 -0.000813632 2 1 -0.003055970 0.000957309 -0.000777028 3 1 -0.001222575 0.001805678 -0.000058436 4 6 0.006033160 0.002412997 -0.000305135 5 1 0.001630176 -0.001680347 0.001822659 6 6 -0.001503933 -0.006793828 -0.001555647 7 1 0.001308851 0.002722959 0.001182063 8 1 0.000728767 0.000705997 0.000598306 9 6 0.001503933 0.006793828 0.001555647 10 1 -0.001308851 -0.002722959 -0.001182063 11 1 -0.000728767 -0.000705997 -0.000598306 12 6 -0.006033160 -0.002412997 0.000305135 13 1 -0.001630176 0.001680347 -0.001822659 14 6 -0.000910521 0.001192179 0.000813632 15 1 0.001222575 -0.001805678 0.000058436 16 1 0.003055970 -0.000957309 0.000777028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006793828 RMS 0.002348743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843762 RMS 0.001850571 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124827D-03 EMin= 2.34634069D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693797 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 2.75D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A4 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A8 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A12 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D2 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D3 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D4 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D5 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D6 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D7 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D8 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D9 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D10 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D11 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D12 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D16 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D17 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D20 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D21 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D22 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D23 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D24 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D25 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D28 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D29 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.239863 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056086 0.140819 -0.136367 2 1 0 -3.162382 1.185356 -0.367422 3 1 0 -3.951509 -0.449220 -0.178863 4 6 0 -1.894415 -0.386332 0.182672 5 1 0 -1.828765 -1.439026 0.401245 6 6 0 -0.598119 0.387230 0.298595 7 1 0 -0.698264 1.341108 -0.210146 8 1 0 -0.392310 0.593027 1.346312 9 6 0 0.598119 -0.387230 -0.298595 10 1 0 0.698264 -1.341108 0.210146 11 1 0 0.392310 -0.593027 -1.346312 12 6 0 1.894415 0.386332 -0.182672 13 1 0 1.828765 1.439026 -0.401245 14 6 0 3.056086 -0.140819 0.136367 15 1 0 3.951509 0.449220 0.178863 16 1 0 3.162382 -1.185356 0.367422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075055 0.000000 3 H 1.073188 1.824860 0.000000 4 C 1.314973 2.092976 2.089569 0.000000 5 H 2.071534 3.042493 2.412941 1.077149 0.000000 6 C 2.508289 2.766953 3.488960 1.514008 2.204595 7 H 2.646783 2.474040 3.713469 2.137552 3.062838 8 H 3.081968 3.310745 4.010029 2.137644 2.661916 9 C 3.695723 4.076657 4.551625 2.538571 2.736022 10 H 4.051089 4.649859 4.750492 2.763030 2.536135 11 H 3.727457 4.093497 4.500265 2.758555 2.950059 12 C 4.956801 5.122867 5.905335 3.884033 4.187476 13 H 5.061351 4.997704 6.084940 4.187476 4.722785 14 C 6.124732 6.378235 7.021457 4.956801 5.061351 15 H 7.021457 7.172710 7.961963 5.905335 6.084940 16 H 6.378235 6.794330 7.172710 5.122867 4.997704 6 7 8 9 10 6 C 0.000000 7 H 1.085693 0.000000 8 H 1.087391 1.753794 0.000000 9 C 1.545124 2.162310 2.155824 0.000000 10 H 2.162310 3.053067 2.494214 1.085693 0.000000 11 H 2.155824 2.494214 3.045091 1.087391 1.753794 12 C 2.538571 2.763030 2.758555 1.514008 2.137552 13 H 2.736022 2.536135 2.950059 2.204595 3.062838 14 C 3.695723 4.051089 3.727457 2.508289 2.646783 15 H 4.551625 4.750492 4.500265 3.488960 3.713469 16 H 4.076657 4.649859 4.093497 2.766953 2.474040 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 H 2.661916 1.077149 0.000000 14 C 3.081968 1.314973 2.071534 0.000000 15 H 4.010029 2.089569 2.412941 1.073188 0.000000 16 H 3.310745 2.092976 3.042493 1.075055 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056086 0.140819 -0.136367 2 1 0 -3.162382 1.185356 -0.367422 3 1 0 -3.951509 -0.449220 -0.178863 4 6 0 -1.894415 -0.386332 0.182672 5 1 0 -1.828765 -1.439026 0.401245 6 6 0 -0.598119 0.387230 0.298595 7 1 0 -0.698264 1.341108 -0.210146 8 1 0 -0.392310 0.593027 1.346312 9 6 0 0.598119 -0.387230 -0.298595 10 1 0 0.698264 -1.341108 0.210146 11 1 0 0.392310 -0.593027 -1.346312 12 6 0 1.894415 0.386332 -0.182672 13 1 0 1.828765 1.439026 -0.401245 14 6 0 3.056086 -0.140819 0.136367 15 1 0 3.951509 0.449220 0.178863 16 1 0 3.162382 -1.185356 0.367422 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869086 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 7alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000342 -0.000273 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.690495145 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.001080318 0.000417914 -0.001398609 2 1 0.000012620 -0.000268044 0.000195788 3 1 -0.000105784 -0.000067096 -0.000404148 4 6 0.002355231 0.000197371 0.001379308 5 1 -0.000276617 0.000306553 0.000950107 6 6 -0.001334568 0.000370671 -0.000232833 7 1 -0.000140504 0.000121809 0.001146072 8 1 0.000207694 -0.000566213 -0.000384620 9 6 0.001334568 -0.000370671 0.000232833 10 1 0.000140504 -0.000121809 -0.001146072 11 1 -0.000207694 0.000566213 0.000384620 12 6 -0.002355231 -0.000197371 -0.001379308 13 1 0.000276617 -0.000306553 -0.000950107 14 6 0.001080318 -0.000417914 0.001398609 15 1 0.000105784 0.000067096 0.000404148 16 1 -0.000012620 0.000268044 -0.000195788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355231 RMS 0.000816021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459741 RMS 0.000504082 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 Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465051D-03 EMin= 1.23155081D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845456 RMS(Int)= 0.03608769 Iteration 2 RMS(Cart)= 0.04752561 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 2.72D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A8 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A12 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D2 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D3 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D4 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D5 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D6 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D7 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D8 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D9 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D10 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D11 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D12 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D16 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D17 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D20 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D21 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D22 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D23 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D24 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D25 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D26 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D27 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D28 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D29 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.427341 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995467 0.121557 -0.185457 2 1 0 -3.066934 1.129612 -0.553274 3 1 0 -3.900335 -0.454423 -0.233143 4 6 0 -1.872278 -0.379378 0.284046 5 1 0 -1.845852 -1.401359 0.627384 6 6 0 -0.564085 0.358896 0.387097 7 1 0 -0.674526 1.372163 0.010689 8 1 0 -0.274326 0.437168 1.432802 9 6 0 0.564085 -0.358896 -0.387097 10 1 0 0.674526 -1.372163 -0.010689 11 1 0 0.274326 -0.437168 -1.432802 12 6 0 1.872278 0.379378 -0.284046 13 1 0 1.845852 1.401359 -0.627384 14 6 0 2.995467 -0.121557 0.185457 15 1 0 3.900335 0.454423 0.233143 16 1 0 3.066934 -1.129612 0.553274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075440 0.000000 3 H 1.073691 1.818299 0.000000 4 C 1.316405 2.098894 2.094309 0.000000 5 H 2.074029 3.048083 2.420350 1.078436 0.000000 6 C 2.509137 2.782544 3.489520 1.505669 2.190699 7 H 2.643721 2.469919 3.715067 2.139447 3.073230 8 H 3.181664 3.496088 4.088796 2.130690 2.549230 9 C 3.597486 3.927794 4.468095 2.527196 2.814906 10 H 3.966181 4.533409 4.671304 2.749309 2.600057 11 H 3.543951 3.793730 4.343648 2.749331 3.109532 12 C 4.875566 5.003114 5.832742 3.862660 4.222111 13 H 5.027083 4.920854 6.051283 4.222111 4.801911 14 C 6.007327 6.234088 6.916510 4.875566 5.027083 15 H 6.916510 7.043945 7.867266 5.832742 6.051283 16 H 6.234088 6.629696 7.043945 5.003114 4.920854 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 1.087928 1.748365 0.000000 9 C 1.545111 2.165400 2.156080 0.000000 10 H 2.165400 3.058059 2.501533 1.086549 0.000000 11 H 2.156080 2.501533 3.045845 1.087928 1.748365 12 C 2.527196 2.749309 2.749331 1.505669 2.139447 13 H 2.814906 2.600057 3.109532 2.190699 3.073230 14 C 3.597486 3.966181 3.543951 2.509137 2.643721 15 H 4.468095 4.671304 4.343648 3.489520 3.715067 16 H 3.927794 4.533409 3.793730 2.782544 2.469919 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 H 2.549230 1.078436 0.000000 14 C 3.181664 1.316405 2.074029 0.000000 15 H 4.088796 2.094309 2.420350 1.073691 0.000000 16 H 3.496088 2.098894 3.048083 1.075440 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995467 0.121557 -0.185457 2 1 0 -3.066934 1.129612 -0.553274 3 1 0 -3.900335 -0.454423 -0.233143 4 6 0 -1.872278 -0.379378 0.284046 5 1 0 -1.845852 -1.401359 0.627384 6 6 0 -0.564085 0.358896 0.387097 7 1 0 -0.674526 1.372163 0.010689 8 1 0 -0.274326 0.437168 1.432802 9 6 0 0.564085 -0.358896 -0.387097 10 1 0 0.674526 -1.372163 -0.010689 11 1 0 0.274326 -0.437168 -1.432802 12 6 0 1.872278 0.379378 -0.284046 13 1 0 1.845852 1.401359 -0.627384 14 6 0 2.995467 -0.121557 0.185457 15 1 0 3.900335 0.454423 0.233143 16 1 0 3.066934 -1.129612 0.553274 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481234 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512944008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 7alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001629 -0.002280 -0.001070 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692174745 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000551687 0.000400210 -0.001669152 2 1 0.001298304 -0.000061152 0.001144885 3 1 0.000639399 -0.000834982 0.000369706 4 6 -0.001529681 -0.002009571 -0.000142390 5 1 -0.000988233 0.000970999 0.000303383 6 6 -0.000334861 0.004829655 0.002451322 7 1 -0.000515804 -0.001075153 -0.000180947 8 1 0.000506081 -0.000914858 -0.001012949 9 6 0.000334861 -0.004829655 -0.002451322 10 1 0.000515804 0.001075153 0.000180947 11 1 -0.000506081 0.000914858 0.001012949 12 6 0.001529681 0.002009571 0.000142390 13 1 0.000988233 -0.000970999 -0.000303383 14 6 0.000551687 -0.000400210 0.001669152 15 1 -0.000639399 0.000834982 -0.000369706 16 1 -0.001298304 0.000061152 -0.001144885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829655 RMS 0.001427761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317643 RMS 0.000813543 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 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532134D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699619 RMS(Int)= 0.00211503 Iteration 2 RMS(Cart)= 0.00283412 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 3.67D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A8 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A12 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D2 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D3 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D4 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D5 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D6 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D7 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D8 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D9 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D10 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D11 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D12 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D16 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D17 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D20 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D21 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D22 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D23 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D24 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D25 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D26 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D27 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D28 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D29 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.215727 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956441 0.105198 -0.215900 2 1 0 -2.993776 1.096956 -0.628890 3 1 0 -3.869858 -0.457259 -0.258126 4 6 0 -1.862526 -0.384025 0.327326 5 1 0 -1.872331 -1.378865 0.741542 6 6 0 -0.546025 0.342422 0.429199 7 1 0 -0.662488 1.373846 0.111419 8 1 0 -0.211186 0.356173 1.462867 9 6 0 0.546025 -0.342422 -0.429199 10 1 0 0.662488 -1.373846 -0.111419 11 1 0 0.211186 -0.356173 -1.462867 12 6 0 1.862526 0.384025 -0.327326 13 1 0 1.872331 1.378865 -0.741542 14 6 0 2.956441 -0.105198 0.215900 15 1 0 3.869858 0.457259 0.258126 16 1 0 2.993776 -1.096956 0.628890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074960 0.000000 3 H 1.073532 1.822243 0.000000 4 C 1.315706 2.094607 2.092247 0.000000 5 H 2.072301 3.043914 2.416363 1.077673 0.000000 6 C 2.506498 2.771346 3.487087 1.507077 2.195330 7 H 2.641747 2.461632 3.711702 2.139350 3.072164 8 H 3.227642 3.559075 4.124242 2.136416 2.508001 9 C 3.537389 3.826470 4.420687 2.524912 2.879807 10 H 3.910899 4.443073 4.626425 2.747351 2.674485 11 H 3.435353 3.616473 4.256353 2.739681 3.200994 12 C 4.828313 4.917609 5.794202 3.859338 4.266077 13 H 5.021510 4.875567 6.047956 4.266077 4.881301 14 C 5.932359 6.128941 6.851788 4.828313 5.021510 15 H 6.851788 6.950214 7.810637 5.794202 6.047956 16 H 6.128941 6.499695 6.950214 4.917609 4.875567 6 7 8 9 10 6 C 0.000000 7 H 1.085533 0.000000 8 H 1.086635 1.750926 0.000000 9 C 1.548687 2.167567 2.154372 0.000000 10 H 2.167567 3.058599 2.496928 1.085533 0.000000 11 H 2.154372 2.496928 3.040684 1.086635 1.750926 12 C 2.524912 2.747351 2.739681 1.507077 2.139350 13 H 2.879807 2.674485 3.200994 2.195330 3.072164 14 C 3.537389 3.910899 3.435353 2.506498 2.641747 15 H 4.420687 4.626425 4.256353 3.487087 3.711702 16 H 3.826470 4.443073 3.616473 2.771346 2.461632 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 H 2.508001 1.077673 0.000000 14 C 3.227642 1.315706 2.072301 0.000000 15 H 4.124242 2.092247 2.416363 1.073532 0.000000 16 H 3.559075 2.094607 3.043914 1.074960 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956441 0.105198 -0.215900 2 1 0 -2.993776 1.096956 -0.628890 3 1 0 -3.869858 -0.457259 -0.258126 4 6 0 -1.862526 -0.384025 0.327326 5 1 0 -1.872331 -1.378865 0.741542 6 6 0 -0.546025 0.342422 0.429199 7 1 0 -0.662488 1.373846 0.111419 8 1 0 -0.211186 0.356173 1.462867 9 6 0 0.546025 -0.342422 -0.429199 10 1 0 0.662488 -1.373846 -0.111419 11 1 0 0.211186 -0.356173 -1.462867 12 6 0 1.862526 0.384025 -0.327326 13 1 0 1.872331 1.378865 -0.741542 14 6 0 2.956441 -0.105198 0.215900 15 1 0 3.869858 0.457259 0.258126 16 1 0 2.993776 -1.096956 0.628890 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220197 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938088860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 7alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000047 -0.000360 -0.001335 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692458177 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 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 -0.001112199 0.000954954 0.000250739 2 1 0.000656472 -0.000204925 -0.000107501 3 1 0.000400623 -0.000508166 -0.000415298 4 6 -0.000775027 -0.000839775 0.001858346 5 1 -0.000062434 0.000133445 -0.000841996 6 6 -0.000306424 0.002056268 0.001199791 7 1 -0.000188519 -0.000551680 -0.000306953 8 1 -0.000199145 -0.000260782 -0.000610070 9 6 0.000306424 -0.002056268 -0.001199791 10 1 0.000188519 0.000551680 0.000306953 11 1 0.000199145 0.000260782 0.000610070 12 6 0.000775027 0.000839775 -0.001858346 13 1 0.000062434 -0.000133445 0.000841996 14 6 0.001112199 -0.000954954 -0.000250739 15 1 -0.000400623 0.000508166 0.000415298 16 1 -0.000656472 0.000204925 0.000107501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056268 RMS 0.000802421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032724 RMS 0.000475286 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 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48874611D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14354 -0.00640 Iteration 1 RMS(Cart)= 0.00877881 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 9.19D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A8 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A12 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D2 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D3 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D4 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D5 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D6 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D7 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D8 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D9 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D10 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D11 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D12 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D16 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D17 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D20 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D21 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D22 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D23 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D24 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D25 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D28 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D29 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.025971 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953983 0.107434 -0.210235 2 1 0 -2.984262 1.098299 -0.625471 3 1 0 -3.861895 -0.461766 -0.271869 4 6 0 -1.863061 -0.382264 0.339711 5 1 0 -1.870418 -1.382446 0.739294 6 6 0 -0.543967 0.345048 0.432449 7 1 0 -0.663100 1.373626 0.108724 8 1 0 -0.201662 0.361239 1.462539 9 6 0 0.543967 -0.345048 -0.432449 10 1 0 0.663100 -1.373626 -0.108724 11 1 0 0.201662 -0.361239 -1.462539 12 6 0 1.863061 0.382264 -0.339711 13 1 0 1.870418 1.382446 -0.739294 14 6 0 2.953983 -0.107434 0.210235 15 1 0 3.861895 0.461766 0.271869 16 1 0 2.984262 -1.098299 0.625471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073356 1.824576 0.000000 4 C 1.316189 2.093020 2.091815 0.000000 5 H 2.072548 3.042585 2.415798 1.077072 0.000000 6 C 2.505530 2.764349 3.486497 1.509170 2.199514 7 H 2.636877 2.450029 3.707534 2.139255 3.074275 8 H 3.230767 3.556108 4.133136 2.138641 2.519576 9 C 3.534086 3.816924 4.410332 2.528122 2.877226 10 H 3.909876 4.436292 4.618840 2.750524 2.671690 11 H 3.427246 3.602922 4.235599 2.740735 3.191308 12 C 4.826615 4.908249 5.787238 3.863950 4.268175 13 H 5.018008 4.864321 6.039787 4.268175 4.881056 14 C 5.926805 6.116776 6.842088 4.826615 5.018008 15 H 6.842088 6.933993 7.797788 5.787238 6.039787 16 H 6.116776 6.481757 6.933993 4.908249 4.864321 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 H 1.085596 1.752332 0.000000 9 C 1.551734 2.168805 2.155407 0.000000 10 H 2.168805 3.058346 2.495282 1.084879 0.000000 11 H 2.155407 2.495282 3.039855 1.085596 1.752332 12 C 2.528122 2.750524 2.740735 1.509170 2.139255 13 H 2.877226 2.671690 3.191308 2.199514 3.074275 14 C 3.534086 3.909876 3.427246 2.505530 2.636877 15 H 4.410332 4.618840 4.235599 3.486497 3.707534 16 H 3.816924 4.436292 3.602922 2.764349 2.450029 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 H 2.519576 1.077072 0.000000 14 C 3.230767 1.316189 2.072548 0.000000 15 H 4.133136 2.091815 2.415798 1.073356 0.000000 16 H 3.556108 2.093020 3.042585 1.074779 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953983 0.107434 -0.210235 2 1 0 -2.984262 1.098299 -0.625471 3 1 0 -3.861895 -0.461766 -0.271869 4 6 0 -1.863061 -0.382264 0.339711 5 1 0 -1.870418 -1.382446 0.739294 6 6 0 -0.543967 0.345048 0.432449 7 1 0 -0.663100 1.373626 0.108724 8 1 0 -0.201662 0.361239 1.462539 9 6 0 0.543967 -0.345048 -0.432449 10 1 0 0.663100 -1.373626 -0.108724 11 1 0 0.201662 -0.361239 -1.462539 12 6 0 1.863061 0.382264 -0.339711 13 1 0 1.870418 1.382446 -0.739294 14 6 0 2.953983 -0.107434 0.210235 15 1 0 3.861895 0.461766 0.271869 16 1 0 2.984262 -1.098299 0.625471 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947186 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578610465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 7alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000761 -0.000959 0.000291 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000102039 -0.000067156 -0.000328668 2 1 0.000011669 -0.000002883 0.000231177 3 1 -0.000110789 0.000095505 0.000276372 4 6 0.000297966 -0.000263760 -0.000877797 5 1 -0.000042264 0.000211830 0.000231707 6 6 -0.000376687 0.000494158 0.000918300 7 1 -0.000129155 -0.000112542 -0.000038463 8 1 0.000035906 0.000069990 -0.000026028 9 6 0.000376687 -0.000494158 -0.000918300 10 1 0.000129155 0.000112542 0.000038463 11 1 -0.000035906 -0.000069990 0.000026028 12 6 -0.000297966 0.000263760 0.000877797 13 1 0.000042264 -0.000211830 -0.000231707 14 6 -0.000102039 0.000067156 0.000328668 15 1 0.000110789 -0.000095505 -0.000276372 16 1 -0.000011669 0.000002883 -0.000231177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918300 RMS 0.000327273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552705 RMS 0.000150748 Search for a local minimum. Step number 6 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 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94965310D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28975 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253627 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 ClnCor: largest displacement from symmetrization is 3.32D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A8 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A12 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D2 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D3 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D4 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D5 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D6 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D7 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D8 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D9 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D10 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D11 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D12 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D16 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D17 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D20 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D21 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D22 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D23 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D24 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D25 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D28 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030390 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960337 0.109012 -0.208186 2 1 0 -2.994513 1.104131 -0.612466 3 1 0 -3.869313 -0.459067 -0.264731 4 6 0 -1.864871 -0.384401 0.329424 5 1 0 -1.869287 -1.386233 0.724382 6 6 0 -0.548303 0.347053 0.426192 7 1 0 -0.669382 1.372116 0.092642 8 1 0 -0.213927 0.373292 1.458620 9 6 0 0.548303 -0.347053 -0.426192 10 1 0 0.669382 -1.372116 -0.092642 11 1 0 0.213927 -0.373292 -1.458620 12 6 0 1.864871 0.384401 -0.329424 13 1 0 1.869287 1.386233 -0.724382 14 6 0 2.960337 -0.109012 0.208186 15 1 0 3.869313 0.459067 0.264731 16 1 0 2.994513 -1.104131 0.612466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073382 1.824770 0.000000 4 C 1.316254 2.092600 2.091981 0.000000 5 H 2.072638 3.042237 2.416213 1.076884 0.000000 6 C 2.505396 2.763317 3.486591 1.509219 2.199590 7 H 2.633325 2.444427 3.704120 2.137898 3.073655 8 H 3.223484 3.543328 4.126089 2.138877 2.524926 9 C 3.544866 3.833037 4.421985 2.528983 2.872013 10 H 3.921983 4.452656 4.632821 2.752483 2.666941 11 H 3.445599 3.632195 4.255065 2.742011 3.182975 12 C 4.834581 4.920542 5.796248 3.864727 4.264926 13 H 5.022253 4.873260 6.045490 4.264926 4.874672 14 C 5.939299 6.132326 6.854948 4.834581 5.022253 15 H 6.854948 6.949654 7.810867 5.796248 6.045490 16 H 6.132326 6.499639 6.949654 4.920542 4.873260 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 H 1.085543 1.752422 0.000000 9 C 1.552702 2.169674 2.156944 0.000000 10 H 2.169674 3.058991 2.496617 1.084744 0.000000 11 H 2.156944 2.496617 3.041502 1.085543 1.752422 12 C 2.528983 2.752483 2.742011 1.509219 2.137898 13 H 2.872013 2.666941 3.182975 2.199590 3.073655 14 C 3.544866 3.921983 3.445599 2.505396 2.633325 15 H 4.421985 4.632821 4.255065 3.486591 3.704120 16 H 3.833037 4.452656 3.632195 2.763317 2.444427 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 H 2.524926 1.076884 0.000000 14 C 3.223484 1.316254 2.072638 0.000000 15 H 4.126089 2.091981 2.416213 1.073382 0.000000 16 H 3.543328 2.092600 3.042237 1.074650 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960337 0.109012 -0.208186 2 1 0 -2.994513 1.104131 -0.612466 3 1 0 -3.869313 -0.459067 -0.264731 4 6 0 -1.864871 -0.384401 0.329424 5 1 0 -1.869287 -1.386233 0.724382 6 6 0 -0.548303 0.347053 0.426192 7 1 0 -0.669382 1.372116 0.092642 8 1 0 -0.213927 0.373292 1.458620 9 6 0 0.548303 -0.347053 -0.426192 10 1 0 0.669382 -1.372116 -0.092642 11 1 0 0.213927 -0.373292 -1.458620 12 6 0 1.864871 0.384401 -0.329424 13 1 0 1.869287 1.386233 -0.724382 14 6 0 2.960337 -0.109012 0.208186 15 1 0 3.869313 0.459067 0.264731 16 1 0 2.994513 -1.104131 0.612466 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364503 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628339666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 7alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000404 0.000404 0.000004 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000126641 -0.000097517 0.000013473 2 1 -0.000013216 -0.000003658 0.000004059 3 1 -0.000005751 0.000016349 0.000015820 4 6 -0.000004647 0.000187953 -0.000077426 5 1 0.000026237 -0.000020559 0.000030410 6 6 -0.000242079 -0.000052768 -0.000022466 7 1 0.000033267 0.000018751 -0.000018319 8 1 0.000066938 -0.000061782 0.000002751 9 6 0.000242079 0.000052768 0.000022466 10 1 -0.000033267 -0.000018751 0.000018319 11 1 -0.000066938 0.000061782 -0.000002751 12 6 0.000004647 -0.000187953 0.000077426 13 1 -0.000026237 0.000020559 -0.000030410 14 6 -0.000126641 0.000097517 -0.000013473 15 1 0.000005751 -0.000016349 -0.000015820 16 1 0.000013216 0.000003658 -0.000004059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242079 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151906 RMS 0.000044177 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18220091D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325355 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 9.89D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A8 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A12 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D2 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D3 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D4 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D5 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D6 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D7 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D8 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D9 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D10 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D11 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D12 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D16 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D17 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D20 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D21 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D22 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D23 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D24 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D25 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D26 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D27 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D28 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D29 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008063 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958583 0.108350 -0.209352 2 1 0 -2.991896 1.102504 -0.616062 3 1 0 -3.867804 -0.459369 -0.265548 4 6 0 -1.864233 -0.384028 0.331169 5 1 0 -1.869556 -1.384920 0.728599 6 6 0 -0.547467 0.346454 0.427795 7 1 0 -0.668013 1.372470 0.096909 8 1 0 -0.211078 0.369516 1.459661 9 6 0 0.547467 -0.346454 -0.427795 10 1 0 0.668013 -1.372470 -0.096909 11 1 0 0.211078 -0.369516 -1.459661 12 6 0 1.864233 0.384028 -0.331169 13 1 0 1.869556 1.384920 -0.728599 14 6 0 2.958583 -0.108350 0.209352 15 1 0 3.867804 0.459369 0.265548 16 1 0 2.991896 -1.102504 0.616062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225306 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251030 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 H 5.020973 4.870948 6.044263 4.265380 4.876104 14 C 5.935919 6.128269 6.851884 4.832225 5.020973 15 H 6.851884 6.945959 7.808059 5.794125 6.044263 16 H 6.128269 6.495071 6.945959 4.917252 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 4.419694 4.629885 4.251030 3.486361 3.704818 16 H 3.829101 4.448589 3.624575 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225306 1.316131 2.072580 0.000000 15 H 4.127353 2.091899 2.416189 1.073380 0.000000 16 H 3.546667 2.092521 3.042209 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958583 0.108350 -0.209352 2 1 0 -2.991896 1.102504 -0.616062 3 1 0 -3.867804 -0.459369 -0.265548 4 6 0 -1.864233 -0.384028 0.331169 5 1 0 -1.869556 -1.384920 0.728599 6 6 0 -0.547467 0.346454 0.427795 7 1 0 -0.668013 1.372470 0.096909 8 1 0 -0.211078 0.369516 1.459661 9 6 0 0.547467 -0.346454 -0.427795 10 1 0 0.668013 -1.372470 -0.096909 11 1 0 0.211078 -0.369516 -1.459661 12 6 0 1.864233 0.384028 -0.331169 13 1 0 1.869556 1.384920 -0.728599 14 6 0 2.958583 -0.108350 0.209352 15 1 0 3.867804 0.459369 0.265548 16 1 0 2.991896 -1.102504 0.616062 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977081792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 7alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000019 -0.000031 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000026796 -0.000001493 0.000002636 2 1 -0.000002847 0.000005726 -0.000001389 3 1 0.000003372 0.000000103 -0.000006761 4 6 0.000027605 0.000000828 -0.000002999 5 1 -0.000002592 -0.000005028 0.000008606 6 6 -0.000067245 0.000013895 0.000041879 7 1 0.000019295 -0.000004380 -0.000001976 8 1 0.000002599 0.000002497 -0.000000998 9 6 0.000067245 -0.000013895 -0.000041879 10 1 -0.000019295 0.000004380 0.000001976 11 1 -0.000002599 -0.000002497 0.000000998 12 6 -0.000027605 -0.000000828 0.000002999 13 1 0.000002592 0.000005028 -0.000008606 14 6 0.000026796 0.000001493 -0.000002636 15 1 -0.000003372 -0.000000103 0.000006761 16 1 0.000002847 -0.000005726 0.000001389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067245 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52203642D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017135 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A8 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D2 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D3 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D4 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D5 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D6 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D7 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D8 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D9 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D10 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D11 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D12 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D16 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D17 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D20 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D21 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D22 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D23 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D24 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D25 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D26 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D27 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D28 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D29 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9612 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7722 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2257 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2691 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8156 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.9374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8228 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8228 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2257 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958583 0.108350 -0.209352 2 1 0 -2.991896 1.102504 -0.616062 3 1 0 -3.867804 -0.459369 -0.265548 4 6 0 -1.864233 -0.384028 0.331169 5 1 0 -1.869556 -1.384920 0.728599 6 6 0 -0.547467 0.346454 0.427795 7 1 0 -0.668013 1.372470 0.096909 8 1 0 -0.211078 0.369516 1.459661 9 6 0 0.547467 -0.346454 -0.427795 10 1 0 0.668013 -1.372470 -0.096909 11 1 0 0.211078 -0.369516 -1.459661 12 6 0 1.864233 0.384028 -0.331169 13 1 0 1.869556 1.384920 -0.728599 14 6 0 2.958583 -0.108350 0.209352 15 1 0 3.867804 0.459369 0.265548 16 1 0 2.991896 -1.102504 0.616062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225306 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251030 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 H 5.020973 4.870948 6.044263 4.265380 4.876104 14 C 5.935919 6.128269 6.851884 4.832225 5.020973 15 H 6.851884 6.945959 7.808059 5.794125 6.044263 16 H 6.128269 6.495071 6.945959 4.917252 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 4.419694 4.629885 4.251030 3.486361 3.704818 16 H 3.829101 4.448589 3.624575 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225306 1.316131 2.072580 0.000000 15 H 4.127353 2.091899 2.416189 1.073380 0.000000 16 H 3.546667 2.092521 3.042209 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958583 0.108350 -0.209352 2 1 0 -2.991896 1.102504 -0.616062 3 1 0 -3.867804 -0.459369 -0.265548 4 6 0 -1.864233 -0.384028 0.331169 5 1 0 -1.869556 -1.384920 0.728599 6 6 0 -0.547467 0.346454 0.427795 7 1 0 -0.668013 1.372470 0.096909 8 1 0 -0.211078 0.369516 1.459661 9 6 0 0.547467 -0.346454 -0.427795 10 1 0 0.668013 -1.372470 -0.096909 11 1 0 0.211078 -0.369516 -1.459661 12 6 0 1.864233 0.384028 -0.331169 13 1 0 1.869556 1.384920 -0.728599 14 6 0 2.958583 -0.108350 0.209352 15 1 0 3.867804 0.459369 0.265548 16 1 0 2.991896 -1.102504 0.616062 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469531 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268853 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.001785 0.002263 0.000055 -0.049643 0.002211 0.391661 8 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082180 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001785 0.000950 0.000763 0.000182 0.000918 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049643 -0.045509 -0.082180 -0.000107 0.000959 0.004460 5 H 0.002211 -0.000553 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391661 0.382656 0.234554 -0.043498 -0.049134 -0.082180 7 H 0.499274 -0.022574 -0.043498 0.002813 -0.001045 -0.000107 8 H -0.022574 0.500985 -0.049134 -0.001045 0.003368 0.000959 9 C -0.043498 -0.049134 5.462989 0.391661 0.382656 0.273842 10 H 0.002813 -0.001045 0.391661 0.499274 -0.022574 -0.049643 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049643 -0.045509 5.268853 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 16 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 -0.000070 0.000056 7 H 0.001403 0.000182 0.000000 0.000003 8 H 0.000209 0.000918 -0.000010 0.000062 9 C -0.040147 -0.080102 0.002628 -0.001951 10 H 0.002211 0.001785 0.000055 0.002263 11 H -0.000553 0.000950 -0.000059 0.000058 12 C 0.398238 0.544571 -0.051141 -0.054808 13 H 0.459301 -0.040980 -0.002115 0.002310 14 C -0.040980 5.195556 0.396010 0.399805 15 H -0.002115 0.396010 0.466151 -0.021668 16 H 0.002310 0.399805 -0.021668 0.469531 Mulliken charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9062 YY= -37.1615 ZZ= -41.1192 XY= 0.5407 XZ= 1.5481 YZ= -2.1907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1561 YY= 1.9008 ZZ= -2.0569 XY= 0.5407 XZ= 1.5481 YZ= -2.1907 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.4920 YYYY= -95.4153 ZZZZ= -89.3012 XXXY= 10.7761 XXXZ= 33.6458 YYYX= -7.1501 YYYZ= -1.9352 ZZZX= 2.8271 ZZZY= 2.8462 XXYY= -186.6586 XXZZ= -214.0599 YYZZ= -31.7411 XXYZ= -10.7164 YYXZ= 1.0541 ZZXY= -2.7844 N-N= 2.130977081792D+02 E-N=-9.643706282403D+02 KE= 2.312831655536D+02 Symmetry AG KE= 1.171603307508D+02 Symmetry AU KE= 1.141228348028D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RHF|3-21G|C6H10|AAC211|21-Oct-2013 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.95 85833582,0.1083501502,-0.2093524218|H,-2.9918958018,1.1025037089,-0.61 60623767|H,-3.8678043325,-0.4593688316,-0.2655476171|C,-1.8642333722,- 0.3840276971,0.3311687766|H,-1.8695557008,-1.3849197773,0.7285992264|C ,-0.5474671022,0.3464543587,0.4277946532|H,-0.6680130192,1.372470115,0 .0969094212|H,-0.2110776779,0.3695163829,1.4596612803|C,0.5474671022,- 0.3464543587,-0.4277946532|H,0.6680130192,-1.372470115,-0.0969094212|H ,0.2110776779,-0.3695163829,-1.4596612803|C,1.8642333722,0.3840276971, -0.3311687766|H,1.8695557008,1.3849197773,-0.7285992264|C,2.9585833582 ,-0.1083501502,0.2093524218|H,3.8678043325,0.4593688316,0.2655476171|H ,2.9918958018,-1.1025037089,0.6160623767||Version=EM64W-G09RevD.01|Sta te=1-AG|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Dipole=0.,0.,0 .|Quadrupole=0.1160381,1.4131846,-1.5292227,0.4020175,1.1509636,-1.628 7662|PG=CI [X(C6H10)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:56:48 2013.