Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3476. 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 25-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_15hexadiene_OPT_321G.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 -2.93579 1.40722 0.17158 C -1.65857 1.19747 0.57317 H -3.3931 0.73935 -0.52822 H -3.48692 2.24069 0.55431 H -1.20126 1.86533 1.27297 C -0.86536 -0.00211 0.02233 C 0.63341 0.34933 -0.01993 H -1.20592 -0.23146 -0.96576 H -1.01502 -0.85042 0.65705 H 0.78307 1.19764 -0.65466 H 0.97397 0.57868 0.96815 C 1.42662 -0.85025 -0.57078 C 2.70384 -1.06 -0.16919 H 0.96931 -1.51811 -1.27058 H 3.25496 -1.89347 -0.55192 H 3.16115 -0.39213 0.53061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 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(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 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(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) -180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935792 1.407218 0.171582 2 6 0 -1.658570 1.197468 0.573171 3 1 0 -3.393100 0.739351 -0.528220 4 1 0 -3.486919 2.240691 0.554312 5 1 0 -1.201263 1.865334 1.272975 6 6 0 -0.865360 -0.002111 0.022328 7 6 0 0.633407 0.349331 -0.019935 8 1 0 -1.205922 -0.231460 -0.965759 9 1 0 -1.015023 -0.850420 0.657051 10 1 0 0.783070 1.197640 -0.654658 11 1 0 0.973969 0.578680 0.968152 12 6 0 1.426616 -0.850248 -0.570778 13 6 0 2.703839 -1.059998 -0.169189 14 1 0 0.969309 -1.518114 -1.270582 15 1 0 3.254965 -1.893472 -0.551917 16 1 0 3.161147 -0.392131 0.530614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 C 3.727598 2.514809 4.077159 4.569911 2.708485 8 H 2.640315 2.148263 2.432625 3.691219 3.067328 9 H 3.003658 2.148263 3.096367 3.959266 2.790944 10 H 3.815302 2.732978 4.203143 4.558768 2.845902 11 H 4.075197 2.732978 4.619117 4.778395 2.545589 12 C 4.967682 3.875582 5.075264 5.912915 4.204707 13 C 6.165121 4.967682 6.367042 7.052906 5.087949 14 H 5.087949 4.204707 4.967682 6.108750 4.756972 15 H 7.052906 5.912914 7.150461 7.985490 6.108749 16 H 6.367042 5.075264 6.734949 7.150461 4.967682 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.727598 2.509019 4.075197 3.815302 3.003658 14 H 2.708485 2.272510 2.545589 2.845902 2.790944 15 H 4.569911 3.490808 4.778395 4.558767 3.959267 16 H 4.077159 2.691159 4.619117 4.203143 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432625 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.077006 -0.156562 0.098497 2 6 0 1.882488 0.439272 -0.135328 3 1 0 3.131918 -1.219232 0.210816 4 1 0 3.965229 0.435667 0.170790 5 1 0 1.827576 1.501943 -0.247649 6 6 0 0.604112 -0.413094 -0.239378 7 6 0 -0.604112 0.413094 0.239379 8 1 0 0.705598 -1.284486 0.373220 9 1 0 0.453884 -0.707971 -1.256914 10 1 0 -0.453884 0.707971 1.256914 11 1 0 -0.705598 1.284486 -0.373219 12 6 0 -1.882488 -0.439272 0.135328 13 6 0 -3.077006 0.156562 -0.098496 14 1 0 -1.827576 -1.501943 0.247649 15 1 0 -3.965228 -0.435667 -0.170792 16 1 0 -3.131918 1.219232 -0.210816 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753050 1.3077883 1.2564106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458802171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4722014. 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) = -231.680294538 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -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 0.540405 0.400332 0.393662 -0.038773 -0.085311 2 C 0.540405 5.278820 -0.054113 -0.051049 0.398196 0.277539 3 H 0.400332 -0.054113 0.463262 -0.018968 0.001977 -0.001583 4 H 0.393662 -0.051049 -0.018968 0.465117 -0.001300 0.002666 5 H -0.038773 0.398196 0.001977 -0.001300 0.446657 -0.032422 6 C -0.085311 0.277539 -0.001583 0.002666 -0.032422 5.451121 7 C 0.002974 -0.079870 0.000020 -0.000074 -0.002282 0.235494 8 H -0.000133 -0.045351 0.001584 0.000062 0.001724 0.392744 9 H -0.001327 -0.045504 0.000271 -0.000059 0.001060 0.382889 10 H 0.000133 0.000297 0.000007 -0.000003 0.000477 -0.046820 11 H 0.000064 -0.001007 0.000001 0.000001 0.001669 -0.044334 12 C -0.000074 0.004563 0.000000 0.000000 0.000020 -0.079870 13 C 0.000000 -0.000074 0.000000 0.000000 0.000000 0.002974 14 H 0.000000 0.000020 0.000000 0.000000 0.000001 -0.002282 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 0.002974 -0.000133 -0.001327 0.000133 0.000064 -0.000074 2 C -0.079870 -0.045351 -0.045504 0.000297 -0.001007 0.004563 3 H 0.000020 0.001584 0.000271 0.000007 0.000001 0.000000 4 H -0.000074 0.000062 -0.000059 -0.000003 0.000001 0.000000 5 H -0.002282 0.001724 0.001060 0.000477 0.001669 0.000020 6 C 0.235494 0.392744 0.382889 -0.046820 -0.044334 -0.079870 7 C 5.451121 -0.044334 -0.046820 0.382889 0.392744 0.277539 8 H -0.044334 0.490198 -0.022753 -0.001510 0.003005 -0.001007 9 H -0.046820 -0.022753 0.492632 0.003303 -0.001510 0.000297 10 H 0.382889 -0.001510 0.003303 0.492632 -0.022753 -0.045504 11 H 0.392744 0.003005 -0.001510 -0.022753 0.490198 -0.045351 12 C 0.277539 -0.001007 0.000297 -0.045504 -0.045351 5.278820 13 C -0.085311 0.000064 0.000133 -0.001327 -0.000133 0.540405 14 H -0.032422 0.001669 0.000477 0.001060 0.001724 0.398196 15 H 0.002666 0.000001 -0.000003 -0.000059 0.000062 -0.051049 16 H -0.001583 0.000001 0.000007 0.000271 0.001584 -0.054113 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000074 0.000020 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.002974 -0.002282 -0.000074 0.000020 7 C -0.085311 -0.032422 0.002666 -0.001583 8 H 0.000064 0.001669 0.000001 0.000001 9 H 0.000133 0.000477 -0.000003 0.000007 10 H -0.001327 0.001060 -0.000059 0.000271 11 H -0.000133 0.001724 0.000062 0.001584 12 C 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken charges: 1 1 C -0.425466 2 C -0.222873 3 H 0.207209 4 H 0.209944 5 H 0.222995 6 C -0.452752 7 C -0.452752 8 H 0.224036 9 H 0.236906 10 H 0.236906 11 H 0.224036 12 C -0.222873 13 C -0.425466 14 H 0.222995 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 2 C 0.000122 6 C 0.008190 7 C 0.008190 12 C 0.000122 13 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= -0.7655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7655 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= -1086.3570 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9089 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= -1.4116 N-N= 2.109458802171D+02 E-N=-9.599511008834D+02 KE= 2.311246842577D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.050498788 -0.001048985 0.020389729 2 6 -0.052367119 -0.011476543 -0.029528573 3 1 -0.004751862 0.001557748 -0.001605717 4 1 -0.005516340 -0.000013930 -0.001907582 5 1 0.004191057 -0.000942859 0.002536281 6 6 0.004541462 0.033124102 0.016503541 7 6 -0.004541438 -0.033124079 -0.016503583 8 1 -0.004908036 -0.003133215 -0.007476226 9 1 -0.000829279 -0.009452560 0.005597266 10 1 0.000829270 0.009452568 -0.005597262 11 1 0.004908036 0.003133213 0.007476228 12 6 0.052367128 0.011476561 0.029528550 13 6 -0.050498845 0.001048880 -0.020389602 14 1 -0.004191066 0.000942843 -0.002536258 15 1 0.005516372 0.000013991 0.001907505 16 1 0.004751870 -0.001557734 0.001605704 ------------------------------------------------------------------- Cartesian Forces: Max 0.052367128 RMS 0.018709221 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 0.009138564 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=-1.52786282D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012029 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R2 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R3 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 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 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R9 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R10 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 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 0.00280 0.00000 0.01596 0.01596 2.11035 A2 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A3 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 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 0.01157 0.00000 0.05541 0.05523 1.96586 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A10 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A14 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 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 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A18 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 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 -0.01354 -0.01357 -0.01357 D3 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D4 3.14159 -0.00041 0.00000 -0.01074 -0.01077 3.13082 D5 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D6 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D7 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D8 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D9 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D10 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D11 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D12 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D19 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D20 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D21 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D22 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D23 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D24 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D25 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D26 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D27 0.00000 0.00053 0.00000 0.01354 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 0.099754 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940105 1.419199 0.173433 2 6 0 -1.705566 1.176406 0.553443 3 1 0 -3.428396 0.792139 -0.547287 4 1 0 -3.492597 2.249470 0.569145 5 1 0 -1.238086 1.824609 1.270780 6 6 0 -0.873148 0.007136 0.039715 7 6 0 0.641194 0.340084 -0.037322 8 1 0 -1.232049 -0.259644 -0.946070 9 1 0 -1.009840 -0.844990 0.697177 10 1 0 0.777887 1.192210 -0.694783 11 1 0 1.000096 0.606864 0.948463 12 6 0 1.473612 -0.829186 -0.551050 13 6 0 2.708151 -1.071979 -0.171040 14 1 0 1.006132 -1.477389 -1.268386 15 1 0 3.260643 -1.902250 -0.566751 16 1 0 3.196443 -0.444919 0.549680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 H 1.072879 2.080243 0.000000 4 H 1.072933 2.084512 1.836941 0.000000 5 H 2.065283 1.073907 3.028006 2.399087 0.000000 6 C 2.506813 1.524476 2.736804 3.488534 2.225288 7 C 3.746279 2.560414 4.126256 4.593668 2.728853 8 H 2.643720 2.129553 2.467634 3.701568 3.042790 9 H 3.021056 2.142600 3.174632 3.969402 2.740050 10 H 3.824759 2.779542 4.227840 4.577373 2.885743 11 H 4.097040 2.793031 4.677941 4.798575 2.568316 12 C 5.006097 3.917841 5.163177 5.949470 4.208919 13 C 6.182833 5.006097 6.424462 7.073130 5.103122 14 H 5.103121 4.208919 5.033466 6.124097 4.731497 15 H 7.073130 5.949470 7.211335 8.008326 6.124097 16 H 6.424462 5.163177 6.828041 7.211335 5.033467 6 7 8 9 10 6 C 0.000000 7 C 1.552424 0.000000 8 H 1.082476 2.166688 0.000000 9 H 1.084924 2.160972 1.758484 0.000000 10 H 2.160972 1.084924 2.492161 3.046917 0.000000 11 H 2.166688 1.082476 3.053288 2.492161 1.758484 12 C 2.560414 1.524476 2.793031 2.779542 2.142600 13 C 3.746279 2.506813 4.097040 3.824759 3.021056 14 H 2.728853 2.225288 2.568316 2.885743 2.740050 15 H 4.593668 3.488534 4.798575 4.577373 3.969402 16 H 4.126256 2.736804 4.677941 4.227840 3.174632 11 12 13 14 15 11 H 0.000000 12 C 2.129553 0.000000 13 C 2.643720 1.314322 0.000000 14 H 3.042790 1.073907 2.065283 0.000000 15 H 3.701568 2.084512 1.072933 2.399087 0.000000 16 H 2.467634 2.080243 1.072879 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086559 -0.139233 0.103073 2 6 0 1.912591 0.400635 -0.137312 3 1 0 3.187526 -1.197661 0.246618 4 1 0 3.974190 0.460309 0.165084 5 1 0 1.838847 1.463815 -0.269546 6 6 0 0.618239 -0.396741 -0.250762 7 6 0 -0.618239 0.396741 0.250762 8 1 0 0.723619 -1.302451 0.332624 9 1 0 0.458293 -0.672841 -1.287703 10 1 0 -0.458293 0.672841 1.287703 11 1 0 -0.723619 1.302451 -0.332624 12 6 0 -1.912591 -0.400635 0.137312 13 6 0 -3.086559 0.139233 -0.103073 14 1 0 -1.838846 -1.463815 0.269546 15 1 0 -3.974190 -0.460310 -0.165084 16 1 0 -3.187526 1.197661 -0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162838 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487312465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_15hexadiene_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 0.000244 -0.000335 Ang= -0.16 deg. 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 canonical form, NReq=4721981. 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) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001432174 0.000925613 -0.000068053 2 6 0.004519603 -0.004067757 -0.002311122 3 1 -0.003010822 0.001040394 -0.000843610 4 1 -0.001816528 -0.000736746 -0.000957099 5 1 0.001844418 -0.000521738 0.002264748 6 6 0.001624494 0.006334000 0.002842405 7 6 -0.001624504 -0.006334010 -0.002842393 8 1 -0.000106301 -0.003150653 -0.000766130 9 1 0.000275571 -0.001145225 -0.000005987 10 1 -0.000275564 0.001145217 0.000005984 11 1 0.000106301 0.003150656 0.000766133 12 6 -0.004519597 0.004067775 0.002311102 13 6 -0.001432158 -0.000925584 0.000068020 14 1 -0.001844424 0.000521729 -0.002264736 15 1 0.001816521 0.000736736 0.000957110 16 1 0.003010814 -0.001040407 0.000843628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006334010 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004843769 RMS 0.001850572 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=-2.53125094D-03 EMin= 2.34634085D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693780 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R2 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R3 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 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 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R9 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R10 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 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 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A2 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A3 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 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 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A10 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A13 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A14 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 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 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A18 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 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 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D6 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D7 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D8 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D9 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D10 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D11 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D12 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D19 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D20 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D21 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D22 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D23 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D24 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D25 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 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 0.202963 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904416 1.431069 0.147785 2 6 0 -1.698313 1.138078 0.582094 3 1 0 -3.381299 0.864818 -0.631757 4 1 0 -3.467795 2.249135 0.554117 5 1 0 -1.252746 1.734213 1.360774 6 6 0 -0.859291 -0.019781 0.084477 7 6 0 0.627338 0.367002 -0.082083 8 1 0 -1.248752 -0.367047 -0.867604 9 1 0 -0.928081 -0.845216 0.788995 10 1 0 0.696127 1.192436 -0.786601 11 1 0 1.016799 0.714268 0.869997 12 6 0 1.466360 -0.790857 -0.579701 13 6 0 2.672463 -1.083849 -0.145392 14 1 0 1.020793 -1.386993 -1.358380 15 1 0 3.235841 -1.901915 -0.551724 16 1 0 3.149346 -0.517598 0.634150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 H 1.075055 2.092976 0.000000 4 H 1.073188 2.089569 1.824860 0.000000 5 H 2.071534 1.077149 3.042493 2.412941 0.000000 6 C 2.508289 1.514008 2.766953 3.488960 2.204595 7 C 3.695723 2.538571 4.076657 4.551625 2.736022 8 H 2.646783 2.137552 2.474040 3.713469 3.062838 9 H 3.081968 2.137644 3.310745 4.010029 2.661915 10 H 3.727457 2.758555 4.093497 4.500265 2.950059 11 H 4.051089 2.763030 4.649860 4.750493 2.536136 12 C 4.956801 3.884033 5.122867 5.905335 4.187476 13 C 6.124733 4.956801 6.378236 7.021458 5.061351 14 H 5.061351 4.187476 4.997704 6.084940 4.722785 15 H 7.021458 5.905335 7.172710 7.961963 6.084940 16 H 6.378236 5.122867 6.794330 7.172710 4.997704 6 7 8 9 10 6 C 0.000000 7 C 1.545124 0.000000 8 H 1.085693 2.162310 0.000000 9 H 1.087391 2.155824 1.753794 0.000000 10 H 2.155824 1.087391 2.494214 3.045091 0.000000 11 H 2.162310 1.085693 3.053067 2.494214 1.753794 12 C 2.538571 1.514008 2.763030 2.758555 2.137644 13 C 3.695723 2.508289 4.051089 3.727457 3.081968 14 H 2.736022 2.204595 2.536135 2.950059 2.661916 15 H 4.551625 3.488960 4.750493 4.500265 4.010029 16 H 4.076657 2.766953 4.649859 4.093497 3.310745 11 12 13 14 15 11 H 0.000000 12 C 2.137552 0.000000 13 C 2.646783 1.314973 0.000000 14 H 3.062838 1.077149 2.071534 0.000000 15 H 3.713469 2.089569 1.073188 2.412941 0.000000 16 H 2.474040 2.092976 1.075055 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056347 -0.145196 0.125498 2 6 0 1.893882 0.397624 -0.162899 3 1 0 3.163817 -1.200779 0.298532 4 1 0 3.951279 0.442459 0.199599 5 1 0 1.827063 1.460702 -0.323060 6 6 0 0.598169 -0.369612 -0.320051 7 6 0 -0.598169 0.369612 0.320051 8 1 0 0.699684 -1.349983 0.135250 9 1 0 0.391499 -0.517551 -1.377322 10 1 0 -0.391499 0.517551 1.377322 11 1 0 -0.699684 1.349983 -0.135250 12 6 0 -1.893882 -0.397624 0.162899 13 6 0 -3.056347 0.145196 -0.125499 14 1 0 -1.827063 -1.460702 0.323060 15 1 0 -3.951279 -0.442459 -0.199600 16 1 0 -3.163817 1.200779 -0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869105 1.3081806 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260054312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_15hexadiene_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 -0.000945 0.000843 Ang= -2.92 deg. 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 canonical form, NReq=4722153. 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) = -231.690495143 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000912051 0.000947573 -0.001252205 2 6 0.001817409 -0.001907615 0.000739402 3 1 0.000086803 0.000074194 0.000311916 4 1 -0.000002170 0.000320755 -0.000275974 5 1 -0.000527981 -0.000639603 0.000620722 6 6 -0.001313286 0.000427729 -0.000254962 7 6 0.001313290 -0.000427722 0.000254952 8 1 -0.000363337 -0.000676411 0.000870927 9 1 0.000477326 0.000532724 -0.000005954 10 1 -0.000477329 -0.000532719 0.000005955 11 1 0.000363337 0.000676410 -0.000870928 12 6 -0.001817420 0.001907599 -0.000739381 13 6 0.000912038 -0.000947595 0.001252229 14 1 0.000527989 0.000639613 -0.000620734 15 1 0.000002177 -0.000320747 0.000275964 16 1 -0.000086796 -0.000074183 -0.000311930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907615 RMS 0.000816022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459754 RMS 0.000504084 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=-1.38466224D-03 EMin= 1.23155181D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845470 RMS(Int)= 0.03608741 Iteration 2 RMS(Cart)= 0.04752526 RMS(Int)= 0.00079846 Iteration 3 RMS(Cart)= 0.00110399 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R2 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R3 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 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 2.91986 0.00102 -0.01196 0.01193 -0.00003 2.91984 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R9 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R10 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 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 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A2 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A3 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 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 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A10 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A13 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A14 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 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 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A18 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 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 0.02983 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 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D6 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D7 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D8 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D9 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D10 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D11 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D12 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D19 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D20 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D21 0.73204 0.00051 0.14140 0.12536 0.26676 0.99880 D22 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D23 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D24 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D25 2.85337 0.00066 0.14837 0.12747 0.27583 3.12920 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 0.307609 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834012 1.447140 0.112567 2 6 0 -1.697768 1.066479 0.657517 3 1 0 -3.242455 0.969619 -0.760199 4 1 0 -3.410690 2.262121 0.507613 5 1 0 -1.320320 1.586612 1.523553 6 6 0 -0.831760 -0.064024 0.168609 7 6 0 0.599806 0.411244 -0.166215 8 1 0 -1.276011 -0.524054 -0.709800 9 1 0 -0.773409 -0.832950 0.936030 10 1 0 0.541456 1.180170 -0.933636 11 1 0 1.044057 0.871274 0.712194 12 6 0 1.465815 -0.719259 -0.655124 13 6 0 2.602058 -1.099920 -0.110174 14 1 0 1.088366 -1.239392 -1.521160 15 1 0 3.178737 -1.914900 -0.505220 16 1 0 3.010501 -0.622399 0.762592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 H 1.075441 2.098894 0.000000 4 H 1.073691 2.094309 1.818299 0.000000 5 H 2.074029 1.078436 3.048083 2.420350 0.000000 6 C 2.509137 1.505669 2.782544 3.489520 2.190699 7 C 3.597486 2.527196 3.927794 4.468095 2.814905 8 H 2.643721 2.139447 2.469919 3.715067 3.073230 9 H 3.181663 2.130690 3.496088 4.088796 2.549230 10 H 3.543952 2.749331 3.793730 4.343647 3.109531 11 H 3.966181 2.749309 4.533409 4.671304 2.600056 12 C 4.875566 3.862660 5.003114 5.832742 4.222111 13 C 6.007327 4.875566 6.234088 6.916510 5.027083 14 H 5.027083 4.222111 4.920854 6.051282 4.801911 15 H 6.916511 5.832742 7.043946 7.867266 6.051282 16 H 6.234088 5.003114 6.629696 7.043945 4.920854 6 7 8 9 10 6 C 0.000000 7 C 1.545111 0.000000 8 H 1.086549 2.165400 0.000000 9 H 1.087928 2.156080 1.748365 0.000000 10 H 2.156080 1.087928 2.501533 3.045845 0.000000 11 H 2.165400 1.086550 3.058059 2.501533 1.748365 12 C 2.527196 1.505669 2.749309 2.749331 2.130690 13 C 3.597486 2.509137 3.966181 3.543952 3.181663 14 H 2.814906 2.190699 2.600056 3.109531 2.549230 15 H 4.468095 3.489520 4.671304 4.343648 4.088796 16 H 3.927795 2.782544 4.533409 3.793730 3.496088 11 12 13 14 15 11 H 0.000000 12 C 2.139447 0.000000 13 C 2.643721 1.316405 0.000000 14 H 3.073230 1.078436 2.074029 0.000000 15 H 3.715067 2.094309 1.073691 2.420350 0.000000 16 H 2.469919 2.098894 1.075441 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994273 -0.182665 0.151509 2 6 0 1.875335 0.420370 -0.190904 3 1 0 3.057961 -1.248530 0.279760 4 1 0 3.903241 0.360600 0.328862 5 1 0 1.856757 1.493881 -0.292165 6 6 0 0.561943 -0.265321 -0.458985 7 6 0 -0.561943 0.265321 0.458985 8 1 0 0.664555 -1.338505 -0.323576 9 1 0 0.272919 -0.100971 -1.494862 10 1 0 -0.272919 0.100971 1.494862 11 1 0 -0.664555 1.338505 0.323576 12 6 0 -1.875335 -0.420370 0.190904 13 6 0 -2.994273 0.182665 -0.151509 14 1 0 -1.856757 -1.493881 0.292165 15 1 0 -3.903241 -0.360600 -0.328861 16 1 0 -3.057961 1.248530 -0.279760 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481270 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512936776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_15hexadiene_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085716 -0.001581 0.002817 Ang= -9.84 deg. 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 canonical form, NReq=4722294. 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) = -231.692174740 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000384087 0.000891925 -0.001519109 2 6 -0.000549271 0.002148175 0.001217498 3 1 0.001006964 -0.001148606 0.000816647 4 1 0.000850553 0.000115642 0.000711269 5 1 -0.001329863 -0.000447153 -0.000207578 6 6 -0.002640743 -0.004676308 -0.000778261 7 6 0.002640729 0.004676297 0.000778279 8 1 -0.000003985 0.001081835 0.000533286 9 1 0.000989088 0.001010932 -0.000344779 10 1 -0.000989085 -0.001010935 0.000344776 11 1 0.000003984 -0.001081836 -0.000533284 12 6 0.000549297 -0.002148144 -0.001217531 13 6 0.000384110 -0.000891894 0.001519081 14 1 0.001329850 0.000447138 0.000207593 15 1 -0.000850566 -0.000115658 -0.000711254 16 1 -0.001006976 0.001148592 -0.000816633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676308 RMS 0.001427771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317661 RMS 0.000813549 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=-1.11534286D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699720 RMS(Int)= 0.00211509 Iteration 2 RMS(Cart)= 0.00283419 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R2 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R3 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 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 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R9 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R10 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 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 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A2 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A3 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 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 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A10 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A13 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A14 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 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 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A18 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 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 -0.00216 3.13776 D5 2.13632 -0.00012 -0.08771 -0.05606 -0.14375 1.99257 D6 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D7 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D8 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D9 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.00999 D10 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D11 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D12 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D19 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D20 -2.13632 0.00012 0.08771 0.05606 0.14375 -1.99257 D21 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D22 2.04362 0.00062 0.08881 0.06134 0.15015 2.19377 D23 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D24 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D25 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -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 0.172773 0.001800 NO RMS Displacement 0.077212 0.001200 NO Predicted change in Energy=-3.346225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787287 1.459640 0.093122 2 6 0 -1.694209 1.041193 0.694092 3 1 0 -3.151027 1.004964 -0.810483 4 1 0 -3.377990 2.265509 0.485699 5 1 0 -1.371919 1.517109 1.605690 6 6 0 -0.815776 -0.083727 0.210160 7 6 0 0.583823 0.430948 -0.207767 8 1 0 -1.282347 -0.587315 -0.630728 9 1 0 -0.688945 -0.818916 1.000215 10 1 0 0.456992 1.166137 -0.997822 11 1 0 1.050394 0.934535 0.633121 12 6 0 1.462256 -0.693972 -0.691699 13 6 0 2.555333 -1.112420 -0.090729 14 1 0 1.139965 -1.169889 -1.603297 15 1 0 3.146036 -1.918289 -0.483305 16 1 0 2.919074 -0.657745 0.812876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315706 0.000000 3 H 1.074960 2.094607 0.000000 4 H 1.073532 2.092247 1.822243 0.000000 5 H 2.072301 1.077673 3.043914 2.416362 0.000000 6 C 2.506498 1.507077 2.771346 3.487087 2.195330 7 C 3.537389 2.524912 3.826469 4.420687 2.879809 8 H 2.641747 2.139350 2.461632 3.711702 3.072164 9 H 3.227642 2.136416 3.559075 4.124242 2.508001 10 H 3.435352 2.739681 3.616473 4.256353 3.200995 11 H 3.910898 2.747351 4.443073 4.626425 2.674487 12 C 4.828312 3.859338 4.917609 5.794202 4.266078 13 C 5.932359 4.828312 6.128940 6.851788 5.021510 14 H 5.021510 4.266078 4.875567 6.047956 4.881302 15 H 6.851788 5.794202 6.950213 7.810637 6.047956 16 H 6.128940 4.917609 6.499694 6.950214 4.875567 6 7 8 9 10 6 C 0.000000 7 C 1.548687 0.000000 8 H 1.085533 2.167567 0.000000 9 H 1.086635 2.154372 1.750926 0.000000 10 H 2.154372 1.086635 2.496928 3.040684 0.000000 11 H 2.167567 1.085533 3.058599 2.496928 1.750926 12 C 2.524912 1.507077 2.747351 2.739681 2.136416 13 C 3.537389 2.506498 3.910898 3.435352 3.227642 14 H 2.879808 2.195330 2.674486 3.200995 2.508001 15 H 4.420686 3.487087 4.626425 4.256352 4.124242 16 H 3.826469 2.771346 4.443072 3.616472 3.559076 11 12 13 14 15 11 H 0.000000 12 C 2.139350 0.000000 13 C 2.641747 1.315706 0.000000 14 H 3.072164 1.077673 2.072301 0.000000 15 H 3.711702 2.092247 1.073532 2.416362 0.000000 16 H 2.461632 2.094607 1.074960 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954307 -0.222505 0.144154 2 6 0 1.868335 0.456010 -0.158110 3 1 0 2.976736 -1.297180 0.133695 4 1 0 3.875692 0.265333 0.400152 5 1 0 1.893088 1.533349 -0.147774 6 6 0 0.541624 -0.153554 -0.531670 7 6 0 -0.541624 0.153554 0.531670 8 1 0 0.642733 -1.228345 -0.645615 9 1 0 0.208071 0.244947 -1.485984 10 1 0 -0.208071 -0.244947 1.485984 11 1 0 -0.642733 1.228346 0.645615 12 6 0 -1.868335 -0.456010 0.158110 13 6 0 -2.954307 0.222505 -0.144154 14 1 0 -1.893088 -1.533349 0.147773 15 1 0 -3.875692 -0.265333 -0.400154 16 1 0 -2.976736 1.297180 -0.133695 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220144 1.3653892 1.3484934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938112745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_15hexadiene_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086928 -0.000968 0.002056 Ang= -9.98 deg. 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 canonical form, NReq=4722238. 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) = -231.692458171 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001426600 -0.000354092 -0.000227056 2 6 -0.000666306 -0.000131206 0.002073327 3 1 0.000691493 -0.000068620 -0.000040932 4 1 0.000632997 0.000428092 -0.000085733 5 1 0.000028260 0.000408116 -0.000750598 6 6 -0.001297544 -0.002010676 -0.000187139 7 6 0.001297579 0.002010705 0.000187099 8 1 0.000101697 0.000644410 0.000092219 9 1 0.000025107 0.000613947 -0.000319862 10 1 -0.000025119 -0.000613935 0.000319868 11 1 -0.000101697 -0.000644410 -0.000092222 12 6 0.000666247 0.000131128 -0.002073258 13 6 0.001426551 0.000354027 0.000227107 14 1 -0.000028230 -0.000408079 0.000750568 15 1 -0.000632970 -0.000428059 0.000085707 16 1 -0.000691466 0.000068652 0.000040905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073327 RMS 0.000802438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032707 RMS 0.000475294 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 0.03234 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=-4.48897390D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86284 0.14357 -0.00641 Iteration 1 RMS(Cart)= 0.00877884 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R2 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R3 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 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 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R9 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R10 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 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 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A2 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A3 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A10 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A13 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A14 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 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 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A18 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A19 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 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 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D6 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D7 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D8 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D9 3.00999 0.00039 0.01798 0.00427 0.02226 3.03225 D10 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D11 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D12 1.01051 0.00018 -0.00095 0.00518 0.00423 1.01475 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D19 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D20 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D21 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D22 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D23 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D24 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D25 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 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 0.02113 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.021235 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786897 1.453815 0.096133 2 6 0 -1.697428 1.033155 0.703138 3 1 0 -3.143553 0.998090 -0.809550 4 1 0 -3.366754 2.273153 0.476323 5 1 0 -1.368390 1.520123 1.605734 6 6 0 -0.815507 -0.088294 0.211037 7 6 0 0.583554 0.435514 -0.208644 8 1 0 -1.282369 -0.585377 -0.632711 9 1 0 -0.682340 -0.826316 0.995963 10 1 0 0.450386 1.173536 -0.993570 11 1 0 1.050415 0.932597 0.635104 12 6 0 1.465474 -0.685935 -0.700744 13 6 0 2.554943 -1.106595 -0.093739 14 1 0 1.136436 -1.172903 -1.603341 15 1 0 3.134800 -1.925933 -0.473930 16 1 0 2.911599 -0.650869 0.811944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316189 0.000000 3 H 1.074779 2.093020 0.000000 4 H 1.073356 2.091815 1.824576 0.000000 5 H 2.072548 1.077072 3.042585 2.415798 0.000000 6 C 2.505530 1.509170 2.764349 3.486497 2.199514 7 C 3.534086 2.528122 3.816923 4.410332 2.877226 8 H 2.636877 2.139255 2.450029 3.707534 3.074275 9 H 3.230767 2.138641 3.556108 4.133136 2.519576 10 H 3.427245 2.740735 3.602921 4.235599 3.191309 11 H 3.909875 2.750524 4.436292 4.618840 2.671690 12 C 4.826614 3.863950 4.908249 5.787237 4.268175 13 C 5.926805 4.826614 6.116776 6.842088 5.018008 14 H 5.018008 4.268176 4.864321 6.039787 4.881056 15 H 6.842088 5.787238 6.933993 7.797789 6.039787 16 H 6.116776 4.908249 6.481757 6.933993 4.864321 6 7 8 9 10 6 C 0.000000 7 C 1.551734 0.000000 8 H 1.084879 2.168805 0.000000 9 H 1.085596 2.155407 1.752331 0.000000 10 H 2.155407 1.085596 2.495282 3.039855 0.000000 11 H 2.168805 1.084879 3.058346 2.495282 1.752331 12 C 2.528122 1.509170 2.750524 2.740735 2.138641 13 C 3.534086 2.505530 3.909875 3.427245 3.230767 14 H 2.877226 2.199514 2.671690 3.191309 2.519576 15 H 4.410332 3.486497 4.618840 4.235599 4.133136 16 H 3.816923 2.764349 4.436292 3.602922 3.556108 11 12 13 14 15 11 H 0.000000 12 C 2.139255 0.000000 13 C 2.636877 1.316189 0.000000 14 H 3.074275 1.077072 2.072548 0.000000 15 H 3.707534 2.091815 1.073356 2.415798 0.000000 16 H 2.450029 2.093020 1.074779 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951443 -0.223958 0.143457 2 6 0 1.869413 0.458581 -0.165906 3 1 0 2.966315 -1.298592 0.133899 4 1 0 3.867097 0.261665 0.422459 5 1 0 1.892253 1.535059 -0.138383 6 6 0 0.540491 -0.154144 -0.534863 7 6 0 -0.540491 0.154144 0.534863 8 1 0 0.643983 -1.228587 -0.643608 9 1 0 0.201469 0.242372 -1.486891 10 1 0 -0.201469 -0.242372 1.486891 11 1 0 -0.643983 1.228586 0.643608 12 6 0 -1.869413 -0.458581 0.165906 13 6 0 -2.951443 0.223958 -0.143457 14 1 0 -1.892253 -1.535059 0.138383 15 1 0 -3.867097 -0.261665 -0.422458 16 1 0 -2.966315 1.298592 -0.133899 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947181 1.3670197 1.3503301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578639009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_15hexadiene_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000040 0.000133 Ang= 0.02 deg. 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 canonical form, NReq=4722348. 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) = -231.692520658 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000172742 0.000190983 -0.000237943 2 6 0.000518202 0.000559343 -0.000589425 3 1 -0.000026209 -0.000133709 0.000187138 4 1 -0.000183446 -0.000177838 0.000180248 5 1 -0.000161028 -0.000263850 0.000069236 6 6 -0.000688236 -0.000712900 0.000497530 7 6 0.000688214 0.000712885 -0.000497506 8 1 -0.000064960 0.000155789 0.000048372 9 1 0.000008546 -0.000049990 -0.000065520 10 1 -0.000008540 0.000049983 0.000065516 11 1 0.000064960 -0.000155789 -0.000048370 12 6 -0.000518166 -0.000559298 0.000589382 13 6 -0.000172725 -0.000190958 0.000237923 14 1 0.000161014 0.000263831 -0.000069219 15 1 0.000183433 0.000177823 -0.000180235 16 1 0.000026198 0.000133696 -0.000187127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712900 RMS 0.000327263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552759 RMS 0.000150744 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=-5.94912465D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75798 0.28971 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253636 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R2 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R3 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 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 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R9 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R10 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 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 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A2 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A3 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 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 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A10 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A13 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A14 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 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 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A18 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A19 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 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 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D6 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D7 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D8 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D9 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D10 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D11 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D12 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D19 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D20 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D21 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D22 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D23 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D24 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D25 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 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 -0.00710 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.028811 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793593 1.454197 0.097578 2 6 0 -1.696516 1.041254 0.696264 3 1 0 -3.157262 0.990881 -0.801286 4 1 0 -3.375692 2.270304 0.481348 5 1 0 -1.363407 1.530780 1.595754 6 6 0 -0.819194 -0.084358 0.205302 7 6 0 0.587240 0.431578 -0.202909 8 1 0 -1.284790 -0.572569 -0.644134 9 1 0 -0.697586 -0.827517 0.987177 10 1 0 0.465633 1.174737 -0.984784 11 1 0 1.052836 0.919789 0.646527 12 6 0 1.464562 -0.694034 -0.693871 13 6 0 2.561639 -1.106977 -0.095185 14 1 0 1.131453 -1.183560 -1.593361 15 1 0 3.143738 -1.923084 -0.478955 16 1 0 2.925309 -0.643660 0.803679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 H 1.074650 2.092600 0.000000 4 H 1.073382 2.091981 1.824770 0.000000 5 H 2.072638 1.076884 3.042237 2.416213 0.000000 6 C 2.505396 1.509219 2.763317 3.486591 2.199590 7 C 3.544866 2.528983 3.833037 4.421985 2.872013 8 H 2.633325 2.137898 2.444427 3.704120 3.073655 9 H 3.223484 2.138877 3.543328 4.126089 2.524926 10 H 3.445599 2.742011 3.632195 4.255065 3.182975 11 H 3.921983 2.752483 4.452656 4.632821 2.666941 12 C 4.834580 3.864727 4.920542 5.796248 4.264926 13 C 5.939299 4.834580 6.132326 6.854948 5.022253 14 H 5.022253 4.264926 4.873259 6.045490 4.874672 15 H 6.854948 5.796248 6.949654 7.810867 6.045490 16 H 6.132326 4.920542 6.499639 6.949654 4.873260 6 7 8 9 10 6 C 0.000000 7 C 1.552702 0.000000 8 H 1.084744 2.169674 0.000000 9 H 1.085543 2.156944 1.752422 0.000000 10 H 2.156944 1.085543 2.496617 3.041502 0.000000 11 H 2.169674 1.084744 3.058991 2.496617 1.752422 12 C 2.528983 1.509219 2.752483 2.742011 2.138877 13 C 3.544866 2.505396 3.921983 3.445599 3.223484 14 H 2.872013 2.199590 2.666941 3.182975 2.524926 15 H 4.421985 3.486591 4.632821 4.255065 4.126089 16 H 3.833037 2.763317 4.452656 3.632195 3.543328 11 12 13 14 15 11 H 0.000000 12 C 2.137898 0.000000 13 C 2.633325 1.316254 0.000000 14 H 3.073655 1.076884 2.072638 0.000000 15 H 3.704120 2.091981 1.073382 2.416213 0.000000 16 H 2.444427 2.092600 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958021 -0.217310 0.147325 2 6 0 1.870761 0.452826 -0.170966 3 1 0 2.977737 -1.291691 0.161055 4 1 0 3.874369 0.278775 0.404924 5 1 0 1.889698 1.529540 -0.173656 6 6 0 0.544782 -0.175225 -0.524623 7 6 0 -0.544782 0.175225 0.524623 8 1 0 0.651189 -1.252883 -0.587872 9 1 0 0.212950 0.181114 -1.494836 10 1 0 -0.212950 -0.181114 1.494836 11 1 0 -0.651189 1.252883 0.587872 12 6 0 -1.870761 -0.452826 0.170966 13 6 0 -2.958021 0.217310 -0.147325 14 1 0 -1.889698 -1.529540 0.173656 15 1 0 -3.874369 -0.278775 -0.404923 16 1 0 -2.977737 1.291691 -0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364492 1.3627371 1.3452941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628351944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_15hexadiene_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 0.000239 -0.000295 Ang= 1.82 deg. 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 canonical form, NReq=4722208. 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=0 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 0.000151048 0.000008568 0.000053306 2 6 -0.000066891 -0.000087667 -0.000170825 3 1 -0.000011113 0.000005831 0.000006863 4 1 -0.000014336 -0.000018157 0.000003956 5 1 0.000026908 -0.000013608 0.000033562 6 6 -0.000193327 0.000151589 0.000039188 7 6 0.000193328 -0.000151589 -0.000039190 8 1 0.000025465 -0.000016878 -0.000029336 9 1 0.000084657 0.000014265 0.000030575 10 1 -0.000084658 -0.000014264 -0.000030575 11 1 -0.000025465 0.000016878 0.000029336 12 6 0.000066889 0.000087665 0.000170828 13 6 -0.000151042 -0.000008562 -0.000053312 14 1 -0.000026908 0.000013608 -0.000033562 15 1 0.000014335 0.000018155 -0.000003954 16 1 0.000011110 -0.000005834 -0.000006861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193328 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 0.000151900 RMS 0.000044176 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=-3.18211078D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06680 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325339 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R2 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R3 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 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 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R9 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R10 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 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 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A2 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A3 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 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 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A10 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A13 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A14 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 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 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A18 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 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 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D6 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D7 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D8 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D9 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D10 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D11 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D12 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D19 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D20 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D21 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D22 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D23 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D24 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D25 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 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 0.007392 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791556 1.454592 0.096824 2 6 0 -1.696377 1.039734 0.697387 3 1 0 -3.153662 0.992976 -0.803539 4 1 0 -3.374077 2.270348 0.480696 5 1 0 -1.364867 1.527573 1.598431 6 6 0 -0.818464 -0.085191 0.206851 7 6 0 0.586510 0.432411 -0.204457 8 1 0 -1.284397 -0.575809 -0.641043 9 1 0 -0.693674 -0.826620 0.989889 10 1 0 0.461721 1.173840 -0.987496 11 1 0 1.052443 0.923029 0.643437 12 6 0 1.464423 -0.692514 -0.694994 13 6 0 2.559602 -1.107372 -0.094431 14 1 0 1.132913 -1.180353 -1.596037 15 1 0 3.142123 -1.923128 -0.478303 16 1 0 2.921708 -0.645756 0.805932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.074646 2.092521 0.000000 4 H 1.073380 2.091899 1.824698 0.000000 5 H 2.072580 1.076924 3.042209 2.416189 0.000000 6 C 2.505221 1.508912 2.763418 3.486361 2.199104 7 C 3.542168 2.528584 3.829101 4.419694 2.873614 8 H 2.634105 2.138014 2.445740 3.704818 3.073424 9 H 3.225306 2.138749 3.546667 4.127353 2.522508 10 H 3.440695 2.741204 3.624575 4.251030 3.185681 11 H 3.918887 2.751825 4.448589 4.629885 2.668497 12 C 4.832225 3.863944 4.917252 5.794125 4.265380 13 C 5.935919 4.832225 6.128269 6.851884 5.020973 14 H 5.020973 4.265380 4.870948 6.044263 4.876104 15 H 6.851884 5.794125 6.945959 7.808059 6.044263 16 H 6.128269 4.917252 6.495071 6.945959 4.870948 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.084769 2.169656 0.000000 9 H 1.085559 2.156500 1.752655 0.000000 10 H 2.156500 1.085559 2.496043 3.040860 0.000000 11 H 2.169656 1.084769 3.058959 2.496043 1.752655 12 C 2.528584 1.508912 2.751825 2.741204 2.138749 13 C 3.542168 2.505221 3.918887 3.440695 3.225306 14 H 2.873614 2.199104 2.668497 3.185681 2.522508 15 H 4.419694 3.486361 4.629885 4.251030 4.127353 16 H 3.829101 2.763418 4.448589 3.624575 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072580 0.000000 15 H 3.704818 2.091899 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 -0.218949 0.146530 2 6 0 1.870200 0.454176 -0.169087 3 1 0 2.974881 -1.293409 0.153823 4 1 0 3.872959 0.274552 0.407748 5 1 0 1.890260 1.530906 -0.165356 6 6 0 0.543872 -0.169748 -0.527397 7 6 0 -0.543872 0.169748 0.527397 8 1 0 0.649511 -1.246742 -0.602559 9 1 0 0.210047 0.197586 -1.492832 10 1 0 -0.210047 -0.197586 1.492832 11 1 0 -0.649511 1.246742 0.602559 12 6 0 -1.870200 -0.454176 0.169087 13 6 0 -2.956243 0.218949 -0.146530 14 1 0 -1.890260 -1.530906 0.165356 15 1 0 -3.872959 -0.274552 -0.407748 16 1 0 -2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053292 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977077590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_15hexadiene_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 -0.000056 0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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=0 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 -0.000023986 0.000010787 0.000005965 2 6 0.000025041 -0.000010451 -0.000005963 3 1 -0.000004633 -0.000002084 -0.000004123 4 1 0.000004107 0.000002343 -0.000005896 5 1 -0.000001730 -0.000000218 0.000010151 6 6 -0.000073044 -0.000005405 0.000033234 7 6 0.000073044 0.000005404 -0.000033234 8 1 0.000019470 -0.000003854 -0.000001197 9 1 0.000001505 -0.000002297 -0.000002538 10 1 -0.000001505 0.000002297 0.000002539 11 1 -0.000019470 0.000003854 0.000001197 12 6 -0.000025040 0.000010452 0.000005962 13 6 0.000023983 -0.000010790 -0.000005962 14 1 0.000001731 0.000000218 -0.000010151 15 1 -0.000004106 -0.000002342 0.000005895 16 1 0.000004635 0.000002086 0.000004122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073044 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059773 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=-1.52201989D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00087 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017140 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R2 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R3 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 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 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 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 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A2 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A3 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 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 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A10 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A13 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A14 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 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 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A18 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 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 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D6 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D7 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D8 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D9 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D10 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D11 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D12 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D19 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D20 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D21 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D22 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D23 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D24 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D25 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 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 0.000400 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037063D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5528 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8227 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8675 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.3488 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9612 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.9726 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.4122 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3445 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.715 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.3445 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.4122 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9612 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9897 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1899 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.1081 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 114.6688 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.7722 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -125.2257 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -64.2899 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.2692 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 55.8156 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -58.9374 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 58.2398 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) -180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.8228 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -62.8228 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.9374 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -114.6688 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 64.2899 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 125.2257 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -55.8156 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 6.7722 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -174.2692 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791556 1.454592 0.096824 2 6 0 -1.696377 1.039734 0.697387 3 1 0 -3.153662 0.992976 -0.803539 4 1 0 -3.374077 2.270348 0.480696 5 1 0 -1.364867 1.527573 1.598431 6 6 0 -0.818464 -0.085191 0.206851 7 6 0 0.586510 0.432411 -0.204457 8 1 0 -1.284397 -0.575809 -0.641043 9 1 0 -0.693674 -0.826620 0.989889 10 1 0 0.461721 1.173840 -0.987496 11 1 0 1.052443 0.923029 0.643437 12 6 0 1.464423 -0.692514 -0.694994 13 6 0 2.559602 -1.107372 -0.094431 14 1 0 1.132913 -1.180353 -1.596037 15 1 0 3.142123 -1.923128 -0.478303 16 1 0 2.921708 -0.645756 0.805932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.074646 2.092521 0.000000 4 H 1.073380 2.091899 1.824698 0.000000 5 H 2.072580 1.076924 3.042209 2.416189 0.000000 6 C 2.505221 1.508912 2.763418 3.486361 2.199104 7 C 3.542168 2.528584 3.829101 4.419694 2.873614 8 H 2.634105 2.138014 2.445740 3.704818 3.073424 9 H 3.225306 2.138749 3.546667 4.127353 2.522508 10 H 3.440695 2.741204 3.624575 4.251030 3.185681 11 H 3.918887 2.751825 4.448589 4.629885 2.668497 12 C 4.832225 3.863944 4.917252 5.794125 4.265380 13 C 5.935919 4.832225 6.128269 6.851884 5.020973 14 H 5.020973 4.265380 4.870948 6.044263 4.876104 15 H 6.851884 5.794125 6.945959 7.808059 6.044263 16 H 6.128269 4.917252 6.495071 6.945959 4.870948 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.084769 2.169656 0.000000 9 H 1.085559 2.156500 1.752655 0.000000 10 H 2.156500 1.085559 2.496043 3.040860 0.000000 11 H 2.169656 1.084769 3.058959 2.496043 1.752655 12 C 2.528584 1.508912 2.751825 2.741204 2.138749 13 C 3.542168 2.505221 3.918887 3.440695 3.225306 14 H 2.873614 2.199104 2.668497 3.185681 2.522508 15 H 4.419694 3.486361 4.629885 4.251030 4.127353 16 H 3.829101 2.763418 4.448589 3.624575 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072580 0.000000 15 H 3.704818 2.091899 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 -0.218949 0.146530 2 6 0 1.870200 0.454176 -0.169087 3 1 0 2.974881 -1.293409 0.153823 4 1 0 3.872959 0.274552 0.407748 5 1 0 1.890260 1.530906 -0.165356 6 6 0 0.543872 -0.169748 -0.527397 7 6 0 -0.543872 0.169748 0.527397 8 1 0 0.649511 -1.246742 -0.602559 9 1 0 0.210047 0.197586 -1.492832 10 1 0 -0.210047 -0.197586 1.492832 11 1 0 -0.649511 1.246742 0.602559 12 6 0 -1.870200 -0.454176 0.169087 13 6 0 -2.956243 0.218949 -0.146530 14 1 0 -1.890260 -1.530906 0.165356 15 1 0 -3.872959 -0.274552 -0.407748 16 1 0 -2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053292 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -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 0.544571 0.399805 0.396010 -0.040980 -0.080102 2 C 0.544571 5.268853 -0.054808 -0.051141 0.398238 0.273842 3 H 0.399805 -0.054808 0.469531 -0.021668 0.002310 -0.001951 4 H 0.396010 -0.051141 -0.021668 0.466151 -0.002115 0.002628 5 H -0.040980 0.398238 0.002310 -0.002115 0.459301 -0.040147 6 C -0.080102 0.273842 -0.001951 0.002628 -0.040147 5.462989 7 C 0.000763 -0.082180 0.000056 -0.000070 -0.000137 0.234554 8 H 0.001785 -0.049643 0.002263 0.000055 0.002211 0.391661 9 H 0.000950 -0.045509 0.000058 -0.000059 -0.000553 0.382656 10 H 0.000918 0.000959 0.000062 -0.000010 0.000209 -0.049134 11 H 0.000182 -0.000107 0.000003 0.000000 0.001403 -0.043498 12 C -0.000055 0.004460 -0.000001 0.000001 -0.000032 -0.082180 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000137 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000763 0.001785 0.000950 0.000918 0.000182 -0.000055 2 C -0.082180 -0.049643 -0.045509 0.000959 -0.000107 0.004460 3 H 0.000056 0.002263 0.000058 0.000062 0.000003 -0.000001 4 H -0.000070 0.000055 -0.000059 -0.000010 0.000000 0.000001 5 H -0.000137 0.002211 -0.000553 0.000209 0.001403 -0.000032 6 C 0.234554 0.391661 0.382656 -0.049134 -0.043498 -0.082180 7 C 5.462989 -0.043498 -0.049134 0.382656 0.391661 0.273842 8 H -0.043498 0.499274 -0.022574 -0.001045 0.002813 -0.000107 9 H -0.049134 -0.022574 0.500985 0.003368 -0.001045 0.000959 10 H 0.382656 -0.001045 0.003368 0.500985 -0.022574 -0.045509 11 H 0.391661 0.002813 -0.001045 -0.022574 0.499274 -0.049643 12 C 0.273842 -0.000107 0.000959 -0.045509 -0.049643 5.268853 13 C -0.080102 0.000182 0.000918 0.000950 0.001785 0.544571 14 H -0.040147 0.001403 0.000209 -0.000553 0.002211 0.398238 15 H 0.002628 0.000000 -0.000010 -0.000059 0.000055 -0.051141 16 H -0.001951 0.000003 0.000062 0.000058 0.002263 -0.054808 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 C -0.080102 -0.040147 0.002628 -0.001951 8 H 0.000182 0.001403 0.000000 0.000003 9 H 0.000918 0.000209 -0.000010 0.000062 10 H 0.000950 -0.000553 -0.000059 0.000058 11 H 0.001785 0.002211 0.000055 0.002263 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken charges: 1 1 C -0.419405 2 C -0.207448 3 H 0.204339 4 H 0.210218 5 H 0.220290 6 C -0.451931 7 C -0.451931 8 H 0.215216 9 H 0.228721 10 H 0.228721 11 H 0.215216 12 C -0.207448 13 C -0.419405 14 H 0.220290 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 2 C 0.012842 6 C -0.007994 7 C -0.007994 12 C 0.012842 13 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 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= -1018.0951 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= 36.2173 YYYX= -1.7141 YYYZ= -0.1251 ZZZX= 1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.6187 ZZXY= -0.2038 N-N= 2.130977077590D+02 E-N=-9.643706273744D+02 KE= 2.312831655317D+02 1|1| IMPERIAL COLLEGE-CHWS-102|FOpt|RHF|3-21G|C6H10|AM1410|25-Nov-2013 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.79 15558449,1.4545924774,0.0968242583|C,-1.6963765453,1.0397343341,0.6973 873512|H,-3.1536616361,0.992975699,-0.8035386412|H,-3.3740768334,2.270 348024,0.4806962536|H,-1.364866751,1.5275729481,1.5984306288|C,-0.8184 635482,-0.0851908136,0.2068507126|C,0.5865099359,0.4324109228,-0.20445 74546|H,-1.2843968949,-0.5758093066,-0.6410433245|H,-0.6936744094,-0.8 266201587,0.9898887922|H,0.4617207993,1.1738402603,-0.987495542|H,1.05 24432802,0.9230294215,0.6434365802|C,1.4644229365,-0.6925142299,-0.694 9940779|C,2.5596022284,-1.107372374,-0.0944309708|H,1.1329131537,-1.18 03528426,-1.5960373604|H,3.142123208,-1.9231279366,-0.4783029455|H,2.9 217079912,-0.6457556151,0.80593195||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6925353|RMSD=3.304e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadr upole=-0.564344,-0.2815974,0.8459413,-1.0405243,1.5592822,1.4976657|PG =C01 [X(C6H10)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 12:27:34 2013.