Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4744. 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 02-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_Cope_HF3-21G_anti_opt.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 0.15697 -0.60346 -1.70892 C 1.19531 -0.50133 -0.57624 H 0.11552 -1.61163 -2.06498 H -0.80476 -0.31635 -1.33808 C 0.78988 -1.43693 0.57783 H 2.15703 -0.78849 -0.94707 H 1.23677 0.50687 -0.22028 C 1.82834 -1.33466 1.71038 H -0.17185 -1.14984 0.94867 H 0.74845 -2.44514 0.22189 H 2.79006 -1.62169 1.33938 H 1.86973 -0.32648 2.06637 C 0.51381 0.21995 -2.72443 H 0.66016 -0.35481 -3.61498 H -0.26005 0.94052 -2.88812 H 1.42308 0.72427 -2.47195 C 1.47179 -2.15807 2.72602 H 0.56252 -2.6625 2.47378 H 2.24581 -2.87852 2.88957 H 1.32557 -1.58331 3.61658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.3552 estimate D2E/DX2 ! ! R5 R(2,5) 1.54 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.54 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(8,12) 1.07 estimate D2E/DX2 ! ! R13 R(8,17) 1.3552 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! R17 R(17,18) 1.07 estimate D2E/DX2 ! ! R18 R(17,19) 1.07 estimate D2E/DX2 ! ! R19 R(17,20) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4727 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4705 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4698 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4718 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4708 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4718 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.475 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4708 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4695 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4691 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4714 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4715 estimate D2E/DX2 ! ! A13 A(2,5,8) 109.4668 estimate D2E/DX2 ! ! A14 A(2,5,9) 109.4722 estimate D2E/DX2 ! ! A15 A(2,5,10) 109.4724 estimate D2E/DX2 ! ! A16 A(8,5,9) 109.4751 estimate D2E/DX2 ! ! A17 A(8,5,10) 109.471 estimate D2E/DX2 ! ! A18 A(9,5,10) 109.4699 estimate D2E/DX2 ! ! A19 A(5,8,11) 109.468 estimate D2E/DX2 ! ! A20 A(5,8,12) 109.4716 estimate D2E/DX2 ! ! A21 A(5,8,17) 109.4748 estimate D2E/DX2 ! ! A22 A(11,8,12) 109.4719 estimate D2E/DX2 ! ! A23 A(11,8,17) 109.4704 estimate D2E/DX2 ! ! A24 A(12,8,17) 109.4706 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4698 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4732 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4706 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4718 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4724 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4694 estimate D2E/DX2 ! ! A31 A(8,17,18) 109.472 estimate D2E/DX2 ! ! A32 A(8,17,19) 109.4709 estimate D2E/DX2 ! ! A33 A(8,17,20) 109.472 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4711 estimate D2E/DX2 ! ! A35 A(18,17,20) 109.4705 estimate D2E/DX2 ! ! A36 A(19,17,20) 109.4708 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0032 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 59.9962 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 179.9953 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 59.9979 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.9974 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -60.0036 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 179.9973 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -60.0033 estimate D2E/DX2 ! ! D9 D(13,1,2,7) 59.9958 estimate D2E/DX2 ! ! D10 D(2,1,13,14) 120.0022 estimate D2E/DX2 ! ! D11 D(2,1,13,15) -119.9967 estimate D2E/DX2 ! ! D12 D(2,1,13,16) 0.002 estimate D2E/DX2 ! ! D13 D(3,1,13,14) 0.0016 estimate D2E/DX2 ! ! D14 D(3,1,13,15) 120.0027 estimate D2E/DX2 ! ! D15 D(3,1,13,16) -119.9987 estimate D2E/DX2 ! ! D16 D(4,1,13,14) -119.9992 estimate D2E/DX2 ! ! D17 D(4,1,13,15) 0.0019 estimate D2E/DX2 ! ! D18 D(4,1,13,16) 120.0005 estimate D2E/DX2 ! ! D19 D(1,2,5,8) 179.9997 estimate D2E/DX2 ! ! D20 D(1,2,5,9) -59.9977 estimate D2E/DX2 ! ! D21 D(1,2,5,10) 60.002 estimate D2E/DX2 ! ! D22 D(6,2,5,8) 59.9992 estimate D2E/DX2 ! ! D23 D(6,2,5,9) -179.9982 estimate D2E/DX2 ! ! D24 D(6,2,5,10) -59.9985 estimate D2E/DX2 ! ! D25 D(7,2,5,8) -60.0 estimate D2E/DX2 ! ! D26 D(7,2,5,9) 60.0026 estimate D2E/DX2 ! ! D27 D(7,2,5,10) -179.9977 estimate D2E/DX2 ! ! D28 D(2,5,8,11) -59.9937 estimate D2E/DX2 ! ! D29 D(2,5,8,12) 60.0054 estimate D2E/DX2 ! ! D30 D(2,5,8,17) -179.9929 estimate D2E/DX2 ! ! D31 D(9,5,8,11) -179.9946 estimate D2E/DX2 ! ! D32 D(9,5,8,12) -59.9955 estimate D2E/DX2 ! ! D33 D(9,5,8,17) 60.0062 estimate D2E/DX2 ! ! D34 D(10,5,8,11) 60.0048 estimate D2E/DX2 ! ! D35 D(10,5,8,12) -179.9961 estimate D2E/DX2 ! ! D36 D(10,5,8,17) -59.9944 estimate D2E/DX2 ! ! D37 D(5,8,17,18) -0.0054 estimate D2E/DX2 ! ! D38 D(5,8,17,19) 119.9947 estimate D2E/DX2 ! ! D39 D(5,8,17,20) -120.0055 estimate D2E/DX2 ! ! D40 D(11,8,17,18) -120.0032 estimate D2E/DX2 ! ! D41 D(11,8,17,19) -0.003 estimate D2E/DX2 ! ! D42 D(11,8,17,20) 119.9967 estimate D2E/DX2 ! ! D43 D(12,8,17,18) 119.9969 estimate D2E/DX2 ! ! D44 D(12,8,17,19) -120.003 estimate D2E/DX2 ! ! D45 D(12,8,17,20) -0.0032 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156966 -0.603462 -1.708921 2 6 0 1.195309 -0.501333 -0.576245 3 1 0 0.115520 -1.611629 -2.064980 4 1 0 -0.804763 -0.316349 -1.338077 5 6 0 0.789884 -1.436931 0.577829 6 1 0 2.157031 -0.788489 -0.947070 7 1 0 1.236773 0.506867 -0.220280 8 6 0 1.828339 -1.334662 1.710378 9 1 0 -0.171853 -1.149836 0.948675 10 1 0 0.748454 -2.445137 0.221891 11 1 0 2.790058 -1.621692 1.339382 12 1 0 1.869727 -0.326476 2.066368 13 6 0 0.513812 0.219954 -2.724429 14 1 0 0.660157 -0.354810 -3.614984 15 1 0 -0.260053 0.940521 -2.888119 16 1 0 1.423081 0.724269 -2.471950 17 6 0 1.471793 -2.158069 2.726018 18 1 0 0.562524 -2.662502 2.473785 19 1 0 2.245814 -2.878524 2.889566 20 1 0 1.325570 -1.583312 3.616583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539981 0.000000 3 H 1.069998 2.148263 0.000000 4 H 1.069991 2.148231 1.747300 0.000000 5 C 2.514852 1.539999 2.733080 2.733002 0.000000 6 H 2.148234 1.069990 2.468815 3.024570 2.148228 7 H 2.148224 1.069999 3.024592 2.468810 2.148264 8 C 3.875532 2.514718 4.154972 4.154909 1.539973 9 H 2.733032 2.148271 3.062344 2.514858 1.069995 10 H 2.733069 2.148272 2.514980 3.062308 1.069994 11 H 4.154771 2.732774 4.329312 4.668560 2.148208 12 H 4.154887 2.732914 4.668715 4.329348 2.148237 13 C 1.355216 2.366303 1.987009 1.987015 3.704914 14 H 1.986984 3.088980 2.068510 2.707725 4.332147 15 H 1.987032 3.088978 2.707781 2.068588 4.332140 16 H 1.986991 2.268850 2.707723 2.707737 3.791158 17 C 4.879986 3.704883 5.009166 5.009143 2.366381 18 H 4.679653 3.791272 4.680228 4.680192 2.269001 19 H 5.539429 4.332024 5.539919 5.808935 3.089021 20 H 5.539561 4.332142 5.809061 5.540052 3.089080 6 7 8 9 10 6 H 0.000000 7 H 1.747297 0.000000 8 C 2.732832 2.732877 0.000000 9 H 3.024586 2.468876 2.148283 0.000000 10 H 2.468814 3.024616 2.148232 1.747280 0.000000 11 H 2.514521 3.062026 1.070013 3.024602 2.468804 12 H 3.062158 2.514727 1.069991 2.468848 3.024578 13 C 2.622238 2.622166 4.879787 3.979718 3.979771 14 H 3.089737 3.549506 5.539336 4.706516 4.370226 15 H 3.549569 3.089646 5.539315 4.370166 4.706584 16 H 2.269885 2.269801 4.679241 4.213877 4.213911 17 C 3.979558 3.979672 1.355231 2.622414 2.622266 18 H 4.213861 4.213964 1.987017 2.270116 2.269987 19 H 4.369886 4.706397 1.987028 3.549723 3.089724 20 H 4.706379 4.370155 1.987014 3.089970 3.549611 11 12 13 14 15 11 H 0.000000 12 H 1.747313 0.000000 13 C 5.008745 5.008875 0.000000 14 H 5.539604 5.808755 1.069981 0.000000 15 H 5.808604 5.539692 1.069989 1.747285 0.000000 16 H 4.679575 4.679732 1.069977 1.747282 1.747256 17 C 1.987029 1.987013 6.023296 6.642199 6.642220 18 H 2.707778 2.707727 5.944102 6.512149 6.512174 19 H 2.068549 2.707774 6.642088 7.154901 7.365196 20 H 2.707738 2.068553 6.642226 7.365294 7.155074 16 17 18 19 20 16 H 0.000000 17 C 5.943831 0.000000 18 H 6.055664 1.069974 0.000000 19 H 6.511748 1.070005 1.747285 0.000000 20 H 6.511888 1.069968 1.747249 1.747277 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.865327 0.525094 0.000006 2 6 0 -0.647182 -0.417067 0.000017 3 1 0 -1.838888 1.142306 0.873645 4 1 0 -1.838855 1.142262 -0.873655 5 6 0 0.647213 0.417282 -0.000062 6 1 0 -0.673623 -1.034206 0.873698 7 1 0 -0.673714 -1.034311 -0.873599 8 6 0 1.865216 -0.525048 -0.000043 9 1 0 0.673692 1.034467 -0.873715 10 1 0 0.673780 1.034500 0.873565 11 1 0 1.838575 -1.142252 0.873615 12 1 0 1.838696 -1.142222 -0.873699 13 6 0 -3.004342 -0.209245 0.000015 14 1 0 -3.577415 0.021477 0.873636 15 1 0 -3.577419 0.021346 -0.873649 16 1 0 -2.757471 -1.250353 0.000061 17 6 0 3.004413 0.209036 0.000044 18 1 0 2.757807 1.250204 -0.000017 19 1 0 3.577355 -0.021743 0.873766 20 1 0 3.577525 -0.021783 -0.873511 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9531974 1.2577910 1.2115485 Standard basis: 3-21G (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted basis functions of A symmetry. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.4814867252 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 82 RedAO= T EigKep= 7.20D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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=6680498. 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) = -233.987292469 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.9953 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.14521 -11.14503 -11.13069 -11.13055 -11.12253 Alpha occ. eigenvalues -- -11.12248 -1.11866 -1.09170 -0.98635 -0.85970 Alpha occ. eigenvalues -- -0.79855 -0.79062 -0.67575 -0.64536 -0.62219 Alpha occ. eigenvalues -- -0.59638 -0.57664 -0.54876 -0.52893 -0.50013 Alpha occ. eigenvalues -- -0.46987 -0.46778 -0.45149 -0.44891 -0.40567 Alpha virt. eigenvalues -- 0.25983 0.27753 0.28500 0.29752 0.30394 Alpha virt. eigenvalues -- 0.31866 0.33653 0.33842 0.35512 0.39340 Alpha virt. eigenvalues -- 0.39877 0.40278 0.45380 0.46685 0.47408 Alpha virt. eigenvalues -- 0.47561 0.50761 0.54206 0.54763 0.85590 Alpha virt. eigenvalues -- 0.90593 0.90985 0.93016 0.99111 1.01328 Alpha virt. eigenvalues -- 1.02497 1.05003 1.09166 1.12968 1.14465 Alpha virt. eigenvalues -- 1.16156 1.19063 1.23925 1.29342 1.29563 Alpha virt. eigenvalues -- 1.30393 1.31642 1.33700 1.34284 1.36654 Alpha virt. eigenvalues -- 1.38495 1.38913 1.43126 1.44331 1.45831 Alpha virt. eigenvalues -- 1.46450 1.47324 1.47999 1.48811 1.50624 Alpha virt. eigenvalues -- 1.73510 1.86449 2.07118 2.23553 2.39021 Alpha virt. eigenvalues -- 2.57850 2.89157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.664464 0.264440 0.407630 0.407626 -0.080885 -0.049299 2 C 0.264440 5.486614 -0.043254 -0.043259 0.244256 0.391706 3 H 0.407630 -0.043254 0.514316 -0.022019 -0.001565 -0.001503 4 H 0.407626 -0.043259 -0.022019 0.514317 -0.001566 0.003122 5 C -0.080885 0.244256 -0.001565 -0.001566 5.486594 -0.045506 6 H -0.049299 0.391706 -0.001503 0.003122 -0.045506 0.518095 7 H -0.049303 0.391708 0.003121 -0.001503 -0.045501 -0.026150 8 C 0.004721 -0.080920 -0.000001 -0.000001 0.264431 -0.001271 9 H -0.001270 -0.045497 0.000110 0.001985 0.391704 0.003130 10 H -0.001270 -0.045498 0.001984 0.000110 0.391707 -0.001550 11 H -0.000001 -0.001568 0.000005 -0.000002 -0.043266 0.001986 12 H -0.000001 -0.001567 -0.000002 0.000005 -0.043257 0.000110 13 C 0.076933 -0.107045 -0.065524 -0.065521 0.007463 -0.001007 14 H -0.065908 0.005513 -0.011956 0.004106 -0.000203 0.000210 15 H -0.065899 0.005512 0.004106 -0.011954 -0.000203 0.000006 16 H -0.074101 -0.019110 0.004469 0.004469 0.000651 0.002103 17 C -0.000161 0.007463 -0.000001 -0.000001 -0.107021 -0.000049 18 H -0.000024 0.000651 -0.000001 -0.000001 -0.019105 0.000005 19 H 0.000002 -0.000203 0.000000 0.000000 0.005512 0.000003 20 H 0.000002 -0.000203 0.000000 0.000000 0.005512 -0.000001 7 8 9 10 11 12 1 C -0.049303 0.004721 -0.001270 -0.001270 -0.000001 -0.000001 2 C 0.391708 -0.080920 -0.045497 -0.045498 -0.001568 -0.001567 3 H 0.003121 -0.000001 0.000110 0.001984 0.000005 -0.000002 4 H -0.001503 -0.000001 0.001985 0.000110 -0.000002 0.000005 5 C -0.045501 0.264431 0.391704 0.391707 -0.043266 -0.043257 6 H -0.026150 -0.001271 0.003130 -0.001550 0.001986 0.000110 7 H 0.518097 -0.001271 -0.001550 0.003130 0.000110 0.001985 8 C -0.001271 5.664463 -0.049290 -0.049302 0.407628 0.407625 9 H -0.001550 -0.049290 0.518086 -0.026152 0.003122 -0.001503 10 H 0.003130 -0.049302 -0.026152 0.518094 -0.001503 0.003122 11 H 0.000110 0.407628 0.003122 -0.001503 0.514329 -0.022019 12 H 0.001985 0.407625 -0.001503 0.003122 -0.022019 0.514314 13 C -0.001008 -0.000161 -0.000049 -0.000049 -0.000001 -0.000001 14 H 0.000006 0.000002 -0.000001 0.000003 0.000000 0.000000 15 H 0.000210 0.000002 0.000003 -0.000001 0.000000 0.000000 16 H 0.002103 -0.000024 0.000005 0.000005 -0.000001 -0.000001 17 C -0.000049 0.076953 -0.001005 -0.001006 -0.065522 -0.065522 18 H 0.000005 -0.074092 0.002103 0.002103 0.004469 0.004469 19 H -0.000001 -0.065904 0.000006 0.000210 -0.011956 0.004107 20 H 0.000003 -0.065903 0.000210 0.000006 0.004106 -0.011954 13 14 15 16 17 18 1 C 0.076933 -0.065908 -0.065899 -0.074101 -0.000161 -0.000024 2 C -0.107045 0.005513 0.005512 -0.019110 0.007463 0.000651 3 H -0.065524 -0.011956 0.004106 0.004469 -0.000001 -0.000001 4 H -0.065521 0.004106 -0.011954 0.004469 -0.000001 -0.000001 5 C 0.007463 -0.000203 -0.000203 0.000651 -0.107021 -0.019105 6 H -0.001007 0.000210 0.000006 0.002103 -0.000049 0.000005 7 H -0.001008 0.000006 0.000210 0.002103 -0.000049 0.000005 8 C -0.000161 0.000002 0.000002 -0.000024 0.076953 -0.074092 9 H -0.000049 -0.000001 0.000003 0.000005 -0.001005 0.002103 10 H -0.000049 0.000003 -0.000001 0.000005 -0.001006 0.002103 11 H -0.000001 0.000000 0.000000 -0.000001 -0.065522 0.004469 12 H -0.000001 0.000000 0.000000 -0.000001 -0.065522 0.004469 13 C 5.550107 0.396116 0.396114 0.406132 0.000002 0.000000 14 H 0.396116 0.516404 -0.021489 -0.023996 0.000000 0.000000 15 H 0.396114 -0.021489 0.516404 -0.024000 0.000000 0.000000 16 H 0.406132 -0.023996 -0.024000 0.515621 0.000000 0.000000 17 C 0.000002 0.000000 0.000000 0.000000 5.550067 0.406124 18 H 0.000000 0.000000 0.000000 0.000000 0.406124 0.515615 19 H 0.000000 0.000000 0.000000 0.000000 0.396116 -0.023996 20 H 0.000000 0.000000 0.000000 0.000000 0.396117 -0.023998 19 20 1 C 0.000002 0.000002 2 C -0.000203 -0.000203 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.005512 0.005512 6 H 0.000003 -0.000001 7 H -0.000001 0.000003 8 C -0.065904 -0.065903 9 H 0.000006 0.000210 10 H 0.000210 0.000006 11 H -0.011956 0.004106 12 H 0.004107 -0.011954 13 C 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.396116 0.396117 18 H -0.023996 -0.023998 19 H 0.516411 -0.021492 20 H -0.021492 0.516399 Mulliken charges: 1 1 C -0.437696 2 C -0.409739 3 H 0.210085 4 H 0.210088 5 C -0.409753 6 H 0.205860 7 H 0.205857 8 C -0.437685 9 H 0.205854 10 H 0.205856 11 H 0.210084 12 H 0.210090 13 C -0.592501 14 H 0.201191 15 H 0.201189 16 H 0.205674 17 C -0.592506 18 H 0.205673 19 H 0.201185 20 H 0.201196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017522 2 C 0.001977 5 C 0.001957 8 C -0.017512 13 C 0.015553 17 C 0.015547 Electronic spatial extent (au): = 1039.5597 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= -44.4805 YY= -42.4223 ZZ= -40.6957 XY= -1.2010 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9477 YY= 0.1105 ZZ= 1.8371 XY= -1.2010 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= 0.0004 ZZZ= 0.0000 XYY= 0.0009 XXY= 0.0010 XXZ= -0.0011 XZZ= -0.0003 YZZ= -0.0001 YYZ= -0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1296.1529 YYYY= -131.7955 ZZZZ= -78.2275 XXXY= -22.4405 XXXZ= -0.0032 YYYX= 1.7348 YYYZ= 0.0002 ZZZX= 0.0005 ZZZY= -0.0001 XXYY= -231.3490 XXZZ= -207.7657 YYZZ= -32.9278 XXYZ= 0.0015 YYXZ= -0.0005 ZZXY= -4.4568 N-N= 2.544814867252D+02 E-N=-1.053273909469D+03 KE= 2.350962203028D+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 -0.020416872 -0.075234574 0.108218716 2 6 -0.032502044 -0.029572618 0.011554533 3 1 -0.005774005 -0.015555148 0.009203641 4 1 -0.010690714 -0.008641963 0.013079479 5 6 0.032489311 0.029571096 -0.011559611 6 1 0.010239700 -0.001357709 -0.004475355 7 1 0.001536837 0.010882727 0.002399555 8 6 0.020394158 0.075210284 -0.108209238 9 1 -0.010234318 0.001361225 0.004477460 10 1 -0.001534188 -0.010886941 -0.002401341 11 1 0.010673380 0.008648335 -0.013074053 12 1 0.005771543 0.015560027 -0.009202014 13 6 0.029114940 0.081684352 -0.108689536 14 1 0.005653864 0.007856044 -0.018260953 15 1 0.000648399 0.014889588 -0.014301883 16 1 0.008923388 0.013643059 -0.013023347 17 6 -0.029071395 -0.081682921 0.108676978 18 1 -0.008919233 -0.013644724 0.013018445 19 1 -0.000655719 -0.014885083 0.014301643 20 1 -0.005647033 -0.007845056 0.018266883 ------------------------------------------------------------------- Cartesian Forces: Max 0.108689536 RMS 0.037167179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.199019413 RMS 0.029836146 Search for a local minimum. Step number 1 out of a maximum of 110 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 0.02681 0.02681 Eigenvalues --- 0.03840 0.03840 0.04739 0.04740 0.04896 Eigenvalues --- 0.04896 0.05565 0.05565 0.07314 0.07314 Eigenvalues --- 0.07314 0.07314 0.07654 0.07655 0.08508 Eigenvalues --- 0.08509 0.11700 0.11701 0.12077 0.12078 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.21957 0.21957 Eigenvalues --- 0.28519 0.28521 0.28521 0.37228 0.37229 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37231 Eigenvalues --- 0.37231 0.37231 0.37231 0.37232 0.37233 Eigenvalues --- 0.37233 0.37234 0.53923 0.53926 RFO step: Lambda=-1.45415373D-01 EMin= 2.36835439D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.08811658 RMS(Int)= 0.00092434 Iteration 2 RMS(Cart)= 0.00141436 RMS(Int)= 0.00032544 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00032544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91014 0.01122 0.00000 0.01575 0.01575 2.92590 R2 2.02200 0.01182 0.00000 0.01380 0.01380 2.03580 R3 2.02199 0.01182 0.00000 0.01381 0.01381 2.03580 R4 2.56099 0.19902 0.00000 0.17575 0.17575 2.73674 R5 2.91018 0.00637 0.00000 0.00894 0.00894 2.91912 R6 2.02199 0.01112 0.00000 0.01299 0.01299 2.03497 R7 2.02201 0.01111 0.00000 0.01298 0.01298 2.03498 R8 2.91013 0.01122 0.00000 0.01576 0.01576 2.92588 R9 2.02200 0.01112 0.00000 0.01298 0.01298 2.03498 R10 2.02200 0.01112 0.00000 0.01298 0.01298 2.03498 R11 2.02203 0.01181 0.00000 0.01379 0.01379 2.03582 R12 2.02199 0.01182 0.00000 0.01381 0.01381 2.03580 R13 2.56101 0.19899 0.00000 0.17574 0.17574 2.73675 R14 2.02197 0.01175 0.00000 0.01372 0.01372 2.03570 R15 2.02199 0.01175 0.00000 0.01372 0.01372 2.03570 R16 2.02196 0.01094 0.00000 0.01278 0.01278 2.03474 R17 2.02196 0.01094 0.00000 0.01278 0.01278 2.03474 R18 2.02202 0.01173 0.00000 0.01370 0.01370 2.03572 R19 2.02195 0.01176 0.00000 0.01374 0.01374 2.03568 A1 1.91066 -0.01319 0.00000 -0.02723 -0.02792 1.88274 A2 1.91062 -0.01318 0.00000 -0.02722 -0.02791 1.88271 A3 1.91061 0.02665 0.00000 0.04730 0.04729 1.95789 A4 1.91064 -0.00044 0.00000 -0.01085 -0.01162 1.89903 A5 1.91063 0.00008 0.00000 0.00901 0.00937 1.92000 A6 1.91064 0.00008 0.00000 0.00900 0.00937 1.92001 A7 1.91070 0.01923 0.00000 0.03308 0.03310 1.94380 A8 1.91063 -0.00595 0.00000 -0.00979 -0.00983 1.90080 A9 1.91060 -0.00594 0.00000 -0.00978 -0.00983 1.90078 A10 1.91060 -0.00480 0.00000 -0.00666 -0.00665 1.90395 A11 1.91064 -0.00480 0.00000 -0.00667 -0.00666 1.90398 A12 1.91064 0.00226 0.00000 -0.00017 -0.00029 1.91035 A13 1.91056 0.01925 0.00000 0.03312 0.03314 1.94370 A14 1.91065 -0.00481 0.00000 -0.00668 -0.00666 1.90399 A15 1.91065 -0.00481 0.00000 -0.00669 -0.00667 1.90398 A16 1.91070 -0.00596 0.00000 -0.00981 -0.00985 1.90085 A17 1.91063 -0.00595 0.00000 -0.00979 -0.00984 1.90079 A18 1.91061 0.00227 0.00000 -0.00016 -0.00028 1.91033 A19 1.91058 -0.01317 0.00000 -0.02721 -0.02790 1.88268 A20 1.91064 -0.01318 0.00000 -0.02722 -0.02791 1.88273 A21 1.91070 0.02662 0.00000 0.04725 0.04724 1.95794 A22 1.91064 -0.00044 0.00000 -0.01085 -0.01162 1.89902 A23 1.91062 0.00008 0.00000 0.00901 0.00938 1.92000 A24 1.91062 0.00008 0.00000 0.00901 0.00938 1.92000 A25 1.91061 0.01701 0.00000 0.03367 0.03307 1.94367 A26 1.91067 0.01700 0.00000 0.03364 0.03303 1.94370 A27 1.91062 0.01831 0.00000 0.03629 0.03565 1.94628 A28 1.91064 -0.01710 0.00000 -0.03392 -0.03446 1.87618 A29 1.91065 -0.01762 0.00000 -0.03484 -0.03543 1.87522 A30 1.91060 -0.01761 0.00000 -0.03483 -0.03542 1.87518 A31 1.91065 0.01830 0.00000 0.03627 0.03563 1.94628 A32 1.91063 0.01701 0.00000 0.03366 0.03305 1.94368 A33 1.91065 0.01700 0.00000 0.03365 0.03305 1.94369 A34 1.91063 -0.01761 0.00000 -0.03483 -0.03542 1.87521 A35 1.91062 -0.01761 0.00000 -0.03483 -0.03542 1.87520 A36 1.91063 -0.01710 0.00000 -0.03392 -0.03445 1.87617 D1 -1.04725 0.00834 0.00000 0.02332 0.02289 -1.02437 D2 1.04713 0.01060 0.00000 0.02942 0.02895 1.07609 D3 3.14151 0.00609 0.00000 0.01722 0.01683 -3.12484 D4 1.04716 -0.00834 0.00000 -0.02332 -0.02289 1.02427 D5 3.14155 -0.00608 0.00000 -0.01722 -0.01683 3.12472 D6 -1.04726 -0.01059 0.00000 -0.02941 -0.02895 -1.07621 D7 3.14155 0.00000 0.00000 0.00000 0.00000 3.14154 D8 -1.04725 0.00225 0.00000 0.00610 0.00606 -1.04119 D9 1.04712 -0.00225 0.00000 -0.00610 -0.00606 1.04107 D10 2.09443 0.00006 0.00000 0.00016 0.00018 2.09461 D11 -2.09434 -0.00006 0.00000 -0.00017 -0.00018 -2.09452 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D13 0.00003 -0.00016 0.00000 -0.00096 -0.00115 -0.00112 D14 2.09444 -0.00028 0.00000 -0.00129 -0.00151 2.09293 D15 -2.09437 -0.00022 0.00000 -0.00113 -0.00133 -2.09570 D16 -2.09438 0.00028 0.00000 0.00130 0.00151 -2.09287 D17 0.00003 0.00016 0.00000 0.00097 0.00115 0.00119 D18 2.09440 0.00022 0.00000 0.00113 0.00133 2.09574 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04716 0.00155 0.00000 0.00419 0.00419 -1.04297 D21 1.04723 -0.00156 0.00000 -0.00420 -0.00419 1.04304 D22 1.04718 -0.00155 0.00000 -0.00418 -0.00418 1.04300 D23 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D24 -1.04717 -0.00311 0.00000 -0.00838 -0.00838 -1.05555 D25 -1.04720 0.00156 0.00000 0.00420 0.00419 -1.04300 D26 1.04724 0.00311 0.00000 0.00838 0.00838 1.05562 D27 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D28 -1.04709 0.00834 0.00000 0.02331 0.02288 -1.02421 D29 1.04729 -0.00834 0.00000 -0.02331 -0.02288 1.02441 D30 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D31 -3.14150 0.00608 0.00000 0.01721 0.01682 -3.12468 D32 -1.04712 -0.01059 0.00000 -0.02941 -0.02895 -1.07607 D33 1.04731 -0.00226 0.00000 -0.00610 -0.00607 1.04124 D34 1.04728 0.01059 0.00000 0.02941 0.02895 1.07623 D35 -3.14152 -0.00608 0.00000 -0.01721 -0.01682 3.12484 D36 -1.04710 0.00226 0.00000 0.00610 0.00606 -1.04104 D37 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D38 2.09430 0.00006 0.00000 0.00016 0.00018 2.09448 D39 -2.09449 -0.00006 0.00000 -0.00016 -0.00017 -2.09466 D40 -2.09445 -0.00022 0.00000 -0.00113 -0.00133 -2.09578 D41 -0.00005 -0.00016 0.00000 -0.00097 -0.00116 -0.00121 D42 2.09434 -0.00028 0.00000 -0.00129 -0.00151 2.09283 D43 2.09434 0.00022 0.00000 0.00112 0.00133 2.09567 D44 -2.09445 0.00028 0.00000 0.00128 0.00150 -2.09295 D45 -0.00006 0.00016 0.00000 0.00096 0.00115 0.00109 Item Value Threshold Converged? Maximum Force 0.199019 0.000450 NO RMS Force 0.029836 0.000300 NO Maximum Displacement 0.344755 0.001800 NO RMS Displacement 0.088720 0.001200 NO Predicted change in Energy=-6.837828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154266 -0.589821 -1.736649 2 6 0 1.185268 -0.503710 -0.584733 3 1 0 0.113947 -1.613973 -2.068410 4 1 0 -0.808800 -0.315228 -1.339567 5 6 0 0.799991 -1.434516 0.586314 6 1 0 2.152640 -0.791811 -0.959995 7 1 0 1.226573 0.511724 -0.228602 8 6 0 1.831069 -1.348307 1.738145 9 1 0 -0.167394 -1.146466 0.961586 10 1 0 0.758720 -2.449955 0.230197 11 1 0 2.794126 -1.622827 1.340959 12 1 0 1.871337 -0.324147 2.069874 13 6 0 0.498810 0.276762 -2.844650 14 1 0 0.640216 -0.284930 -3.752923 15 1 0 -0.274826 1.003089 -3.030126 16 1 0 1.410253 0.817536 -2.654387 17 6 0 1.486741 -2.214901 2.846212 18 1 0 0.575306 -2.755737 2.656092 19 1 0 2.260479 -2.941158 3.031583 20 1 0 1.345421 -1.653225 3.754501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548318 0.000000 3 H 1.077302 2.140493 0.000000 4 H 1.077298 2.140469 1.751974 0.000000 5 C 2.554726 1.544729 2.747802 2.747732 0.000000 6 H 2.153483 1.076862 2.461869 3.023463 2.152626 7 H 2.153474 1.076867 3.023478 2.461877 2.152652 8 C 3.932068 2.554636 4.184369 4.184312 1.548312 9 H 2.773768 2.152657 3.078732 2.529360 1.076864 10 H 2.773796 2.152655 2.529464 3.078690 1.076865 11 H 4.184212 2.747569 4.336731 4.677191 2.140450 12 H 4.184320 2.747703 4.677335 4.336762 2.140480 13 C 1.448220 2.487486 2.079795 2.079800 3.845867 14 H 2.096298 3.222169 2.209276 2.815111 4.491776 15 H 2.096322 3.222152 2.815148 2.209316 4.491747 16 H 2.097713 2.465720 2.817093 2.817108 3.993281 17 C 5.041724 3.845834 5.138013 5.137996 2.487522 18 H 4.915754 3.993323 4.882356 4.882328 2.465784 19 H 5.718475 4.491656 5.690250 5.951717 3.222163 20 H 5.718601 4.491768 5.951836 5.690381 3.222225 6 7 8 9 10 6 H 0.000000 7 H 1.758334 0.000000 8 C 2.773636 2.773665 0.000000 9 H 3.033284 2.471697 2.153518 0.000000 10 H 2.471642 3.033302 2.153478 1.758323 0.000000 11 H 2.529127 3.078482 1.077310 3.023483 2.461872 12 H 3.078628 2.529307 1.077297 2.461897 3.023473 13 C 2.725605 2.725537 5.041604 4.117868 4.117914 14 H 3.216333 3.660507 5.718455 4.860151 4.535043 15 H 3.660560 3.216237 5.718414 4.534963 4.860189 16 H 2.451958 2.451875 4.915515 4.406986 4.407019 17 C 4.117744 4.117844 1.448226 2.725716 2.725582 18 H 4.406935 4.407029 2.097720 2.452083 2.451961 19 H 4.534757 4.860057 2.096318 3.660652 3.216259 20 H 4.860052 4.535001 2.096311 3.216487 3.660562 11 12 13 14 15 11 H 0.000000 12 H 1.751978 0.000000 13 C 5.137727 5.137847 0.000000 14 H 5.690073 5.951652 1.077244 0.000000 15 H 5.951495 5.690130 1.077249 1.737450 0.000000 16 H 4.881932 4.882078 1.076738 1.736424 1.736404 17 C 2.079806 2.079799 6.290492 6.927479 6.927476 18 H 2.817131 2.817087 6.281725 6.869103 6.869103 19 H 2.209295 2.815149 6.927380 7.463934 7.663496 20 H 2.815112 2.209299 6.927509 7.663612 7.464072 16 17 18 19 20 16 H 0.000000 17 C 6.281568 0.000000 18 H 6.454967 1.076737 0.000000 19 H 6.868836 1.077257 1.736428 0.000000 20 H 6.868966 1.077237 1.736407 1.737444 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.891836 0.535158 0.000005 2 6 0 -0.659401 -0.402070 0.000021 3 1 0 -1.832476 1.159437 0.875979 4 1 0 -1.832449 1.159392 -0.875995 5 6 0 0.659429 0.402216 -0.000060 6 1 0 -0.693185 -1.022948 0.879225 7 1 0 -0.693264 -1.023058 -0.879108 8 6 0 1.891767 -0.535127 -0.000042 9 1 0 0.693236 1.023134 -0.879239 10 1 0 0.693314 1.023178 0.879084 11 1 0 1.832257 -1.159392 0.875943 12 1 0 1.832365 -1.159367 -0.876036 13 6 0 -3.138778 -0.201374 0.000013 14 1 0 -3.731877 0.031110 0.868713 15 1 0 -3.731856 0.030996 -0.868737 16 1 0 -2.969306 -1.264691 0.000062 17 6 0 3.138818 0.201232 0.000044 18 1 0 2.969501 1.264573 -0.000014 19 1 0 3.731797 -0.031259 0.868840 20 1 0 3.731955 -0.031315 -0.868604 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9344801 1.1714191 1.1312068 Standard basis: 3-21G (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted basis functions of A symmetry. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.8939863319 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 82 RedAO= T EigKep= 8.92D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000001 0.000000 0.003209 Ang= 0.37 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=6679676. 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) = -234.045271317 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.9988 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 -0.003486024 -0.029359615 0.047905551 2 6 -0.016058764 -0.013355613 0.003470704 3 1 -0.004582687 -0.006690840 0.002771185 4 1 -0.006054299 -0.004623714 0.003928520 5 6 0.016053260 0.013356570 -0.003477590 6 1 0.006704286 0.000969993 -0.001852049 7 1 0.002930210 0.006276850 0.001130275 8 6 0.003483502 0.029350383 -0.047900480 9 1 -0.006700315 -0.000967260 0.001853653 10 1 -0.002928503 -0.006278755 -0.001130849 11 1 0.006046322 0.004626759 -0.003924658 12 1 0.004581705 0.006693665 -0.002770169 13 6 0.011113369 0.033569676 -0.045742812 14 1 0.001796361 0.000797156 -0.007086879 15 1 -0.001684416 0.005689850 -0.004335594 16 1 0.005258360 0.005042959 -0.002335642 17 6 -0.011099413 -0.033572723 0.045737650 18 1 -0.005256586 -0.005045446 0.002334727 19 1 0.001678269 -0.005688160 0.004334363 20 1 -0.001794637 -0.000791734 0.007090094 ------------------------------------------------------------------- Cartesian Forces: Max 0.047905551 RMS 0.015675264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076431049 RMS 0.011263856 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.80D-02 DEPred=-6.84D-02 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3479D-01 Trust test= 8.48D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03662 0.03662 0.04504 0.04505 0.04854 Eigenvalues --- 0.04856 0.05619 0.05729 0.07004 0.07004 Eigenvalues --- 0.07016 0.07016 0.07956 0.07958 0.08829 Eigenvalues --- 0.08985 0.11936 0.11937 0.12389 0.12389 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17163 0.21992 0.21995 0.21995 0.23401 Eigenvalues --- 0.28517 0.28521 0.28670 0.37110 0.37229 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37231 Eigenvalues --- 0.37231 0.37231 0.37232 0.37232 0.37233 Eigenvalues --- 0.37234 0.37272 0.53925 0.64888 RFO step: Lambda=-5.06470494D-03 EMin= 2.36835439D-03 Quartic linear search produced a step of 0.88227. Iteration 1 RMS(Cart)= 0.06802504 RMS(Int)= 0.00098367 Iteration 2 RMS(Cart)= 0.00089505 RMS(Int)= 0.00068577 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00068577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92590 0.00182 0.01390 -0.01249 0.00141 2.92731 R2 2.03580 0.00568 0.01218 0.00728 0.01945 2.05526 R3 2.03580 0.00568 0.01218 0.00728 0.01946 2.05526 R4 2.73674 0.07643 0.15506 -0.00020 0.15486 2.89160 R5 2.91912 -0.00040 0.00789 -0.01639 -0.00850 2.91061 R6 2.03497 0.00641 0.01146 0.01215 0.02361 2.05858 R7 2.03498 0.00640 0.01145 0.01215 0.02360 2.05858 R8 2.92588 0.00183 0.01390 -0.01247 0.00143 2.92731 R9 2.03498 0.00641 0.01145 0.01215 0.02360 2.05858 R10 2.03498 0.00641 0.01145 0.01215 0.02360 2.05858 R11 2.03582 0.00567 0.01217 0.00727 0.01943 2.05525 R12 2.03580 0.00568 0.01218 0.00728 0.01946 2.05526 R13 2.73675 0.07642 0.15505 -0.00018 0.15486 2.89162 R14 2.03570 0.00580 0.01211 0.00797 0.02008 2.05578 R15 2.03570 0.00579 0.01210 0.00797 0.02007 2.05578 R16 2.03474 0.00657 0.01127 0.01328 0.02455 2.05929 R17 2.03474 0.00657 0.01128 0.01328 0.02455 2.05929 R18 2.03572 0.00579 0.01209 0.00796 0.02005 2.05577 R19 2.03568 0.00580 0.01212 0.00798 0.02010 2.05578 A1 1.88274 -0.00268 -0.02463 0.00650 -0.02005 1.86269 A2 1.88271 -0.00267 -0.02463 0.00653 -0.02001 1.86270 A3 1.95789 0.00460 0.04172 -0.01551 0.02551 1.98341 A4 1.89903 -0.00233 -0.01025 -0.07057 -0.08265 1.81638 A5 1.92000 0.00138 0.00827 0.03477 0.04351 1.96351 A6 1.92001 0.00137 0.00827 0.03476 0.04349 1.96350 A7 1.94380 0.00459 0.02920 0.00081 0.02955 1.97335 A8 1.90080 -0.00113 -0.00867 0.01177 0.00265 1.90345 A9 1.90078 -0.00113 -0.00867 0.01178 0.00267 1.90345 A10 1.90395 -0.00078 -0.00587 0.01396 0.00783 1.91178 A11 1.90398 -0.00078 -0.00587 0.01392 0.00779 1.91176 A12 1.91035 -0.00083 -0.00026 -0.05368 -0.05398 1.85636 A13 1.94370 0.00461 0.02924 0.00090 0.02967 1.97337 A14 1.90399 -0.00078 -0.00588 0.01392 0.00778 1.91177 A15 1.90398 -0.00078 -0.00588 0.01393 0.00778 1.91177 A16 1.90085 -0.00114 -0.00869 0.01171 0.00257 1.90342 A17 1.90079 -0.00114 -0.00868 0.01178 0.00266 1.90345 A18 1.91033 -0.00083 -0.00025 -0.05367 -0.05396 1.85637 A19 1.88268 -0.00267 -0.02461 0.00655 -0.01997 1.86270 A20 1.88273 -0.00268 -0.02462 0.00650 -0.02004 1.86270 A21 1.95794 0.00460 0.04168 -0.01551 0.02547 1.98341 A22 1.89902 -0.00234 -0.01025 -0.07056 -0.08264 1.81638 A23 1.92000 0.00138 0.00828 0.03475 0.04349 1.96349 A24 1.92000 0.00138 0.00828 0.03475 0.04349 1.96349 A25 1.94367 0.00448 0.02917 -0.00058 0.02777 1.97144 A26 1.94370 0.00447 0.02915 -0.00061 0.02772 1.97142 A27 1.94628 0.00337 0.03146 -0.01922 0.01158 1.95786 A28 1.87618 -0.00455 -0.03040 0.00672 -0.02457 1.85162 A29 1.87522 -0.00431 -0.03126 0.00753 -0.02432 1.85090 A30 1.87518 -0.00430 -0.03125 0.00757 -0.02427 1.85091 A31 1.94628 0.00337 0.03144 -0.01921 0.01158 1.95786 A32 1.94368 0.00447 0.02916 -0.00059 0.02775 1.97143 A33 1.94369 0.00447 0.02916 -0.00060 0.02774 1.97143 A34 1.87521 -0.00431 -0.03125 0.00753 -0.02431 1.85090 A35 1.87520 -0.00431 -0.03125 0.00754 -0.02430 1.85091 A36 1.87617 -0.00455 -0.03040 0.00673 -0.02455 1.85162 D1 -1.02437 0.00279 0.02019 0.03811 0.05731 -0.96706 D2 1.07609 0.00396 0.02554 0.06366 0.08821 1.16430 D3 -3.12484 0.00163 0.01485 0.01259 0.02644 -3.09840 D4 1.02427 -0.00279 -0.02020 -0.03803 -0.05723 0.96704 D5 3.12472 -0.00163 -0.01485 -0.01247 -0.02633 3.09839 D6 -1.07621 -0.00396 -0.02554 -0.06355 -0.08809 -1.16430 D7 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D8 -1.04119 0.00117 0.00535 0.02560 0.03095 -1.01025 D9 1.04107 -0.00116 -0.00535 -0.02548 -0.03082 1.01024 D10 2.09461 -0.00014 0.00016 -0.00388 -0.00380 2.09082 D11 -2.09452 0.00014 -0.00016 0.00386 0.00377 -2.09074 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D13 -0.00112 -0.00072 -0.00102 -0.02562 -0.02727 -0.02839 D14 2.09293 -0.00044 -0.00133 -0.01788 -0.01970 2.07323 D15 -2.09570 -0.00058 -0.00117 -0.02174 -0.02347 -2.11917 D16 -2.09287 0.00044 0.00133 0.01790 0.01972 -2.07315 D17 0.00119 0.00072 0.00102 0.02563 0.02729 0.02847 D18 2.09574 0.00058 0.00118 0.02178 0.02352 2.11925 D19 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D20 -1.04297 0.00097 0.00369 0.02427 0.02807 -1.01490 D21 1.04304 -0.00097 -0.00370 -0.02431 -0.02811 1.01492 D22 1.04300 -0.00097 -0.00369 -0.02427 -0.02806 1.01494 D23 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D24 -1.05555 -0.00193 -0.00740 -0.04860 -0.05621 -1.11176 D25 -1.04300 0.00097 0.00370 0.02431 0.02812 -1.01489 D26 1.05562 0.00193 0.00739 0.04856 0.05615 1.11178 D27 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14158 D28 -1.02421 0.00279 0.02019 0.03797 0.05716 -0.96705 D29 1.02441 -0.00279 -0.02019 -0.03815 -0.05734 0.96706 D30 -3.14147 0.00000 0.00000 -0.00011 -0.00011 -3.14158 D31 -3.12468 0.00163 0.01484 0.01245 0.02629 -3.09839 D32 -1.07607 -0.00396 -0.02554 -0.06367 -0.08821 -1.16428 D33 1.04124 -0.00117 -0.00535 -0.02563 -0.03098 1.01026 D34 1.07623 0.00396 0.02554 0.06354 0.08809 1.16431 D35 3.12484 -0.00163 -0.01484 -0.01257 -0.02642 3.09842 D36 -1.04104 0.00117 0.00535 0.02547 0.03081 -1.01023 D37 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D38 2.09448 -0.00014 0.00016 -0.00387 -0.00378 2.09070 D39 -2.09466 0.00014 -0.00015 0.00388 0.00380 -2.09086 D40 -2.09578 -0.00058 -0.00117 -0.02178 -0.02352 -2.11930 D41 -0.00121 -0.00072 -0.00102 -0.02566 -0.02731 -0.02852 D42 2.09283 -0.00044 -0.00133 -0.01791 -0.01973 2.07310 D43 2.09567 0.00058 0.00117 0.02174 0.02347 2.11913 D44 -2.09295 0.00044 0.00132 0.01786 0.01967 -2.07328 D45 0.00109 0.00072 0.00101 0.02561 0.02726 0.02835 Item Value Threshold Converged? Maximum Force 0.076431 0.000450 NO RMS Force 0.011264 0.000300 NO Maximum Displacement 0.212846 0.001800 NO RMS Displacement 0.067768 0.001200 NO Predicted change in Energy=-6.868535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149304 -0.585265 -1.751020 2 6 0 1.172543 -0.509536 -0.590482 3 1 0 0.077796 -1.632036 -2.037411 4 1 0 -0.825441 -0.360776 -1.324004 5 6 0 0.812915 -1.428623 0.591996 6 1 0 2.159715 -0.772181 -0.968907 7 1 0 1.241097 0.520745 -0.243331 8 6 0 1.836114 -1.352889 1.752573 9 1 0 -0.174260 -1.165975 0.970408 10 1 0 0.744367 -2.458908 0.244849 11 1 0 2.810875 -1.577372 1.325599 12 1 0 1.907604 -0.306122 2.038984 13 6 0 0.493976 0.323055 -2.933211 14 1 0 0.639413 -0.225403 -3.861383 15 1 0 -0.276282 1.063465 -3.138042 16 1 0 1.413790 0.883267 -2.767020 17 6 0 1.491409 -2.261221 2.934754 18 1 0 0.571586 -2.821412 2.768552 19 1 0 2.261637 -3.001658 3.139588 20 1 0 1.345984 -1.712757 3.862927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549064 0.000000 3 H 1.087595 2.133560 0.000000 4 H 1.087597 2.133571 1.714902 0.000000 5 C 2.577083 1.540230 2.737802 2.737803 0.000000 6 H 2.165269 1.089356 2.493078 3.034222 2.163609 7 H 2.165271 1.089355 3.034215 2.493094 2.163596 8 C 3.963551 2.577107 4.187312 4.187301 1.549067 9 H 2.801443 2.163600 3.054131 2.517282 1.089354 10 H 2.801451 2.163599 2.517289 3.054138 1.089356 11 H 4.187340 2.737841 4.333883 4.660826 2.133575 12 H 4.187322 2.737843 4.660820 4.333845 2.133572 13 C 1.530170 2.577215 2.190444 2.190441 3.949327 14 H 2.196210 3.326221 2.370845 2.932987 4.616322 15 H 2.196193 3.326182 2.932999 2.370817 4.616280 16 H 2.188097 2.595268 2.940061 2.940084 4.121757 17 C 5.154275 3.949351 5.207361 5.207352 2.577225 18 H 5.060158 4.121775 4.975512 4.975483 2.595283 19 H 5.849697 4.616300 5.783282 6.035559 3.326178 20 H 5.849759 4.616350 6.035628 5.783356 3.326242 6 7 8 9 10 6 H 0.000000 7 H 1.744126 0.000000 8 C 2.801498 2.801461 0.000000 9 H 3.059976 2.514244 2.165253 0.000000 10 H 2.514251 3.059966 2.165275 1.744129 0.000000 11 H 2.517360 3.054151 1.087593 3.034211 2.493106 12 H 3.054206 2.517320 1.087596 2.493063 3.034226 13 C 2.798699 2.798701 5.154288 4.231074 4.231084 14 H 3.313111 3.742868 5.849771 4.989283 4.675543 15 H 3.742836 3.313056 5.849709 4.675486 4.989267 16 H 2.555411 2.555436 5.060185 4.548589 4.548584 17 C 4.231128 4.231102 1.530177 2.798692 2.798703 18 H 4.548637 4.548593 2.188105 2.555402 2.555453 19 H 4.675542 4.989285 2.196206 3.742816 3.313035 20 H 4.989335 4.675563 2.196208 3.313123 3.742883 11 12 13 14 15 11 H 0.000000 12 H 1.714904 0.000000 13 C 5.207408 5.207391 0.000000 14 H 5.783412 6.035657 1.087870 0.000000 15 H 6.035615 5.783314 1.087870 1.738648 0.000000 16 H 4.975553 4.975557 1.089731 1.739666 1.739675 17 C 2.190438 2.190443 6.488942 7.145484 7.145427 18 H 2.940096 2.940051 6.511819 7.120386 7.120323 19 H 2.370824 2.933016 7.145434 7.704077 7.897778 20 H 2.932963 2.370825 7.145484 7.897876 7.704072 16 17 18 19 20 16 H 0.000000 17 C 6.511840 0.000000 18 H 6.713904 1.089730 0.000000 19 H 7.120359 1.087867 1.739664 0.000000 20 H 7.120403 1.087873 1.739674 1.738650 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.903912 0.550026 -0.000003 2 6 0 -0.667803 -0.383586 0.000019 3 1 0 -1.797261 1.210536 0.857444 4 1 0 -1.797254 1.210527 -0.857458 5 6 0 0.667788 0.383554 0.000011 6 1 0 -0.713871 -1.034791 0.872090 7 1 0 -0.713850 -1.034810 -0.872036 8 6 0 1.903923 -0.550030 -0.000007 9 1 0 0.713842 1.034759 -0.872058 10 1 0 0.713842 1.034774 0.872071 11 1 0 1.797303 -1.210549 0.857434 12 1 0 1.797288 -1.210524 -0.857470 13 6 0 -3.238379 -0.198718 -0.000010 14 1 0 -3.851970 0.027768 0.869284 15 1 0 -3.851902 0.027714 -0.869364 16 1 0 -3.103326 -1.280049 0.000038 17 6 0 3.238379 0.198748 -0.000005 18 1 0 3.103306 1.280075 -0.000070 19 1 0 3.851908 -0.027644 0.869353 20 1 0 3.851970 -0.027751 -0.869298 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7175848 1.1161774 1.0776532 Standard basis: 3-21G (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted basis functions of A symmetry. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.0086690307 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 82 RedAO= T EigKep= 9.96D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000005 0.000000 0.002772 Ang= -0.32 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=6679250. 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) = -234.058149472 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 -0.004854257 -0.014349687 0.019421749 2 6 0.005432023 0.004589813 -0.001297789 3 1 0.002450930 0.002492794 -0.006152447 4 1 0.000343301 0.005461245 -0.004485906 5 6 -0.005431060 -0.004590035 0.001302639 6 1 -0.001567667 -0.000964821 0.000545708 7 1 -0.001211806 -0.001463417 0.000263874 8 6 0.004854904 0.014347073 -0.019419847 9 1 0.001565586 0.000963975 -0.000546570 10 1 0.001211870 0.001464294 -0.000263619 11 1 -0.000341187 -0.005460856 0.004484463 12 1 -0.002451623 -0.002493349 0.006150469 13 6 0.004029682 0.011188228 -0.014833134 14 1 -0.000921617 -0.002335116 0.003760339 15 1 -0.000583905 -0.002805942 0.003493816 16 1 -0.001959689 -0.002914857 0.002714880 17 6 -0.004032034 -0.011183831 0.014831607 18 1 0.001958276 0.002916027 -0.002714756 19 1 0.000586875 0.002805834 -0.003494168 20 1 0.000921399 0.002332630 -0.003761309 ------------------------------------------------------------------- Cartesian Forces: Max 0.019421749 RMS 0.006293650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744457 RMS 0.002326334 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.29D-02 DEPred=-6.87D-03 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2021D+00 Trust test= 1.87D+00 RLast= 4.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03384 0.03384 0.04249 0.04249 0.04727 Eigenvalues --- 0.04742 0.05564 0.05634 0.06772 0.06773 Eigenvalues --- 0.06851 0.06851 0.08349 0.08351 0.09144 Eigenvalues --- 0.09584 0.12229 0.12229 0.12646 0.12646 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.17297 0.21828 0.21907 0.21908 0.23305 Eigenvalues --- 0.28401 0.28521 0.28605 0.36926 0.37229 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37231 Eigenvalues --- 0.37231 0.37232 0.37232 0.37233 0.37234 Eigenvalues --- 0.37247 0.37570 0.44449 0.53925 RFO step: Lambda=-3.64373665D-03 EMin= 2.36835439D-03 Quartic linear search produced a step of -0.11586. Iteration 1 RMS(Cart)= 0.01653465 RMS(Int)= 0.00044770 Iteration 2 RMS(Cart)= 0.00039189 RMS(Int)= 0.00026460 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00026460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92731 -0.00179 -0.00016 -0.00419 -0.00435 2.92296 R2 2.05526 -0.00094 -0.00225 0.00113 -0.00113 2.05413 R3 2.05526 -0.00094 -0.00225 0.00112 -0.00113 2.05413 R4 2.89160 0.00574 -0.01794 0.04251 0.02457 2.91617 R5 2.91061 -0.00302 0.00099 -0.00961 -0.00862 2.90199 R6 2.05858 -0.00138 -0.00274 0.00051 -0.00222 2.05636 R7 2.05858 -0.00138 -0.00273 0.00051 -0.00222 2.05636 R8 2.92731 -0.00179 -0.00017 -0.00419 -0.00436 2.92296 R9 2.05858 -0.00138 -0.00273 0.00052 -0.00222 2.05636 R10 2.05858 -0.00138 -0.00273 0.00051 -0.00222 2.05636 R11 2.05525 -0.00094 -0.00225 0.00112 -0.00113 2.05413 R12 2.05526 -0.00094 -0.00225 0.00113 -0.00113 2.05413 R13 2.89162 0.00574 -0.01794 0.04250 0.02456 2.91618 R14 2.05578 -0.00215 -0.00233 -0.00168 -0.00400 2.05177 R15 2.05578 -0.00215 -0.00233 -0.00168 -0.00400 2.05177 R16 2.05929 -0.00274 -0.00284 -0.00261 -0.00545 2.05384 R17 2.05929 -0.00274 -0.00284 -0.00261 -0.00545 2.05384 R18 2.05577 -0.00215 -0.00232 -0.00168 -0.00400 2.05177 R19 2.05578 -0.00216 -0.00233 -0.00168 -0.00401 2.05178 A1 1.86269 0.00363 0.00232 0.02633 0.02817 1.89086 A2 1.86270 0.00362 0.00232 0.02632 0.02816 1.89086 A3 1.98341 -0.00188 -0.00296 -0.00896 -0.01176 1.97165 A4 1.81638 0.00240 0.00958 0.03361 0.04179 1.85817 A5 1.96351 -0.00341 -0.00504 -0.03437 -0.03932 1.92418 A6 1.96350 -0.00341 -0.00504 -0.03437 -0.03932 1.92418 A7 1.97335 -0.00234 -0.00342 -0.00834 -0.01176 1.96159 A8 1.90345 0.00079 -0.00031 0.00193 0.00161 1.90506 A9 1.90345 0.00079 -0.00031 0.00194 0.00161 1.90506 A10 1.91178 0.00029 -0.00091 -0.00243 -0.00332 1.90846 A11 1.91176 0.00030 -0.00090 -0.00241 -0.00330 1.90846 A12 1.85636 0.00033 0.00625 0.01051 0.01675 1.87312 A13 1.97337 -0.00235 -0.00344 -0.00834 -0.01178 1.96160 A14 1.91177 0.00030 -0.00090 -0.00242 -0.00331 1.90846 A15 1.91177 0.00030 -0.00090 -0.00242 -0.00331 1.90846 A16 1.90342 0.00080 -0.00030 0.00195 0.00163 1.90506 A17 1.90345 0.00079 -0.00031 0.00193 0.00160 1.90506 A18 1.85637 0.00033 0.00625 0.01051 0.01675 1.87312 A19 1.86270 0.00363 0.00231 0.02632 0.02816 1.89086 A20 1.86270 0.00363 0.00232 0.02632 0.02817 1.89086 A21 1.98341 -0.00188 -0.00295 -0.00898 -0.01177 1.97164 A22 1.81638 0.00240 0.00957 0.03361 0.04178 1.85817 A23 1.96349 -0.00341 -0.00504 -0.03436 -0.03931 1.92418 A24 1.96349 -0.00341 -0.00504 -0.03436 -0.03931 1.92418 A25 1.97144 -0.00375 -0.00322 -0.01575 -0.01908 1.95237 A26 1.97142 -0.00375 -0.00321 -0.01573 -0.01906 1.95236 A27 1.95786 -0.00302 -0.00134 -0.01309 -0.01454 1.94332 A28 1.85162 0.00419 0.00285 0.01778 0.02051 1.87213 A29 1.85090 0.00376 0.00282 0.01588 0.01859 1.86949 A30 1.85091 0.00375 0.00281 0.01587 0.01858 1.86949 A31 1.95786 -0.00302 -0.00134 -0.01309 -0.01454 1.94332 A32 1.97143 -0.00375 -0.00322 -0.01574 -0.01907 1.95236 A33 1.97143 -0.00375 -0.00321 -0.01574 -0.01907 1.95236 A34 1.85090 0.00376 0.00282 0.01588 0.01859 1.86949 A35 1.85091 0.00375 0.00282 0.01587 0.01859 1.86949 A36 1.85162 0.00419 0.00284 0.01778 0.02051 1.87213 D1 -0.96706 -0.00294 -0.00664 -0.03050 -0.03754 -1.00460 D2 1.16430 -0.00357 -0.01022 -0.03784 -0.04848 1.11582 D3 -3.09840 -0.00231 -0.00306 -0.02318 -0.02663 -3.12502 D4 0.96704 0.00294 0.00663 0.03047 0.03750 1.00454 D5 3.09839 0.00231 0.00305 0.02313 0.02656 3.12496 D6 -1.16430 0.00357 0.01021 0.03780 0.04841 -1.11589 D7 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D8 -1.01025 -0.00063 -0.00359 -0.00736 -0.01096 -1.02121 D9 1.01024 0.00063 0.00357 0.00731 0.01089 1.02113 D10 2.09082 0.00002 0.00044 -0.00003 0.00041 2.09122 D11 -2.09074 -0.00002 -0.00044 0.00004 -0.00039 -2.09114 D12 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D13 -0.02839 -0.00075 0.00316 -0.00187 0.00132 -0.02707 D14 2.07323 -0.00080 0.00228 -0.00180 0.00052 2.07376 D15 -2.11917 -0.00078 0.00272 -0.00183 0.00092 -2.11825 D16 -2.07315 0.00080 -0.00228 0.00180 -0.00052 -2.07368 D17 0.02847 0.00075 -0.00316 0.00187 -0.00132 0.02715 D18 2.11925 0.00078 -0.00272 0.00184 -0.00093 2.11833 D19 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D20 -1.01490 -0.00037 -0.00325 -0.00496 -0.00820 -1.02310 D21 1.01492 0.00037 0.00326 0.00495 0.00820 1.02312 D22 1.01494 0.00037 0.00325 0.00494 0.00819 1.02313 D23 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D24 -1.11176 0.00073 0.00651 0.00991 0.01641 -1.09535 D25 -1.01489 -0.00037 -0.00326 -0.00496 -0.00821 -1.02310 D26 1.11178 -0.00073 -0.00651 -0.00990 -0.01640 1.09538 D27 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14158 D28 -0.96705 -0.00294 -0.00662 -0.03044 -0.03747 -1.00451 D29 0.96706 0.00294 0.00664 0.03052 0.03756 1.00463 D30 -3.14158 0.00000 0.00001 0.00004 0.00005 -3.14153 D31 -3.09839 -0.00231 -0.00305 -0.02311 -0.02655 -3.12494 D32 -1.16428 0.00357 0.01022 0.03785 0.04848 -1.11580 D33 1.01026 0.00063 0.00359 0.00737 0.01097 1.02123 D34 1.16431 -0.00357 -0.01021 -0.03779 -0.04840 1.11591 D35 3.09842 0.00231 0.00306 0.02318 0.02663 3.12505 D36 -1.01023 -0.00063 -0.00357 -0.00731 -0.01089 -1.02111 D37 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D38 2.09070 0.00002 0.00044 -0.00004 0.00040 2.09109 D39 -2.09086 -0.00002 -0.00044 0.00003 -0.00041 -2.09127 D40 -2.11930 -0.00078 0.00272 -0.00184 0.00092 -2.11838 D41 -0.02852 -0.00075 0.00316 -0.00187 0.00133 -0.02720 D42 2.07310 -0.00080 0.00229 -0.00180 0.00053 2.07363 D43 2.11913 0.00078 -0.00272 0.00182 -0.00093 2.11820 D44 -2.07328 0.00080 -0.00228 0.00179 -0.00053 -2.07381 D45 0.02835 0.00075 -0.00316 0.00186 -0.00133 0.02702 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.002326 0.000300 NO Maximum Displacement 0.056229 0.001800 NO RMS Displacement 0.016480 0.001200 NO Predicted change in Energy=-1.966963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144643 -0.595170 -1.739292 2 6 0 1.173745 -0.510248 -0.587680 3 1 0 0.082882 -1.629700 -2.067161 4 1 0 -0.834381 -0.338705 -1.342678 5 6 0 0.811679 -1.427898 0.589224 6 1 0 2.157043 -0.781280 -0.966892 7 1 0 1.233714 0.518340 -0.237616 8 6 0 1.840768 -1.342975 1.740846 9 1 0 -0.171626 -1.156875 0.968426 10 1 0 0.751724 -2.456487 0.239159 11 1 0 2.819803 -1.599409 1.344241 12 1 0 1.902502 -0.308451 2.068739 13 6 0 0.495759 0.322209 -2.929464 14 1 0 0.637839 -0.241640 -3.846385 15 1 0 -0.283071 1.054588 -3.118937 16 1 0 1.414895 0.872734 -2.746862 17 6 0 1.489652 -2.260389 2.930995 18 1 0 0.570506 -2.810894 2.748385 19 1 0 2.268474 -2.992785 3.120433 20 1 0 1.347594 -1.696566 3.847936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546762 0.000000 3 H 1.086998 2.152212 0.000000 4 H 1.086998 2.152213 1.741526 0.000000 5 C 2.561319 1.535667 2.761928 2.761901 0.000000 6 H 2.163561 1.088180 2.496509 3.047246 2.156297 7 H 2.163564 1.088180 3.047249 2.496539 2.156298 8 C 3.943021 2.561325 4.203961 4.203938 1.546761 9 H 2.783392 2.156296 3.082714 2.539655 1.088180 10 H 2.783401 2.156296 2.539693 3.082684 1.088180 11 H 4.203945 2.761901 4.373708 4.707650 2.152215 12 H 4.203971 2.761950 4.707694 4.373695 2.152213 13 C 1.543171 2.576160 2.173472 2.173470 3.942567 14 H 2.192731 3.313383 2.323860 2.906098 4.594785 15 H 2.192729 3.313350 2.906123 2.323855 4.594743 16 H 2.187117 2.575434 2.915206 2.915229 4.097102 17 C 5.137469 3.942571 5.230520 5.230514 2.576157 18 H 5.022951 4.097097 4.982217 4.982191 2.575427 19 H 5.820321 4.594727 5.791886 6.049066 3.313328 20 H 5.820419 4.594808 6.049161 5.792001 3.313397 6 7 8 9 10 6 H 0.000000 7 H 1.753109 0.000000 8 C 2.783411 2.783401 0.000000 9 H 3.051103 2.497172 2.163561 0.000000 10 H 2.497159 3.051103 2.163559 1.753111 0.000000 11 H 2.539669 3.082663 1.086997 3.047248 2.496545 12 H 3.082760 2.539712 1.086998 2.496501 3.047246 13 C 2.798078 2.798051 5.137478 4.222160 4.222184 14 H 3.300103 3.735753 5.820406 4.967423 4.648677 15 H 3.735755 3.300031 5.820351 4.648604 4.967420 16 H 2.540638 2.540617 5.022973 4.521031 4.521043 17 C 4.222167 4.222196 1.543174 2.798083 2.798030 18 H 4.521031 4.521046 2.187119 2.540629 2.540602 19 H 4.648590 4.967416 2.192730 3.735744 3.299982 20 H 4.967447 4.648712 2.192733 3.300132 3.735748 11 12 13 14 15 11 H 0.000000 12 H 1.741525 0.000000 13 C 5.230521 5.230553 0.000000 14 H 5.791986 6.049176 1.085752 0.000000 15 H 6.049089 5.791941 1.085751 1.748560 0.000000 16 H 4.982206 4.982265 1.086845 1.747741 1.747741 17 C 2.173472 2.173475 6.480942 7.122768 7.122731 18 H 2.915245 2.915194 6.485360 7.077895 7.077854 19 H 2.323858 2.906139 7.122706 7.665789 7.862655 20 H 2.906085 2.323861 7.122796 7.862770 7.665849 16 17 18 19 20 16 H 0.000000 17 C 6.485376 0.000000 18 H 6.669321 1.086845 0.000000 19 H 7.077851 1.085750 1.747741 0.000000 20 H 7.077937 1.085753 1.747743 1.748561 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.891637 0.555473 0.000003 2 6 0 -0.664038 -0.385523 0.000019 3 1 0 -1.826336 1.202838 0.870761 4 1 0 -1.826326 1.202822 -0.870766 5 6 0 0.664037 0.385509 -0.000024 6 1 0 -0.707364 -1.028848 0.876599 7 1 0 -0.707386 -1.028914 -0.876511 8 6 0 1.891642 -0.555478 -0.000020 9 1 0 0.707356 1.028844 -0.876596 10 1 0 0.707387 1.028888 0.876514 11 1 0 1.826330 -1.202853 0.870728 12 1 0 1.826358 -1.202818 -0.870797 13 6 0 -3.233926 -0.205865 0.000000 14 1 0 -3.832814 0.030508 0.874253 15 1 0 -3.832764 0.030432 -0.874308 16 1 0 -3.078577 -1.281550 0.000052 17 6 0 3.233923 0.205880 0.000019 18 1 0 3.078557 1.281563 -0.000050 19 1 0 3.832733 -0.030398 0.874349 20 1 0 3.832843 -0.030496 -0.874212 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5922356 1.1218442 1.0829892 Standard basis: 3-21G (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted basis functions of A symmetry. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1921395898 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 82 RedAO= T EigKep= 9.85D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000610 Ang= 0.07 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=6679250. 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) = -234.060465676 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0016 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 -0.001597688 -0.004797561 0.006527217 2 6 -0.000079945 0.001359929 -0.002525057 3 1 0.000306257 0.001537615 -0.000144095 4 1 0.001273838 0.000175613 -0.000908546 5 6 0.000080798 -0.001360464 0.002524604 6 1 -0.000977815 0.000415035 0.000154846 7 1 -0.000043949 -0.000900055 -0.000583112 8 6 0.001596100 0.004797611 -0.006525409 9 1 0.000977917 -0.000415192 -0.000154631 10 1 0.000043349 0.000900135 0.000582908 11 1 -0.001273291 -0.000176054 0.000908101 12 1 -0.000306386 -0.001537658 0.000144053 13 6 0.002347466 0.005550054 -0.006918955 14 1 -0.000353745 -0.000233174 0.001559453 15 1 0.000343860 -0.001214499 0.001008538 16 1 -0.001021112 -0.001015564 0.000516680 17 6 -0.002347337 -0.005548179 0.006917918 18 1 0.001021168 0.001015894 -0.000516398 19 1 -0.000343369 0.001213917 -0.001008335 20 1 0.000353884 0.000232596 -0.001559779 ------------------------------------------------------------------- Cartesian Forces: Max 0.006918955 RMS 0.002417867 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 0.005091771 RMS 0.000997161 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.32D-03 DEPred=-1.97D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.4270D+00 5.9038D-01 Trust test= 1.18D+00 RLast= 1.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03482 0.03482 0.04353 0.04353 0.04768 Eigenvalues --- 0.04784 0.05442 0.05542 0.06938 0.06940 Eigenvalues --- 0.06996 0.06996 0.08188 0.08202 0.09026 Eigenvalues --- 0.09416 0.12121 0.12121 0.12537 0.12537 Eigenvalues --- 0.15129 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16063 0.21918 0.21931 0.22069 0.23195 Eigenvalues --- 0.28027 0.28521 0.29211 0.37044 0.37169 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37231 0.37231 0.37232 0.37233 0.37233 Eigenvalues --- 0.37236 0.37410 0.42702 0.53925 RFO step: Lambda=-3.17202755D-04 EMin= 2.36835439D-03 Quartic linear search produced a step of 0.23333. Iteration 1 RMS(Cart)= 0.00495719 RMS(Int)= 0.00009390 Iteration 2 RMS(Cart)= 0.00003121 RMS(Int)= 0.00008927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92296 -0.00209 -0.00101 -0.00869 -0.00971 2.91325 R2 2.05413 -0.00144 -0.00026 -0.00415 -0.00442 2.04971 R3 2.05413 -0.00144 -0.00026 -0.00415 -0.00442 2.04971 R4 2.91617 0.00509 0.00573 0.01462 0.02035 2.93652 R5 2.90199 0.00158 -0.00201 0.00809 0.00608 2.90807 R6 2.05636 -0.00104 -0.00052 -0.00251 -0.00303 2.05333 R7 2.05636 -0.00104 -0.00052 -0.00251 -0.00303 2.05333 R8 2.92296 -0.00209 -0.00102 -0.00869 -0.00971 2.91325 R9 2.05636 -0.00104 -0.00052 -0.00251 -0.00303 2.05333 R10 2.05636 -0.00104 -0.00052 -0.00251 -0.00303 2.05333 R11 2.05413 -0.00144 -0.00026 -0.00415 -0.00442 2.04971 R12 2.05413 -0.00144 -0.00026 -0.00415 -0.00442 2.04971 R13 2.91618 0.00509 0.00573 0.01462 0.02035 2.93653 R14 2.05177 -0.00124 -0.00093 -0.00306 -0.00399 2.04778 R15 2.05177 -0.00124 -0.00093 -0.00306 -0.00399 2.04778 R16 2.05384 -0.00129 -0.00127 -0.00290 -0.00417 2.04967 R17 2.05384 -0.00129 -0.00127 -0.00290 -0.00417 2.04967 R18 2.05177 -0.00124 -0.00093 -0.00306 -0.00399 2.04778 R19 2.05178 -0.00124 -0.00093 -0.00306 -0.00399 2.04778 A1 1.89086 0.00041 0.00657 -0.00019 0.00620 1.89706 A2 1.89086 0.00041 0.00657 -0.00018 0.00620 1.89706 A3 1.97165 -0.00047 -0.00274 -0.00150 -0.00422 1.96743 A4 1.85817 0.00015 0.00975 -0.00147 0.00785 1.86601 A5 1.92418 -0.00022 -0.00917 0.00164 -0.00750 1.91668 A6 1.92418 -0.00022 -0.00917 0.00164 -0.00750 1.91668 A7 1.96159 0.00041 -0.00274 0.00507 0.00232 1.96391 A8 1.90506 -0.00026 0.00038 -0.00300 -0.00264 1.90241 A9 1.90506 -0.00026 0.00038 -0.00300 -0.00265 1.90241 A10 1.90846 0.00004 -0.00077 0.00242 0.00164 1.91010 A11 1.90846 0.00004 -0.00077 0.00241 0.00164 1.91010 A12 1.87312 0.00002 0.00391 -0.00435 -0.00045 1.87266 A13 1.96160 0.00041 -0.00275 0.00507 0.00231 1.96391 A14 1.90846 0.00004 -0.00077 0.00241 0.00164 1.91010 A15 1.90846 0.00004 -0.00077 0.00241 0.00164 1.91010 A16 1.90506 -0.00026 0.00038 -0.00301 -0.00264 1.90241 A17 1.90506 -0.00026 0.00037 -0.00299 -0.00264 1.90242 A18 1.87312 0.00002 0.00391 -0.00435 -0.00046 1.87266 A19 1.89086 0.00041 0.00657 -0.00019 0.00619 1.89706 A20 1.89086 0.00041 0.00657 -0.00018 0.00620 1.89706 A21 1.97164 -0.00046 -0.00275 -0.00150 -0.00421 1.96742 A22 1.85817 0.00015 0.00975 -0.00147 0.00785 1.86601 A23 1.92418 -0.00022 -0.00917 0.00164 -0.00750 1.91668 A24 1.92418 -0.00022 -0.00917 0.00164 -0.00750 1.91668 A25 1.95237 -0.00103 -0.00445 -0.00501 -0.00953 1.94283 A26 1.95236 -0.00103 -0.00445 -0.00501 -0.00953 1.94283 A27 1.94332 -0.00068 -0.00339 -0.00290 -0.00635 1.93697 A28 1.87213 0.00108 0.00479 0.00481 0.00951 1.88164 A29 1.86949 0.00094 0.00434 0.00456 0.00885 1.87834 A30 1.86949 0.00094 0.00434 0.00456 0.00885 1.87834 A31 1.94332 -0.00068 -0.00339 -0.00290 -0.00635 1.93697 A32 1.95236 -0.00103 -0.00445 -0.00501 -0.00953 1.94283 A33 1.95236 -0.00103 -0.00445 -0.00501 -0.00953 1.94283 A34 1.86949 0.00094 0.00434 0.00456 0.00885 1.87834 A35 1.86949 0.00094 0.00434 0.00456 0.00884 1.87834 A36 1.87213 0.00108 0.00479 0.00481 0.00951 1.88164 D1 -1.00460 -0.00030 -0.00876 0.00100 -0.00789 -1.01249 D2 1.11582 -0.00016 -0.01131 0.00532 -0.00613 1.10969 D3 -3.12502 -0.00044 -0.00621 -0.00331 -0.00965 -3.13468 D4 1.00454 0.00030 0.00875 -0.00092 0.00796 1.01250 D5 3.12496 0.00044 0.00620 0.00340 0.00972 3.13468 D6 -1.11589 0.00016 0.01130 -0.00523 0.00620 -1.10969 D7 3.14156 0.00000 -0.00001 0.00004 0.00004 -3.14159 D8 -1.02121 0.00014 -0.00256 0.00436 0.00180 -1.01941 D9 1.02113 -0.00014 0.00254 -0.00427 -0.00172 1.01941 D10 2.09122 0.00003 0.00009 0.00042 0.00051 2.09173 D11 -2.09114 -0.00003 -0.00009 -0.00041 -0.00050 -2.09163 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D13 -0.02707 -0.00002 0.00031 0.00051 0.00081 -0.02626 D14 2.07376 -0.00007 0.00012 -0.00032 -0.00019 2.07357 D15 -2.11825 -0.00004 0.00022 0.00010 0.00031 -2.11794 D16 -2.07368 0.00007 -0.00012 0.00033 0.00020 -2.07347 D17 0.02715 0.00002 -0.00031 -0.00050 -0.00080 0.02635 D18 2.11833 0.00004 -0.00022 -0.00009 -0.00030 2.11803 D19 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.02310 -0.00003 -0.00191 0.00123 -0.00068 -1.02378 D21 1.02312 0.00003 0.00191 -0.00124 0.00067 1.02379 D22 1.02313 0.00003 0.00191 -0.00124 0.00067 1.02379 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 -1.09535 0.00006 0.00383 -0.00248 0.00133 -1.09402 D25 -1.02310 -0.00003 -0.00192 0.00123 -0.00068 -1.02378 D26 1.09538 -0.00006 -0.00383 0.00246 -0.00135 1.09403 D27 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D28 -1.00451 -0.00030 -0.00874 0.00089 -0.00799 -1.01250 D29 1.00463 0.00030 0.00876 -0.00103 0.00787 1.01249 D30 -3.14153 0.00000 0.00001 -0.00007 -0.00006 3.14159 D31 -3.12494 -0.00044 -0.00619 -0.00342 -0.00974 -3.13468 D32 -1.11580 0.00016 0.01131 -0.00534 0.00611 -1.10969 D33 1.02123 -0.00014 0.00256 -0.00438 -0.00182 1.01941 D34 1.11591 -0.00016 -0.01129 0.00521 -0.00622 1.10969 D35 3.12505 0.00044 0.00621 0.00329 0.00963 3.13468 D36 -1.02111 0.00014 -0.00254 0.00425 0.00171 -1.01941 D37 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D38 2.09109 0.00003 0.00009 0.00040 0.00049 2.09158 D39 -2.09127 -0.00003 -0.00009 -0.00043 -0.00051 -2.09178 D40 -2.11838 -0.00004 0.00022 0.00008 0.00029 -2.11808 D41 -0.02720 -0.00002 0.00031 0.00050 0.00079 -0.02640 D42 2.07363 -0.00007 0.00012 -0.00033 -0.00021 2.07342 D43 2.11820 0.00004 -0.00022 -0.00010 -0.00031 2.11789 D44 -2.07381 0.00007 -0.00012 0.00032 0.00019 -2.07362 D45 0.02702 0.00002 -0.00031 -0.00052 -0.00081 0.02620 Item Value Threshold Converged? Maximum Force 0.005092 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.015753 0.001800 NO RMS Displacement 0.004956 0.001200 NO Predicted change in Energy=-2.417438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143068 -0.597902 -1.736398 2 6 0 1.170951 -0.510465 -0.590791 3 1 0 0.083276 -1.627613 -2.071969 4 1 0 -0.834696 -0.335628 -1.346938 5 6 0 0.814469 -1.427696 0.592331 6 1 0 2.151538 -0.779182 -0.974052 7 1 0 1.229681 0.518266 -0.245953 8 6 0 1.842346 -1.340255 1.737943 9 1 0 -0.166120 -1.158981 0.975589 10 1 0 0.755742 -2.456426 0.247492 11 1 0 2.820113 -1.602524 1.348487 12 1 0 1.902132 -0.310544 2.073517 13 6 0 0.498563 0.326605 -2.933746 14 1 0 0.638539 -0.244209 -3.844159 15 1 0 -0.283785 1.054020 -3.115600 16 1 0 1.416542 0.872240 -2.743902 17 6 0 1.486848 -2.264767 2.935288 18 1 0 0.568845 -2.810365 2.745458 19 1 0 2.269175 -2.992213 3.117110 20 1 0 1.346917 -1.693963 3.845714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541624 0.000000 3 H 1.084661 2.150569 0.000000 4 H 1.084661 2.150569 1.742862 0.000000 5 C 2.561702 1.538886 2.770037 2.770040 0.000000 6 H 2.155919 1.086577 2.490575 3.041936 2.159139 7 H 2.155919 1.086577 3.041936 2.490574 2.159140 8 C 3.938233 2.561703 4.206225 4.206224 1.541624 9 H 2.786626 2.159138 3.093449 2.553241 1.086577 10 H 2.786629 2.159139 2.553241 3.093459 1.086577 11 H 4.206228 2.770041 4.380688 4.714655 2.150568 12 H 4.206226 2.770042 4.714654 4.380682 2.150570 13 C 1.553941 2.577252 2.175797 2.175797 3.951024 14 H 2.193912 3.307380 2.315769 2.900843 4.595002 15 H 2.193912 3.307345 2.900872 2.315770 4.594979 16 H 2.190460 2.570617 2.911762 2.911791 4.096663 17 C 5.138953 3.951025 5.239141 5.239142 2.577252 18 H 5.016305 4.096661 4.984203 4.984171 2.570615 19 H 5.814602 4.594964 5.793688 6.051379 3.307324 20 H 5.814686 4.595020 6.051459 5.793802 3.307400 6 7 8 9 10 6 H 0.000000 7 H 1.750234 0.000000 8 C 2.786632 2.786628 0.000000 9 H 3.052358 2.500716 2.155917 0.000000 10 H 2.500712 3.052359 2.155920 1.750234 0.000000 11 H 2.553248 3.093454 1.084660 3.041935 2.490575 12 H 3.093461 2.553244 1.084661 2.490574 3.041938 13 C 2.792041 2.792043 5.138954 4.234581 4.234582 14 H 3.288294 3.725306 5.814665 4.971344 4.652876 15 H 3.725272 3.288235 5.814625 4.652854 4.971342 16 H 2.529779 2.529815 5.016310 4.523858 4.523838 17 C 4.234586 4.234584 1.553943 2.792040 2.792042 18 H 4.523867 4.523829 2.190461 2.529759 2.529829 19 H 4.652843 4.971337 2.193912 3.725253 3.288199 20 H 4.971356 4.652895 2.193914 3.288328 3.725324 11 12 13 14 15 11 H 0.000000 12 H 1.742862 0.000000 13 C 5.239146 5.239146 0.000000 14 H 5.793778 6.051443 1.083639 0.000000 15 H 6.051403 5.793721 1.083639 1.751250 0.000000 16 H 4.984186 4.984205 1.084639 1.749947 1.749947 17 C 2.175798 2.175798 6.491339 7.124829 7.124797 18 H 2.911806 2.911746 6.488365 7.071992 7.071948 19 H 2.315770 2.900889 7.124779 7.659619 7.857243 20 H 2.900829 2.315770 7.124849 7.857336 7.659666 16 17 18 19 20 16 H 0.000000 17 C 6.488370 0.000000 18 H 6.664326 1.084639 0.000000 19 H 7.071947 1.083638 1.749947 0.000000 20 H 7.072006 1.083639 1.749946 1.751250 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.888016 0.559298 -0.000003 2 6 0 -0.667585 -0.382590 0.000001 3 1 0 -1.830682 1.202581 0.871426 4 1 0 -1.830682 1.202575 -0.871436 5 6 0 0.667584 0.382586 0.000003 6 1 0 -0.716362 -1.024803 0.875119 7 1 0 -0.716360 -1.024807 -0.875115 8 6 0 1.888017 -0.559299 -0.000001 9 1 0 0.716359 1.024803 -0.875113 10 1 0 0.716359 1.024800 0.875121 11 1 0 1.830686 -1.202581 0.871428 12 1 0 1.830685 -1.202577 -0.871434 13 6 0 -3.238958 -0.208613 0.000000 14 1 0 -3.829695 0.033515 0.875602 15 1 0 -3.829655 0.033438 -0.875649 16 1 0 -3.076113 -1.280958 0.000052 17 6 0 3.238958 0.208617 0.000000 18 1 0 3.076107 1.280961 -0.000098 19 1 0 3.829632 -0.033398 0.875674 20 1 0 3.829718 -0.033543 -0.875577 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5747704 1.1204532 1.0816154 Standard basis: 3-21G (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted basis functions of A symmetry. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1238475458 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 82 RedAO= T EigKep= 9.85D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000221 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=6679190. 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) = -234.060720150 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0015 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 -0.000417844 -0.000723133 0.000759253 2 6 -0.000340810 0.000015873 -0.000460301 3 1 -0.000187109 -0.000046090 0.000088611 4 1 -0.000080453 -0.000196363 0.000004115 5 6 0.000340892 -0.000015823 0.000460284 6 1 0.000192878 -0.000097234 0.000315857 7 1 0.000148331 -0.000034581 0.000351273 8 6 0.000417537 0.000722764 -0.000758687 9 1 -0.000193034 0.000097259 -0.000315931 10 1 -0.000148307 0.000034602 -0.000351069 11 1 0.000080787 0.000196443 -0.000003991 12 1 0.000186872 0.000046011 -0.000088812 13 6 0.000343819 0.000740509 -0.000884289 14 1 -0.000015624 0.000113045 -0.000014427 15 1 0.000075050 -0.000014191 -0.000085789 16 1 -0.000056982 -0.000023831 -0.000030038 17 6 -0.000343543 -0.000740089 0.000883600 18 1 0.000056868 0.000023821 0.000030178 19 1 -0.000075177 0.000013957 0.000085709 20 1 0.000015850 -0.000112946 0.000014455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884289 RMS 0.000339762 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 0.001346138 RMS 0.000224805 Search for a local minimum. Step number 5 out of a maximum of 110 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 2 3 4 5 DE= -2.54D-04 DEPred=-2.42D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 1.4270D+00 1.7983D-01 Trust test= 1.05D+00 RLast= 5.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03470 0.03470 0.04383 0.04383 0.04765 Eigenvalues --- 0.04777 0.05527 0.05563 0.07022 0.07023 Eigenvalues --- 0.07063 0.07063 0.08225 0.08258 0.08996 Eigenvalues --- 0.09271 0.12138 0.12138 0.12502 0.12502 Eigenvalues --- 0.14925 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.21931 0.21933 0.22036 0.22724 Eigenvalues --- 0.27924 0.28521 0.29690 0.36362 0.37229 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37231 Eigenvalues --- 0.37231 0.37232 0.37233 0.37233 0.37235 Eigenvalues --- 0.37293 0.37722 0.40979 0.53925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03345176D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04999 -0.04999 Iteration 1 RMS(Cart)= 0.00157979 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91325 0.00036 -0.00049 0.00108 0.00060 2.91384 R2 2.04971 0.00003 -0.00022 0.00010 -0.00012 2.04959 R3 2.04971 0.00003 -0.00022 0.00010 -0.00012 2.04959 R4 2.93652 0.00135 0.00102 0.00363 0.00464 2.94117 R5 2.90807 -0.00027 0.00030 -0.00124 -0.00094 2.90714 R6 2.05333 0.00009 -0.00015 0.00030 0.00014 2.05348 R7 2.05333 0.00009 -0.00015 0.00030 0.00014 2.05348 R8 2.91325 0.00036 -0.00049 0.00108 0.00060 2.91384 R9 2.05333 0.00009 -0.00015 0.00030 0.00014 2.05348 R10 2.05333 0.00009 -0.00015 0.00030 0.00014 2.05348 R11 2.04971 0.00003 -0.00022 0.00010 -0.00012 2.04959 R12 2.04971 0.00003 -0.00022 0.00010 -0.00012 2.04959 R13 2.93653 0.00135 0.00102 0.00363 0.00464 2.94117 R14 2.04778 -0.00005 -0.00020 -0.00017 -0.00037 2.04741 R15 2.04778 -0.00005 -0.00020 -0.00017 -0.00037 2.04741 R16 2.04967 -0.00007 -0.00021 -0.00020 -0.00041 2.04926 R17 2.04967 -0.00007 -0.00021 -0.00020 -0.00041 2.04926 R18 2.04778 -0.00005 -0.00020 -0.00017 -0.00037 2.04741 R19 2.04778 -0.00005 -0.00020 -0.00017 -0.00037 2.04741 A1 1.89706 0.00006 0.00031 0.00077 0.00108 1.89814 A2 1.89706 0.00006 0.00031 0.00077 0.00108 1.89814 A3 1.96743 -0.00019 -0.00021 -0.00090 -0.00111 1.96631 A4 1.86601 -0.00014 0.00039 -0.00153 -0.00114 1.86487 A5 1.91668 0.00011 -0.00038 0.00043 0.00005 1.91673 A6 1.91668 0.00011 -0.00037 0.00042 0.00005 1.91673 A7 1.96391 0.00002 0.00012 0.00004 0.00016 1.96406 A8 1.90241 0.00022 -0.00013 0.00297 0.00283 1.90525 A9 1.90241 0.00022 -0.00013 0.00297 0.00284 1.90525 A10 1.91010 -0.00022 0.00008 -0.00270 -0.00262 1.90748 A11 1.91010 -0.00022 0.00008 -0.00270 -0.00262 1.90748 A12 1.87266 -0.00002 -0.00002 -0.00056 -0.00060 1.87206 A13 1.96391 0.00002 0.00012 0.00004 0.00016 1.96406 A14 1.91010 -0.00022 0.00008 -0.00270 -0.00262 1.90748 A15 1.91010 -0.00022 0.00008 -0.00270 -0.00262 1.90748 A16 1.90241 0.00022 -0.00013 0.00297 0.00284 1.90525 A17 1.90242 0.00022 -0.00013 0.00297 0.00283 1.90525 A18 1.87266 -0.00002 -0.00002 -0.00056 -0.00060 1.87206 A19 1.89706 0.00006 0.00031 0.00077 0.00108 1.89814 A20 1.89706 0.00006 0.00031 0.00077 0.00108 1.89814 A21 1.96742 -0.00019 -0.00021 -0.00090 -0.00111 1.96631 A22 1.86601 -0.00014 0.00039 -0.00153 -0.00114 1.86487 A23 1.91668 0.00011 -0.00037 0.00042 0.00005 1.91673 A24 1.91668 0.00011 -0.00038 0.00043 0.00005 1.91673 A25 1.94283 0.00011 -0.00048 0.00031 -0.00017 1.94266 A26 1.94283 0.00011 -0.00048 0.00031 -0.00017 1.94266 A27 1.93697 -0.00001 -0.00032 -0.00053 -0.00085 1.93612 A28 1.88164 -0.00012 0.00048 -0.00032 0.00015 1.88179 A29 1.87834 -0.00005 0.00044 0.00011 0.00056 1.87889 A30 1.87834 -0.00005 0.00044 0.00011 0.00056 1.87889 A31 1.93697 -0.00001 -0.00032 -0.00053 -0.00085 1.93612 A32 1.94283 0.00011 -0.00048 0.00031 -0.00017 1.94266 A33 1.94283 0.00011 -0.00048 0.00031 -0.00017 1.94266 A34 1.87834 -0.00005 0.00044 0.00011 0.00055 1.87889 A35 1.87834 -0.00005 0.00044 0.00011 0.00056 1.87889 A36 1.88164 -0.00012 0.00048 -0.00032 0.00015 1.88179 D1 -1.01249 0.00005 -0.00039 0.00048 0.00008 -1.01241 D2 1.10969 -0.00006 -0.00031 -0.00085 -0.00115 1.10854 D3 -3.13468 0.00016 -0.00048 0.00180 0.00132 -3.13336 D4 1.01250 -0.00005 0.00040 -0.00050 -0.00010 1.01240 D5 3.13468 -0.00016 0.00049 -0.00182 -0.00134 3.13334 D6 -1.10969 0.00006 0.00031 0.00082 0.00114 -1.10855 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 -1.01941 -0.00011 0.00009 -0.00134 -0.00125 -1.02065 D9 1.01941 0.00011 -0.00009 0.00131 0.00123 1.02064 D10 2.09173 0.00000 0.00003 0.00000 0.00003 2.09175 D11 -2.09163 0.00000 -0.00002 0.00001 -0.00001 -2.09165 D12 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D13 -0.02626 -0.00002 0.00004 -0.00068 -0.00064 -0.02690 D14 2.07357 -0.00002 -0.00001 -0.00067 -0.00068 2.07289 D15 -2.11794 -0.00002 0.00002 -0.00068 -0.00066 -2.11860 D16 -2.07347 0.00002 0.00001 0.00068 0.00069 -2.07278 D17 0.02635 0.00002 -0.00004 0.00069 0.00065 0.02700 D18 2.11803 0.00002 -0.00001 0.00068 0.00067 2.11870 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -1.02378 0.00014 -0.00003 0.00190 0.00187 -1.02192 D21 1.02379 -0.00014 0.00003 -0.00191 -0.00187 1.02191 D22 1.02379 -0.00014 0.00003 -0.00191 -0.00188 1.02191 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.09402 -0.00028 0.00007 -0.00382 -0.00375 -1.09776 D25 -1.02378 0.00014 -0.00003 0.00190 0.00186 -1.02192 D26 1.09403 0.00028 -0.00007 0.00381 0.00374 1.09776 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.01250 0.00005 -0.00040 0.00051 0.00011 -1.01239 D29 1.01249 -0.00005 0.00039 -0.00047 -0.00008 1.01242 D30 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D31 -3.13468 0.00016 -0.00049 0.00183 0.00134 -3.13334 D32 -1.10969 0.00006 0.00031 0.00085 0.00116 -1.10853 D33 1.01941 0.00011 -0.00009 0.00134 0.00125 1.02066 D34 1.10969 -0.00006 -0.00031 -0.00082 -0.00113 1.10856 D35 3.13468 -0.00016 0.00048 -0.00180 -0.00132 3.13336 D36 -1.01941 -0.00011 0.00009 -0.00131 -0.00122 -1.02063 D37 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D38 2.09158 0.00000 0.00002 -0.00002 0.00001 2.09159 D39 -2.09178 0.00000 -0.00003 -0.00001 -0.00003 -2.09181 D40 -2.11808 -0.00002 0.00001 -0.00069 -0.00067 -2.11876 D41 -0.02640 -0.00002 0.00004 -0.00069 -0.00066 -0.02706 D42 2.07342 -0.00002 -0.00001 -0.00068 -0.00069 2.07273 D43 2.11789 0.00002 -0.00002 0.00067 0.00066 2.11854 D44 -2.07362 0.00002 0.00001 0.00067 0.00068 -2.07294 D45 0.02620 0.00002 -0.00004 0.00068 0.00064 0.02684 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.004946 0.001800 NO RMS Displacement 0.001580 0.001200 NO Predicted change in Energy=-1.194544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141833 -0.598876 -1.736241 2 6 0 1.170414 -0.510795 -0.590885 3 1 0 0.081286 -1.628356 -2.072174 4 1 0 -0.836249 -0.337000 -1.347495 5 6 0 0.814998 -1.427360 0.592429 6 1 0 2.151958 -0.780179 -0.971435 7 1 0 1.230241 0.517080 -0.243454 8 6 0 1.843579 -1.339281 1.737785 9 1 0 -0.166546 -1.157976 0.972980 10 1 0 0.755170 -2.455235 0.244998 11 1 0 2.821662 -1.601151 1.349037 12 1 0 1.904123 -0.309802 2.073724 13 6 0 0.498537 0.327343 -2.935099 14 1 0 0.638653 -0.243306 -3.845362 15 1 0 -0.283557 1.054759 -3.116888 16 1 0 1.416446 0.872214 -2.743978 17 6 0 1.486881 -2.265509 2.936638 18 1 0 0.568943 -2.810340 2.745539 19 1 0 2.268951 -2.992960 3.118385 20 1 0 1.346819 -1.694872 3.846917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541940 0.000000 3 H 1.084595 2.151595 0.000000 4 H 1.084595 2.151594 1.742019 0.000000 5 C 2.561688 1.538390 2.771073 2.771066 0.000000 6 H 2.158333 1.086653 2.493735 3.044209 2.156844 7 H 2.158334 1.086653 3.044210 2.493740 2.156843 8 C 3.938655 2.561688 4.207735 4.207731 1.541940 9 H 2.783446 2.156844 3.091220 2.550903 1.086653 10 H 2.783444 2.156843 2.550908 3.091207 1.086653 11 H 4.207729 2.771063 4.383502 4.716955 2.151594 12 H 4.207739 2.771077 4.716968 4.383504 2.151595 13 C 1.556399 2.578611 2.177957 2.177956 3.952541 14 H 2.195826 3.308465 2.318021 2.902319 4.596420 15 H 2.195826 3.308426 2.902352 2.318020 4.596387 16 H 2.191867 2.570809 2.913216 2.913246 4.096510 17 C 5.140294 3.952542 5.241170 5.241171 2.578611 18 H 5.015910 4.096511 4.984502 4.984466 2.570809 19 H 5.815812 4.596370 5.795682 6.053138 3.308404 20 H 5.815915 4.596439 6.053234 5.795819 3.308488 6 7 8 9 10 6 H 0.000000 7 H 1.749970 0.000000 8 C 2.783445 2.783445 0.000000 9 H 3.049416 2.497306 2.158333 0.000000 10 H 2.497306 3.049414 2.158333 1.749970 0.000000 11 H 2.550899 3.091205 1.084595 3.044209 2.493742 12 H 3.091224 2.550914 1.084595 2.493733 3.044210 13 C 2.795779 2.795773 5.140294 4.233389 4.233392 14 H 3.292079 3.728526 5.815887 4.970049 4.651586 15 H 3.728498 3.292007 5.815840 4.651549 4.970039 16 H 2.532448 2.532472 5.015911 4.521428 4.521414 17 C 4.233387 4.233396 1.556400 2.795783 2.795769 18 H 4.521436 4.521406 2.191867 2.532433 2.532487 19 H 4.651528 4.970036 2.195826 3.728482 3.291966 20 H 4.970053 4.651608 2.195827 3.292119 3.728542 11 12 13 14 15 11 H 0.000000 12 H 1.742020 0.000000 13 C 5.241165 5.241176 0.000000 14 H 5.795779 6.053215 1.083445 0.000000 15 H 6.053158 5.795724 1.083445 1.751034 0.000000 16 H 4.984470 4.984500 1.084422 1.749970 1.749970 17 C 2.177955 2.177958 6.494382 7.127715 7.127679 18 H 2.913263 2.913200 6.489966 7.073508 7.073458 19 H 2.318020 2.902371 7.127654 7.662392 7.859896 20 H 2.902301 2.318021 7.127740 7.860007 7.662453 16 17 18 19 20 16 H 0.000000 17 C 6.489967 0.000000 18 H 6.664403 1.084422 0.000000 19 H 7.073447 1.083445 1.749970 0.000000 20 H 7.073520 1.083444 1.749970 1.751034 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.887868 0.560538 0.000001 2 6 0 -0.667595 -0.382071 0.000003 3 1 0 -1.831213 1.204341 0.871010 4 1 0 -1.831213 1.204337 -0.871010 5 6 0 0.667595 0.382070 -0.000009 6 1 0 -0.713361 -1.024808 0.874994 7 1 0 -0.713368 -1.024822 -0.874977 8 6 0 1.887868 -0.560539 -0.000005 9 1 0 0.713362 1.024807 -0.874999 10 1 0 0.713367 1.024821 0.874971 11 1 0 1.831209 -1.204341 0.871003 12 1 0 1.831218 -1.204337 -0.871016 13 6 0 -3.240425 -0.209506 0.000001 14 1 0 -3.831099 0.032309 0.875491 15 1 0 -3.831052 0.032228 -0.875542 16 1 0 -3.075975 -1.281385 0.000055 17 6 0 3.240425 0.209507 0.000007 18 1 0 3.075974 1.281386 -0.000102 19 1 0 3.831022 -0.032188 0.875582 20 1 0 3.831129 -0.032348 -0.875452 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5549506 1.1198511 1.0809236 Standard basis: 3-21G (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted basis functions of A symmetry. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.0459579979 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 82 RedAO= T EigKep= 9.86D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6679190. 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) = -234.060730477 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0015 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 0.000167442 0.000096852 0.000039714 2 6 0.000035662 0.000086418 -0.000108088 3 1 0.000020311 -0.000073437 0.000047070 4 1 -0.000027903 -0.000006136 0.000084753 5 6 -0.000035525 -0.000086639 0.000107934 6 1 0.000010682 0.000027439 -0.000124477 7 1 -0.000028339 0.000082513 -0.000093721 8 6 -0.000167543 -0.000097087 -0.000039402 9 1 -0.000010642 -0.000027447 0.000124501 10 1 0.000028300 -0.000082531 0.000093680 11 1 0.000027939 0.000006309 -0.000084678 12 1 -0.000020456 0.000073475 -0.000047050 13 6 0.000003781 -0.000004821 0.000013132 14 1 0.000009479 0.000000350 -0.000079003 15 1 -0.000029984 0.000056309 -0.000047414 16 1 0.000024750 0.000025858 -0.000015205 17 6 -0.000003674 0.000005105 -0.000013414 18 1 -0.000024875 -0.000025711 0.000015290 19 1 0.000029867 -0.000056435 0.000047274 20 1 -0.000009271 -0.000000384 0.000079106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167543 RMS 0.000063927 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 0.000434390 RMS 0.000068733 Search for a local minimum. Step number 6 out of a maximum of 110 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 2 3 4 5 6 DE= -1.03D-05 DEPred=-1.19D-05 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.4270D+00 4.0752D-02 Trust test= 8.65D-01 RLast= 1.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03467 0.03467 0.04385 0.04385 0.04764 Eigenvalues --- 0.04787 0.05524 0.05567 0.07024 0.07025 Eigenvalues --- 0.07068 0.07068 0.08227 0.08991 0.09154 Eigenvalues --- 0.09767 0.12140 0.12140 0.12497 0.12497 Eigenvalues --- 0.14737 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.21927 0.21932 0.22179 0.22376 Eigenvalues --- 0.27810 0.28521 0.31900 0.35411 0.37229 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37231 Eigenvalues --- 0.37231 0.37232 0.37233 0.37233 0.37247 Eigenvalues --- 0.37290 0.37647 0.37888 0.53925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.00650958D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86907 0.14530 -0.01437 Iteration 1 RMS(Cart)= 0.00052159 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91384 -0.00015 -0.00022 -0.00016 -0.00038 2.91346 R2 2.04959 0.00005 -0.00005 0.00021 0.00016 2.04975 R3 2.04959 0.00005 -0.00005 0.00021 0.00016 2.04975 R4 2.94117 0.00015 -0.00032 0.00065 0.00034 2.94151 R5 2.90714 0.00043 0.00021 0.00093 0.00114 2.90827 R6 2.05348 0.00005 -0.00006 0.00020 0.00014 2.05362 R7 2.05348 0.00005 -0.00006 0.00020 0.00014 2.05362 R8 2.91384 -0.00015 -0.00022 -0.00016 -0.00038 2.91346 R9 2.05348 0.00005 -0.00006 0.00020 0.00014 2.05362 R10 2.05348 0.00005 -0.00006 0.00020 0.00014 2.05362 R11 2.04959 0.00005 -0.00005 0.00021 0.00016 2.04975 R12 2.04959 0.00005 -0.00005 0.00021 0.00016 2.04975 R13 2.94117 0.00015 -0.00032 0.00065 0.00034 2.94151 R14 2.04741 0.00007 -0.00001 0.00017 0.00016 2.04757 R15 2.04741 0.00007 -0.00001 0.00017 0.00016 2.04757 R16 2.04926 0.00003 -0.00001 0.00008 0.00007 2.04933 R17 2.04926 0.00003 -0.00001 0.00008 0.00007 2.04933 R18 2.04741 0.00007 -0.00001 0.00017 0.00016 2.04757 R19 2.04741 0.00007 -0.00001 0.00017 0.00016 2.04757 A1 1.89814 -0.00008 -0.00005 -0.00028 -0.00034 1.89780 A2 1.89814 -0.00008 -0.00005 -0.00028 -0.00033 1.89780 A3 1.96631 0.00011 0.00008 0.00023 0.00032 1.96663 A4 1.86487 0.00002 0.00026 -0.00032 -0.00006 1.86481 A5 1.91673 0.00001 -0.00011 0.00031 0.00019 1.91693 A6 1.91673 0.00001 -0.00011 0.00031 0.00019 1.91692 A7 1.96406 0.00000 0.00001 -0.00013 -0.00012 1.96395 A8 1.90525 -0.00007 -0.00041 -0.00013 -0.00054 1.90471 A9 1.90525 -0.00007 -0.00041 -0.00013 -0.00054 1.90471 A10 1.90748 0.00007 0.00037 0.00024 0.00060 1.90808 A11 1.90748 0.00007 0.00037 0.00024 0.00060 1.90808 A12 1.87206 0.00000 0.00007 -0.00008 0.00000 1.87206 A13 1.96406 0.00000 0.00001 -0.00013 -0.00012 1.96395 A14 1.90748 0.00007 0.00037 0.00024 0.00060 1.90808 A15 1.90748 0.00007 0.00037 0.00024 0.00061 1.90808 A16 1.90525 -0.00007 -0.00041 -0.00013 -0.00054 1.90471 A17 1.90525 -0.00007 -0.00041 -0.00013 -0.00054 1.90471 A18 1.87206 0.00000 0.00007 -0.00008 0.00000 1.87206 A19 1.89814 -0.00008 -0.00005 -0.00028 -0.00034 1.89780 A20 1.89814 -0.00008 -0.00005 -0.00028 -0.00033 1.89781 A21 1.96631 0.00011 0.00008 0.00023 0.00032 1.96663 A22 1.86487 0.00002 0.00026 -0.00032 -0.00006 1.86481 A23 1.91673 0.00001 -0.00011 0.00031 0.00019 1.91692 A24 1.91673 0.00001 -0.00011 0.00031 0.00019 1.91693 A25 1.94266 0.00004 -0.00011 0.00030 0.00019 1.94285 A26 1.94266 0.00004 -0.00011 0.00030 0.00019 1.94285 A27 1.93612 0.00001 0.00002 -0.00005 -0.00003 1.93609 A28 1.88179 -0.00005 0.00012 -0.00031 -0.00020 1.88160 A29 1.87889 -0.00003 0.00005 -0.00014 -0.00009 1.87881 A30 1.87889 -0.00003 0.00005 -0.00014 -0.00009 1.87881 A31 1.93612 0.00001 0.00002 -0.00005 -0.00003 1.93609 A32 1.94266 0.00004 -0.00011 0.00030 0.00019 1.94285 A33 1.94266 0.00004 -0.00011 0.00030 0.00019 1.94285 A34 1.87889 -0.00003 0.00005 -0.00014 -0.00009 1.87881 A35 1.87889 -0.00003 0.00005 -0.00014 -0.00009 1.87881 A36 1.88179 -0.00005 0.00012 -0.00031 -0.00020 1.88160 D1 -1.01241 0.00003 -0.00012 0.00035 0.00022 -1.01219 D2 1.10854 0.00007 0.00006 0.00047 0.00053 1.10907 D3 -3.13336 -0.00001 -0.00031 0.00023 -0.00009 -3.13344 D4 1.01240 -0.00003 0.00013 -0.00034 -0.00022 1.01218 D5 3.13334 0.00001 0.00031 -0.00022 0.00009 3.13344 D6 -1.10855 -0.00007 -0.00006 -0.00047 -0.00052 -1.10908 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02065 0.00004 0.00019 0.00012 0.00031 -1.02034 D9 1.02064 -0.00004 -0.00019 -0.00012 -0.00031 1.02033 D10 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 D11 -2.09165 0.00000 -0.00001 0.00001 0.00001 -2.09164 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D13 -0.02690 0.00002 0.00010 -0.00002 0.00008 -0.02682 D14 2.07289 0.00002 0.00009 0.00000 0.00008 2.07297 D15 -2.11860 0.00002 0.00009 -0.00001 0.00008 -2.11852 D16 -2.07278 -0.00002 -0.00009 0.00001 -0.00007 -2.07286 D17 0.02700 -0.00002 -0.00010 0.00003 -0.00007 0.02693 D18 2.11870 -0.00002 -0.00009 0.00002 -0.00007 2.11863 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.02192 -0.00004 -0.00025 -0.00009 -0.00034 -1.02226 D21 1.02191 0.00004 0.00026 0.00009 0.00035 1.02226 D22 1.02191 0.00004 0.00026 0.00009 0.00035 1.02226 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 -1.09776 0.00008 0.00051 0.00018 0.00069 -1.09707 D25 -1.02192 -0.00004 -0.00025 -0.00009 -0.00034 -1.02226 D26 1.09776 -0.00008 -0.00051 -0.00018 -0.00069 1.09708 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -1.01239 0.00003 -0.00013 0.00034 0.00021 -1.01218 D29 1.01242 -0.00003 0.00012 -0.00035 -0.00023 1.01219 D30 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D31 -3.13334 -0.00001 -0.00032 0.00022 -0.00009 -3.13343 D32 -1.10853 -0.00007 -0.00006 -0.00047 -0.00053 -1.10906 D33 1.02066 -0.00004 -0.00019 -0.00012 -0.00031 1.02035 D34 1.10856 0.00007 0.00006 0.00046 0.00052 1.10908 D35 3.13336 0.00001 0.00031 -0.00023 0.00008 3.13345 D36 -1.02063 0.00004 0.00018 0.00012 0.00030 -1.02033 D37 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D38 2.09159 0.00000 0.00001 -0.00002 -0.00001 2.09158 D39 -2.09181 0.00000 0.00000 0.00000 -0.00001 -2.09182 D40 -2.11876 0.00002 0.00009 -0.00003 0.00007 -2.11869 D41 -0.02706 0.00002 0.00010 -0.00003 0.00006 -0.02699 D42 2.07273 0.00002 0.00009 -0.00002 0.00007 2.07280 D43 2.11854 -0.00002 -0.00009 0.00001 -0.00008 2.11846 D44 -2.07294 -0.00002 -0.00009 0.00000 -0.00009 -2.07303 D45 0.02684 -0.00002 -0.00009 0.00001 -0.00008 0.02676 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-9.090637D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0846 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.5564 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.5384 -DE/DX = 0.0004 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5419 -DE/DX = -0.0001 ! ! R9 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0867 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0846 -DE/DX = 0.0001 ! ! R12 R(8,12) 1.0846 -DE/DX = 0.0001 ! ! R13 R(8,17) 1.5564 -DE/DX = 0.0001 ! ! R14 R(13,14) 1.0834 -DE/DX = 0.0001 ! ! R15 R(13,15) 1.0834 -DE/DX = 0.0001 ! ! R16 R(13,16) 1.0844 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0844 -DE/DX = 0.0 ! ! R18 R(17,19) 1.0834 -DE/DX = 0.0001 ! ! R19 R(17,20) 1.0834 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.7554 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 108.7553 -DE/DX = -0.0001 ! ! A3 A(2,1,13) 112.6615 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 106.8492 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.8207 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.8206 -DE/DX = 0.0 ! ! A7 A(1,2,5) 112.5326 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.1628 -DE/DX = -0.0001 ! ! A9 A(1,2,7) 109.1628 -DE/DX = -0.0001 ! ! A10 A(5,2,6) 109.2905 -DE/DX = 0.0001 ! ! A11 A(5,2,7) 109.2905 -DE/DX = 0.0001 ! ! A12 A(6,2,7) 107.2613 -DE/DX = 0.0 ! ! A13 A(2,5,8) 112.5326 -DE/DX = 0.0 ! ! A14 A(2,5,9) 109.2905 -DE/DX = 0.0001 ! ! A15 A(2,5,10) 109.2905 -DE/DX = 0.0001 ! ! A16 A(8,5,9) 109.1628 -DE/DX = -0.0001 ! ! A17 A(8,5,10) 109.1628 -DE/DX = -0.0001 ! ! A18 A(9,5,10) 107.2613 -DE/DX = 0.0 ! ! A19 A(5,8,11) 108.7553 -DE/DX = -0.0001 ! ! A20 A(5,8,12) 108.7554 -DE/DX = -0.0001 ! ! A21 A(5,8,17) 112.6615 -DE/DX = 0.0001 ! ! A22 A(11,8,12) 106.8492 -DE/DX = 0.0 ! ! A23 A(11,8,17) 109.8206 -DE/DX = 0.0 ! ! A24 A(12,8,17) 109.8208 -DE/DX = 0.0 ! ! A25 A(1,13,14) 111.3062 -DE/DX = 0.0 ! ! A26 A(1,13,15) 111.3062 -DE/DX = 0.0 ! ! A27 A(1,13,16) 110.9315 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.8188 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6526 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6526 -DE/DX = 0.0 ! ! A31 A(8,17,18) 110.9315 -DE/DX = 0.0 ! ! A32 A(8,17,19) 111.3062 -DE/DX = 0.0 ! ! A33 A(8,17,20) 111.3062 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.6526 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.6526 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.8188 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -58.0069 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 63.5145 -DE/DX = 0.0001 ! ! D3 D(3,1,2,7) -179.5282 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 58.0061 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 179.5274 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -63.5153 -DE/DX = -0.0001 ! ! D7 D(13,1,2,5) 179.9995 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -58.4791 -DE/DX = 0.0 ! ! D9 D(13,1,2,7) 58.4782 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) 119.8486 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) -119.8426 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) 0.003 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) -1.5412 -DE/DX = 0.0 ! ! D14 D(3,1,13,15) 118.7676 -DE/DX = 0.0 ! ! D15 D(3,1,13,16) -121.3868 -DE/DX = 0.0 ! ! D16 D(4,1,13,14) -118.7618 -DE/DX = 0.0 ! ! D17 D(4,1,13,15) 1.547 -DE/DX = 0.0 ! ! D18 D(4,1,13,16) 121.3926 -DE/DX = 0.0 ! ! D19 D(1,2,5,8) -180.0001 -DE/DX = 0.0 ! ! D20 D(1,2,5,9) -58.5514 -DE/DX = 0.0 ! ! D21 D(1,2,5,10) 58.5514 -DE/DX = 0.0 ! ! D22 D(6,2,5,8) 58.5513 -DE/DX = 0.0 ! ! D23 D(6,2,5,9) -180.0 -DE/DX = 0.0 ! ! D24 D(6,2,5,10) -62.8973 -DE/DX = 0.0001 ! ! D25 D(7,2,5,8) -58.5515 -DE/DX = 0.0 ! ! D26 D(7,2,5,9) 62.8972 -DE/DX = -0.0001 ! ! D27 D(7,2,5,10) -180.0 -DE/DX = 0.0 ! ! D28 D(2,5,8,11) -58.0057 -DE/DX = 0.0 ! ! D29 D(2,5,8,12) 58.0073 -DE/DX = 0.0 ! ! D30 D(2,5,8,17) -179.999 -DE/DX = 0.0 ! ! D31 D(9,5,8,11) -179.5271 -DE/DX = 0.0 ! ! D32 D(9,5,8,12) -63.5141 -DE/DX = -0.0001 ! ! D33 D(9,5,8,17) 58.4795 -DE/DX = 0.0 ! ! D34 D(10,5,8,11) 63.5156 -DE/DX = 0.0001 ! ! D35 D(10,5,8,12) 179.5286 -DE/DX = 0.0 ! ! D36 D(10,5,8,17) -58.4778 -DE/DX = 0.0 ! ! D37 D(5,8,17,18) -0.0063 -DE/DX = 0.0 ! ! D38 D(5,8,17,19) 119.8393 -DE/DX = 0.0 ! ! D39 D(5,8,17,20) -119.8519 -DE/DX = 0.0 ! ! D40 D(11,8,17,18) -121.3959 -DE/DX = 0.0 ! ! D41 D(11,8,17,19) -1.5503 -DE/DX = 0.0 ! ! D42 D(11,8,17,20) 118.7585 -DE/DX = 0.0 ! ! D43 D(12,8,17,18) 121.3835 -DE/DX = 0.0 ! ! D44 D(12,8,17,19) -118.7709 -DE/DX = 0.0 ! ! D45 D(12,8,17,20) 1.5378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141833 -0.598876 -1.736241 2 6 0 1.170414 -0.510795 -0.590885 3 1 0 0.081286 -1.628356 -2.072174 4 1 0 -0.836249 -0.337000 -1.347495 5 6 0 0.814998 -1.427360 0.592429 6 1 0 2.151958 -0.780179 -0.971435 7 1 0 1.230241 0.517080 -0.243454 8 6 0 1.843579 -1.339281 1.737785 9 1 0 -0.166546 -1.157976 0.972980 10 1 0 0.755170 -2.455235 0.244998 11 1 0 2.821662 -1.601151 1.349037 12 1 0 1.904123 -0.309802 2.073724 13 6 0 0.498537 0.327343 -2.935099 14 1 0 0.638653 -0.243306 -3.845362 15 1 0 -0.283557 1.054759 -3.116888 16 1 0 1.416446 0.872214 -2.743978 17 6 0 1.486881 -2.265509 2.936638 18 1 0 0.568943 -2.810340 2.745539 19 1 0 2.268951 -2.992960 3.118385 20 1 0 1.346819 -1.694872 3.846917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541940 0.000000 3 H 1.084595 2.151595 0.000000 4 H 1.084595 2.151594 1.742019 0.000000 5 C 2.561688 1.538390 2.771073 2.771066 0.000000 6 H 2.158333 1.086653 2.493735 3.044209 2.156844 7 H 2.158334 1.086653 3.044210 2.493740 2.156843 8 C 3.938655 2.561688 4.207735 4.207731 1.541940 9 H 2.783446 2.156844 3.091220 2.550903 1.086653 10 H 2.783444 2.156843 2.550908 3.091207 1.086653 11 H 4.207729 2.771063 4.383502 4.716955 2.151594 12 H 4.207739 2.771077 4.716968 4.383504 2.151595 13 C 1.556399 2.578611 2.177957 2.177956 3.952541 14 H 2.195826 3.308465 2.318021 2.902319 4.596420 15 H 2.195826 3.308426 2.902352 2.318020 4.596387 16 H 2.191867 2.570809 2.913216 2.913246 4.096510 17 C 5.140294 3.952542 5.241170 5.241171 2.578611 18 H 5.015910 4.096511 4.984502 4.984466 2.570809 19 H 5.815812 4.596370 5.795682 6.053138 3.308404 20 H 5.815915 4.596439 6.053234 5.795819 3.308488 6 7 8 9 10 6 H 0.000000 7 H 1.749970 0.000000 8 C 2.783445 2.783445 0.000000 9 H 3.049416 2.497306 2.158333 0.000000 10 H 2.497306 3.049414 2.158333 1.749970 0.000000 11 H 2.550899 3.091205 1.084595 3.044209 2.493742 12 H 3.091224 2.550914 1.084595 2.493733 3.044210 13 C 2.795779 2.795773 5.140294 4.233389 4.233392 14 H 3.292079 3.728526 5.815887 4.970049 4.651586 15 H 3.728498 3.292007 5.815840 4.651549 4.970039 16 H 2.532448 2.532472 5.015911 4.521428 4.521414 17 C 4.233387 4.233396 1.556400 2.795783 2.795769 18 H 4.521436 4.521406 2.191867 2.532433 2.532487 19 H 4.651528 4.970036 2.195826 3.728482 3.291966 20 H 4.970053 4.651608 2.195827 3.292119 3.728542 11 12 13 14 15 11 H 0.000000 12 H 1.742020 0.000000 13 C 5.241165 5.241176 0.000000 14 H 5.795779 6.053215 1.083445 0.000000 15 H 6.053158 5.795724 1.083445 1.751034 0.000000 16 H 4.984470 4.984500 1.084422 1.749970 1.749970 17 C 2.177955 2.177958 6.494382 7.127715 7.127679 18 H 2.913263 2.913200 6.489966 7.073508 7.073458 19 H 2.318020 2.902371 7.127654 7.662392 7.859896 20 H 2.902301 2.318021 7.127740 7.860007 7.662453 16 17 18 19 20 16 H 0.000000 17 C 6.489967 0.000000 18 H 6.664403 1.084422 0.000000 19 H 7.073447 1.083445 1.749970 0.000000 20 H 7.073520 1.083444 1.749970 1.751034 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.887868 0.560538 0.000001 2 6 0 -0.667595 -0.382071 0.000003 3 1 0 -1.831213 1.204341 0.871010 4 1 0 -1.831213 1.204337 -0.871010 5 6 0 0.667595 0.382070 -0.000009 6 1 0 -0.713361 -1.024808 0.874994 7 1 0 -0.713368 -1.024822 -0.874977 8 6 0 1.887868 -0.560539 -0.000005 9 1 0 0.713362 1.024807 -0.874999 10 1 0 0.713367 1.024821 0.874971 11 1 0 1.831209 -1.204341 0.871003 12 1 0 1.831218 -1.204337 -0.871016 13 6 0 -3.240425 -0.209506 0.000001 14 1 0 -3.831099 0.032309 0.875491 15 1 0 -3.831052 0.032228 -0.875542 16 1 0 -3.075975 -1.281385 0.000055 17 6 0 3.240425 0.209507 0.000007 18 1 0 3.075974 1.281386 -0.000102 19 1 0 3.831022 -0.032188 0.875582 20 1 0 3.831129 -0.032348 -0.875452 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5549506 1.1198511 1.0809236 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.15704 -11.15691 -11.15471 -11.15446 -11.14848 Alpha occ. eigenvalues -- -11.14845 -1.08329 -1.03269 -0.96062 -0.87597 Alpha occ. eigenvalues -- -0.80372 -0.78965 -0.65249 -0.60973 -0.59382 Alpha occ. eigenvalues -- -0.57391 -0.55930 -0.52139 -0.52006 -0.50636 Alpha occ. eigenvalues -- -0.47770 -0.46371 -0.45532 -0.45254 -0.42769 Alpha virt. eigenvalues -- 0.26270 0.27826 0.29458 0.30208 0.31110 Alpha virt. eigenvalues -- 0.31418 0.33093 0.33890 0.34482 0.37130 Alpha virt. eigenvalues -- 0.38566 0.39024 0.42694 0.42836 0.43278 Alpha virt. eigenvalues -- 0.44726 0.47160 0.50342 0.51355 0.89188 Alpha virt. eigenvalues -- 0.90368 0.91116 0.94221 0.97350 0.99217 Alpha virt. eigenvalues -- 1.01072 1.01448 1.04881 1.10602 1.11674 Alpha virt. eigenvalues -- 1.13707 1.17874 1.20586 1.22161 1.27504 Alpha virt. eigenvalues -- 1.27691 1.28878 1.34583 1.34786 1.35607 Alpha virt. eigenvalues -- 1.36127 1.37491 1.40340 1.42863 1.44119 Alpha virt. eigenvalues -- 1.44360 1.45205 1.45306 1.45839 1.51920 Alpha virt. eigenvalues -- 1.68857 1.86197 2.03633 2.17260 2.32104 Alpha virt. eigenvalues -- 2.49230 2.77529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.443338 0.252737 0.388370 0.388370 -0.071323 -0.046360 2 C 0.252737 5.448537 -0.047569 -0.047569 0.250335 0.386258 3 H 0.388370 -0.047569 0.518703 -0.027916 -0.000736 -0.001995 4 H 0.388370 -0.047569 -0.027916 0.518703 -0.000736 0.003288 5 C -0.071323 0.250335 -0.000736 -0.000736 5.448538 -0.046317 6 H -0.046360 0.386258 -0.001995 0.003288 -0.046317 0.527990 7 H -0.046361 0.386258 0.003288 -0.001995 -0.046317 -0.028134 8 C 0.003466 -0.071323 -0.000035 -0.000035 0.252736 -0.000752 9 H -0.000752 -0.046317 0.000029 0.002402 0.386258 0.003283 10 H -0.000752 -0.046317 0.002401 0.000029 0.386258 -0.001990 11 H -0.000035 -0.000736 0.000004 0.000000 -0.047569 0.002402 12 H -0.000035 -0.000736 0.000000 0.000004 -0.047569 0.000029 13 C 0.233881 -0.064023 -0.040940 -0.040940 0.003627 -0.000913 14 H -0.039746 0.002480 -0.004465 0.001961 -0.000069 0.000109 15 H -0.039746 0.002480 0.001961 -0.004465 -0.000069 0.000005 16 H -0.044152 -0.005781 0.002137 0.002137 0.000126 0.001393 17 C -0.000058 0.003627 0.000000 0.000000 -0.064023 -0.000036 18 H -0.000004 0.000126 0.000000 0.000000 -0.005781 0.000003 19 H 0.000000 -0.000069 0.000000 0.000000 0.002480 0.000002 20 H 0.000000 -0.000069 0.000000 0.000000 0.002480 0.000000 7 8 9 10 11 12 1 C -0.046361 0.003466 -0.000752 -0.000752 -0.000035 -0.000035 2 C 0.386258 -0.071323 -0.046317 -0.046317 -0.000736 -0.000736 3 H 0.003288 -0.000035 0.000029 0.002401 0.000004 0.000000 4 H -0.001995 -0.000035 0.002402 0.000029 0.000000 0.000004 5 C -0.046317 0.252736 0.386258 0.386258 -0.047569 -0.047569 6 H -0.028134 -0.000752 0.003283 -0.001990 0.002402 0.000029 7 H 0.527991 -0.000752 -0.001990 0.003283 0.000029 0.002401 8 C -0.000752 5.443338 -0.046360 -0.046361 0.388370 0.388370 9 H -0.001990 -0.046360 0.527990 -0.028134 0.003288 -0.001995 10 H 0.003283 -0.046361 -0.028134 0.527991 -0.001995 0.003288 11 H 0.000029 0.388370 0.003288 -0.001995 0.518703 -0.027916 12 H 0.002401 0.388370 -0.001995 0.003288 -0.027916 0.518703 13 C -0.000913 -0.000058 -0.000036 -0.000036 0.000000 0.000000 14 H 0.000005 0.000000 0.000000 0.000002 0.000000 0.000000 15 H 0.000110 0.000000 0.000002 0.000000 0.000000 0.000000 16 H 0.001392 -0.000004 0.000003 0.000003 0.000000 0.000000 17 C -0.000036 0.233881 -0.000913 -0.000913 -0.040940 -0.040940 18 H 0.000003 -0.044152 0.001393 0.001392 0.002137 0.002137 19 H 0.000000 -0.039746 0.000005 0.000110 -0.004465 0.001961 20 H 0.000002 -0.039746 0.000109 0.000005 0.001960 -0.004465 13 14 15 16 17 18 1 C 0.233881 -0.039746 -0.039746 -0.044152 -0.000058 -0.000004 2 C -0.064023 0.002480 0.002480 -0.005781 0.003627 0.000126 3 H -0.040940 -0.004465 0.001961 0.002137 0.000000 0.000000 4 H -0.040940 0.001961 -0.004465 0.002137 0.000000 0.000000 5 C 0.003627 -0.000069 -0.000069 0.000126 -0.064023 -0.005781 6 H -0.000913 0.000109 0.000005 0.001393 -0.000036 0.000003 7 H -0.000913 0.000005 0.000110 0.001392 -0.000036 0.000003 8 C -0.000058 0.000000 0.000000 -0.000004 0.233881 -0.044152 9 H -0.000036 0.000000 0.000002 0.000003 -0.000913 0.001393 10 H -0.000036 0.000002 0.000000 0.000003 -0.000913 0.001392 11 H 0.000000 0.000000 0.000000 0.000000 -0.040940 0.002137 12 H 0.000000 0.000000 0.000000 0.000000 -0.040940 0.002137 13 C 5.373376 0.378971 0.378971 0.380410 0.000000 0.000000 14 H 0.378971 0.511650 -0.026460 -0.027021 0.000000 0.000000 15 H 0.378971 -0.026460 0.511650 -0.027021 0.000000 0.000000 16 H 0.380410 -0.027021 -0.027021 0.513999 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 5.373376 0.380410 18 H 0.000000 0.000000 0.000000 0.000000 0.380410 0.513999 19 H 0.000000 0.000000 0.000000 0.000000 0.378971 -0.027021 20 H 0.000000 0.000000 0.000000 0.000000 0.378971 -0.027021 19 20 1 C 0.000000 0.000000 2 C -0.000069 -0.000069 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.002480 0.002480 6 H 0.000002 0.000000 7 H 0.000000 0.000002 8 C -0.039746 -0.039746 9 H 0.000005 0.000109 10 H 0.000110 0.000005 11 H -0.004465 0.001960 12 H 0.001961 -0.004465 13 C 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.378971 0.378971 18 H -0.027021 -0.027021 19 H 0.511650 -0.026460 20 H -0.026460 0.511650 Mulliken charges: 1 1 C -0.420837 2 C -0.402329 3 H 0.206762 4 H 0.206762 5 C -0.402329 6 H 0.201737 7 H 0.201737 8 C -0.420837 9 H 0.201737 10 H 0.201737 11 H 0.206762 12 H 0.206762 13 C -0.601376 14 H 0.202583 15 H 0.202583 16 H 0.202379 17 C -0.601376 18 H 0.202379 19 H 0.202583 20 H 0.202583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007314 2 C 0.001145 5 C 0.001145 8 C -0.007314 13 C 0.006168 17 C 0.006168 Electronic spatial extent (au): = 1150.4944 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= -43.0207 YY= -42.4938 ZZ= -41.6104 XY= -0.1556 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6458 YY= -0.1188 ZZ= 0.7646 XY= -0.1556 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1409.0276 YYYY= -135.0373 ZZZZ= -80.2888 XXXY= -6.0939 XXXZ= -0.0010 YYYX= 3.7803 YYYZ= -0.0002 ZZZX= 0.0010 ZZZY= 0.0001 XXYY= -258.4030 XXZZ= -236.5508 YYZZ= -33.7407 XXYZ= 0.0008 YYXZ= -0.0006 ZZXY= -3.6701 N-N= 2.430459579979D+02 E-N=-1.029357952420D+03 KE= 2.337046041220D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FOpt|RHF|3-21G|C6H14|JG2011|02-Feb-20 14|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.1 418329114,-0.5988759682,-1.7362414575|C,1.1704136419,-0.5107953304,-0. 5908849452|H,0.08128582,-1.628356413,-2.0721744651|H,-0.8362488475,-0. 3370003119,-1.3474946975|C,0.8149980796,-1.427359835,0.5924292902|H,2. 151957829,-0.7801785263,-0.9714347134|H,1.2302412039,0.5170795322,-0.2 434538228|C,1.8435793973,-1.3392807996,1.7377852243|H,-0.1665458238,-1 .1579763151,0.9729795597|H,0.755169887,-2.4552345004,0.2449977134|H,2. 8216619092,-1.6011510068,1.3490365813|H,1.904122632,-0.3098019974,2.07 37237272|C,0.4985365311,0.3273426336,-2.9350987948|H,0.6386533549,-0.2 433057386,-3.84536241|H,-0.2835565128,1.0547594293,-3.1168882899|H,1.4 164461645,0.8722143116,-2.7439784116|C,1.4868808257,-2.2655087745,2.93 66378844|H,0.5689426291,-2.8103398669,2.7455392605|H,2.2689514674,-2.9 929602261,3.1183851663|H,1.3468191501,-1.6948723865,3.8469174104||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.0607305|RMSD=1.073e-009|RMSF=6. 393e-005|Dipole=0.0000001,-0.0000002,-0.0000002|Quadrupole=0.1165481,0 .1733283,-0.2898765,-0.2483597,-0.1295662,0.3896055|PG=C01 [X(C6H14)]| |@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 02 11:20:46 2014.