Entering Link 1 = C:\G09W\l1.exe PID= 2852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=500MB %chk=H:\Labs\3rdyearlab\Reac_app_opt.chk -------------------------------- # 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=3/1; 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; ------------ Reac_app_opt ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.65584 -1.04487 -1.16488 C -1.51362 -0.31556 -1.16808 C -0.38809 -0.64312 -0.16933 C 0.38809 0.64312 0.16933 C 1.51362 0.31556 1.16808 C 2.65584 1.04487 1.16488 H -3.43786 -0.81728 -1.85882 H -2.77565 -1.8483 -0.46842 H -1.3938 0.48787 -1.86454 H -0.81202 -1.04981 0.72498 H 0.27855 -1.35773 -0.60502 H 0.81202 1.04981 -0.72498 H -0.27855 1.35773 0.60502 H 1.3938 -0.48787 1.86454 H 3.43786 0.81728 1.85881 H 2.77565 1.8483 0.46843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9999 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.0001 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.0001 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.9999 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 90.0 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 30.0 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 150.0 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -90.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 60.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -60.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -60.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 60.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 150.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -30.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 30.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -150.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -90.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 90.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.9998 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0003 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.0002 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9997 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.655837 -1.044874 -1.164883 2 6 0 -1.513621 -0.315559 -1.168079 3 6 0 -0.388094 -0.643124 -0.169334 4 6 0 0.388094 0.643124 0.169334 5 6 0 1.513621 0.315559 1.168079 6 6 0 2.655837 1.044873 1.164883 7 1 0 -3.437858 -0.817281 -1.858817 8 1 0 -2.775654 -1.848297 -0.468425 9 1 0 -1.393804 0.487866 -1.864536 10 1 0 -0.812020 -1.049808 0.724979 11 1 0 0.278553 -1.357727 -0.605022 12 1 0 0.812020 1.049807 -0.724979 13 1 0 -0.278553 1.357727 0.605022 14 1 0 1.393804 -0.487866 1.864535 15 1 0 3.437860 0.817277 1.858814 16 1 0 2.775652 1.848301 0.468429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 3.727598 2.514809 1.540000 0.000000 5 C 4.967682 3.875582 2.514809 1.540000 0.000000 6 C 6.165121 4.967682 3.727598 2.509019 1.355200 7 H 1.070000 2.105120 3.490808 4.569911 5.912915 8 H 1.070000 2.105120 2.691159 4.077158 5.075263 9 H 2.105120 1.070000 2.272510 2.708485 4.204707 10 H 2.640315 2.148263 1.070000 2.148263 2.732978 11 H 3.003658 2.148263 1.070000 2.148263 2.732978 12 H 4.075197 2.732978 2.148263 1.070000 2.148263 13 H 3.815302 2.732978 2.148263 1.070000 2.148263 14 H 5.087949 4.204707 2.708485 2.272510 1.070000 15 H 7.052906 5.912914 4.569910 3.490808 2.105120 16 H 6.367043 5.075264 4.077160 2.691159 2.105120 6 7 8 9 10 6 C 0.000000 7 H 7.052906 0.000000 8 H 6.367042 1.853294 0.000000 9 H 5.087949 2.425200 3.052261 0.000000 10 H 4.075197 3.691219 2.432624 3.067328 0.000000 11 H 3.815302 3.959266 3.096369 2.790944 1.747303 12 H 2.640315 4.778395 4.619116 2.545589 3.024610 13 H 3.003658 4.558768 4.203141 2.845902 2.468846 14 H 2.105120 6.108750 4.967681 4.756972 2.545589 15 H 1.070000 7.985490 7.150460 6.108749 4.778395 16 H 1.070000 7.150461 6.734948 4.967682 4.619117 11 12 13 14 15 11 H 0.000000 12 H 2.468846 0.000000 13 H 3.024610 1.747303 0.000000 14 H 2.845902 3.067328 2.790944 0.000000 15 H 4.558766 3.691218 3.959268 2.425200 0.000000 16 H 4.203144 2.432625 3.096366 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077006 -0.156562 0.098496 2 6 0 -1.882488 0.439272 -0.135328 3 6 0 -0.604112 -0.413094 -0.239379 4 6 0 0.604112 0.413094 0.239379 5 6 0 1.882488 -0.439272 0.135328 6 6 0 3.077006 0.156562 -0.098496 7 1 0 -3.965229 0.435667 0.170790 8 1 0 -3.131918 -1.219232 0.210819 9 1 0 -1.827576 1.501943 -0.247649 10 1 0 -0.705598 -1.284486 0.373219 11 1 0 -0.453884 -0.707971 -1.256914 12 1 0 0.705598 1.284486 -0.373219 13 1 0 0.453883 0.707971 1.256914 14 1 0 1.827576 -1.501943 0.247649 15 1 0 3.965228 -0.435667 -0.170795 16 1 0 3.131919 1.219233 -0.210813 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753039 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458802437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680294537 A.U. after 11 cycles Convg = 0.5231D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.540405 -0.085311 0.002974 -0.000074 0.000000 2 C 0.540405 5.278820 0.277539 -0.079870 0.004563 -0.000074 3 C -0.085311 0.277539 5.451121 0.235494 -0.079870 0.002974 4 C 0.002974 -0.079870 0.235494 5.451121 0.277539 -0.085311 5 C -0.000074 0.004563 -0.079870 0.277539 5.278820 0.540405 6 C 0.000000 -0.000074 0.002974 -0.085311 0.540405 5.213514 7 H 0.393662 -0.051049 0.002666 -0.000074 0.000000 0.000000 8 H 0.400332 -0.054113 -0.001583 0.000020 0.000000 0.000000 9 H -0.038773 0.398196 -0.032422 -0.002282 0.000020 0.000000 10 H -0.000133 -0.045351 0.392744 -0.044334 -0.001007 0.000064 11 H -0.001327 -0.045504 0.382889 -0.046820 0.000297 0.000133 12 H 0.000064 -0.001007 -0.044334 0.392744 -0.045351 -0.000133 13 H 0.000133 0.000297 -0.046820 0.382889 -0.045504 -0.001327 14 H 0.000000 0.000020 -0.002282 -0.032422 0.398196 -0.038773 15 H 0.000000 0.000000 -0.000074 0.002666 -0.051049 0.393662 16 H 0.000000 0.000000 0.000020 -0.001583 -0.054113 0.400332 7 8 9 10 11 12 1 C 0.393662 0.400332 -0.038773 -0.000133 -0.001327 0.000064 2 C -0.051049 -0.054113 0.398196 -0.045351 -0.045504 -0.001007 3 C 0.002666 -0.001583 -0.032422 0.392744 0.382889 -0.044334 4 C -0.000074 0.000020 -0.002282 -0.044334 -0.046820 0.392744 5 C 0.000000 0.000000 0.000020 -0.001007 0.000297 -0.045351 6 C 0.000000 0.000000 0.000000 0.000064 0.000133 -0.000133 7 H 0.465117 -0.018968 -0.001300 0.000062 -0.000059 0.000001 8 H -0.018968 0.463262 0.001977 0.001584 0.000271 0.000001 9 H -0.001300 0.001977 0.446657 0.001724 0.001060 0.001669 10 H 0.000062 0.001584 0.001724 0.490198 -0.022753 0.003005 11 H -0.000059 0.000271 0.001060 -0.022753 0.492632 -0.001510 12 H 0.000001 0.000001 0.001669 0.003005 -0.001510 0.490198 13 H -0.000003 0.000007 0.000477 -0.001510 0.003303 -0.022753 14 H 0.000000 0.000000 0.000001 0.001669 0.000477 0.001724 15 H 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000062 16 H 0.000000 0.000000 0.000000 0.000001 0.000007 0.001584 13 14 15 16 1 C 0.000133 0.000000 0.000000 0.000000 2 C 0.000297 0.000020 0.000000 0.000000 3 C -0.046820 -0.002282 -0.000074 0.000020 4 C 0.382889 -0.032422 0.002666 -0.001583 5 C -0.045504 0.398196 -0.051049 -0.054113 6 C -0.001327 -0.038773 0.393662 0.400332 7 H -0.000003 0.000000 0.000000 0.000000 8 H 0.000007 0.000000 0.000000 0.000000 9 H 0.000477 0.000001 0.000000 0.000000 10 H -0.001510 0.001669 0.000001 0.000001 11 H 0.003303 0.000477 -0.000003 0.000007 12 H -0.022753 0.001724 0.000062 0.001584 13 H 0.492632 0.001060 -0.000059 0.000271 14 H 0.001060 0.446657 -0.001300 0.001977 15 H -0.000059 -0.001300 0.465117 -0.018968 16 H 0.000271 0.001977 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.425466 2 C -0.222873 3 C -0.452752 4 C -0.452752 5 C -0.222873 6 C -0.425466 7 H 0.209944 8 H 0.207209 9 H 0.222995 10 H 0.224036 11 H 0.236906 12 H 0.224036 13 H 0.236906 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 2 C 0.000122 3 C 0.008191 4 C 0.008190 5 C 0.000122 6 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= -0.7875 YZ= -0.7655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= -0.7875 YZ= -0.7655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= -18.9091 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= -1.0083 ZZXY= 1.4116 N-N= 2.109458802437D+02 E-N=-9.599511008609D+02 KE= 2.311246842282D+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 0.042027537 0.034117871 -0.006051948 2 6 -0.038341222 -0.044544679 0.017078775 3 6 -0.012665510 0.027253747 -0.022068486 4 6 0.012665427 -0.027253582 0.022068632 5 6 0.038341250 0.044544674 -0.017078785 6 6 -0.042027579 -0.034117810 0.006052039 7 1 -0.004397406 -0.003818243 0.000391044 8 1 -0.004791351 -0.002150251 -0.000065009 9 1 0.004333497 0.002215688 -0.001094732 10 1 -0.003886408 -0.005695690 0.006500383 11 1 0.007488758 -0.007394484 -0.003256989 12 1 0.003886413 0.005695673 -0.006500366 13 1 -0.007488798 0.007394486 0.003256963 14 1 -0.004333398 -0.002215848 0.001094570 15 1 0.004397320 0.003818382 -0.000390897 16 1 0.004791471 0.002150066 0.000064806 ------------------------------------------------------------------- Cartesian Forces: Max 0.044544679 RMS 0.018709221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840190 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786282D-02 EMin= 2.36824017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012021 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R6 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R9 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R10 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R11 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A4 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A5 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A10 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A14 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A15 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A16 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A17 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A18 1.91063 0.00068 0.00000 -0.01752 -0.01777 1.89286 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D2 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D3 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D4 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D5 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D6 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D7 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D8 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D9 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D10 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D13 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D14 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D17 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D18 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D21 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D22 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D23 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D24 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D25 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D26 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01354 -0.01358 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00547 -0.00543 -0.00542 D29 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.122346 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.665885 -1.039139 -1.170513 2 6 0 -1.538724 -0.363302 -1.156594 3 6 0 -0.393373 -0.641672 -0.189791 4 6 0 0.393372 0.641672 0.189791 5 6 0 1.538724 0.363302 1.156594 6 6 0 2.665885 1.039138 1.170513 7 1 0 -3.442280 -0.814732 -1.876231 8 1 0 -2.840394 -1.834413 -0.471832 9 1 0 -1.393213 0.432965 -1.862328 10 1 0 -0.804728 -1.088117 0.706438 11 1 0 0.292407 -1.349981 -0.642631 12 1 0 0.804727 1.088118 -0.706438 13 1 0 -0.292407 1.349981 0.642631 14 1 0 1.393213 -0.432965 1.862328 15 1 0 3.442280 0.814731 1.876230 16 1 0 2.840394 1.834413 0.471832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 C 2.506813 1.524476 0.000000 4 C 3.746279 2.560414 1.552424 0.000000 5 C 5.006097 3.917841 2.560414 1.524476 0.000000 6 C 6.182833 5.006097 3.746279 2.506813 1.314322 7 H 1.072933 2.084512 3.488534 4.593668 5.949470 8 H 1.072879 2.080243 2.736803 4.126256 5.163177 9 H 2.065283 1.073907 2.225288 2.728853 4.208919 10 H 2.643720 2.129553 1.082476 2.166689 2.793031 11 H 3.021055 2.142600 1.084924 2.160972 2.779542 12 H 4.097040 2.793031 2.166688 1.082476 2.129553 13 H 3.824759 2.779542 2.160972 1.084924 2.142600 14 H 5.103121 4.208919 2.728853 2.225288 1.073907 15 H 7.073130 5.949470 4.593668 3.488534 2.084512 16 H 6.424462 5.163177 4.126256 2.736804 2.080243 6 7 8 9 10 6 C 0.000000 7 H 7.073130 0.000000 8 H 6.424462 1.836941 0.000000 9 H 5.103122 2.399087 3.028006 0.000000 10 H 4.097040 3.701568 2.467634 3.042790 0.000000 11 H 3.824759 3.969401 3.174632 2.740050 1.758484 12 H 2.643720 4.798575 4.677941 2.568316 3.053288 13 H 3.021056 4.577373 4.227840 2.885743 2.492161 14 H 2.065283 6.124097 5.033466 4.731497 2.568316 15 H 1.072933 8.008326 7.211335 6.124097 4.798575 16 H 1.072879 7.211336 6.828041 5.033467 4.677942 11 12 13 14 15 11 H 0.000000 12 H 2.492161 0.000000 13 H 3.046917 1.758484 0.000000 14 H 2.885743 3.042790 2.740050 0.000000 15 H 4.577373 3.701568 3.969402 2.399087 0.000000 16 H 4.227840 2.467634 3.174632 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086559 -0.139233 0.103073 2 6 0 -1.912591 0.400635 -0.137312 3 6 0 -0.618239 -0.396741 -0.250762 4 6 0 0.618239 0.396741 0.250763 5 6 0 1.912591 -0.400635 0.137312 6 6 0 3.086559 0.139233 -0.103073 7 1 0 -3.974190 0.460309 0.165083 8 1 0 -3.187526 -1.197661 0.246618 9 1 0 -1.838847 1.463815 -0.269546 10 1 0 -0.723619 -1.302451 0.332624 11 1 0 -0.458293 -0.672841 -1.287702 12 1 0 0.723619 1.302451 -0.332624 13 1 0 0.458293 0.672841 1.287703 14 1 0 1.838846 -1.463815 0.269546 15 1 0 3.974190 -0.460310 -0.165085 16 1 0 3.187526 1.197661 -0.246617 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162844 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487313957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles Convg = 0.3017D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350308 0.001656730 0.000211818 2 6 0.004906932 0.000146002 0.004267941 3 6 -0.002016367 0.005729974 -0.003733569 4 6 0.002016368 -0.005729999 0.003733568 5 6 -0.004906981 -0.000145958 -0.004267907 6 6 -0.000350303 -0.001656742 -0.000211849 7 1 -0.001087555 -0.001790409 0.000608467 8 1 -0.003010495 -0.001322551 -0.000216650 9 1 0.002372656 0.000904511 -0.001534772 10 1 0.001703339 -0.002363320 0.001427647 11 1 0.000926694 -0.000641154 0.000343084 12 1 -0.001703340 0.002363336 -0.001427663 13 1 -0.000926652 0.000641147 -0.000343062 14 1 -0.002372644 -0.000904535 0.001534751 15 1 0.001087538 0.001790433 -0.000608443 16 1 0.003010503 0.001322536 0.000216638 ------------------------------------------------------------------- Cartesian Forces: Max 0.005729999 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843784 RMS 0.001850571 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124903D-03 EMin= 2.34633967D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693796 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R6 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R9 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R10 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R11 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A4 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A5 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A10 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A13 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A14 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A15 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A16 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A17 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A18 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D2 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 D3 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D4 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D5 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D6 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D7 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D8 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D9 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D10 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D13 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D14 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D17 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D18 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D21 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D22 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D23 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D24 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D25 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D28 -0.00542 -0.00018 -0.00028 -0.00291 -0.00312 -0.00855 D29 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.168074 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658175 -1.006118 -1.140140 2 6 0 -1.499090 -0.385944 -1.172691 3 6 0 -0.351079 -0.651394 -0.221993 4 6 0 0.351079 0.651394 0.221993 5 6 0 1.499090 0.385944 1.172691 6 6 0 2.658175 1.006118 1.140140 7 1 0 -3.430399 -0.797993 -1.855743 8 1 0 -2.884607 -1.749779 -0.397549 9 1 0 -1.313583 0.357837 -1.929412 10 1 0 -0.719452 -1.177058 0.653626 11 1 0 0.379796 -1.293324 -0.707965 12 1 0 0.719452 1.177058 -0.653626 13 1 0 -0.379796 1.293324 0.707965 14 1 0 1.313583 -0.357837 1.929411 15 1 0 3.430399 0.797993 1.855743 16 1 0 2.884607 1.749779 0.397549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 C 2.508289 1.514008 0.000000 4 C 3.695723 2.538571 1.545124 0.000000 5 C 4.956801 3.884033 2.538571 1.514008 0.000000 6 C 6.124733 4.956801 3.695723 2.508289 1.314973 7 H 1.073188 2.089569 3.488960 4.551625 5.905335 8 H 1.075055 2.092976 2.766953 4.076657 5.122867 9 H 2.071534 1.077149 2.204595 2.736022 4.187476 10 H 2.646783 2.137552 1.085693 2.162310 2.763030 11 H 3.081968 2.137644 1.087391 2.155824 2.758555 12 H 4.051089 2.763030 2.162310 1.085693 2.137552 13 H 3.727457 2.758555 2.155824 1.087391 2.137644 14 H 5.061351 4.187476 2.736022 2.204595 1.077149 15 H 7.021458 5.905335 4.551625 3.488960 2.089569 16 H 6.378235 5.122867 4.076657 2.766953 2.092976 6 7 8 9 10 6 C 0.000000 7 H 7.021458 0.000000 8 H 6.378235 1.824860 0.000000 9 H 5.061351 2.412941 3.042493 0.000000 10 H 4.051089 3.713469 2.474040 3.062838 0.000000 11 H 3.727457 4.010029 3.310745 2.661915 1.753794 12 H 2.646783 4.750493 4.649860 2.536136 3.053067 13 H 3.081968 4.500265 4.093497 2.950059 2.494214 14 H 2.071534 6.084940 4.997704 4.722785 2.536135 15 H 1.073188 7.961963 7.172710 6.084940 4.750492 16 H 1.075055 7.172710 6.794330 4.997704 4.649859 11 12 13 14 15 11 H 0.000000 12 H 2.494214 0.000000 13 H 3.045091 1.753794 0.000000 14 H 2.950059 3.062838 2.661916 0.000000 15 H 4.500265 3.713469 4.010029 2.412941 0.000000 16 H 4.093496 2.474040 3.310745 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056347 -0.145197 0.125498 2 6 0 -1.893882 0.397624 -0.162899 3 6 0 -0.598169 -0.369612 -0.320051 4 6 0 0.598169 0.369612 0.320051 5 6 0 1.893882 -0.397624 0.162899 6 6 0 3.056347 0.145196 -0.125499 7 1 0 -3.951279 0.442459 0.199600 8 1 0 -3.163817 -1.200779 0.298532 9 1 0 -1.827063 1.460702 -0.323060 10 1 0 -0.699684 -1.349983 0.135250 11 1 0 -0.391499 -0.517551 -1.377322 12 1 0 0.699684 1.349983 -0.135249 13 1 0 0.391499 0.517551 1.377322 14 1 0 1.827063 -1.460702 0.323060 15 1 0 3.951279 -0.442459 -0.199600 16 1 0 3.163817 1.200779 -0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869088 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690495144 A.U. after 12 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001665422 0.000052226 0.000722132 2 6 0.002725150 -0.000128542 0.000213554 3 6 -0.001257242 -0.000595150 -0.000194502 4 6 0.001257244 0.000595130 0.000194488 5 6 -0.002725145 0.000128533 -0.000213563 6 6 0.001665422 -0.000052213 -0.000722121 7 1 -0.000304396 0.000229517 0.000183544 8 1 0.000118601 0.000115419 -0.000288008 9 1 0.000269640 -0.000823677 -0.000567472 10 1 0.000491689 -0.000735556 -0.000751837 11 1 -0.000022660 0.000714947 0.000002568 12 1 -0.000491690 0.000735557 0.000751836 13 1 0.000022660 -0.000714942 -0.000002564 14 1 -0.000269646 0.000823694 0.000567486 15 1 0.000304404 -0.000229532 -0.000183556 16 1 -0.000118606 -0.000115411 0.000288017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725150 RMS 0.000816021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459742 RMS 0.000504082 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465986D-03 EMin= 1.23154964D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845458 RMS(Int)= 0.03608792 Iteration 2 RMS(Cart)= 0.04752590 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110402 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R6 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R9 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R10 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R11 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A4 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A5 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A10 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A13 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A14 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A15 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A16 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A17 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A18 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -3.11217 -0.00048 0.01617 -0.04392 -0.02775 -3.13992 D2 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D3 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D4 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D5 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D6 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D7 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D8 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D9 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D10 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D13 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D14 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D17 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D18 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D21 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D22 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D23 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D24 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D25 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D26 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D27 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D28 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D29 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.322806 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632900 -0.946212 -1.092938 2 6 0 -1.426330 -0.437058 -1.226622 3 6 0 -0.274690 -0.664037 -0.283624 4 6 0 0.274690 0.664037 0.283624 5 6 0 1.426330 0.437058 1.226622 6 6 0 2.632900 0.946212 1.092938 7 1 0 -3.416058 -0.749548 -1.800610 8 1 0 -2.902458 -1.578957 -0.266171 9 1 0 -1.207744 0.205227 -2.064903 10 1 0 -0.581849 -1.308774 0.535251 11 1 0 0.527692 -1.177090 -0.809502 12 1 0 0.581849 1.308774 -0.535251 13 1 0 -0.527692 1.177090 0.809501 14 1 0 1.207744 -0.205227 2.064903 15 1 0 3.416057 0.749548 1.800611 16 1 0 2.902458 1.578957 0.266171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 C 2.509137 1.505669 0.000000 4 C 3.597486 2.527196 1.545111 0.000000 5 C 4.875565 3.862660 2.527196 1.505669 0.000000 6 C 6.007327 4.875565 3.597486 2.509137 1.316405 7 H 1.073691 2.094309 3.489520 4.468095 5.832742 8 H 1.075440 2.098894 2.782544 3.927794 5.003114 9 H 2.074029 1.078436 2.190699 2.814906 4.222111 10 H 2.643721 2.139447 1.086549 2.165400 2.749309 11 H 3.181664 2.130690 1.087928 2.156080 2.749331 12 H 3.966181 2.749309 2.165400 1.086550 2.139447 13 H 3.543951 2.749331 2.156080 1.087928 2.130690 14 H 5.027083 4.222111 2.814906 2.190699 1.078436 15 H 6.916510 5.832742 4.468095 3.489520 2.094309 16 H 6.234087 5.003114 3.927794 2.782544 2.098894 6 7 8 9 10 6 C 0.000000 7 H 6.916510 0.000000 8 H 6.234087 1.818299 0.000000 9 H 5.027083 2.420350 3.048083 0.000000 10 H 3.966181 3.715067 2.469919 3.073230 0.000000 11 H 3.543951 4.088796 3.496089 2.549230 1.748365 12 H 2.643721 4.671304 4.533408 2.600057 3.058059 13 H 3.181664 4.343647 3.793729 3.109532 2.501533 14 H 2.074029 6.051283 4.920854 4.801911 2.600057 15 H 1.073691 7.867266 7.043945 6.051283 4.671304 16 H 1.075440 7.043945 6.629695 4.920854 4.533408 11 12 13 14 15 11 H 0.000000 12 H 2.501533 0.000000 13 H 3.045845 1.748365 0.000000 14 H 3.109532 3.073230 2.549230 0.000000 15 H 4.343647 3.715067 4.088796 2.420350 0.000000 16 H 3.793729 2.469919 3.496089 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994273 -0.182665 0.151510 2 6 0 -1.875335 0.420370 -0.190904 3 6 0 -0.561943 -0.265320 -0.458986 4 6 0 0.561943 0.265320 0.458985 5 6 0 1.875335 -0.420370 0.190904 6 6 0 2.994273 0.182665 -0.151509 7 1 0 -3.903241 0.360600 0.328862 8 1 0 -3.057960 -1.248531 0.279759 9 1 0 -1.856757 1.493881 -0.292164 10 1 0 -0.664555 -1.338505 -0.323579 11 1 0 -0.272919 -0.100968 -1.494863 12 1 0 0.664555 1.338505 0.323578 13 1 0 0.272919 0.100968 1.494862 14 1 0 1.856757 -1.493881 0.292164 15 1 0 3.903241 -0.360600 -0.328862 16 1 0 3.057960 1.248530 -0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481205 1.3424843 1.3195704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512959010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692174745 A.U. after 12 cycles Convg = 0.5181D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362779 0.000373524 0.001119791 2 6 -0.001343837 0.001187557 -0.001783934 3 6 0.000964968 -0.005214507 0.001150902 4 6 -0.000964974 0.005214518 -0.001150893 5 6 0.001343859 -0.001187551 0.001783931 6 6 0.001362782 -0.000373536 -0.001119790 7 1 0.000748507 0.000673578 -0.000478276 8 1 0.001709723 -0.000135270 -0.000242224 9 1 -0.000685695 -0.001240890 -0.000038875 10 1 -0.000519110 0.000785242 -0.000754101 11 1 -0.000101548 0.001412061 0.000339015 12 1 0.000519115 -0.000785251 0.000754108 13 1 0.000101525 -0.001412059 -0.000339026 14 1 0.000685696 0.001240888 0.000038872 15 1 -0.000748507 -0.000673578 0.000478276 16 1 -0.001709724 0.000135274 0.000242225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005214518 RMS 0.001427766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317650 RMS 0.000813546 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532694D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29899 -0.29899 Iteration 1 RMS(Cart)= 0.07699528 RMS(Int)= 0.00211498 Iteration 2 RMS(Cart)= 0.00283404 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R6 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R9 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R10 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R11 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A4 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A5 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A10 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A13 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A14 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A15 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A16 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A17 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A18 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D2 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D3 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D4 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D5 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D6 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13178 D7 2.04362 0.00062 0.08881 0.06133 0.15014 2.19377 D8 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D9 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D10 -1.10445 0.00064 0.08085 0.07555 0.15644 -0.94802 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D13 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D14 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D17 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D18 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D21 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D22 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13178 D23 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D24 -2.04362 -0.00062 -0.08881 -0.06133 -0.15014 -2.19377 D25 1.10445 -0.00064 -0.08085 -0.07555 -0.15643 0.94802 D26 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D27 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D28 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D29 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.166795 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615958 -0.905103 -1.065728 2 6 0 -1.394915 -0.452733 -1.254139 3 6 0 -0.236731 -0.667081 -0.313956 4 6 0 0.236731 0.667081 0.313957 5 6 0 1.394915 0.452733 1.254139 6 6 0 2.615958 0.905103 1.065728 7 1 0 -3.403598 -0.724714 -1.772520 8 1 0 -2.880579 -1.490693 -0.203987 9 1 0 -1.169452 0.119787 -2.138880 10 1 0 -0.517904 -1.358553 0.474201 11 1 0 0.598147 -1.108394 -0.851542 12 1 0 0.517904 1.358553 -0.474201 13 1 0 -0.598147 1.108394 0.851542 14 1 0 1.169452 -0.119787 2.138880 15 1 0 3.403598 0.724715 1.772520 16 1 0 2.880579 1.490693 0.203986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315706 0.000000 3 C 2.506498 1.507077 0.000000 4 C 3.537390 2.524912 1.548687 0.000000 5 C 4.828313 3.859338 2.524912 1.507077 0.000000 6 C 5.932360 4.828313 3.537390 2.506498 1.315706 7 H 1.073532 2.092247 3.487087 4.420687 5.794202 8 H 1.074960 2.094607 2.771346 3.826471 4.917610 9 H 2.072301 1.077673 2.195330 2.879807 4.266077 10 H 2.641747 2.139350 1.085533 2.167567 2.747351 11 H 3.227642 2.136416 1.086635 2.154372 2.739681 12 H 3.910899 2.747351 2.167567 1.085533 2.139350 13 H 3.435354 2.739681 2.154372 1.086635 2.136416 14 H 5.021510 4.266077 2.879807 2.195330 1.077673 15 H 6.851789 5.794202 4.420687 3.487087 2.092247 16 H 6.128942 4.917610 3.826470 2.771346 2.094607 6 7 8 9 10 6 C 0.000000 7 H 6.851789 0.000000 8 H 6.128942 1.822243 0.000000 9 H 5.021510 2.416363 3.043914 0.000000 10 H 3.910899 3.711702 2.461632 3.072164 0.000000 11 H 3.435354 4.124242 3.559074 2.508002 1.750926 12 H 2.641747 4.626425 4.443074 2.674485 3.058599 13 H 3.227642 4.256353 3.616475 3.200993 2.496928 14 H 2.072301 6.047956 4.875567 4.881301 2.674485 15 H 1.073532 7.810638 6.950215 6.047956 4.626426 16 H 1.074960 6.950215 6.499696 4.875567 4.443074 11 12 13 14 15 11 H 0.000000 12 H 2.496928 0.000000 13 H 3.040684 1.750926 0.000000 14 H 3.200993 3.072164 2.508002 0.000000 15 H 4.256353 3.711702 4.124242 2.416363 0.000000 16 H 3.616475 2.461632 3.559075 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954308 -0.222504 0.144155 2 6 0 -1.868336 0.456010 -0.158112 3 6 0 -0.541624 -0.153557 -0.531669 4 6 0 0.541624 0.153557 0.531669 5 6 0 1.868336 -0.456010 0.158112 6 6 0 2.954308 0.222504 -0.144155 7 1 0 -3.875692 0.265335 0.400153 8 1 0 -2.976737 -1.297179 0.133699 9 1 0 -1.893087 1.533348 -0.147777 10 1 0 -0.642733 -1.228349 -0.645608 11 1 0 -0.208072 0.244940 -1.485985 12 1 0 0.642733 1.228349 0.645608 13 1 0 0.208072 -0.244940 1.485985 14 1 0 1.893087 -1.533348 0.147777 15 1 0 3.875692 -0.265335 -0.400152 16 1 0 2.976737 1.297179 -0.133699 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220264 1.3653888 1.3484930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938047906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692458178 A.U. after 12 cycles Convg = 0.5553D-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 -0.000818402 -0.001239981 -0.000066876 2 6 0.000347776 -0.000541304 -0.002084550 3 6 0.000355690 -0.002352830 0.000315158 4 6 -0.000355686 0.002352833 -0.000315160 5 6 -0.000347770 0.000541275 0.002084538 6 6 0.000818396 0.001239998 0.000066885 7 1 0.000123328 0.000745647 0.000141409 8 1 0.000500152 0.000425868 0.000230215 9 1 -0.000504093 0.000310963 0.000616325 10 1 -0.000316322 0.000538013 -0.000211175 11 1 -0.000490839 0.000460737 0.000163236 12 1 0.000316320 -0.000538013 0.000211176 13 1 0.000490839 -0.000460738 -0.000163238 14 1 0.000504089 -0.000310945 -0.000616313 15 1 -0.000123324 -0.000745662 -0.000141417 16 1 -0.000500153 -0.000425860 -0.000230211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352833 RMS 0.000802420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032720 RMS 0.000475285 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48873116D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 Iteration 1 RMS(Cart)= 0.00877893 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R6 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R9 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R10 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R11 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A4 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A5 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A10 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A13 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A14 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A15 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A16 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A17 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A18 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D2 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D3 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D4 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D5 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D6 0.13178 0.00012 -0.01695 0.02347 0.00654 0.13832 D7 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D8 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D9 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D10 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D13 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D14 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D17 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D18 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D21 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D22 -0.13178 -0.00012 0.01695 -0.02347 -0.00654 -0.13832 D23 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D24 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D25 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D28 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D29 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.024988 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610882 -0.909041 -1.067094 2 6 0 -1.388776 -0.460725 -1.261571 3 6 0 -0.233289 -0.670203 -0.313646 4 6 0 0.233289 0.670203 0.313646 5 6 0 1.388776 0.460725 1.261571 6 6 0 2.610882 0.909041 1.067094 7 1 0 -3.404148 -0.711491 -1.762649 8 1 0 -2.870727 -1.490529 -0.201355 9 1 0 -1.168990 0.124401 -2.138729 10 1 0 -0.519858 -1.357174 0.475602 11 1 0 0.605959 -1.109240 -0.844145 12 1 0 0.519858 1.357174 -0.475602 13 1 0 -0.605959 1.109240 0.844145 14 1 0 1.168990 -0.124401 2.138729 15 1 0 3.404148 0.711491 1.762649 16 1 0 2.870727 1.490529 0.201355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316189 0.000000 3 C 2.505530 1.509170 0.000000 4 C 3.534086 2.528122 1.551734 0.000000 5 C 4.826614 3.863950 2.528122 1.509170 0.000000 6 C 5.926805 4.826614 3.534086 2.505530 1.316189 7 H 1.073356 2.091815 3.486497 4.410332 5.787237 8 H 1.074779 2.093020 2.764348 3.816923 4.908249 9 H 2.072548 1.077072 2.199514 2.877226 4.268175 10 H 2.636877 2.139255 1.084879 2.168805 2.750524 11 H 3.230767 2.138641 1.085596 2.155407 2.740735 12 H 3.909875 2.750524 2.168805 1.084879 2.139255 13 H 3.427245 2.740735 2.155407 1.085596 2.138641 14 H 5.018008 4.268175 2.877226 2.199514 1.077072 15 H 6.842088 5.787237 4.410332 3.486497 2.091815 16 H 6.116775 4.908249 3.816923 2.764348 2.093020 6 7 8 9 10 6 C 0.000000 7 H 6.842088 0.000000 8 H 6.116775 1.824576 0.000000 9 H 5.018008 2.415798 3.042585 0.000000 10 H 3.909875 3.707534 2.450029 3.074275 0.000000 11 H 3.427246 4.133136 3.556108 2.519576 1.752332 12 H 2.636877 4.618840 4.436292 2.671690 3.058346 13 H 3.230767 4.235599 3.602922 3.191308 2.495282 14 H 2.072548 6.039787 4.864321 4.881056 2.671690 15 H 1.073356 7.797788 6.933993 6.039787 4.618840 16 H 1.074779 6.933993 6.481757 4.864321 4.436292 11 12 13 14 15 11 H 0.000000 12 H 2.495282 0.000000 13 H 3.039855 1.752332 0.000000 14 H 3.191308 3.074275 2.519576 0.000000 15 H 4.235599 3.707534 4.133136 2.415798 0.000000 16 H 3.602922 2.450029 3.556108 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951443 -0.223958 0.143457 2 6 0 -1.869413 0.458581 -0.165907 3 6 0 -0.540491 -0.154144 -0.534863 4 6 0 0.540491 0.154144 0.534863 5 6 0 1.869413 -0.458581 0.165907 6 6 0 2.951443 0.223958 -0.143457 7 1 0 -3.867097 0.261665 0.422459 8 1 0 -2.966315 -1.298592 0.133900 9 1 0 -1.892253 1.535059 -0.138383 10 1 0 -0.643983 -1.228587 -0.643607 11 1 0 -0.201469 0.242371 -1.486892 12 1 0 0.643983 1.228587 0.643607 13 1 0 0.201469 -0.242371 1.486891 14 1 0 1.892253 -1.535059 0.138383 15 1 0 3.867097 -0.261665 -0.422459 16 1 0 2.966315 1.298592 -0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947170 1.3670196 1.3503301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578621072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles Convg = 0.8057D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088396 0.000256046 0.000222647 2 6 -0.000213520 0.000758913 0.000554373 3 6 0.000165685 -0.000987833 -0.000475468 4 6 -0.000165683 0.000987829 0.000475462 5 6 0.000213516 -0.000758915 -0.000554371 6 6 0.000088397 -0.000256042 -0.000222646 7 1 0.000052717 -0.000254209 -0.000174290 8 1 0.000133346 -0.000113924 -0.000151081 9 1 0.000085330 -0.000301823 -0.000044327 10 1 -0.000128302 0.000068586 -0.000098281 11 1 0.000015571 -0.000030776 0.000075336 12 1 0.000128301 -0.000068586 0.000098280 13 1 -0.000015570 0.000030776 -0.000075335 14 1 -0.000085331 0.000301828 0.000044329 15 1 -0.000052715 0.000254203 0.000174287 16 1 -0.000133347 0.000113928 0.000151083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987833 RMS 0.000327270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552701 RMS 0.000150747 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3426D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94958696D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28975 -0.14796 0.10025 Iteration 1 RMS(Cart)= 0.01253621 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R6 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R9 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R10 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R11 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A4 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A5 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A10 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A13 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A14 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A15 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A16 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A17 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A18 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A19 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D2 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D3 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D4 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D5 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D6 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D7 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D8 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D9 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D10 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D13 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D14 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D17 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D18 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D21 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D22 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D23 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D24 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D25 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D28 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.027620 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615180 -0.913364 -1.070242 2 6 0 -1.395772 -0.454263 -1.256779 3 6 0 -0.240321 -0.669920 -0.310119 4 6 0 0.240321 0.669920 0.310119 5 6 0 1.395772 0.454263 1.256779 6 6 0 2.615180 0.913364 1.070242 7 1 0 -3.406642 -0.719680 -1.768972 8 1 0 -2.872521 -1.505145 -0.210914 9 1 0 -1.175950 0.135501 -2.130584 10 1 0 -0.533737 -1.349617 0.482717 11 1 0 0.593345 -1.120657 -0.839495 12 1 0 0.533737 1.349617 -0.482717 13 1 0 -0.593345 1.120657 0.839495 14 1 0 1.175950 -0.135501 2.130584 15 1 0 3.406642 0.719680 1.768973 16 1 0 2.872521 1.505145 0.210915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 C 2.505396 1.509219 0.000000 4 C 3.544865 2.528983 1.552702 0.000000 5 C 4.834580 3.864727 2.528983 1.509219 0.000000 6 C 5.939299 4.834580 3.544866 2.505396 1.316254 7 H 1.073382 2.091981 3.486591 4.421984 5.796248 8 H 1.074650 2.092600 2.763317 3.833037 4.920542 9 H 2.072638 1.076884 2.199590 2.872013 4.264926 10 H 2.633325 2.137898 1.084744 2.169674 2.752483 11 H 3.223484 2.138877 1.085543 2.156944 2.742011 12 H 3.921983 2.752483 2.169674 1.084744 2.137898 13 H 3.445599 2.742011 2.156944 1.085543 2.138877 14 H 5.022253 4.264926 2.872013 2.199590 1.076884 15 H 6.854948 5.796248 4.421984 3.486591 2.091981 16 H 6.132326 4.920542 3.833037 2.763317 2.092600 6 7 8 9 10 6 C 0.000000 7 H 6.854948 0.000000 8 H 6.132325 1.824770 0.000000 9 H 5.022253 2.416213 3.042237 0.000000 10 H 3.921983 3.704120 2.444427 3.073655 0.000000 11 H 3.445599 4.126089 3.543328 2.524926 1.752422 12 H 2.633325 4.632821 4.452655 2.666941 3.058991 13 H 3.223484 4.255065 3.632195 3.182975 2.496617 14 H 2.072638 6.045490 4.873259 4.874672 2.666941 15 H 1.073382 7.810867 6.949654 6.045490 4.632821 16 H 1.074650 6.949654 6.499639 4.873260 4.452656 11 12 13 14 15 11 H 0.000000 12 H 2.496617 0.000000 13 H 3.041502 1.752422 0.000000 14 H 3.182975 3.073655 2.524926 0.000000 15 H 4.255065 3.704120 4.126089 2.416213 0.000000 16 H 3.632195 2.444427 3.543328 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958021 -0.217310 0.147325 2 6 0 -1.870761 0.452826 -0.170966 3 6 0 -0.544782 -0.175225 -0.524623 4 6 0 0.544782 0.175225 0.524623 5 6 0 1.870761 -0.452826 0.170966 6 6 0 2.958021 0.217310 -0.147325 7 1 0 -3.874369 0.278775 0.404924 8 1 0 -2.977737 -1.291692 0.161055 9 1 0 -1.889698 1.529540 -0.173656 10 1 0 -0.651189 -1.252883 -0.587873 11 1 0 -0.212950 0.181114 -1.494836 12 1 0 0.651189 1.252883 0.587873 13 1 0 0.212950 -0.181114 1.494835 14 1 0 1.889698 -1.529540 0.173656 15 1 0 3.874369 -0.278775 -0.404924 16 1 0 2.977737 1.291691 -0.161054 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364485 1.3627371 1.3452941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628351627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534466 A.U. after 10 cycles Convg = 0.7711D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115483 0.000110478 -0.000013637 2 6 -0.000047638 -0.000110645 0.000163798 3 6 -0.000215989 -0.000022842 -0.000121314 4 6 0.000215988 0.000022844 0.000121318 5 6 0.000047638 0.000110653 -0.000163795 6 6 -0.000115480 -0.000110486 0.000013632 7 1 0.000003380 -0.000023015 -0.000003119 8 1 -0.000008960 -0.000003371 -0.000010621 9 1 0.000038681 0.000008841 -0.000021487 10 1 0.000018105 0.000005108 0.000037948 11 1 0.000058834 0.000068797 -0.000010508 12 1 -0.000018105 -0.000005108 -0.000037948 13 1 -0.000058837 -0.000068797 0.000010507 14 1 -0.000038680 -0.000008846 0.000021483 15 1 -0.000003382 0.000023021 0.000003123 16 1 0.000008960 0.000003369 0.000010620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215989 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151907 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18221753D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325366 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R6 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R9 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R10 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R11 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A4 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A5 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A10 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A13 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A14 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A15 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A16 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A17 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A18 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D2 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D3 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D4 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D5 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D6 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D7 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D8 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D9 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D10 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D13 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D14 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D17 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D18 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D21 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D22 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D23 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D24 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D25 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D26 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D27 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D28 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D29 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007531 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614312 -0.911680 -1.069109 2 6 0 -1.394306 -0.455263 -1.257443 3 6 0 -0.238751 -0.670012 -0.311193 4 6 0 0.238751 0.670012 0.311193 5 6 0 1.394306 0.455263 1.257443 6 6 0 2.614312 0.911680 1.069109 7 1 0 -3.405798 -0.718541 -1.767960 8 1 0 -2.872209 -1.501160 -0.208373 9 1 0 -1.173941 0.132186 -2.132719 10 1 0 -0.530305 -1.351679 0.480673 11 1 0 0.596358 -1.117298 -0.841255 12 1 0 0.530305 1.351679 -0.480673 13 1 0 -0.596358 1.117298 0.841255 14 1 0 1.173941 -0.132186 2.132719 15 1 0 3.405798 0.718541 1.767960 16 1 0 2.872209 1.501160 0.208373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 C 2.505221 1.508912 0.000000 4 C 3.542168 2.528584 1.552751 0.000000 5 C 4.832225 3.863944 2.528584 1.508912 0.000000 6 C 5.935919 4.832225 3.542168 2.505221 1.316131 7 H 1.073380 2.091899 3.486361 4.419694 5.794125 8 H 1.074646 2.092521 2.763418 3.829101 4.917251 9 H 2.072580 1.076924 2.199104 2.873614 4.265380 10 H 2.634105 2.138014 1.084769 2.169656 2.751825 11 H 3.225307 2.138749 1.085559 2.156500 2.741204 12 H 3.918887 2.751825 2.169656 1.084769 2.138014 13 H 3.440694 2.741204 2.156500 1.085559 2.138749 14 H 5.020973 4.265380 2.873614 2.199104 1.076924 15 H 6.851884 5.794125 4.419694 3.486361 2.091899 16 H 6.128269 4.917251 3.829101 2.763418 2.092521 6 7 8 9 10 6 C 0.000000 7 H 6.851884 0.000000 8 H 6.128269 1.824698 0.000000 9 H 5.020973 2.416189 3.042209 0.000000 10 H 3.918887 3.704818 2.445740 3.073424 0.000000 11 H 3.440694 4.127353 3.546667 2.522508 1.752655 12 H 2.634105 4.629885 4.448589 2.668497 3.058959 13 H 3.225307 4.251030 3.624574 3.185681 2.496043 14 H 2.072580 6.044263 4.870948 4.876105 2.668497 15 H 1.073380 7.808059 6.945959 6.044263 4.629885 16 H 1.074646 6.945959 6.495071 4.870948 4.448589 11 12 13 14 15 11 H 0.000000 12 H 2.496043 0.000000 13 H 3.040860 1.752655 0.000000 14 H 3.185681 3.073424 2.522508 0.000000 15 H 4.251030 3.704818 4.127353 2.416189 0.000000 16 H 3.624574 2.445740 3.546667 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 -0.218950 0.146530 2 6 0 -1.870200 0.454176 -0.169086 3 6 0 -0.543872 -0.169748 -0.527397 4 6 0 0.543872 0.169748 0.527397 5 6 0 1.870200 -0.454176 0.169086 6 6 0 2.956243 0.218950 -0.146530 7 1 0 -3.872959 0.274552 0.407748 8 1 0 -2.974881 -1.293409 0.153823 9 1 0 -1.890260 1.530907 -0.165355 10 1 0 -0.649510 -1.246741 -0.602561 11 1 0 -0.210047 0.197588 -1.492832 12 1 0 0.649510 1.246741 0.602561 13 1 0 0.210047 -0.197588 1.492832 14 1 0 1.890260 -1.530907 0.165355 15 1 0 3.872959 -0.274551 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053267 1.3639169 1.3466843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977091367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.6060D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021226 -0.000008634 -0.000014203 2 6 0.000021726 0.000009604 0.000014387 3 6 -0.000034643 -0.000054015 -0.000048514 4 6 0.000034643 0.000054015 0.000048514 5 6 -0.000021725 -0.000009607 -0.000014389 6 6 0.000021225 0.000008637 0.000014205 7 1 -0.000000765 0.000004505 0.000006039 8 1 -0.000003219 -0.000004738 0.000003171 9 1 0.000002464 -0.000001281 -0.000009909 10 1 0.000015308 0.000010598 0.000006976 11 1 0.000001635 -0.000000649 0.000003312 12 1 -0.000015307 -0.000010598 -0.000006976 13 1 -0.000001635 0.000000649 -0.000003312 14 1 -0.000002464 0.000001282 0.000009910 15 1 0.000000765 -0.000004507 -0.000006040 16 1 0.000003219 0.000004737 -0.000003171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054015 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059790 RMS 0.000010276 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08705 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52242520D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00090 0.00208 0.00116 -0.00141 Iteration 1 RMS(Cart)= 0.00017114 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R6 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R10 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A4 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A5 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A10 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A13 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A14 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A15 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A16 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A17 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A18 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D2 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D3 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D4 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D5 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D6 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D7 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D8 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D9 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D10 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D13 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D14 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D17 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D18 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D21 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D22 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D23 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D24 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D25 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D26 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D27 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D28 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D29 -3.14141 0.00000 0.00003 0.00013 0.00016 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5528 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0848 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8675 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8227 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8058 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6797 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5065 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3488 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.9612 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9726 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4122 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.3445 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.715 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3488 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.4122 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.3445 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9612 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9726 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.715 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8058 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.1081 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.1899 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -1.0921 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 179.9897 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -114.6688 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 6.7722 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 125.2258 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 64.2899 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -174.2691 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -55.8156 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -58.2398 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.9374 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.2398 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -62.8228 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.9374 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 62.8228 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 114.6688 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -64.2899 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -6.7722 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 174.2691 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -125.2258 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 55.8156 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614312 -0.911680 -1.069109 2 6 0 -1.394306 -0.455263 -1.257443 3 6 0 -0.238751 -0.670012 -0.311193 4 6 0 0.238751 0.670012 0.311193 5 6 0 1.394306 0.455263 1.257443 6 6 0 2.614312 0.911680 1.069109 7 1 0 -3.405798 -0.718541 -1.767960 8 1 0 -2.872209 -1.501160 -0.208373 9 1 0 -1.173941 0.132186 -2.132719 10 1 0 -0.530305 -1.351679 0.480673 11 1 0 0.596358 -1.117298 -0.841255 12 1 0 0.530305 1.351679 -0.480673 13 1 0 -0.596358 1.117298 0.841255 14 1 0 1.173941 -0.132186 2.132719 15 1 0 3.405798 0.718541 1.767960 16 1 0 2.872209 1.501160 0.208373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 C 2.505221 1.508912 0.000000 4 C 3.542168 2.528584 1.552751 0.000000 5 C 4.832225 3.863944 2.528584 1.508912 0.000000 6 C 5.935919 4.832225 3.542168 2.505221 1.316131 7 H 1.073380 2.091899 3.486361 4.419694 5.794125 8 H 1.074646 2.092521 2.763418 3.829101 4.917251 9 H 2.072580 1.076924 2.199104 2.873614 4.265380 10 H 2.634105 2.138014 1.084769 2.169656 2.751825 11 H 3.225307 2.138749 1.085559 2.156500 2.741204 12 H 3.918887 2.751825 2.169656 1.084769 2.138014 13 H 3.440694 2.741204 2.156500 1.085559 2.138749 14 H 5.020973 4.265380 2.873614 2.199104 1.076924 15 H 6.851884 5.794125 4.419694 3.486361 2.091899 16 H 6.128269 4.917251 3.829101 2.763418 2.092521 6 7 8 9 10 6 C 0.000000 7 H 6.851884 0.000000 8 H 6.128269 1.824698 0.000000 9 H 5.020973 2.416189 3.042209 0.000000 10 H 3.918887 3.704818 2.445740 3.073424 0.000000 11 H 3.440694 4.127353 3.546667 2.522508 1.752655 12 H 2.634105 4.629885 4.448589 2.668497 3.058959 13 H 3.225307 4.251030 3.624574 3.185681 2.496043 14 H 2.072580 6.044263 4.870948 4.876105 2.668497 15 H 1.073380 7.808059 6.945959 6.044263 4.629885 16 H 1.074646 6.945959 6.495071 4.870948 4.448589 11 12 13 14 15 11 H 0.000000 12 H 2.496043 0.000000 13 H 3.040860 1.752655 0.000000 14 H 3.185681 3.073424 2.522508 0.000000 15 H 4.251030 3.704818 4.127353 2.416189 0.000000 16 H 3.624574 2.445740 3.546667 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 -0.218950 0.146530 2 6 0 -1.870200 0.454176 -0.169086 3 6 0 -0.543872 -0.169748 -0.527397 4 6 0 0.543872 0.169748 0.527397 5 6 0 1.870200 -0.454176 0.169086 6 6 0 2.956243 0.218950 -0.146530 7 1 0 -3.872959 0.274552 0.407748 8 1 0 -2.974881 -1.293409 0.153823 9 1 0 -1.890260 1.530907 -0.165355 10 1 0 -0.649510 -1.246741 -0.602561 11 1 0 -0.210047 0.197588 -1.492832 12 1 0 0.649510 1.246741 0.602561 13 1 0 0.210047 -0.197588 1.492832 14 1 0 1.890260 -1.530907 0.165355 15 1 0 3.872959 -0.274551 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053267 1.3639169 1.3466843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.544571 -0.080102 0.000763 -0.000055 0.000000 2 C 0.544571 5.268853 0.273842 -0.082180 0.004460 -0.000055 3 C -0.080102 0.273842 5.462989 0.234554 -0.082180 0.000763 4 C 0.000763 -0.082180 0.234554 5.462989 0.273842 -0.080102 5 C -0.000055 0.004460 -0.082180 0.273842 5.268853 0.544571 6 C 0.000000 -0.000055 0.000763 -0.080102 0.544571 5.195556 7 H 0.396010 -0.051141 0.002628 -0.000070 0.000001 0.000000 8 H 0.399805 -0.054808 -0.001951 0.000056 -0.000001 0.000000 9 H -0.040980 0.398238 -0.040147 -0.000137 -0.000032 0.000002 10 H 0.001785 -0.049643 0.391661 -0.043498 -0.000107 0.000182 11 H 0.000950 -0.045509 0.382656 -0.049134 0.000959 0.000918 12 H 0.000182 -0.000107 -0.043498 0.391661 -0.049643 0.001785 13 H 0.000918 0.000959 -0.049134 0.382656 -0.045509 0.000950 14 H 0.000002 -0.000032 -0.000137 -0.040147 0.398238 -0.040980 15 H 0.000000 0.000001 -0.000070 0.002628 -0.051141 0.396010 16 H 0.000000 -0.000001 0.000056 -0.001951 -0.054808 0.399805 7 8 9 10 11 12 1 C 0.396010 0.399805 -0.040980 0.001785 0.000950 0.000182 2 C -0.051141 -0.054808 0.398238 -0.049643 -0.045509 -0.000107 3 C 0.002628 -0.001951 -0.040147 0.391661 0.382656 -0.043498 4 C -0.000070 0.000056 -0.000137 -0.043498 -0.049134 0.391661 5 C 0.000001 -0.000001 -0.000032 -0.000107 0.000959 -0.049643 6 C 0.000000 0.000000 0.000002 0.000182 0.000918 0.001785 7 H 0.466151 -0.021668 -0.002115 0.000055 -0.000059 0.000000 8 H -0.021668 0.469531 0.002310 0.002263 0.000058 0.000003 9 H -0.002115 0.002310 0.459301 0.002211 -0.000553 0.001403 10 H 0.000055 0.002263 0.002211 0.499274 -0.022574 0.002813 11 H -0.000059 0.000058 -0.000553 -0.022574 0.500985 -0.001045 12 H 0.000000 0.000003 0.001403 0.002813 -0.001045 0.499274 13 H -0.000010 0.000062 0.000209 -0.001045 0.003368 -0.022574 14 H 0.000000 0.000000 0.000000 0.001403 0.000209 0.002211 15 H 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000055 16 H 0.000000 0.000000 0.000000 0.000003 0.000062 0.002263 13 14 15 16 1 C 0.000918 0.000002 0.000000 0.000000 2 C 0.000959 -0.000032 0.000001 -0.000001 3 C -0.049134 -0.000137 -0.000070 0.000056 4 C 0.382656 -0.040147 0.002628 -0.001951 5 C -0.045509 0.398238 -0.051141 -0.054808 6 C 0.000950 -0.040980 0.396010 0.399805 7 H -0.000010 0.000000 0.000000 0.000000 8 H 0.000062 0.000000 0.000000 0.000000 9 H 0.000209 0.000000 0.000000 0.000000 10 H -0.001045 0.001403 0.000000 0.000003 11 H 0.003368 0.000209 -0.000010 0.000062 12 H -0.022574 0.002211 0.000055 0.002263 13 H 0.500985 -0.000553 -0.000059 0.000058 14 H -0.000553 0.459301 -0.002115 0.002310 15 H -0.000059 -0.002115 0.466151 -0.021668 16 H 0.000058 0.002310 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.419405 2 C -0.207448 3 C -0.451931 4 C -0.451931 5 C -0.207448 6 C -0.419405 7 H 0.210218 8 H 0.204339 9 H 0.220290 10 H 0.215216 11 H 0.228721 12 H 0.215216 13 H 0.228721 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 2 C 0.012842 3 C -0.007994 4 C -0.007994 5 C 0.012842 6 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= -36.2173 YYYX= 1.7141 YYYZ= -0.1251 ZZZX= -1.0228 ZZZY= -1.3288 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= -0.6187 ZZXY= 0.2038 N-N= 2.130977091367D+02 E-N=-9.643706305310D+02 KE= 2.312831656995D+02 1|1|UNPC-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|AM4010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Reac_app_opt||0,1|C,-2.6143123749,-0.911679 593,-1.0691091001|C,-1.3943061692,-0.4552627778,-1.2574427418|C,-0.238 7512048,-0.6700120647,-0.3111925368|C,0.2387511993,0.670012063,0.31119 25478|C,1.394306174,0.4552627838,1.2574427428|C,2.6143123802,0.9116795 919,1.0691090853|H,-3.4057981292,-0.7185405468,-1.7679603973|H,-2.8722 092254,-1.501159931,-0.2083732778|H,-1.173940902,0.1321855589,-2.13271 86143|H,-0.530305449,-1.3516792889,0.4806727297|H,0.5963583062,-1.1172 976488,-0.8412549391|H,0.5303054297,1.3516792898,-0.4806727214|H,-0.59 63583123,1.1172976418,0.8412549548|H,1.1739409209,-0.1321855691,2.1327 18608|H,3.4057981351,0.718540568,1.767960388|H,2.8722092216,1.50115993 27,0.2083732623||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925353|RM SD=6.060e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=0.6996435,-1. 428724,0.7290805,0.5668688,-0.145801,-2.1071308|PG=C01 [X(C6H10)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 14 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 12:30:51 2012.