Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64275/Gau-18761.inp -scrdir=/home/scan-user-1/run/64275/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18762. 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: EM64L-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2796258.cx1b/rwf -------------------------------- # 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.48575 -0.14304 1.83987 C -3.23458 0.00154 1.33962 H -4.92711 0.64529 2.41314 H -5.03224 -1.04551 1.66158 C -2.59934 -1.13307 0.51454 H -2.68809 0.90401 1.51791 H -2.06884 -1.79465 1.16705 H -3.36721 -1.67568 0.0038 C -1.62248 -0.53452 -0.51458 C -0.98724 -1.66912 -1.33965 H -0.85461 0.00809 -0.00384 H -2.15298 0.12707 -1.16709 C 0.26393 -1.52455 -1.83991 H -1.53373 -2.5716 -1.51794 H 0.70529 -2.31288 -2.41318 H 0.81042 -0.62207 -1.66162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.54 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.3552 estimate D2E/DX2 ! ! R13 R(10,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,5,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A13 A(5,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(5,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,10,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,10,14) 120.0 estimate D2E/DX2 ! ! A22 A(10,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(10,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,5,9) 150.0 estimate D2E/DX2 ! ! D8 D(6,2,5,7) 90.0 estimate D2E/DX2 ! ! D9 D(6,2,5,8) -150.0 estimate D2E/DX2 ! ! D10 D(6,2,5,9) -30.0 estimate D2E/DX2 ! ! D11 D(2,5,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(2,5,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,5,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,5,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,5,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,5,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,5,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,5,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(5,9,10,13) -150.0 estimate D2E/DX2 ! ! D21 D(5,9,10,14) 30.0 estimate D2E/DX2 ! ! D22 D(11,9,10,13) -30.0 estimate D2E/DX2 ! ! D23 D(11,9,10,14) 150.0 estimate D2E/DX2 ! ! D24 D(12,9,10,13) 90.0 estimate D2E/DX2 ! ! D25 D(12,9,10,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,10,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,10,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,10,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,10,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.485746 -0.143037 1.839871 2 6 0 -3.234582 0.001536 1.339615 3 1 0 -4.927114 0.645290 2.413137 4 1 0 -5.032236 -1.045513 1.661582 5 6 0 -2.599343 -1.133065 0.514539 6 1 0 -2.688092 0.904011 1.517905 7 1 0 -2.068840 -1.794653 1.167047 8 1 0 -3.367209 -1.675675 0.003799 9 6 0 -1.622478 -0.534521 -0.514577 10 6 0 -0.987238 -1.669122 -1.339653 11 1 0 -0.854612 0.008089 -0.003837 12 1 0 -2.152981 0.127067 -1.167085 13 6 0 0.263925 -1.524549 -1.839908 14 1 0 -1.533728 -2.571597 -1.517943 15 1 0 0.705293 -2.312876 -2.413175 16 1 0 0.810415 -0.622074 -1.661619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 C 2.509019 1.540000 3.490808 2.691159 0.000000 6 H 2.105120 1.070000 2.425200 3.052261 2.272510 7 H 3.003658 2.148263 3.959267 3.096367 1.070000 8 H 2.640315 2.148263 3.691218 2.432624 1.070000 9 C 3.727598 2.514809 4.569910 4.077159 1.540000 10 C 4.967682 3.875582 5.912914 5.075264 2.514809 11 H 4.075197 2.732978 4.778395 4.619116 2.148263 12 H 3.815302 2.732978 4.558767 4.203143 2.148263 13 C 6.165121 4.967682 7.052906 6.367042 3.727598 14 H 5.087949 4.204707 6.108749 4.967682 2.708485 15 H 7.052906 5.912914 7.985489 7.150461 4.569911 16 H 6.367042 5.075263 7.150460 6.734948 4.077159 6 7 8 9 10 6 H 0.000000 7 H 2.790944 0.000000 8 H 3.067328 1.747303 0.000000 9 C 2.708485 2.148263 2.148263 0.000000 10 C 4.204707 2.732978 2.732978 1.540000 0.000000 11 H 2.545589 2.468846 3.024610 1.070000 2.148263 12 H 2.845902 3.024610 2.468846 1.070000 2.148263 13 C 5.087949 3.815302 4.075197 2.509019 1.355200 14 H 4.756972 2.845902 2.545589 2.272510 1.070000 15 H 6.108749 4.558767 4.778395 3.490808 2.105120 16 H 4.967682 4.203142 4.619116 2.691159 2.105120 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.640315 3.003658 0.000000 14 H 3.067328 2.790944 2.105120 0.000000 15 H 3.691218 3.959267 1.070000 2.425200 0.000000 16 H 2.432624 3.096368 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374836 0.690756 1.839889 2 6 0 -1.123672 0.835329 1.339634 3 1 0 -2.816204 1.479083 2.413155 4 1 0 -2.921325 -0.211720 1.661601 5 6 0 -0.488432 -0.299272 0.514558 6 1 0 -0.577182 1.737804 1.517924 7 1 0 0.042071 -0.960860 1.167066 8 1 0 -1.256299 -0.841882 0.003818 9 6 0 0.488432 0.299272 -0.514558 10 6 0 1.123672 -0.835329 -1.339634 11 1 0 1.256299 0.841882 -0.003818 12 1 0 -0.042071 0.960860 -1.167066 13 6 0 2.374836 -0.690756 -1.839889 14 1 0 0.577182 -1.737804 -1.517924 15 1 0 2.816204 -1.479083 -2.413155 16 1 0 2.921325 0.211720 -1.661601 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753037 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.9458804077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=4687580. SCF Done: E(RHF) = -231.680294537 A.U. after 11 cycles Convg = 0.5228D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.540405 0.393662 0.400332 -0.085311 -0.038773 2 C 0.540405 5.278820 -0.051049 -0.054113 0.277539 0.398196 3 H 0.393662 -0.051049 0.465117 -0.018968 0.002666 -0.001300 4 H 0.400332 -0.054113 -0.018968 0.463262 -0.001583 0.001977 5 C -0.085311 0.277539 0.002666 -0.001583 5.451121 -0.032422 6 H -0.038773 0.398196 -0.001300 0.001977 -0.032422 0.446657 7 H -0.001327 -0.045504 -0.000059 0.000271 0.382889 0.001060 8 H -0.000133 -0.045351 0.000062 0.001584 0.392744 0.001724 9 C 0.002974 -0.079870 -0.000074 0.000020 0.235494 -0.002282 10 C -0.000074 0.004563 0.000000 0.000000 -0.079870 0.000020 11 H 0.000064 -0.001007 0.000001 0.000001 -0.044334 0.001669 12 H 0.000133 0.000297 -0.000003 0.000007 -0.046820 0.000477 13 C 0.000000 -0.000074 0.000000 0.000000 0.002974 0.000000 14 H 0.000000 0.000020 0.000000 0.000000 -0.002282 0.000001 15 H 0.000000 0.000000 0.000000 0.000000 -0.000074 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000020 0.000000 7 8 9 10 11 12 1 C -0.001327 -0.000133 0.002974 -0.000074 0.000064 0.000133 2 C -0.045504 -0.045351 -0.079870 0.004563 -0.001007 0.000297 3 H -0.000059 0.000062 -0.000074 0.000000 0.000001 -0.000003 4 H 0.000271 0.001584 0.000020 0.000000 0.000001 0.000007 5 C 0.382889 0.392744 0.235494 -0.079870 -0.044334 -0.046820 6 H 0.001060 0.001724 -0.002282 0.000020 0.001669 0.000477 7 H 0.492632 -0.022753 -0.046820 0.000297 -0.001510 0.003303 8 H -0.022753 0.490198 -0.044334 -0.001007 0.003005 -0.001510 9 C -0.046820 -0.044334 5.451121 0.277539 0.392744 0.382889 10 C 0.000297 -0.001007 0.277539 5.278820 -0.045351 -0.045504 11 H -0.001510 0.003005 0.392744 -0.045351 0.490198 -0.022753 12 H 0.003303 -0.001510 0.382889 -0.045504 -0.022753 0.492632 13 C 0.000133 0.000064 -0.085311 0.540405 -0.000133 -0.001327 14 H 0.000477 0.001669 -0.032422 0.398196 0.001724 0.001060 15 H -0.000003 0.000001 0.002666 -0.051049 0.000062 -0.000059 16 H 0.000007 0.000001 -0.001583 -0.054113 0.001584 0.000271 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000074 0.000020 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.002974 -0.002282 -0.000074 0.000020 6 H 0.000000 0.000001 0.000000 0.000000 7 H 0.000133 0.000477 -0.000003 0.000007 8 H 0.000064 0.001669 0.000001 0.000001 9 C -0.085311 -0.032422 0.002666 -0.001583 10 C 0.540405 0.398196 -0.051049 -0.054113 11 H -0.000133 0.001724 0.000062 0.001584 12 H -0.001327 0.001060 -0.000059 0.000271 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.425466 2 C -0.222873 3 H 0.209944 4 H 0.207209 5 C -0.452752 6 H 0.222995 7 H 0.236906 8 H 0.224036 9 C -0.452752 10 C -0.222873 11 H 0.224036 12 H 0.236906 13 C -0.425466 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 5 C 0.008190 9 C 0.008190 10 C 0.000122 13 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= -38.7396 YY= -37.2575 ZZ= -41.6381 XY= 1.6710 XZ= -0.5467 YZ= 1.7740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4721 YY= 1.9542 ZZ= -2.4264 XY= 1.6710 XZ= -0.5467 YZ= 1.7740 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= -638.1363 YYYY= -170.3135 ZZZZ= -535.9520 XXXY= 104.2544 XXXZ= 223.3474 YYYX= 91.3565 YYYZ= -79.6768 ZZZX= 257.5943 ZZZY= -82.7249 XXYY= -135.4855 XXZZ= -176.6207 YYZZ= -97.4267 XXYZ= -21.3002 YYXZ= 74.1500 ZZXY= 18.0751 N-N= 2.109458804077D+02 E-N=-9.599511011509D+02 KE= 2.311246842054D+02 Symmetry AG KE= 1.171338530950D+02 Symmetry AU KE= 1.139908311104D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049888691 0.013769135 -0.016985243 2 6 -0.052795739 -0.028394218 0.012342649 3 1 -0.005219686 -0.001540763 0.002109529 4 1 -0.004963603 0.000167927 0.001708644 5 6 0.002839569 0.036565708 0.006714320 6 1 0.004908589 0.000557399 -0.000694024 7 1 0.005656916 -0.007608991 0.005609859 8 1 -0.007102975 -0.005859409 -0.002239383 9 6 -0.002839569 -0.036565708 -0.006714320 10 6 0.052795739 0.028394218 -0.012342649 11 1 0.007102975 0.005859409 0.002239383 12 1 -0.005656916 0.007608991 -0.005609859 13 6 -0.049888691 -0.013769135 0.016985243 14 1 -0.004908589 -0.000557399 0.000694024 15 1 0.005219686 0.001540763 -0.002109529 16 1 0.004963603 -0.000167927 -0.001708644 ------------------------------------------------------------------- Cartesian Forces: Max 0.052795739 RMS 0.018709218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840189 RMS 0.009138563 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786267D-02 EMin= 2.36824107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012023 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 15. 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 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 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 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 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 -0.01260 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 -0.01778 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 -0.00543 -0.00542 D3 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D4 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D5 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D6 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D7 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D8 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D9 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 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 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D15 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 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 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 D29 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.101974 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.491581 -0.132007 1.843010 2 6 0 -3.274586 -0.032328 1.356773 3 1 0 -4.925253 0.656487 2.427297 4 1 0 -5.086198 -1.007167 1.665256 5 6 0 -2.597677 -1.121135 0.531957 6 1 0 -2.704006 0.858085 1.543533 7 1 0 -2.042860 -1.777892 1.193702 8 1 0 -3.366104 -1.701941 0.038055 9 6 0 -1.624144 -0.546451 -0.531995 10 6 0 -0.947235 -1.635258 -1.356811 11 1 0 -0.855717 0.034355 -0.038093 12 1 0 -2.178961 0.110307 -1.193740 13 6 0 0.269761 -1.535579 -1.843048 14 1 0 -1.517815 -2.525671 -1.543571 15 1 0 0.703432 -2.324073 -2.427335 16 1 0 0.864377 -0.660419 -1.665294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 H 1.072933 2.084512 0.000000 4 H 1.072879 2.080243 1.836941 0.000000 5 C 2.506813 1.524476 3.488534 2.736804 0.000000 6 H 2.065283 1.073907 2.399087 3.028006 2.225288 7 H 3.021056 2.142600 3.969402 3.174632 1.084924 8 H 2.643720 2.129553 3.701568 2.467634 1.082476 9 C 3.746279 2.560414 4.593668 4.126256 1.552424 10 C 5.006097 3.917841 5.949470 5.163177 2.560414 11 H 4.097040 2.793031 4.798575 4.677941 2.166688 12 H 3.824759 2.779542 4.577373 4.227840 2.160972 13 C 6.182833 5.006097 7.073130 6.424462 3.746279 14 H 5.103121 4.208919 6.124097 5.033467 2.728853 15 H 7.073130 5.949470 8.008326 7.211335 4.593668 16 H 6.424462 5.163177 7.211335 6.828041 4.126256 6 7 8 9 10 6 H 0.000000 7 H 2.740050 0.000000 8 H 3.042790 1.758484 0.000000 9 C 2.728853 2.160972 2.166688 0.000000 10 C 4.208919 2.779542 2.793031 1.524476 0.000000 11 H 2.568316 2.492161 3.053288 1.082476 2.129553 12 H 2.885743 3.046917 2.492161 1.084924 2.142600 13 C 5.103121 3.824759 4.097040 2.506813 1.314322 14 H 4.731497 2.885743 2.568316 2.225288 1.073907 15 H 6.124097 4.577373 4.798575 3.488534 2.084512 16 H 5.033467 4.227840 4.677941 2.736804 2.080243 11 12 13 14 15 11 H 0.000000 12 H 1.758484 0.000000 13 C 2.643720 3.021056 0.000000 14 H 3.042790 2.740050 2.065283 0.000000 15 H 3.701568 3.969402 1.072933 2.399087 0.000000 16 H 2.467634 3.174632 1.072879 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380671 0.701786 1.843029 2 6 0 -1.163675 0.801465 1.356792 3 1 0 -2.814343 1.490280 2.427316 4 1 0 -2.975288 -0.173374 1.665275 5 6 0 -0.486766 -0.287342 0.531976 6 1 0 -0.593096 1.691878 1.543552 7 1 0 0.068051 -0.944099 1.193721 8 1 0 -1.255194 -0.868148 0.038074 9 6 0 0.486766 0.287342 -0.531976 10 6 0 1.163675 -0.801465 -1.356792 11 1 0 1.255194 0.868148 -0.038074 12 1 0 -0.068051 0.944099 -1.193721 13 6 0 2.380671 -0.701786 -1.843029 14 1 0 0.593096 -1.691878 -1.543552 15 1 0 2.814343 -1.490280 -2.427316 16 1 0 2.975288 0.173374 -1.665275 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162842 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.2487318730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=4687580. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733131 0.001122568 -0.001055793 2 6 0.003247984 -0.003626718 -0.004314187 3 1 -0.001685892 -0.001287470 0.000508695 4 1 -0.003058453 0.000203130 0.001209861 5 6 0.000917584 0.007048710 0.000558397 6 1 0.002875615 0.000449530 0.000576083 7 1 0.000557958 -0.001034115 -0.000082300 8 1 0.000448708 -0.003204176 -0.000238359 9 6 -0.000917584 -0.007048710 -0.000558397 10 6 -0.003247984 0.003626718 0.004314187 11 1 -0.000448708 0.003204176 0.000238359 12 1 -0.000557958 0.001034115 0.000082300 13 6 -0.000733131 -0.001122568 0.001055793 14 1 -0.002875615 -0.000449530 -0.000576083 15 1 0.001685892 0.001287470 -0.000508695 16 1 0.003058453 -0.000203130 -0.001209861 ------------------------------------------------------------------- Cartesian Forces: Max 0.007048710 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843766 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. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532831 trying DSYEV. 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=-2.53124811D-03 EMin= 2.34634013D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693799 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 3.48D-09 for atom 15. 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 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 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 0.00559 0.00499 2.08847 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 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 -0.00542 -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 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D6 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D7 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D8 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D9 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D10 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 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 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D15 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 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 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.217768 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 -4.484047 -0.120991 1.799488 2 6 0 -3.240238 -0.059635 1.377198 3 1 0 -4.915679 0.656765 2.399923 4 1 0 -5.124099 -0.952142 1.564402 5 6 0 -2.552422 -1.132143 0.559362 6 1 0 -2.633242 0.793766 1.629213 7 1 0 -1.927622 -1.738578 1.210731 8 1 0 -3.298397 -1.785792 0.117781 9 6 0 -1.669399 -0.535443 -0.559400 10 6 0 -0.981583 -1.607951 -1.377236 11 1 0 -0.923423 0.118206 -0.117819 12 1 0 -2.294199 0.070992 -1.210769 13 6 0 0.262226 -1.546595 -1.799526 14 1 0 -1.588578 -2.461352 -1.629251 15 1 0 0.693858 -2.324351 -2.399961 16 1 0 0.902279 -0.715444 -1.564440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 H 1.073188 2.089569 0.000000 4 H 1.075055 2.092976 1.824860 0.000000 5 C 2.508289 1.514008 3.488960 2.766953 0.000000 6 H 2.071534 1.077149 2.412941 3.042493 2.204595 7 H 3.081968 2.137644 4.010029 3.310745 1.087391 8 H 2.646783 2.137552 3.713469 2.474040 1.085693 9 C 3.695723 2.538571 4.551625 4.076657 1.545124 10 C 4.956801 3.884033 5.905335 5.122867 2.538571 11 H 4.051089 2.763030 4.750492 4.649859 2.162310 12 H 3.727457 2.758555 4.500265 4.093496 2.155824 13 C 6.124732 4.956801 7.021457 6.378235 3.695723 14 H 5.061351 4.187476 6.084940 4.997704 2.736022 15 H 7.021457 5.905335 7.961963 7.172710 4.551625 16 H 6.378235 5.122867 7.172710 6.794330 4.076657 6 7 8 9 10 6 H 0.000000 7 H 2.661916 0.000000 8 H 3.062838 1.753794 0.000000 9 C 2.736022 2.155824 2.162310 0.000000 10 C 4.187476 2.758555 2.763030 1.514008 0.000000 11 H 2.536135 2.494214 3.053067 1.085693 2.137552 12 H 2.950059 3.045091 2.494214 1.087391 2.137644 13 C 5.061351 3.727457 4.051089 2.508289 1.314973 14 H 4.722785 2.950059 2.536135 2.204595 1.077149 15 H 6.084940 4.500265 4.750492 3.488960 2.089569 16 H 4.997704 4.093496 4.649859 2.766953 2.092976 11 12 13 14 15 11 H 0.000000 12 H 1.753794 0.000000 13 C 2.646783 3.081968 0.000000 14 H 3.062838 2.661916 2.071534 0.000000 15 H 3.713469 4.010029 1.073188 2.412941 0.000000 16 H 2.474040 3.310745 1.075055 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373136 0.712802 1.799507 2 6 0 -1.129328 0.774158 1.377217 3 1 0 -2.804769 1.490558 2.399942 4 1 0 -3.013189 -0.118349 1.564421 5 6 0 -0.441512 -0.298350 0.559381 6 1 0 -0.522332 1.627559 1.629232 7 1 0 0.183289 -0.904785 1.210750 8 1 0 -1.187487 -0.951999 0.117800 9 6 0 0.441512 0.298350 -0.559381 10 6 0 1.129328 -0.774158 -1.377217 11 1 0 1.187487 0.951999 -0.117800 12 1 0 -0.183289 0.904785 -1.210750 13 6 0 2.373136 -0.712802 -1.799507 14 1 0 0.522332 -1.627559 -1.629232 15 1 0 2.804769 -1.490558 -2.399942 16 1 0 3.013189 0.118349 -1.564421 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869083 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.9260055947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=4687580. SCF Done: E(RHF) = -231.690495145 A.U. after 11 cycles Convg = 0.3797D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001715595 0.000395002 -0.000445566 2 6 0.002381868 -0.001272070 -0.000443921 3 1 -0.000265528 0.000229710 -0.000236133 4 1 0.000226493 0.000169143 0.000174447 5 6 -0.001258800 0.000093955 0.000615852 6 1 0.000176529 -0.000537850 0.000867617 7 1 0.000184348 0.000590733 -0.000358768 8 1 0.000458701 -0.000475703 0.000954651 9 6 0.001258800 -0.000093955 -0.000615852 10 6 -0.002381868 0.001272070 0.000443921 11 1 -0.000458701 0.000475703 -0.000954651 12 1 -0.000184348 -0.000590733 0.000358768 13 6 0.001715595 -0.000395002 0.000445566 14 1 -0.000176529 0.000537850 -0.000867617 15 1 0.000265528 -0.000229710 0.000236133 16 1 -0.000226493 -0.000169143 -0.000174447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381868 RMS 0.000816020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459733 RMS 0.000504081 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=-1.38465051D-03 EMin= 1.23155089D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845455 RMS(Int)= 0.03608764 Iteration 2 RMS(Cart)= 0.04752555 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 4.72D-08 for atom 15. 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 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 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 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 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 0.04393 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 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D6 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D7 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D8 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D9 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D10 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 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 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D15 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 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 0.374561 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.457758 -0.102122 1.725946 2 6 0 -3.172713 -0.107229 1.440368 3 1 0 -4.904995 0.667254 2.326657 4 1 0 -5.130088 -0.861438 1.368199 5 6 0 -2.468242 -1.146547 0.609359 6 1 0 -2.540656 0.684881 1.809272 7 1 0 -1.729413 -1.659279 1.221589 8 1 0 -3.175934 -1.897440 0.268889 9 6 0 -1.753579 -0.521039 -0.609397 10 6 0 -1.049108 -1.560357 -1.440406 11 1 0 -1.045887 0.229854 -0.268926 12 1 0 -2.492408 -0.008307 -1.221627 13 6 0 0.235938 -1.565464 -1.725984 14 1 0 -1.681165 -2.352467 -1.809310 15 1 0 0.683174 -2.334840 -2.326694 16 1 0 0.908267 -0.806148 -1.368237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 H 1.073691 2.094309 0.000000 4 H 1.075440 2.098894 1.818299 0.000000 5 C 2.509137 1.505669 3.489520 2.782544 0.000000 6 H 2.074029 1.078436 2.420350 3.048083 2.190699 7 H 3.181664 2.130690 4.088796 3.496088 1.087928 8 H 2.643721 2.139447 3.715067 2.469919 1.086549 9 C 3.597486 2.527196 4.468095 3.927794 1.545111 10 C 4.875566 3.862660 5.832742 5.003114 2.527196 11 H 3.966181 2.749310 4.671304 4.533409 2.165400 12 H 3.543951 2.749331 4.343648 3.793730 2.156080 13 C 6.007327 4.875566 6.916510 6.234088 3.597486 14 H 5.027083 4.222111 6.051283 4.920854 2.814906 15 H 6.916510 5.832742 7.867266 7.043945 4.468095 16 H 6.234088 5.003114 7.043945 6.629696 3.927794 6 7 8 9 10 6 H 0.000000 7 H 2.549230 0.000000 8 H 3.073230 1.748366 0.000000 9 C 2.814906 2.156080 2.165400 0.000000 10 C 4.222111 2.749331 2.749310 1.505669 0.000000 11 H 2.600057 2.501533 3.058059 1.086549 2.139447 12 H 3.109532 3.045845 2.501533 1.087928 2.130690 13 C 5.027083 3.543951 3.966181 2.509137 1.316405 14 H 4.801911 3.109532 2.600057 2.190699 1.078436 15 H 6.051283 4.343648 4.671304 3.489520 2.094309 16 H 4.920854 3.793730 4.533409 2.782544 2.098894 11 12 13 14 15 11 H 0.000000 12 H 1.748366 0.000000 13 C 2.643721 3.181664 0.000000 14 H 3.073230 2.549230 2.074029 0.000000 15 H 3.715067 4.088796 1.073691 2.420350 0.000000 16 H 2.469919 3.496088 1.075440 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346848 0.731671 1.725965 2 6 0 -1.061803 0.726564 1.440387 3 1 0 -2.794085 1.501047 2.326676 4 1 0 -3.019177 -0.027645 1.368218 5 6 0 -0.357331 -0.312754 0.609378 6 1 0 -0.429746 1.518674 1.809291 7 1 0 0.381498 -0.825486 1.221608 8 1 0 -1.065023 -1.063647 0.268907 9 6 0 0.357331 0.312754 -0.609378 10 6 0 1.061803 -0.726564 -1.440387 11 1 0 1.065023 1.063647 -0.268907 12 1 0 -0.381498 0.825486 -1.221608 13 6 0 2.346848 -0.731671 -1.725965 14 1 0 0.429746 -1.518674 -1.809291 15 1 0 2.794085 -1.501047 -2.326676 16 1 0 3.019177 0.027645 -1.368218 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481243 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.7512937010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687580. SCF Done: E(RHF) = -231.692174745 A.U. after 12 cycles Convg = 0.4318D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465196 0.000369016 -0.000983687 2 6 -0.000354177 0.002254364 0.001091315 3 1 0.001017152 0.000455819 -0.000018407 4 1 0.001589988 -0.000683358 0.000071073 5 6 -0.000962388 -0.005119681 0.001519645 6 1 -0.000970122 -0.000724230 0.000738806 7 1 0.000213533 0.001047805 -0.000987753 8 1 -0.000023614 0.001164534 0.000313136 9 6 0.000962388 0.005119681 -0.001519645 10 6 0.000354177 -0.002254364 -0.001091315 11 1 0.000023614 -0.001164534 -0.000313136 12 1 -0.000213533 -0.001047805 0.000987753 13 6 0.001465196 -0.000369016 0.000983687 14 1 0.000970122 0.000724230 -0.000738806 15 1 -0.001017152 -0.000455819 0.000018407 16 1 -0.001589988 0.000683358 -0.000071073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005119681 RMS 0.001427760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317633 RMS 0.000813542 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=-1.11532029D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699622 RMS(Int)= 0.00211503 Iteration 2 RMS(Cart)= 0.00283412 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 11. 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 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 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 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 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 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D6 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D7 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D8 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94802 D9 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D10 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 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 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D15 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 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 0.13179 D23 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D24 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D25 -1.10445 0.00064 0.08086 0.07555 0.15644 -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 0.192194 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.438551 -0.086820 1.679964 2 6 0 -3.140466 -0.120774 1.468054 3 1 0 -4.894814 0.670686 2.288635 4 1 0 -5.103166 -0.824449 1.267982 5 6 0 -2.425566 -1.151188 0.632326 6 1 0 -2.508470 0.631409 1.910977 7 1 0 -1.633028 -1.613317 1.214646 8 1 0 -3.113946 -1.937448 0.338538 9 6 0 -1.796255 -0.516398 -0.632364 10 6 0 -1.081354 -1.546812 -1.468092 11 1 0 -1.107875 0.269862 -0.338576 12 1 0 -2.588793 -0.054269 -1.214684 13 6 0 0.216730 -1.580766 -1.680002 14 1 0 -1.713351 -2.298995 -1.911015 15 1 0 0.672994 -2.338272 -2.288673 16 1 0 0.881345 -0.843137 -1.268020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315706 0.000000 3 H 1.073532 2.092247 0.000000 4 H 1.074960 2.094607 1.822243 0.000000 5 C 2.506498 1.507077 3.487087 2.771346 0.000000 6 H 2.072301 1.077673 2.416363 3.043914 2.195330 7 H 3.227642 2.136416 4.124242 3.559075 1.086635 8 H 2.641747 2.139350 3.711702 2.461632 1.085533 9 C 3.537389 2.524912 4.420687 3.826470 1.548687 10 C 4.828313 3.859338 5.794202 4.917609 2.524912 11 H 3.910899 2.747351 4.626425 4.443073 2.167567 12 H 3.435353 2.739681 4.256353 3.616473 2.154372 13 C 5.932359 4.828313 6.851788 6.128941 3.537389 14 H 5.021510 4.266077 6.047956 4.875567 2.879807 15 H 6.851788 5.794202 7.810637 6.950214 4.420687 16 H 6.128941 4.917609 6.950214 6.499695 3.826470 6 7 8 9 10 6 H 0.000000 7 H 2.508001 0.000000 8 H 3.072164 1.750926 0.000000 9 C 2.879807 2.154372 2.167567 0.000000 10 C 4.266077 2.739681 2.747351 1.507077 0.000000 11 H 2.674485 2.496928 3.058599 1.085533 2.139350 12 H 3.200994 3.040684 2.496928 1.086635 2.136416 13 C 5.021510 3.435353 3.910899 2.506498 1.315706 14 H 4.881301 3.200994 2.674485 2.195330 1.077673 15 H 6.047956 4.256353 4.626425 3.487087 2.092247 16 H 4.875567 3.616473 4.443073 2.771346 2.094607 11 12 13 14 15 11 H 0.000000 12 H 1.750926 0.000000 13 C 2.641747 3.227642 0.000000 14 H 3.072164 2.508001 2.072301 0.000000 15 H 3.711702 4.124242 1.073532 2.416363 0.000000 16 H 2.461632 3.559075 1.074960 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327640 0.746973 1.679983 2 6 0 -1.029556 0.713019 1.468073 3 1 0 -2.783904 1.504479 2.288654 4 1 0 -2.992256 0.009344 1.268001 5 6 0 -0.314656 -0.317395 0.632345 6 1 0 -0.397560 1.465202 1.910996 7 1 0 0.477882 -0.779524 1.214665 8 1 0 -1.003035 -1.103655 0.338557 9 6 0 0.314656 0.317395 -0.632345 10 6 0 1.029556 -0.713019 -1.468073 11 1 0 1.003035 1.103655 -0.338557 12 1 0 -0.477882 0.779524 -1.214665 13 6 0 2.327640 -0.746973 -1.679983 14 1 0 0.397560 -1.465202 -1.910996 15 1 0 2.783904 -1.504479 -2.288654 16 1 0 2.992256 -0.009344 -1.268001 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220201 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1938087249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687580. SCF Done: E(RHF) = -231.692458177 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001082446 -0.000659197 0.000778183 2 6 0.000778008 0.000303704 0.002015386 3 1 0.000285051 0.000499307 -0.000510535 4 1 0.000509954 0.000052091 -0.000470891 5 6 -0.000446415 -0.002192141 0.000869993 6 1 -0.000552078 0.000191809 -0.000623758 7 1 -0.000362792 0.000500480 -0.000312653 8 1 -0.000070772 0.000653013 -0.000051745 9 6 0.000446415 0.002192141 -0.000869993 10 6 -0.000778008 -0.000303704 -0.002015386 11 1 0.000070772 -0.000653013 0.000051745 12 1 0.000362792 -0.000500480 0.000312653 13 6 0.001082446 0.000659197 -0.000778183 14 1 0.000552078 -0.000191809 0.000623758 15 1 -0.000285051 -0.000499307 0.000510535 16 1 -0.000509954 -0.000052091 0.000470891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192141 RMS 0.000802421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032726 RMS 0.000475286 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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=-4.48874305D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 Iteration 1 RMS(Cart)= 0.00877882 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 15. 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 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 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 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 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 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D6 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D7 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D8 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D9 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D10 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 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 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D15 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 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 0.13179 0.00012 -0.01695 0.02347 0.00653 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 0.028405 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.434658 -0.091458 1.682507 2 6 0 -3.134975 -0.126569 1.477700 3 1 0 -4.894432 0.677505 2.273604 4 1 0 -5.094925 -0.829322 1.264470 5 6 0 -2.423422 -1.155226 0.633217 6 1 0 -2.506766 0.634925 1.908473 7 1 0 -1.628347 -1.620226 1.207804 8 1 0 -3.115744 -1.936145 0.336878 9 6 0 -1.798399 -0.512360 -0.633255 10 6 0 -1.086846 -1.541017 -1.477738 11 1 0 -1.106077 0.268559 -0.336916 12 1 0 -2.593474 -0.047360 -1.207842 13 6 0 0.212837 -1.576128 -1.682544 14 1 0 -1.715054 -2.302511 -1.908511 15 1 0 0.672612 -2.345091 -2.273642 16 1 0 0.873104 -0.838263 -1.264508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316189 0.000000 3 H 1.073356 2.091815 0.000000 4 H 1.074779 2.093020 1.824576 0.000000 5 C 2.505530 1.509170 3.486497 2.764349 0.000000 6 H 2.072548 1.077072 2.415798 3.042585 2.199514 7 H 3.230767 2.138641 4.133136 3.556108 1.085596 8 H 2.636877 2.139255 3.707534 2.450029 1.084879 9 C 3.534086 2.528122 4.410332 3.816924 1.551734 10 C 4.826615 3.863950 5.787238 4.908249 2.528122 11 H 3.909876 2.750524 4.618840 4.436292 2.168805 12 H 3.427246 2.740735 4.235599 3.602922 2.155407 13 C 5.926805 4.826615 6.842088 6.116776 3.534086 14 H 5.018008 4.268175 6.039787 4.864321 2.877226 15 H 6.842088 5.787238 7.797788 6.933993 4.410332 16 H 6.116776 4.908249 6.933993 6.481757 3.816924 6 7 8 9 10 6 H 0.000000 7 H 2.519576 0.000000 8 H 3.074275 1.752332 0.000000 9 C 2.877226 2.155407 2.168805 0.000000 10 C 4.268175 2.740735 2.750524 1.509170 0.000000 11 H 2.671690 2.495282 3.058346 1.084879 2.139255 12 H 3.191308 3.039855 2.495282 1.085596 2.138641 13 C 5.018008 3.427246 3.909876 2.505530 1.316189 14 H 4.881056 3.191308 2.671690 2.199514 1.077072 15 H 6.039787 4.235599 4.618840 3.486497 2.091815 16 H 4.864321 3.602922 4.436292 2.764349 2.093020 11 12 13 14 15 11 H 0.000000 12 H 1.752332 0.000000 13 C 2.636877 3.230767 0.000000 14 H 3.074275 2.519576 2.072548 0.000000 15 H 3.707534 4.133136 1.073356 2.415798 0.000000 16 H 2.450029 3.556108 1.074779 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323747 0.742335 1.682525 2 6 0 -1.024065 0.707224 1.477719 3 1 0 -2.783522 1.511298 2.273623 4 1 0 -2.984014 0.004471 1.264489 5 6 0 -0.312511 -0.321433 0.633236 6 1 0 -0.395856 1.468718 1.908492 7 1 0 0.482564 -0.786433 1.207823 8 1 0 -1.004833 -1.102352 0.336897 9 6 0 0.312511 0.321433 -0.633236 10 6 0 1.024065 -0.707224 -1.477719 11 1 0 1.004833 1.102352 -0.336897 12 1 0 -0.482564 0.786433 -1.207823 13 6 0 2.323747 -0.742335 -1.682525 14 1 0 0.395856 -1.468718 -1.908492 15 1 0 2.783522 -1.511298 -2.273623 16 1 0 2.984014 -0.004471 -1.264489 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1578609866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687580. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles Convg = 0.6841D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072735 0.000149427 -0.000308757 2 6 -0.000140168 0.000468414 -0.000830549 3 1 0.000026451 -0.000154295 0.000270684 4 1 0.000133391 -0.000081617 0.000170677 5 6 0.000007372 -0.000669554 0.000883743 6 1 0.000003980 -0.000261026 0.000179443 7 1 -0.000016974 -0.000063132 -0.000050907 8 1 -0.000068031 0.000148224 0.000065020 9 6 -0.000007372 0.000669554 -0.000883743 10 6 0.000140168 -0.000468414 0.000830549 11 1 0.000068031 -0.000148224 -0.000065020 12 1 0.000016974 0.000063132 0.000050907 13 6 0.000072735 -0.000149427 0.000308757 14 1 -0.000003980 0.000261026 -0.000179443 15 1 -0.000026451 0.000154295 -0.000270684 16 1 -0.000133391 0.000081617 -0.000170677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883743 RMS 0.000327273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552703 RMS 0.000150748 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94959098D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28975 -0.14796 0.10025 Iteration 1 RMS(Cart)= 0.01253537 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 11. 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 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 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 -0.00013 -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 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 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 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -3.11491 -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 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D6 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D7 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D8 0.96521 -0.00012 0.01548 -0.00034 0.01515 0.98036 D9 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D10 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 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 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D15 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D20 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D21 1.13043 0.00012 -0.01513 0.00144 -0.01369 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 -0.01548 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 0.030518 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-1.468008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.438884 -0.091952 1.687887 2 6 0 -3.140906 -0.120565 1.471186 3 1 0 -4.897188 0.674491 2.283431 4 1 0 -5.097936 -0.836482 1.280213 5 6 0 -2.430788 -1.153709 0.630895 6 1 0 -2.512321 0.643276 1.896753 7 1 0 -1.644496 -1.626517 1.211067 8 1 0 -3.128316 -1.927512 0.328648 9 6 0 -1.791032 -0.513877 -0.630933 10 6 0 -1.080915 -1.547021 -1.471224 11 1 0 -1.093505 0.259926 -0.328686 12 1 0 -2.577325 -0.041069 -1.211105 13 6 0 0.217063 -1.575634 -1.687925 14 1 0 -1.709500 -2.310862 -1.896791 15 1 0 0.675367 -2.342077 -2.283469 16 1 0 0.876115 -0.831104 -1.280251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 H 1.073382 2.091981 0.000000 4 H 1.074650 2.092600 1.824770 0.000000 5 C 2.505396 1.509219 3.486591 2.763317 0.000000 6 H 2.072638 1.076884 2.416213 3.042237 2.199590 7 H 3.223484 2.138877 4.126089 3.543329 1.085542 8 H 2.633325 2.137898 3.704120 2.444427 1.084744 9 C 3.544865 2.528983 4.421984 3.833036 1.552702 10 C 4.834580 3.864727 5.796248 4.920541 2.528983 11 H 3.921982 2.752483 4.632821 4.452655 2.169674 12 H 3.445598 2.742011 4.255064 3.632193 2.156944 13 C 5.939298 4.834580 6.854947 6.132324 3.544865 14 H 5.022253 4.264926 6.045490 4.873259 2.872013 15 H 6.854947 5.796248 7.810866 6.949653 4.421984 16 H 6.132324 4.920541 6.949653 6.499637 3.833036 6 7 8 9 10 6 H 0.000000 7 H 2.524925 0.000000 8 H 3.073655 1.752422 0.000000 9 C 2.872013 2.156944 2.169674 0.000000 10 C 4.264926 2.742011 2.752483 1.509219 0.000000 11 H 2.666941 2.496617 3.058991 1.084744 2.137898 12 H 3.182976 3.041502 2.496617 1.085542 2.138877 13 C 5.022253 3.445598 3.921982 2.505396 1.316254 14 H 4.874673 3.182976 2.666941 2.199590 1.076884 15 H 6.045490 4.255064 4.632821 3.486591 2.091981 16 H 4.873259 3.632193 4.452655 2.763317 2.092600 11 12 13 14 15 11 H 0.000000 12 H 1.752422 0.000000 13 C 2.633325 3.223484 0.000000 14 H 3.073655 2.524925 2.072638 0.000000 15 H 3.704120 4.126089 1.073382 2.416213 0.000000 16 H 2.444427 3.543329 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327973 0.741841 1.687906 2 6 0 -1.029995 0.713228 1.471205 3 1 0 -2.786278 1.508284 2.283450 4 1 0 -2.987025 -0.002689 1.280232 5 6 0 -0.319878 -0.319916 0.630914 6 1 0 -0.401411 1.477069 1.896772 7 1 0 0.466414 -0.792724 1.211086 8 1 0 -1.017405 -1.093719 0.328667 9 6 0 0.319878 0.319916 -0.630914 10 6 0 1.029995 -0.713228 -1.471205 11 1 0 1.017405 1.093719 -0.328667 12 1 0 -0.466414 0.792724 -1.211086 13 6 0 2.327973 -0.741841 -1.687906 14 1 0 0.401411 -1.477069 -1.896772 15 1 0 2.786278 -1.508284 -2.283450 16 1 0 2.987025 0.002689 -1.280232 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364397 1.3627374 1.3452944 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0628398633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687580. SCF Done: E(RHF) = -231.692534467 A.U. after 9 cycles Convg = 0.9642D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141015 0.000050205 -0.000057645 2 6 -0.000123724 -0.000140709 -0.000078954 3 1 -0.000002621 -0.000018777 0.000013828 4 1 -0.000005987 0.000005289 0.000011865 5 6 -0.000167384 0.000118075 0.000141177 6 1 0.000044132 0.000001022 0.000009325 7 1 0.000076496 0.000037281 -0.000032611 8 1 0.000006727 -0.000019056 -0.000037226 9 6 0.000167384 -0.000118075 -0.000141177 10 6 0.000123724 0.000140709 0.000078954 11 1 -0.000006727 0.000019056 0.000037226 12 1 -0.000076496 -0.000037281 0.000032611 13 6 -0.000141015 -0.000050205 0.000057645 14 1 -0.000044132 -0.000001022 -0.000009325 15 1 0.000002621 0.000018777 -0.000013828 16 1 0.000005987 -0.000005289 -0.000011865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167384 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151898 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 2.2683D-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=-3.18198171D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11383 0.06681 -0.02055 0.00125 Iteration 1 RMS(Cart)= 0.00325276 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 6.45D-09 for atom 15. 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 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 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 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 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 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D6 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D7 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D8 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D9 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D10 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 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 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D15 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D20 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D21 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D22 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 0.007995 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-8.076711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.437944 -0.091401 1.685968 2 6 0 -3.139662 -0.121678 1.472081 3 1 0 -4.896392 0.674658 2.281891 4 1 0 -5.097257 -0.834433 1.275999 5 6 0 -2.429068 -1.153950 0.631673 6 1 0 -2.510814 0.640683 1.900006 7 1 0 -1.640265 -1.624225 1.210526 8 1 0 -3.125179 -1.929684 0.331024 9 6 0 -1.792753 -0.513636 -0.631711 10 6 0 -1.082159 -1.545908 -1.472119 11 1 0 -1.096641 0.262098 -0.331062 12 1 0 -2.581556 -0.043361 -1.210563 13 6 0 0.216123 -1.576185 -1.686005 14 1 0 -1.711006 -2.308269 -1.900044 15 1 0 0.674571 -2.342244 -2.281929 16 1 0 0.875436 -0.833153 -1.276037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 C 2.505221 1.508912 3.486361 2.763418 0.000000 6 H 2.072580 1.076924 2.416189 3.042209 2.199104 7 H 3.225307 2.138749 4.127353 3.546667 1.085559 8 H 2.634105 2.138014 3.704818 2.445740 1.084769 9 C 3.542168 2.528584 4.419694 3.829101 1.552751 10 C 4.832225 3.863944 5.794125 4.917251 2.528584 11 H 3.918887 2.751825 4.629885 4.448589 2.169656 12 H 3.440695 2.741204 4.251030 3.624574 2.156500 13 C 5.935919 4.832225 6.851884 6.128269 3.542168 14 H 5.020973 4.265380 6.044263 4.870948 2.873614 15 H 6.851884 5.794125 7.808059 6.945959 4.419694 16 H 6.128269 4.917251 6.945959 6.495071 3.829101 6 7 8 9 10 6 H 0.000000 7 H 2.522508 0.000000 8 H 3.073424 1.752655 0.000000 9 C 2.873614 2.156500 2.169656 0.000000 10 C 4.265380 2.741204 2.751825 1.508912 0.000000 11 H 2.668497 2.496043 3.058959 1.084769 2.138014 12 H 3.185681 3.040860 2.496043 1.085559 2.138749 13 C 5.020973 3.440695 3.918887 2.505221 1.316131 14 H 4.876104 3.185681 2.668497 2.199104 1.076924 15 H 6.044263 4.251030 4.629885 3.486361 2.091899 16 H 4.870948 3.624574 4.448589 2.763418 2.092521 11 12 13 14 15 11 H 0.000000 12 H 1.752655 0.000000 13 C 2.634105 3.225307 0.000000 14 H 3.073424 2.522508 2.072580 0.000000 15 H 3.704818 4.127353 1.073380 2.416189 0.000000 16 H 2.445740 3.546667 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327034 0.742392 1.685986 2 6 0 -1.028752 0.712115 1.472100 3 1 0 -2.785481 1.508451 2.281910 4 1 0 -2.986346 -0.000640 1.276018 5 6 0 -0.318157 -0.320157 0.631692 6 1 0 -0.399904 1.474476 1.900025 7 1 0 0.470645 -0.790432 1.210545 8 1 0 -1.014269 -1.095891 0.331043 9 6 0 0.318157 0.320157 -0.631692 10 6 0 1.028752 -0.712115 -1.472100 11 1 0 1.014269 1.095891 -0.331043 12 1 0 -0.470645 0.790432 -1.210545 13 6 0 2.327034 -0.742392 -1.685986 14 1 0 0.399904 -1.474476 -1.900025 15 1 0 2.785481 -1.508451 -2.281910 16 1 0 2.986346 0.000640 -1.276018 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053275 1.3639169 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0977083611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687580. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.3298D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017610 0.000007356 0.000019048 2 6 0.000018287 -0.000006846 -0.000019760 3 1 -0.000001186 0.000001409 -0.000007329 4 1 -0.000005234 -0.000003925 0.000000041 5 6 -0.000032750 -0.000009792 0.000072808 6 1 0.000004814 0.000002172 0.000008840 7 1 0.000000325 -0.000002571 -0.000002697 8 1 0.000014930 -0.000000362 -0.000013126 9 6 0.000032750 0.000009792 -0.000072808 10 6 -0.000018287 0.000006846 0.000019760 11 1 -0.000014930 0.000000362 0.000013126 12 1 -0.000000325 0.000002571 0.000002697 13 6 0.000017610 -0.000007356 -0.000019048 14 1 -0.000004814 -0.000002172 -0.000008840 15 1 0.000001186 -0.000001409 0.000007329 16 1 0.000005234 0.000003925 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072808 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059776 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532818 trying DSYEV. Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52201092D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99732 0.00085 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017124 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 15. 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 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 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 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 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 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D6 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D7 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D8 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D9 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D10 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 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 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D15 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 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 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0769 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(5,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0856 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,5) 124.8058 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.6797 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(2,5,7) 109.9726 -DE/DX = 0.0 ! ! A8 A(2,5,8) 109.9612 -DE/DX = 0.0 ! ! A9 A(2,5,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.3445 -DE/DX = 0.0 ! ! A12 A(8,5,9) 109.4122 -DE/DX = 0.0 ! ! A13 A(5,9,10) 111.3488 -DE/DX = 0.0 ! ! A14 A(5,9,11) 109.4122 -DE/DX = 0.0 ! ! A15 A(5,9,12) 108.3445 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.9612 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.715 -DE/DX = 0.0 ! ! A19 A(9,10,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(9,10,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,10,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(10,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(10,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.1081 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.1899 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 1.0921 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9897 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -125.2258 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -6.7722 -DE/DX = 0.0 ! ! D7 D(1,2,5,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(6,2,5,7) 55.8156 -DE/DX = 0.0 ! ! D9 D(6,2,5,8) 174.2691 -DE/DX = 0.0 ! ! D10 D(6,2,5,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(2,5,9,10) 180.0 -DE/DX = 0.0 ! ! D12 D(2,5,9,11) 58.2398 -DE/DX = 0.0 ! ! D13 D(2,5,9,12) -58.9374 -DE/DX = 0.0 ! ! D14 D(7,5,9,10) 58.9374 -DE/DX = 0.0 ! ! D15 D(7,5,9,11) -62.8228 -DE/DX = 0.0 ! ! D16 D(7,5,9,12) 180.0 -DE/DX = 0.0 ! ! D17 D(8,5,9,10) -58.2398 -DE/DX = 0.0 ! ! D18 D(8,5,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,5,9,12) 62.8228 -DE/DX = 0.0 ! ! D20 D(5,9,10,13) -114.6688 -DE/DX = 0.0 ! ! D21 D(5,9,10,14) 64.2899 -DE/DX = 0.0 ! ! D22 D(11,9,10,13) 6.7722 -DE/DX = 0.0 ! ! D23 D(11,9,10,14) -174.2691 -DE/DX = 0.0 ! ! D24 D(12,9,10,13) 125.2258 -DE/DX = 0.0 ! ! D25 D(12,9,10,14) -55.8156 -DE/DX = 0.0 ! ! D26 D(9,10,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(9,10,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,10,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,10,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.437944 -0.091401 1.685968 2 6 0 -3.139662 -0.121678 1.472081 3 1 0 -4.896392 0.674658 2.281891 4 1 0 -5.097257 -0.834433 1.275999 5 6 0 -2.429068 -1.153950 0.631673 6 1 0 -2.510814 0.640683 1.900006 7 1 0 -1.640265 -1.624225 1.210526 8 1 0 -3.125179 -1.929684 0.331024 9 6 0 -1.792753 -0.513636 -0.631711 10 6 0 -1.082159 -1.545908 -1.472119 11 1 0 -1.096641 0.262098 -0.331062 12 1 0 -2.581556 -0.043361 -1.210563 13 6 0 0.216123 -1.576185 -1.686005 14 1 0 -1.711006 -2.308269 -1.900044 15 1 0 0.674571 -2.342244 -2.281929 16 1 0 0.875436 -0.833153 -1.276037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 C 2.505221 1.508912 3.486361 2.763418 0.000000 6 H 2.072580 1.076924 2.416189 3.042209 2.199104 7 H 3.225307 2.138749 4.127353 3.546667 1.085559 8 H 2.634105 2.138014 3.704818 2.445740 1.084769 9 C 3.542168 2.528584 4.419694 3.829101 1.552751 10 C 4.832225 3.863944 5.794125 4.917251 2.528584 11 H 3.918887 2.751825 4.629885 4.448589 2.169656 12 H 3.440695 2.741204 4.251030 3.624574 2.156500 13 C 5.935919 4.832225 6.851884 6.128269 3.542168 14 H 5.020973 4.265380 6.044263 4.870948 2.873614 15 H 6.851884 5.794125 7.808059 6.945959 4.419694 16 H 6.128269 4.917251 6.945959 6.495071 3.829101 6 7 8 9 10 6 H 0.000000 7 H 2.522508 0.000000 8 H 3.073424 1.752655 0.000000 9 C 2.873614 2.156500 2.169656 0.000000 10 C 4.265380 2.741204 2.751825 1.508912 0.000000 11 H 2.668497 2.496043 3.058959 1.084769 2.138014 12 H 3.185681 3.040860 2.496043 1.085559 2.138749 13 C 5.020973 3.440695 3.918887 2.505221 1.316131 14 H 4.876104 3.185681 2.668497 2.199104 1.076924 15 H 6.044263 4.251030 4.629885 3.486361 2.091899 16 H 4.870948 3.624574 4.448589 2.763418 2.092521 11 12 13 14 15 11 H 0.000000 12 H 1.752655 0.000000 13 C 2.634105 3.225307 0.000000 14 H 3.073424 2.522508 2.072580 0.000000 15 H 3.704818 4.127353 1.073380 2.416189 0.000000 16 H 2.445740 3.546667 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327034 0.742392 1.685986 2 6 0 -1.028752 0.712115 1.472100 3 1 0 -2.785481 1.508451 2.281910 4 1 0 -2.986346 -0.000640 1.276018 5 6 0 -0.318157 -0.320157 0.631692 6 1 0 -0.399904 1.474476 1.900025 7 1 0 0.470645 -0.790432 1.210545 8 1 0 -1.014269 -1.095891 0.331043 9 6 0 0.318157 0.320157 -0.631692 10 6 0 1.028752 -0.712115 -1.472100 11 1 0 1.014269 1.095891 -0.331043 12 1 0 -0.470645 0.790432 -1.210545 13 6 0 2.327034 -0.742392 -1.685986 14 1 0 0.399904 -1.474476 -1.900025 15 1 0 2.785481 -1.508451 -2.281910 16 1 0 2.986346 0.000640 -1.276018 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053275 1.3639169 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.544571 0.396010 0.399805 -0.080102 -0.040980 2 C 0.544571 5.268853 -0.051141 -0.054808 0.273842 0.398238 3 H 0.396010 -0.051141 0.466151 -0.021668 0.002628 -0.002115 4 H 0.399805 -0.054808 -0.021668 0.469531 -0.001951 0.002310 5 C -0.080102 0.273842 0.002628 -0.001951 5.462989 -0.040147 6 H -0.040980 0.398238 -0.002115 0.002310 -0.040147 0.459301 7 H 0.000950 -0.045509 -0.000059 0.000058 0.382656 -0.000553 8 H 0.001785 -0.049643 0.000055 0.002263 0.391661 0.002211 9 C 0.000763 -0.082180 -0.000070 0.000056 0.234554 -0.000137 10 C -0.000055 0.004460 0.000001 -0.000001 -0.082180 -0.000032 11 H 0.000182 -0.000107 0.000000 0.000003 -0.043498 0.001403 12 H 0.000918 0.000959 -0.000010 0.000062 -0.049134 0.000209 13 C 0.000000 -0.000055 0.000000 0.000000 0.000763 0.000002 14 H 0.000002 -0.000032 0.000000 0.000000 -0.000137 0.000000 15 H 0.000000 0.000001 0.000000 0.000000 -0.000070 0.000000 16 H 0.000000 -0.000001 0.000000 0.000000 0.000056 0.000000 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 -0.000055 0.000182 0.000918 2 C -0.045509 -0.049643 -0.082180 0.004460 -0.000107 0.000959 3 H -0.000059 0.000055 -0.000070 0.000001 0.000000 -0.000010 4 H 0.000058 0.002263 0.000056 -0.000001 0.000003 0.000062 5 C 0.382656 0.391661 0.234554 -0.082180 -0.043498 -0.049134 6 H -0.000553 0.002211 -0.000137 -0.000032 0.001403 0.000209 7 H 0.500985 -0.022574 -0.049134 0.000959 -0.001045 0.003368 8 H -0.022574 0.499274 -0.043498 -0.000107 0.002813 -0.001045 9 C -0.049134 -0.043498 5.462989 0.273842 0.391661 0.382656 10 C 0.000959 -0.000107 0.273842 5.268853 -0.049643 -0.045509 11 H -0.001045 0.002813 0.391661 -0.049643 0.499274 -0.022574 12 H 0.003368 -0.001045 0.382656 -0.045509 -0.022574 0.500985 13 C 0.000918 0.000182 -0.080102 0.544571 0.001785 0.000950 14 H 0.000209 0.001403 -0.040147 0.398238 0.002211 -0.000553 15 H -0.000010 0.000000 0.002628 -0.051141 0.000055 -0.000059 16 H 0.000062 0.000003 -0.001951 -0.054808 0.002263 0.000058 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000763 -0.000137 -0.000070 0.000056 6 H 0.000002 0.000000 0.000000 0.000000 7 H 0.000918 0.000209 -0.000010 0.000062 8 H 0.000182 0.001403 0.000000 0.000003 9 C -0.080102 -0.040147 0.002628 -0.001951 10 C 0.544571 0.398238 -0.051141 -0.054808 11 H 0.001785 0.002211 0.000055 0.002263 12 H 0.000950 -0.000553 -0.000059 0.000058 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.419405 2 C -0.207448 3 H 0.210218 4 H 0.204339 5 C -0.451931 6 H 0.220290 7 H 0.228721 8 H 0.215216 9 C -0.451931 10 C -0.207448 11 H 0.215216 12 H 0.228721 13 C -0.419405 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 5 C -0.007994 9 C -0.007994 10 C 0.012842 13 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= -37.3666 YY= -38.6175 ZZ= -41.2028 XY= 0.8946 XZ= 0.4716 YZ= 2.5636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6957 YY= 0.4448 ZZ= -2.1405 XY= 0.8946 XZ= 0.4716 YZ= 2.5636 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= -575.0913 YYYY= -167.0231 ZZZZ= -523.0426 XXXY= 92.0935 XXXZ= 204.4817 YYYX= 93.9406 YYYZ= -78.8076 ZZZX= 240.6094 ZZZY= -71.5768 XXYY= -127.0064 XXZZ= -178.9237 YYZZ= -95.5553 XXYZ= -16.1712 YYXZ= 68.1857 ZZXY= 15.8799 N-N= 2.130977083611D+02 E-N=-9.643706285958D+02 KE= 2.312831655132D+02 Symmetry AG KE= 1.171603307325D+02 Symmetry AU KE= 1.141228347807D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\23-Oct-2012\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-4.43794431 94,-0.0914007282,1.6859675472\C,-3.1396620206,-0.1216781845,1.47208122 44\H,-4.8963917385,0.6746583112,2.2818912293\H,-5.0972568663,-0.834432 839,1.2759989424\C,-2.4290677766,-1.1539495029,0.6316731222\H,-2.51081 43388,0.6406834008,1.9000060441\H,-1.64026519,-1.6242245593,1.21052567 8\H,-3.125179349,-1.9296836063,0.3310238816\C,-1.7927530517,-0.5136364 81,-0.6317109257\C,-1.0821588076,-1.5459077994,-1.4721190279\H,-1.0966 414793,0.2620976224,-0.3310616851\H,-2.5815556383,-0.0433614246,-1.210 5634815\C,0.2161234912,-1.5761852557,-1.6860053507\H,-1.7110064895,-2. 3082693848,-1.9000438476\H,0.6745709103,-2.3422442951,-2.2819290327\H, 0.875436038,-0.833153145,-1.2760367459\\Version=EM64L-G09RevC.01\State =1-AG\HF=-231.6925353\RMSD=3.298e-09\RMSF=1.891e-05\Dipole=0.,0.,0.\Qu adrupole=1.2607214,0.3306701,-1.5913915,0.6651472,0.3506499,1.9059733\ PG=CI [X(C6H10)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 16.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 14:23:40 2012.