Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66911/Gau-17710.inp -scrdir=/home/scan-user-1/run/66911/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17711. 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 26-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3008486.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; -------------- Reac_guess_opt -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.4195 0.82909 0.39635 C -1.98684 1.78574 1.52295 C -1.84168 3.21119 0.95848 C -0.94562 4.06844 1.50507 C -2.9227 -0.77947 2.25498 C -2.56466 -0.59636 0.96083 H -3.35784 1.15127 -0.00441 H -2.44831 3.52475 0.13472 H -0.84476 5.05885 1.11287 H -3.02356 -1.76988 2.64718 H -2.38282 -1.44219 0.33122 H -3.10454 0.06636 2.88459 H -0.33899 3.75488 2.32883 H -2.72542 1.78221 2.29715 H -1.68092 0.83263 -0.37784 H -1.04849 1.46356 1.92371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,8) 1.07 estimate D2E/DX2 ! ! R10 R(4,9) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,10) 1.07 estimate D2E/DX2 ! ! R14 R(5,12) 1.07 estimate D2E/DX2 ! ! R15 R(6,11) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A12 A(14,2,16) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(9,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A21 A(10,5,12) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,11) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,14) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,14) 180.0 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) -150.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -90.0 estimate D2E/DX2 ! ! D13 D(7,1,6,11) 90.0 estimate D2E/DX2 ! ! D14 D(15,1,6,5) 150.0 estimate D2E/DX2 ! ! D15 D(15,1,6,11) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -150.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 30.0 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 90.0 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -90.0 estimate D2E/DX2 ! ! D20 D(16,2,3,4) -30.0 estimate D2E/DX2 ! ! D21 D(16,2,3,8) 150.0 estimate D2E/DX2 ! ! D22 D(2,3,4,9) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 0.0002 estimate D2E/DX2 ! ! D24 D(8,3,4,9) -0.0001 estimate D2E/DX2 ! ! D25 D(8,3,4,13) -179.9998 estimate D2E/DX2 ! ! D26 D(10,5,6,1) 179.9999 estimate D2E/DX2 ! ! D27 D(10,5,6,11) -0.0001 estimate D2E/DX2 ! ! D28 D(12,5,6,1) 0.0002 estimate D2E/DX2 ! ! D29 D(12,5,6,11) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419498 0.829089 0.396354 2 6 0 -1.986837 1.785743 1.522950 3 6 0 -1.841680 3.211191 0.958479 4 6 0 -0.945621 4.068444 1.505070 5 6 0 -2.922701 -0.779471 2.254982 6 6 0 -2.564655 -0.596358 0.960826 7 1 0 -3.357841 1.151272 -0.004410 8 1 0 -2.448308 3.524754 0.134719 9 1 0 -0.844764 5.058852 1.112871 10 1 0 -3.023558 -1.769879 2.647179 11 1 0 -2.382816 -1.442190 0.331220 12 1 0 -3.104543 0.066361 2.884586 13 1 0 -0.338990 3.754880 2.328828 14 1 0 -2.725420 1.782205 2.297148 15 1 0 -1.680915 0.832628 -0.377844 16 1 0 -1.048494 1.463561 1.923714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.727598 2.509019 1.355200 0.000000 5 C 2.509019 2.827019 4.333003 5.288998 0.000000 6 C 1.540000 2.514809 3.875582 4.967682 1.355200 7 H 1.070000 2.148263 2.732978 4.075197 3.003658 8 H 2.708485 2.272510 1.070000 2.105120 4.821506 9 H 4.569910 3.490808 2.105120 1.070000 6.301449 10 H 3.490808 3.870547 5.390697 6.301449 1.070000 11 H 2.272510 3.463607 4.726546 5.814684 2.105120 12 H 2.691159 2.461625 3.898034 4.751913 1.070000 13 H 4.077158 2.691159 2.105120 1.070000 5.219325 14 H 2.148263 1.070000 2.148263 3.003658 2.569607 15 H 1.070000 2.148263 2.732978 3.815302 3.327561 16 H 2.148263 1.070000 2.148263 2.640315 2.941697 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 4.204707 2.545589 0.000000 9 H 5.912914 4.778395 2.425200 0.000000 10 H 2.105120 3.959266 5.888677 7.330268 0.000000 11 H 1.070000 2.790944 4.971262 6.726079 2.425200 12 H 2.105120 3.096367 4.466867 5.759388 1.853294 13 H 5.075263 4.619116 3.052261 1.853294 6.150709 14 H 2.732978 2.468846 2.790944 3.959267 3.581719 15 H 2.148263 1.747303 2.845902 4.558767 4.210284 16 H 2.732978 3.024610 3.067328 3.691218 3.857385 11 12 13 14 15 11 H 0.000000 12 H 3.052261 0.000000 13 H 5.931037 4.643525 0.000000 14 H 3.791962 1.852819 3.096369 0.000000 15 H 2.483995 3.641062 4.203141 3.024610 0.000000 16 H 3.572092 2.665104 2.432624 1.747303 2.468846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618258 0.921325 0.010007 2 6 0 0.368758 -0.260692 0.025317 3 6 0 1.792790 0.263026 0.288857 4 6 0 2.861878 -0.393654 -0.223382 5 6 0 -2.394066 -0.845035 0.157150 6 6 0 -2.042289 0.397607 -0.253533 7 1 0 -0.591285 1.420786 0.955899 8 1 0 1.938115 1.145391 0.876405 9 1 0 3.851302 -0.029771 -0.040275 10 1 0 -3.383491 -1.208916 -0.025958 11 1 0 -2.753968 1.014855 -0.760897 12 1 0 -1.682388 -1.462282 0.664516 13 1 0 2.716553 -1.276018 -0.810932 14 1 0 0.092090 -0.946385 0.798738 15 1 0 -0.341590 1.607019 -0.763414 16 1 0 0.341786 -0.760152 -0.920575 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9734600 1.5850095 1.4496750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1870959645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.676370027 A.U. after 12 cycles Convg = 0.4885D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17835 -11.17674 -11.16667 -11.16492 -11.15935 Alpha occ. eigenvalues -- -11.15903 -1.09750 -1.04005 -0.96499 -0.87029 Alpha occ. eigenvalues -- -0.76443 -0.74750 -0.66032 -0.62459 -0.61722 Alpha occ. eigenvalues -- -0.58828 -0.55706 -0.50884 -0.50667 -0.48819 Alpha occ. eigenvalues -- -0.46275 -0.35731 -0.34811 Alpha virt. eigenvalues -- 0.17239 0.18823 0.28897 0.29316 0.30447 Alpha virt. eigenvalues -- 0.30666 0.32399 0.36349 0.36613 0.38506 Alpha virt. eigenvalues -- 0.39322 0.42754 0.44251 0.48811 0.52535 Alpha virt. eigenvalues -- 0.57025 0.59447 0.88521 0.91175 0.94075 Alpha virt. eigenvalues -- 0.96429 0.98326 0.99131 1.02199 1.05295 Alpha virt. eigenvalues -- 1.07058 1.10075 1.10129 1.10844 1.14414 Alpha virt. eigenvalues -- 1.17038 1.20100 1.30387 1.33586 1.34664 Alpha virt. eigenvalues -- 1.38493 1.39554 1.40207 1.41954 1.45299 Alpha virt. eigenvalues -- 1.45749 1.55040 1.56113 1.62207 1.68388 Alpha virt. eigenvalues -- 1.75209 1.78797 2.02527 2.05519 2.17086 Alpha virt. eigenvalues -- 2.59719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448676 0.245789 -0.080433 0.002982 -0.084871 0.275600 2 C 0.245789 5.457134 0.272857 -0.085469 -0.015897 -0.076482 3 C -0.080433 0.272857 5.282184 0.540960 0.000225 0.004818 4 C 0.002982 -0.085469 0.540960 5.213583 -0.000001 -0.000079 5 C -0.084871 -0.015897 0.000225 -0.000001 5.244900 0.532715 6 C 0.275600 -0.076482 0.004818 -0.000079 0.532715 5.279225 7 H 0.385192 -0.046408 0.000065 0.000054 -0.000627 -0.043581 8 H -0.002174 -0.032551 0.397980 -0.038723 -0.000003 0.000015 9 H -0.000072 0.002657 -0.051101 0.393831 0.000000 0.000000 10 H 0.002501 0.000215 -0.000001 0.000000 0.394556 -0.048973 11 H -0.030937 0.002025 -0.000028 0.000000 -0.039914 0.402481 12 H -0.002230 -0.001222 0.000121 -0.000005 0.399307 -0.053773 13 H 0.000026 -0.001481 -0.054246 0.400378 0.000000 -0.000001 14 H -0.046155 0.384190 -0.048421 -0.000918 -0.003166 -0.002173 15 H 0.385909 -0.042307 -0.001053 0.000155 0.002730 -0.044020 16 H -0.043675 0.391281 -0.042722 -0.000290 0.001991 0.000466 7 8 9 10 11 12 1 C 0.385192 -0.002174 -0.000072 0.002501 -0.030937 -0.002230 2 C -0.046408 -0.032551 0.002657 0.000215 0.002025 -0.001222 3 C 0.000065 0.397980 -0.051101 -0.000001 -0.000028 0.000121 4 C 0.000054 -0.038723 0.393831 0.000000 0.000000 -0.000005 5 C -0.000627 -0.000003 0.000000 0.394556 -0.039914 0.399307 6 C -0.043581 0.000015 0.000000 -0.048973 0.402481 -0.053773 7 H 0.495507 0.001733 0.000001 -0.000065 0.000649 0.000176 8 H 0.001733 0.447491 -0.001325 0.000000 -0.000001 -0.000002 9 H 0.000001 -0.001325 0.465545 0.000000 0.000000 0.000000 10 H -0.000065 0.000000 0.000000 0.459104 -0.001488 -0.018584 11 H 0.000649 -0.000001 0.000000 -0.001488 0.442208 0.001856 12 H 0.000176 -0.000002 0.000000 -0.018584 0.001856 0.460743 13 H 0.000001 0.001986 -0.019003 0.000000 0.000000 0.000000 14 H -0.001967 0.001068 -0.000061 0.000042 -0.000009 0.002530 15 H -0.024720 0.000435 -0.000003 -0.000039 -0.001618 0.000051 16 H 0.003068 0.001674 0.000064 -0.000044 0.000001 -0.000202 13 14 15 16 1 C 0.000026 -0.046155 0.385909 -0.043675 2 C -0.001481 0.384190 -0.042307 0.391281 3 C -0.054246 -0.048421 -0.001053 -0.042722 4 C 0.400378 -0.000918 0.000155 -0.000290 5 C 0.000000 -0.003166 0.002730 0.001991 6 C -0.000001 -0.002173 -0.044020 0.000466 7 H 0.000001 -0.001967 -0.024720 0.003068 8 H 0.001986 0.001068 0.000435 0.001674 9 H -0.019003 -0.000061 -0.000003 0.000064 10 H 0.000000 0.000042 -0.000039 -0.000044 11 H 0.000000 -0.000009 -0.001618 0.000001 12 H 0.000000 0.002530 0.000051 -0.000202 13 H 0.463029 0.000269 0.000007 0.001585 14 H 0.000269 0.499943 0.003261 -0.023026 15 H 0.000007 0.003261 0.496924 -0.001717 16 H 0.001585 -0.023026 -0.001717 0.474860 Mulliken atomic charges: 1 1 C -0.456130 2 C -0.454331 3 C -0.221206 4 C -0.426459 5 C -0.431945 6 C -0.226238 7 H 0.230923 8 H 0.222398 9 H 0.209468 10 H 0.212777 11 H 0.224772 12 H 0.211234 13 H 0.207450 14 H 0.234594 15 H 0.226006 16 H 0.236685 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000799 2 C 0.016949 3 C 0.001192 4 C -0.009541 5 C -0.007934 6 C -0.001466 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 843.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1257 Y= 0.2582 Z= 0.0006 Tot= 0.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8492 YY= -37.6939 ZZ= -40.5788 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1914 YY= 1.3467 ZZ= -1.5381 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1779 YYY= 0.1772 ZZZ= 0.0842 XYY= -1.3481 XXY= 0.4412 XXZ= -4.6547 XZZ= 0.1968 YZZ= 0.9995 YYZ= 0.2998 XYZ= 6.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2395 YYYY= -160.2073 ZZZZ= -72.0122 XXXY= 10.3842 XXXZ= 15.8389 YYYX= 0.1434 YYYZ= 0.1179 ZZZX= 0.6724 ZZZY= 1.4253 XXYY= -178.5090 XXZZ= -183.4738 YYZZ= -35.4621 XXYZ= 4.5531 YYXZ= -0.9546 ZZXY= -2.1200 N-N= 2.151870959645D+02 E-N=-9.684523371472D+02 KE= 2.311437171458D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005999227 -0.023781358 0.020208686 2 6 -0.006003431 0.023660666 -0.031246935 3 6 0.041179771 0.018875280 0.038443099 4 6 -0.037341761 -0.028418893 -0.027550052 5 6 0.013299490 -0.002624246 -0.050247013 6 6 -0.015682215 0.009814855 0.046731537 7 1 -0.008648322 0.003098229 -0.007027590 8 1 -0.003948388 -0.002043322 -0.001662567 9 1 0.003717813 0.003163660 0.003132559 10 1 -0.001802201 -0.000000552 0.004708957 11 1 0.000219135 -0.000395933 -0.003749350 12 1 -0.001901491 -0.008397613 0.005299426 13 1 0.003710075 0.003478744 0.001373109 14 1 -0.004252287 0.004281583 0.004979372 15 1 0.005292920 0.001529102 -0.008502976 16 1 0.006161665 -0.002240202 0.005109738 ------------------------------------------------------------------- Cartesian Forces: Max 0.050247013 RMS 0.017618841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042848600 RMS 0.011172869 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532833 trying DSYEV. 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=-2.78745211D-02 EMin= 2.36824037D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.20476671 RMS(Int)= 0.01175344 Iteration 2 RMS(Cart)= 0.01690150 RMS(Int)= 0.00062645 Iteration 3 RMS(Cart)= 0.00016982 RMS(Int)= 0.00061924 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00837 0.00000 0.02618 0.02618 2.93636 R2 2.91018 0.00304 0.00000 0.00952 0.00952 2.91970 R3 2.02201 0.01115 0.00000 0.02728 0.02728 2.04929 R4 2.02201 0.00981 0.00000 0.02401 0.02401 2.04601 R5 2.91018 -0.00892 0.00000 -0.02791 -0.02791 2.88227 R6 2.02201 0.00652 0.00000 0.01596 0.01596 2.03797 R7 2.02201 0.00799 0.00000 0.01956 0.01956 2.04156 R8 2.56096 -0.04285 0.00000 -0.07398 -0.07398 2.48698 R9 2.02201 0.00292 0.00000 0.00714 0.00714 2.02915 R10 2.02201 0.00213 0.00000 0.00521 0.00521 2.02722 R11 2.02201 0.00214 0.00000 0.00524 0.00524 2.02725 R12 2.56096 -0.03947 0.00000 -0.06815 -0.06815 2.49281 R13 2.02201 0.00190 0.00000 0.00464 0.00464 2.02665 R14 2.02201 -0.00320 0.00000 -0.00782 -0.00782 2.01418 R15 2.02201 0.00256 0.00000 0.00626 0.00626 2.02826 A1 1.91063 0.03499 0.00000 0.15134 0.15038 2.06102 A2 1.91063 -0.00747 0.00000 -0.01290 -0.01549 1.89515 A3 1.91063 -0.01035 0.00000 -0.04476 -0.04424 1.86639 A4 1.91063 -0.00947 0.00000 -0.01968 -0.02269 1.88794 A5 1.91063 -0.01069 0.00000 -0.04292 -0.04225 1.86838 A6 1.91063 0.00299 0.00000 -0.03108 -0.03308 1.87755 A7 1.91063 0.00856 0.00000 0.03673 0.03669 1.94732 A8 1.91063 0.00096 0.00000 0.01665 0.01686 1.92750 A9 1.91063 -0.00237 0.00000 -0.00582 -0.00570 1.90494 A10 1.91063 -0.00513 0.00000 -0.02767 -0.02817 1.88246 A11 1.91063 -0.00254 0.00000 -0.01202 -0.01221 1.89843 A12 1.91063 0.00053 0.00000 -0.00788 -0.00818 1.90246 A13 2.09440 0.01521 0.00000 0.06007 0.06007 2.15446 A14 2.09440 -0.01124 0.00000 -0.04898 -0.04898 2.04541 A15 2.09440 -0.00397 0.00000 -0.01109 -0.01109 2.08331 A16 2.09440 0.00403 0.00000 0.02101 0.02101 2.11540 A17 2.09440 0.00281 0.00000 0.01467 0.01467 2.10906 A18 2.09440 -0.00684 0.00000 -0.03568 -0.03568 2.05872 A19 2.09440 -0.00019 0.00000 -0.00100 -0.00103 2.09336 A20 2.09440 0.00978 0.00000 0.05098 0.05095 2.14535 A21 2.09440 -0.00959 0.00000 -0.04998 -0.05001 2.04438 A22 2.09440 0.03661 0.00000 0.14461 0.14451 2.23890 A23 2.09440 -0.02100 0.00000 -0.08634 -0.08645 2.00795 A24 2.09440 -0.01561 0.00000 -0.05827 -0.05838 2.03601 D1 3.14159 -0.00154 0.00000 -0.04112 -0.04196 3.09964 D2 -1.04720 -0.00200 0.00000 -0.04231 -0.04284 -1.09004 D3 1.04720 -0.00222 0.00000 -0.04533 -0.04608 1.00112 D4 -1.04720 0.00372 0.00000 0.01956 0.01964 -1.02756 D5 1.04720 0.00325 0.00000 0.01837 0.01876 1.06596 D6 3.14159 0.00304 0.00000 0.01535 0.01552 -3.12607 D7 1.04720 -0.00353 0.00000 -0.05382 -0.05346 0.99373 D8 3.14159 -0.00399 0.00000 -0.05502 -0.05435 3.08724 D9 -1.04720 -0.00421 0.00000 -0.05803 -0.05758 -1.10478 D10 0.52360 0.00251 0.00000 0.04826 0.04867 0.57227 D11 -2.61799 0.00135 0.00000 0.01986 0.02043 -2.59756 D12 -1.57080 -0.00397 0.00000 -0.01656 -0.01653 -1.58732 D13 1.57080 -0.00513 0.00000 -0.04496 -0.04477 1.52603 D14 2.61799 0.00472 0.00000 0.05984 0.05915 2.67715 D15 -0.52360 0.00356 0.00000 0.03144 0.03091 -0.49268 D16 -2.61799 0.00155 0.00000 0.02980 0.02967 -2.58833 D17 0.52360 0.00169 0.00000 0.03315 0.03299 0.55659 D18 1.57080 -0.00172 0.00000 0.00385 0.00422 1.57501 D19 -1.57080 -0.00158 0.00000 0.00721 0.00755 -1.56325 D20 -0.52360 0.00233 0.00000 0.03780 0.03761 -0.48599 D21 2.61799 0.00247 0.00000 0.04116 0.04093 2.65893 D22 3.14159 0.00044 0.00000 0.00833 0.00835 -3.13324 D23 0.00000 0.00059 0.00000 0.01094 0.01096 0.01096 D24 0.00000 0.00030 0.00000 0.00497 0.00495 0.00495 D25 -3.14159 0.00045 0.00000 0.00758 0.00756 -3.13403 D26 3.14159 -0.00100 0.00000 -0.02166 -0.02177 3.11982 D27 0.00000 0.00016 0.00000 0.00674 0.00685 0.00685 D28 0.00000 -0.00016 0.00000 -0.00668 -0.00679 -0.00679 D29 -3.14159 0.00100 0.00000 0.02172 0.02183 -3.11976 Item Value Threshold Converged? Maximum Force 0.042849 0.000450 NO RMS Force 0.011173 0.000300 NO Maximum Displacement 0.830680 0.001800 NO RMS Displacement 0.207533 0.001200 NO Predicted change in Energy=-1.563315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410671 0.846587 0.549391 2 6 0 -1.973713 1.912222 1.592444 3 6 0 -1.778470 3.280745 0.947963 4 6 0 -0.896825 4.162003 1.369956 5 6 0 -3.011145 -1.033908 2.209408 6 6 0 -2.596427 -0.609592 1.031238 7 1 0 -3.337882 1.171884 0.090627 8 1 0 -2.403857 3.521796 0.109040 9 1 0 -0.794929 5.117969 0.893975 10 1 0 -3.110321 -2.085502 2.395083 11 1 0 -2.379938 -1.362203 0.297273 12 1 0 -3.272467 -0.373216 3.003924 13 1 0 -0.255299 3.943302 2.201494 14 1 0 -2.721135 2.013298 2.363283 15 1 0 -1.651728 0.831145 -0.222630 16 1 0 -1.041830 1.604554 2.044204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553856 0.000000 3 C 2.546304 1.525232 0.000000 4 C 3.735912 2.504137 1.316051 0.000000 5 C 2.579241 3.183801 4.661219 5.672082 0.000000 6 C 1.545037 2.657493 3.976269 5.076563 1.319136 7 H 1.084437 2.159748 2.759364 4.066479 3.075957 8 H 2.711218 2.230749 1.073781 2.066620 5.053196 9 H 4.579745 3.486288 2.084624 1.072759 6.669900 10 H 3.534577 4.232954 5.715295 6.706845 1.072456 11 H 2.223345 3.544622 4.726747 5.819547 2.040211 12 H 2.873211 2.983666 4.450892 5.374173 1.065860 13 H 4.118825 2.729318 2.080955 1.072773 5.689233 14 H 2.178946 1.078448 2.120890 2.988602 3.064840 15 H 1.082704 2.137029 2.717884 3.768398 3.352797 16 H 2.163956 1.080349 2.134011 2.648807 3.296510 6 7 8 9 10 6 C 0.000000 7 H 2.146663 0.000000 8 H 4.237441 2.528800 0.000000 9 H 6.005763 4.762727 2.398445 0.000000 10 H 2.074240 3.996607 6.096464 7.713907 0.000000 11 H 1.073310 2.716976 4.887684 6.697831 2.336114 12 H 2.098665 3.298320 4.930107 6.383039 1.824528 13 H 5.251592 4.651756 3.028586 1.838654 6.673463 14 H 2.944393 2.500664 2.730906 3.938035 4.117358 15 H 2.130813 1.748527 2.813415 4.511958 4.181716 16 H 2.888826 3.045575 3.045619 3.705141 4.244795 11 12 13 14 15 11 H 0.000000 12 H 3.016730 0.000000 13 H 6.023997 5.327243 0.000000 14 H 3.972256 2.531765 3.135513 0.000000 15 H 2.368832 3.806301 4.184724 3.037773 0.000000 16 H 3.693772 3.131833 2.472471 1.757541 2.471573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590554 0.794432 0.023538 2 6 0 0.476129 -0.334822 0.061481 3 6 0 1.878807 0.225558 0.273143 4 6 0 2.963912 -0.328708 -0.224176 5 6 0 -2.685320 -0.707583 0.115157 6 6 0 -2.060314 0.398179 -0.240903 7 1 0 -0.550489 1.339305 0.960294 8 1 0 1.966755 1.117885 0.863925 9 1 0 3.934490 0.092177 -0.046283 10 1 0 -3.722924 -0.836486 -0.123429 11 1 0 -2.643049 1.134653 -0.760539 12 1 0 -2.208438 -1.495308 0.651935 13 1 0 2.902845 -1.216442 -0.823375 14 1 0 0.269245 -1.021344 0.867048 15 1 0 -0.299122 1.477228 -0.764565 16 1 0 0.454736 -0.874005 -0.874455 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7960956 1.4249660 1.3358238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3076945524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.685300788 A.U. after 13 cycles Convg = 0.1933D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229677 -0.008605749 0.003825902 2 6 -0.001673810 -0.001582049 -0.006725192 3 6 0.002697577 -0.004652567 0.001973273 4 6 -0.002206332 -0.002110419 -0.002711039 5 6 0.002510286 0.003729482 -0.008016834 6 6 0.000430929 0.010079254 0.004353653 7 1 -0.001050447 0.000036569 -0.002235907 8 1 -0.003007549 -0.000865089 -0.000554514 9 1 0.001437027 0.000940418 0.001870593 10 1 -0.000846470 -0.000235663 0.002411943 11 1 0.001721271 0.001705758 -0.004742162 12 1 -0.000480075 0.003197898 0.005187448 13 1 0.002398619 0.002503393 0.000488782 14 1 -0.003472799 -0.003020084 0.004322373 15 1 -0.000738618 0.000391460 -0.003058320 16 1 0.000050715 -0.001512612 0.003610002 ------------------------------------------------------------------- Cartesian Forces: Max 0.010079254 RMS 0.003450149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018066521 RMS 0.004207050 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= -8.93D-03 DEPred=-1.56D-02 R= 5.71D-01 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0455D+00 Trust test= 5.71D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01238 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02685 0.03483 Eigenvalues --- 0.04117 0.05271 0.05361 0.09115 0.10033 Eigenvalues --- 0.12638 0.13315 0.15111 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21171 0.22007 Eigenvalues --- 0.22028 0.25830 0.28333 0.28519 0.34737 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38662 Eigenvalues --- 0.52799 0.54526 RFO step: Lambda=-3.50642663D-03 EMin= 2.35980333D-03 Quartic linear search produced a step of -0.22375. Iteration 1 RMS(Cart)= 0.09315109 RMS(Int)= 0.00289773 Iteration 2 RMS(Cart)= 0.00450972 RMS(Int)= 0.00013610 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00013582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93636 -0.00660 -0.00586 -0.00898 -0.01484 2.92152 R2 2.91970 -0.01807 -0.00213 -0.04542 -0.04755 2.87215 R3 2.04929 0.00186 -0.00610 0.01326 0.00715 2.05644 R4 2.04601 0.00166 -0.00537 0.01172 0.00634 2.05236 R5 2.88227 -0.00404 0.00624 -0.02020 -0.01396 2.86831 R6 2.03797 0.00521 -0.00357 0.01629 0.01272 2.05069 R7 2.04156 0.00198 -0.00438 0.01085 0.00648 2.04804 R8 2.48698 0.00187 0.01655 -0.02367 -0.00711 2.47986 R9 2.02915 0.00199 -0.00160 0.00658 0.00498 2.03413 R10 2.02722 0.00014 -0.00117 0.00210 0.00093 2.02815 R11 2.02725 0.00130 -0.00117 0.00450 0.00333 2.03058 R12 2.49281 -0.00290 0.01525 -0.02842 -0.01317 2.47964 R13 2.02665 0.00073 -0.00104 0.00310 0.00207 2.02871 R14 2.01418 0.00597 0.00175 0.00963 0.01138 2.02556 R15 2.02826 0.00239 -0.00140 0.00711 0.00571 2.03397 A1 2.06102 -0.01719 -0.03365 -0.01612 -0.04970 2.01131 A2 1.89515 0.00493 0.00346 -0.00096 0.00230 1.89745 A3 1.86639 0.00620 0.00990 0.02041 0.03053 1.89692 A4 1.88794 0.00485 0.00508 -0.00884 -0.00372 1.88422 A5 1.86838 0.00524 0.00945 0.01241 0.02226 1.89064 A6 1.87755 -0.00333 0.00740 -0.00597 0.00172 1.87927 A7 1.94732 -0.00323 -0.00821 0.00328 -0.00489 1.94243 A8 1.92750 -0.00088 -0.00377 -0.00778 -0.01160 1.91589 A9 1.90494 0.00076 0.00127 -0.00198 -0.00076 1.90417 A10 1.88246 0.00304 0.00630 0.01094 0.01733 1.89980 A11 1.89843 0.00197 0.00273 0.01173 0.01448 1.91291 A12 1.90246 -0.00161 0.00183 -0.01634 -0.01463 1.88783 A13 2.15446 0.00345 -0.01344 0.03130 0.01783 2.17229 A14 2.04541 -0.00382 0.01096 -0.03130 -0.02037 2.02504 A15 2.08331 0.00037 0.00248 -0.00003 0.00242 2.08572 A16 2.11540 0.00116 -0.00470 0.01183 0.00713 2.12253 A17 2.10906 0.00269 -0.00328 0.01718 0.01390 2.12296 A18 2.05872 -0.00385 0.00798 -0.02900 -0.02103 2.03769 A19 2.09336 0.00292 0.00023 0.01366 0.01378 2.10714 A20 2.14535 -0.00084 -0.01140 0.01140 -0.00012 2.14523 A21 2.04438 -0.00207 0.01119 -0.02473 -0.01365 2.03073 A22 2.23890 -0.00941 -0.03233 0.01394 -0.01856 2.22034 A23 2.00795 -0.00013 0.01934 -0.03387 -0.01469 1.99326 A24 2.03601 0.00955 0.01306 0.02064 0.03353 2.06954 D1 3.09964 0.00081 0.00939 0.07363 0.08300 -3.10055 D2 -1.09004 0.00193 0.00959 0.08437 0.09385 -0.99619 D3 1.00112 -0.00011 0.01031 0.05823 0.06854 1.06966 D4 -1.02756 -0.00133 -0.00440 0.04856 0.04418 -0.98337 D5 1.06596 -0.00021 -0.00420 0.05930 0.05503 1.12099 D6 -3.12607 -0.00225 -0.00347 0.03316 0.02972 -3.09636 D7 0.99373 0.00047 0.01196 0.05174 0.06378 1.05752 D8 3.08724 0.00159 0.01216 0.06248 0.07463 -3.12131 D9 -1.10478 -0.00045 0.01288 0.03634 0.04932 -1.05546 D10 0.57227 -0.00180 -0.01089 -0.14557 -0.15614 0.41614 D11 -2.59756 -0.00136 -0.00457 -0.11340 -0.11805 -2.71561 D12 -1.58732 0.00023 0.00370 -0.12456 -0.12087 -1.70819 D13 1.52603 0.00067 0.01002 -0.09238 -0.08278 1.44325 D14 2.67715 -0.00098 -0.01324 -0.11956 -0.13251 2.54464 D15 -0.49268 -0.00055 -0.00692 -0.08738 -0.09442 -0.58710 D16 -2.58833 0.00021 -0.00664 0.04958 0.04300 -2.54533 D17 0.55659 0.00054 -0.00738 0.06459 0.05720 0.61379 D18 1.57501 0.00129 -0.00094 0.04997 0.04903 1.62405 D19 -1.56325 0.00162 -0.00169 0.06498 0.06324 -1.50001 D20 -0.48599 0.00043 -0.00841 0.05690 0.04852 -0.43748 D21 2.65893 0.00077 -0.00916 0.07191 0.06272 2.72165 D22 -3.13324 0.00065 -0.00187 0.01960 0.01778 -3.11547 D23 0.01096 0.00049 -0.00245 0.01538 0.01297 0.02393 D24 0.00495 0.00030 -0.00111 0.00422 0.00307 0.00802 D25 -3.13403 0.00015 -0.00169 0.00000 -0.00173 -3.13576 D26 3.11982 0.00015 0.00487 0.01624 0.02141 3.14123 D27 0.00685 -0.00015 -0.00153 -0.01562 -0.01745 -0.01060 D28 -0.00679 -0.00086 0.00152 -0.01033 -0.00851 -0.01530 D29 -3.11976 -0.00116 -0.00489 -0.04219 -0.04737 3.11606 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.297300 0.001800 NO RMS Displacement 0.092611 0.001200 NO Predicted change in Energy=-2.177239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367543 0.828359 0.493940 2 6 0 -1.981418 1.862336 1.576492 3 6 0 -1.802840 3.245925 0.978455 4 6 0 -0.928480 4.129505 1.399022 5 6 0 -2.977557 -0.931772 2.218493 6 6 0 -2.623746 -0.579942 1.004895 7 1 0 -3.268577 1.171232 -0.010839 8 1 0 -2.462187 3.497901 0.165778 9 1 0 -0.857241 5.104911 0.957004 10 1 0 -3.132157 -1.964626 2.467128 11 1 0 -2.482123 -1.349947 0.266300 12 1 0 -3.115143 -0.225406 3.012879 13 1 0 -0.250414 3.912521 2.203863 14 1 0 -2.755763 1.905716 2.335515 15 1 0 -1.572376 0.784307 -0.244503 16 1 0 -1.059076 1.550064 2.052249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546001 0.000000 3 C 2.529480 1.517846 0.000000 4 C 3.713171 2.506038 1.312286 0.000000 5 C 2.538554 3.035045 4.513403 5.521483 0.000000 6 C 1.519877 2.589214 3.913035 5.020772 1.312169 7 H 1.088222 2.157318 2.726067 4.026803 3.078512 8 H 2.691302 2.212765 1.076418 2.066899 4.909302 9 H 4.558984 3.487381 2.085772 1.073252 6.521398 10 H 3.504121 4.094273 5.579702 6.567760 1.073549 11 H 2.193163 3.505149 4.700067 5.807001 2.057033 12 H 2.830968 2.776186 4.232158 5.133349 1.071882 13 H 4.113165 2.755581 2.087104 1.074535 5.559199 14 H 2.168596 1.085176 2.132096 3.026751 2.848547 15 H 1.086062 2.155339 2.758316 3.782344 3.314485 16 H 2.158998 1.083777 2.140599 2.664071 3.141292 6 7 8 9 10 6 C 0.000000 7 H 2.124649 0.000000 8 H 4.166416 2.468775 0.000000 9 H 5.953182 4.714349 2.405072 0.000000 10 H 2.077007 3.999067 5.965256 7.578526 0.000000 11 H 1.076331 2.655496 4.848932 6.691973 2.375714 12 H 2.097419 3.334218 4.732373 6.143046 1.822915 13 H 5.220388 4.639922 3.036057 1.828849 6.550924 14 H 2.822493 2.511538 2.707213 3.967307 3.890827 15 H 2.127804 1.755394 2.885081 4.541217 4.164432 16 H 2.842898 3.046595 3.053124 3.725215 4.101565 11 12 13 14 15 11 H 0.000000 12 H 3.034634 0.000000 13 H 6.035581 5.097413 0.000000 14 H 3.867282 2.264874 3.212689 0.000000 15 H 2.375626 3.743019 4.186622 3.051959 0.000000 16 H 3.691171 2.881409 2.501624 1.756552 2.474860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596682 0.836867 -0.019202 2 6 0 0.431521 -0.315839 0.045492 3 6 0 1.835094 0.210280 0.284318 4 6 0 2.924121 -0.326684 -0.213463 5 6 0 -2.571047 -0.753121 0.115253 6 6 0 -2.042899 0.405907 -0.200184 7 1 0 -0.531442 1.414997 0.900437 8 1 0 1.913595 1.074133 0.921712 9 1 0 3.897262 0.069906 0.004671 10 1 0 -3.612449 -0.947070 -0.059028 11 1 0 -2.673979 1.154830 -0.646660 12 1 0 -2.002452 -1.555578 0.541509 13 1 0 2.885233 -1.185878 -0.857589 14 1 0 0.170432 -0.995943 0.849793 15 1 0 -0.330857 1.494478 -0.841647 16 1 0 0.404013 -0.868335 -0.886476 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3117712 1.4914388 1.3853401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2449097532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.688041563 A.U. after 11 cycles Convg = 0.6879D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100346 -0.001898836 0.003329013 2 6 0.000395096 0.000254837 -0.003761444 3 6 -0.003134763 -0.004407777 0.000217395 4 6 0.003333347 0.002597589 0.000505004 5 6 0.000155691 -0.001391512 0.004311641 6 6 0.005138042 0.002384186 -0.005570567 7 1 0.001448647 0.000259256 -0.001997399 8 1 -0.001224189 -0.000012805 0.000592923 9 1 0.000744731 0.000169491 0.000396610 10 1 -0.000706353 0.000358234 0.000924225 11 1 -0.001917332 -0.000077061 -0.000691694 12 1 -0.000630686 0.000176470 0.000686850 13 1 0.000573940 0.000850229 -0.000059104 14 1 -0.000573473 -0.000407586 -0.000477795 15 1 -0.001455823 0.001278493 -0.000226372 16 1 -0.001046529 -0.000133209 0.001820712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570567 RMS 0.001971947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006026070 RMS 0.001346966 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-03 DEPred=-2.18D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1912D+00 Trust test= 1.26D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00245 0.01254 0.01301 Eigenvalues --- 0.02678 0.02681 0.02682 0.02746 0.03773 Eigenvalues --- 0.04106 0.05277 0.05389 0.09013 0.09651 Eigenvalues --- 0.12617 0.13025 0.15366 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.16339 0.21299 0.22004 Eigenvalues --- 0.22199 0.24543 0.28218 0.28540 0.31071 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37840 Eigenvalues --- 0.53963 0.57751 RFO step: Lambda=-2.07139168D-03 EMin= 1.91962040D-03 Quartic linear search produced a step of 0.19729. Iteration 1 RMS(Cart)= 0.10937867 RMS(Int)= 0.00392606 Iteration 2 RMS(Cart)= 0.00700578 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00001910 RMS(Int)= 0.00008540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92152 -0.00150 -0.00293 -0.00475 -0.00768 2.91384 R2 2.87215 -0.00180 -0.00938 -0.00676 -0.01614 2.85601 R3 2.05644 -0.00019 0.00141 0.00064 0.00205 2.05849 R4 2.05236 -0.00096 0.00125 -0.00179 -0.00054 2.05182 R5 2.86831 -0.00135 -0.00275 -0.00641 -0.00917 2.85915 R6 2.05069 0.00006 0.00251 0.00093 0.00344 2.05412 R7 2.04804 -0.00005 0.00128 0.00071 0.00199 2.05003 R8 2.47986 0.00581 -0.00140 0.00857 0.00717 2.48703 R9 2.03413 0.00030 0.00098 0.00122 0.00220 2.03633 R10 2.02815 0.00004 0.00018 0.00035 0.00053 2.02868 R11 2.03058 0.00015 0.00066 0.00067 0.00133 2.03191 R12 2.47964 0.00603 -0.00260 0.00923 0.00664 2.48628 R13 2.02871 -0.00003 0.00041 0.00012 0.00053 2.02925 R14 2.02556 0.00071 0.00225 0.00182 0.00406 2.02963 R15 2.03397 0.00028 0.00113 0.00112 0.00224 2.03622 A1 2.01131 -0.00280 -0.00981 -0.00491 -0.01470 1.99661 A2 1.89745 0.00077 0.00045 0.00489 0.00524 1.90269 A3 1.89692 0.00082 0.00602 -0.00039 0.00573 1.90264 A4 1.88422 0.00161 -0.00073 0.01475 0.01391 1.89812 A5 1.89064 0.00111 0.00439 0.00460 0.00911 1.89974 A6 1.87927 -0.00150 0.00034 -0.02041 -0.02012 1.85915 A7 1.94243 0.00099 -0.00096 0.00862 0.00763 1.95006 A8 1.91589 -0.00054 -0.00229 -0.00535 -0.00766 1.90824 A9 1.90417 -0.00013 -0.00015 0.00139 0.00115 1.90532 A10 1.89980 -0.00009 0.00342 -0.00101 0.00243 1.90223 A11 1.91291 0.00003 0.00286 0.00513 0.00794 1.92086 A12 1.88783 -0.00030 -0.00289 -0.00929 -0.01223 1.87560 A13 2.17229 0.00108 0.00352 0.00789 0.01139 2.18368 A14 2.02504 -0.00113 -0.00402 -0.00861 -0.01265 2.01239 A15 2.08572 0.00005 0.00048 0.00091 0.00136 2.08709 A16 2.12253 0.00045 0.00141 0.00390 0.00529 2.12782 A17 2.12296 0.00080 0.00274 0.00601 0.00874 2.13170 A18 2.03769 -0.00125 -0.00415 -0.00989 -0.01405 2.02364 A19 2.10714 0.00122 0.00272 0.00840 0.01100 2.11814 A20 2.14523 -0.00015 -0.00002 0.00097 0.00083 2.14606 A21 2.03073 -0.00106 -0.00269 -0.00899 -0.01179 2.01893 A22 2.22034 -0.00233 -0.00366 -0.00577 -0.00979 2.21056 A23 1.99326 0.00122 -0.00290 0.00287 -0.00038 1.99288 A24 2.06954 0.00112 0.00662 0.00335 0.00962 2.07916 D1 -3.10055 -0.00032 0.01638 -0.07569 -0.05935 3.12329 D2 -0.99619 -0.00015 0.01852 -0.07493 -0.05648 -1.05267 D3 1.06966 -0.00091 0.01352 -0.08853 -0.07504 0.99462 D4 -0.98337 0.00045 0.00872 -0.05617 -0.04744 -1.03081 D5 1.12099 0.00062 0.01086 -0.05542 -0.04457 1.07641 D6 -3.09636 -0.00014 0.00586 -0.06901 -0.06313 3.12370 D7 1.05752 -0.00046 0.01258 -0.07800 -0.06538 0.99214 D8 -3.12131 -0.00029 0.01472 -0.07725 -0.06251 3.09937 D9 -1.05546 -0.00105 0.00973 -0.09084 -0.08107 -1.13653 D10 0.41614 -0.00018 -0.03080 -0.09783 -0.12861 0.28752 D11 -2.71561 -0.00089 -0.02329 -0.15277 -0.17600 -2.89160 D12 -1.70819 -0.00051 -0.02385 -0.11198 -0.13586 -1.84405 D13 1.44325 -0.00122 -0.01633 -0.16692 -0.18325 1.26000 D14 2.54464 -0.00018 -0.02614 -0.09819 -0.12438 2.42026 D15 -0.58710 -0.00089 -0.01863 -0.15313 -0.17177 -0.75887 D16 -2.54533 0.00071 0.00848 0.18724 0.19570 -2.34964 D17 0.61379 0.00056 0.01128 0.17475 0.18602 0.79981 D18 1.62405 0.00082 0.00967 0.18912 0.19878 1.82283 D19 -1.50001 0.00067 0.01248 0.17662 0.18911 -1.31091 D20 -0.43748 0.00121 0.00957 0.19797 0.20756 -0.22992 D21 2.72165 0.00106 0.01237 0.18547 0.19788 2.91953 D22 -3.11547 -0.00023 0.00351 -0.01273 -0.00924 -3.12471 D23 0.02393 0.00004 0.00256 -0.00245 0.00010 0.02403 D24 0.00802 -0.00008 0.00061 0.00008 0.00070 0.00872 D25 -3.13576 0.00018 -0.00034 0.01037 0.01004 -3.12573 D26 3.14123 -0.00079 0.00422 -0.04458 -0.04037 3.10085 D27 -0.01060 -0.00005 -0.00344 0.01248 0.00906 -0.00154 D28 -0.01530 0.00002 -0.00168 -0.01257 -0.01427 -0.02957 D29 3.11606 0.00076 -0.00935 0.04449 0.03516 -3.13197 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.374383 0.001800 NO RMS Displacement 0.109973 0.001200 NO Predicted change in Energy=-1.591977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359866 0.835312 0.482812 2 6 0 -2.095615 1.879297 1.586371 3 6 0 -1.847902 3.255280 1.008040 4 6 0 -0.883464 4.070161 1.379376 5 6 0 -2.884037 -0.916555 2.227963 6 6 0 -2.590736 -0.568230 0.993598 7 1 0 -3.228558 1.144203 -0.097316 8 1 0 -2.537692 3.562791 0.239400 9 1 0 -0.764007 5.043968 0.943597 10 1 0 -3.067480 -1.941427 2.490826 11 1 0 -2.532824 -1.329713 0.233442 12 1 0 -2.966246 -0.208244 3.031134 13 1 0 -0.164238 3.799926 2.131590 14 1 0 -2.953878 1.924590 2.251871 15 1 0 -1.518278 0.824934 -0.203145 16 1 0 -1.241819 1.564790 2.177112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541939 0.000000 3 C 2.528679 1.512996 0.000000 4 C 3.667129 2.512377 1.316078 0.000000 5 C 2.527715 2.974901 4.468332 5.439644 0.000000 6 C 1.511334 2.566498 3.895027 4.957648 1.315680 7 H 1.089306 2.158407 2.754028 4.030051 3.126074 8 H 2.744087 2.200889 1.077582 2.072062 4.913133 9 H 4.524585 3.493061 2.092459 1.073533 6.455381 10 H 3.499017 4.044811 5.540017 6.491875 1.073831 11 H 2.186191 3.509888 4.700136 5.761266 2.066922 12 H 2.819690 2.683872 4.164085 5.036967 1.074033 13 H 4.040816 2.777823 2.096122 1.075239 5.445346 14 H 2.160774 1.086994 2.130970 3.106660 2.842103 15 H 1.085778 2.155774 2.735361 3.665904 3.287608 16 H 2.157040 1.084831 2.142854 2.653618 2.975993 6 7 8 9 10 6 C 0.000000 7 H 2.128223 0.000000 8 H 4.199638 2.537763 0.000000 9 H 5.902220 4.729236 2.415727 0.000000 10 H 2.086780 4.030576 5.970428 7.516359 0.000000 11 H 1.077519 2.591082 4.892510 6.652582 2.399132 12 H 2.102892 3.418350 4.711491 6.065756 1.818270 13 H 5.124813 4.627196 3.044651 1.821727 6.443680 14 H 2.815896 2.490608 2.628108 4.029594 3.875060 15 H 2.126797 1.743040 2.954811 4.436686 4.160560 16 H 2.787482 3.049106 3.070183 3.722169 3.965478 11 12 13 14 15 11 H 0.000000 12 H 3.045099 0.000000 13 H 5.960400 4.972511 0.000000 14 H 3.852509 2.270767 3.363547 0.000000 15 H 2.421243 3.691156 4.016838 3.049145 0.000000 16 H 3.717888 2.616611 2.481751 1.751054 2.507875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585422 0.848897 -0.037315 2 6 0 0.409364 -0.311702 0.165135 3 6 0 1.829438 0.187766 0.317050 4 6 0 2.880388 -0.322770 -0.288687 5 6 0 -2.529556 -0.763010 0.069671 6 6 0 -2.021539 0.415328 -0.220940 7 1 0 -0.528655 1.518632 0.819902 8 1 0 1.954714 1.023153 0.986090 9 1 0 3.869516 0.063686 -0.131359 10 1 0 -3.575300 -0.968560 -0.061784 11 1 0 -2.670722 1.187389 -0.599794 12 1 0 -1.941352 -1.573114 0.458637 13 1 0 2.800845 -1.146598 -0.975068 14 1 0 0.133823 -0.870640 1.055765 15 1 0 -0.280731 1.428998 -0.903086 16 1 0 0.341824 -0.990001 -0.678789 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8265965 1.5236416 1.4163747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9036553041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689680485 A.U. after 11 cycles Convg = 0.5876D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001241383 0.001734617 0.000575974 2 6 0.001497241 0.001369923 0.000818441 3 6 -0.000916366 -0.000807991 -0.000175887 4 6 0.001652893 -0.000465320 -0.000433760 5 6 -0.000328194 -0.000584375 0.002233973 6 6 -0.002771477 -0.001238578 -0.002808349 7 1 0.000571041 -0.000862423 0.000016686 8 1 -0.000428934 0.000742238 0.001030141 9 1 -0.000418885 -0.000195356 -0.000372622 10 1 0.000906004 0.000021461 -0.000376555 11 1 -0.000283990 -0.000273117 0.001107844 12 1 0.000452773 -0.000538426 -0.000976554 13 1 -0.000868330 -0.000359136 0.000084255 14 1 -0.000241756 0.000236288 -0.001312328 15 1 0.000416377 0.000424901 0.000470137 16 1 -0.000479781 0.000795293 0.000118603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808349 RMS 0.001000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003210313 RMS 0.000787531 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 Update second derivatives using D2CorX and points 3 4 DE= -1.64D-03 DEPred=-1.59D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 6.45D-01 DXNew= 1.4270D+00 1.9361D+00 Trust test= 1.03D+00 RLast= 6.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00228 0.00254 0.01264 0.01536 Eigenvalues --- 0.02680 0.02682 0.02709 0.02931 0.03841 Eigenvalues --- 0.04025 0.05303 0.05449 0.09089 0.09580 Eigenvalues --- 0.12678 0.13018 0.15879 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16358 0.21731 0.22000 Eigenvalues --- 0.22373 0.25687 0.28053 0.28553 0.33800 Eigenvalues --- 0.37111 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.39422 Eigenvalues --- 0.54320 0.57107 RFO step: Lambda=-1.37867069D-03 EMin= 1.17432661D-03 Quartic linear search produced a step of 0.49381. Iteration 1 RMS(Cart)= 0.11429686 RMS(Int)= 0.01726164 Iteration 2 RMS(Cart)= 0.02471813 RMS(Int)= 0.00028906 Iteration 3 RMS(Cart)= 0.00036843 RMS(Int)= 0.00011174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91384 0.00068 -0.00379 0.00187 -0.00192 2.91192 R2 2.85601 0.00246 -0.00797 0.00494 -0.00304 2.85297 R3 2.05849 -0.00071 0.00101 -0.00074 0.00027 2.05876 R4 2.05182 0.00002 -0.00026 0.00152 0.00126 2.05308 R5 2.85915 -0.00120 -0.00453 -0.00724 -0.01177 2.84738 R6 2.05412 -0.00060 0.00170 0.00000 0.00170 2.05582 R7 2.05003 -0.00054 0.00098 -0.00049 0.00050 2.05053 R8 2.48703 -0.00057 0.00354 -0.00426 -0.00072 2.48631 R9 2.03633 -0.00025 0.00109 -0.00005 0.00104 2.03737 R10 2.02868 -0.00007 0.00026 0.00000 0.00026 2.02894 R11 2.03191 -0.00043 0.00066 -0.00087 -0.00021 2.03169 R12 2.48628 0.00089 0.00328 -0.00165 0.00163 2.48790 R13 2.02925 -0.00027 0.00026 -0.00049 -0.00023 2.02901 R14 2.02963 -0.00112 0.00201 -0.00246 -0.00045 2.02917 R15 2.03622 -0.00060 0.00111 -0.00112 -0.00001 2.03620 A1 1.99661 0.00321 -0.00726 0.01675 0.00948 2.00610 A2 1.90269 -0.00054 0.00259 -0.00166 0.00095 1.90364 A3 1.90264 -0.00122 0.00283 -0.00391 -0.00112 1.90152 A4 1.89812 -0.00140 0.00687 -0.01061 -0.00374 1.89438 A5 1.89974 -0.00068 0.00450 0.00036 0.00483 1.90458 A6 1.85915 0.00047 -0.00994 -0.00218 -0.01212 1.84703 A7 1.95006 -0.00059 0.00377 -0.00478 -0.00104 1.94902 A8 1.90824 0.00009 -0.00378 -0.00131 -0.00510 1.90313 A9 1.90532 0.00046 0.00057 0.00494 0.00546 1.91078 A10 1.90223 -0.00003 0.00120 -0.00256 -0.00136 1.90088 A11 1.92086 -0.00008 0.00392 -0.00048 0.00341 1.92426 A12 1.87560 0.00016 -0.00604 0.00453 -0.00151 1.87409 A13 2.18368 -0.00096 0.00563 -0.00177 0.00385 2.18753 A14 2.01239 0.00084 -0.00625 0.00183 -0.00443 2.00796 A15 2.08709 0.00012 0.00067 -0.00007 0.00059 2.08768 A16 2.12782 -0.00030 0.00261 -0.00095 0.00164 2.12947 A17 2.13170 -0.00057 0.00432 -0.00239 0.00191 2.13361 A18 2.02364 0.00088 -0.00694 0.00342 -0.00353 2.02011 A19 2.11814 -0.00045 0.00543 -0.00191 0.00333 2.12147 A20 2.14606 -0.00009 0.00041 0.00076 0.00098 2.14704 A21 2.01893 0.00055 -0.00582 0.00156 -0.00445 2.01448 A22 2.21056 0.00090 -0.00483 0.00706 0.00174 2.21229 A23 1.99288 0.00058 -0.00019 0.00171 0.00104 1.99391 A24 2.07916 -0.00146 0.00475 -0.00650 -0.00224 2.07693 D1 3.12329 0.00016 -0.02931 0.01540 -0.01390 3.10939 D2 -1.05267 -0.00019 -0.02789 0.00822 -0.01967 -1.07234 D3 0.99462 0.00033 -0.03706 0.01576 -0.02130 0.97332 D4 -1.03081 0.00015 -0.02342 0.01195 -0.01146 -1.04227 D5 1.07641 -0.00020 -0.02201 0.00478 -0.01723 1.05918 D6 3.12370 0.00032 -0.03117 0.01232 -0.01886 3.10484 D7 0.99214 -0.00026 -0.03228 0.00629 -0.02599 0.96615 D8 3.09937 -0.00061 -0.03087 -0.00089 -0.03176 3.06761 D9 -1.13653 -0.00009 -0.04003 0.00665 -0.03338 -1.16992 D10 0.28752 -0.00076 -0.06351 -0.16841 -0.23199 0.05553 D11 -2.89160 -0.00004 -0.08691 -0.09662 -0.18351 -3.07512 D12 -1.84405 -0.00122 -0.06709 -0.16981 -0.23693 -2.08098 D13 1.26000 -0.00049 -0.09049 -0.09802 -0.18845 1.07155 D14 2.42026 -0.00065 -0.06142 -0.16167 -0.22313 2.19713 D15 -0.75887 0.00008 -0.08482 -0.08988 -0.17465 -0.93352 D16 -2.34964 0.00050 0.09664 0.15131 0.24793 -2.10170 D17 0.79981 0.00049 0.09186 0.15315 0.24501 1.04482 D18 1.82283 0.00078 0.09816 0.15773 0.25587 2.07871 D19 -1.31091 0.00077 0.09338 0.15957 0.25295 -1.05796 D20 -0.22992 0.00064 0.10249 0.15404 0.25654 0.02662 D21 2.91953 0.00063 0.09771 0.15587 0.25361 -3.11004 D22 -3.12471 -0.00009 -0.00456 -0.00040 -0.00497 -3.12968 D23 0.02403 -0.00038 0.00005 -0.01430 -0.01426 0.00977 D24 0.00872 -0.00007 0.00035 -0.00230 -0.00194 0.00678 D25 -3.12573 -0.00037 0.00496 -0.01620 -0.01124 -3.13696 D26 3.10085 0.00110 -0.01994 0.06830 0.04830 -3.13404 D27 -0.00154 0.00029 0.00447 -0.00684 -0.00231 -0.00385 D28 -0.02957 0.00014 -0.00705 0.02243 0.01532 -0.01426 D29 -3.13197 -0.00066 0.01736 -0.05272 -0.03529 3.11593 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.399951 0.001800 NO RMS Displacement 0.134367 0.001200 NO Predicted change in Energy=-1.312567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332093 0.852264 0.495574 2 6 0 -2.217944 1.916526 1.604065 3 6 0 -1.903049 3.277237 1.038684 4 6 0 -0.840706 3.995896 1.331964 5 6 0 -2.804843 -0.924466 2.230816 6 6 0 -2.603562 -0.549956 0.984818 7 1 0 -3.126509 1.138908 -0.192640 8 1 0 -2.632083 3.662881 0.344310 9 1 0 -0.674522 4.966634 0.904389 10 1 0 -2.984816 -1.951599 2.486660 11 1 0 -2.617031 -1.295194 0.206698 12 1 0 -2.782437 -0.240443 3.058247 13 1 0 -0.085512 3.651000 2.015063 14 1 0 -3.160720 1.968755 2.144393 15 1 0 -1.417350 0.853877 -0.090600 16 1 0 -1.453464 1.618762 2.314231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540920 0.000000 3 C 2.521813 1.506768 0.000000 4 C 3.578576 2.508905 1.315697 0.000000 5 C 2.528108 2.967912 4.459678 5.373615 0.000000 6 C 1.509728 2.572100 3.891148 4.888041 1.316542 7 H 1.089449 2.158316 2.754172 3.963798 3.199082 8 H 2.830625 2.192773 1.078131 2.072533 4.963115 9 H 4.454515 3.489249 2.093174 1.073671 6.403338 10 H 3.500304 4.040972 5.532412 6.426759 1.073708 11 H 2.185455 3.525201 4.702031 5.693609 2.066341 12 H 2.822075 2.661918 4.150425 4.969601 1.073793 13 H 3.897293 2.779314 2.096773 1.075125 5.326932 14 H 2.156798 1.087892 2.125195 3.186190 2.916307 15 H 1.086442 2.154545 2.717327 3.496926 3.236759 16 H 2.160329 1.085094 2.140021 2.644067 2.881179 6 7 8 9 10 6 C 0.000000 7 H 2.124181 0.000000 8 H 4.261345 2.627396 0.000000 9 H 5.844692 4.676237 2.417748 0.000000 10 H 2.089375 4.092672 6.019674 7.463444 0.000000 11 H 1.077511 2.518708 4.960007 6.593223 2.400909 12 H 2.104020 3.548134 4.756468 6.016316 1.815413 13 H 5.004999 4.520201 3.045748 1.819731 6.325938 14 H 2.828241 2.480229 2.527809 4.087306 3.939196 15 H 2.129406 1.735765 3.091153 4.296111 4.119456 16 H 2.791667 3.051842 3.073785 3.715192 3.888734 11 12 13 14 15 11 H 0.000000 12 H 3.044863 0.000000 13 H 5.843253 4.848191 0.000000 14 H 3.834530 2.420492 3.507645 0.000000 15 H 2.479137 3.602253 3.745865 3.045896 0.000000 16 H 3.779778 2.403407 2.467952 1.751018 2.523800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554895 0.835899 -0.074422 2 6 0 0.404015 -0.312945 0.293115 3 6 0 1.834398 0.155998 0.359804 4 6 0 2.822491 -0.308431 -0.374387 5 6 0 -2.518115 -0.754168 0.019290 6 6 0 -2.005302 0.437561 -0.204513 7 1 0 -0.477010 1.619272 0.678678 8 1 0 2.026849 0.932890 1.082139 9 1 0 3.826651 0.058341 -0.274836 10 1 0 -3.566830 -0.947174 -0.106388 11 1 0 -2.656001 1.234535 -0.524595 12 1 0 -1.926425 -1.599123 0.317596 13 1 0 2.677632 -1.079237 -1.109756 14 1 0 0.119593 -0.716235 1.262635 15 1 0 -0.224638 1.286687 -1.006129 16 1 0 0.304623 -1.113437 -0.432669 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4167409 1.5447529 1.4462610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3409058148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690703507 A.U. after 12 cycles Convg = 0.4092D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000909810 0.002394776 -0.002713778 2 6 0.000034437 -0.000871573 0.003788533 3 6 -0.001528993 0.001343427 -0.001484638 4 6 0.001777939 0.000354766 0.000344159 5 6 0.001380041 -0.000323471 0.001833903 6 6 0.000639527 -0.002063715 -0.000057162 7 1 0.000132332 -0.000255021 0.000815352 8 1 0.000631602 0.000374468 0.000444879 9 1 -0.000565445 -0.000365735 -0.000723264 10 1 -0.000281184 -0.000045710 -0.001104580 11 1 -0.001112407 0.000201826 0.000552229 12 1 -0.000874574 0.000226771 -0.001228499 13 1 -0.000972446 -0.000734005 0.000195875 14 1 0.000498002 -0.000609827 -0.000783864 15 1 0.000878055 -0.000650922 0.001110858 16 1 0.000272926 0.001023945 -0.000990003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788533 RMS 0.001152864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001904944 RMS 0.000703399 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= -1.02D-03 DEPred=-1.31D-03 R= 7.79D-01 SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.4000D+00 2.4185D+00 Trust test= 7.79D-01 RLast= 8.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00227 0.00326 0.01266 0.01599 Eigenvalues --- 0.02680 0.02682 0.02687 0.03170 0.03846 Eigenvalues --- 0.04044 0.05289 0.05458 0.09087 0.09682 Eigenvalues --- 0.12692 0.13080 0.15893 0.15999 0.16000 Eigenvalues --- 0.16004 0.16032 0.16270 0.21621 0.21944 Eigenvalues --- 0.22346 0.25404 0.28264 0.28552 0.32748 Eigenvalues --- 0.37050 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37352 0.38284 Eigenvalues --- 0.54205 0.57136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.58023660D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07930 -0.07930 Iteration 1 RMS(Cart)= 0.08596305 RMS(Int)= 0.00273119 Iteration 2 RMS(Cart)= 0.00493683 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00005786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91192 0.00094 -0.00015 0.00253 0.00238 2.91430 R2 2.85297 0.00190 -0.00024 0.00358 0.00334 2.85631 R3 2.05876 -0.00068 0.00002 -0.00115 -0.00113 2.05763 R4 2.05308 0.00014 0.00010 0.00128 0.00138 2.05446 R5 2.84738 0.00120 -0.00093 0.00138 0.00044 2.84782 R6 2.05582 -0.00085 0.00013 -0.00116 -0.00103 2.05479 R7 2.05053 -0.00074 0.00004 -0.00141 -0.00137 2.04916 R8 2.48631 -0.00025 -0.00006 -0.00174 -0.00180 2.48451 R9 2.03737 -0.00058 0.00008 -0.00110 -0.00102 2.03636 R10 2.02894 -0.00013 0.00002 -0.00022 -0.00020 2.02875 R11 2.03169 -0.00032 -0.00002 -0.00069 -0.00070 2.03099 R12 2.48790 -0.00047 0.00013 -0.00215 -0.00202 2.48588 R13 2.02901 -0.00017 -0.00002 -0.00035 -0.00036 2.02865 R14 2.02917 -0.00082 -0.00004 -0.00175 -0.00179 2.02739 R15 2.03620 -0.00052 0.00000 -0.00107 -0.00107 2.03514 A1 2.00610 0.00163 0.00075 0.00692 0.00768 2.01377 A2 1.90364 -0.00046 0.00008 -0.00034 -0.00026 1.90337 A3 1.90152 -0.00065 -0.00009 -0.00387 -0.00396 1.89757 A4 1.89438 -0.00067 -0.00030 -0.00392 -0.00422 1.89016 A5 1.90458 -0.00072 0.00038 -0.00503 -0.00465 1.89993 A6 1.84703 0.00082 -0.00096 0.00633 0.00536 1.85239 A7 1.94902 -0.00147 -0.00008 -0.00931 -0.00941 1.93962 A8 1.90313 -0.00006 -0.00040 -0.00188 -0.00228 1.90085 A9 1.91078 0.00075 0.00043 0.00369 0.00409 1.91487 A10 1.90088 0.00084 -0.00011 0.00645 0.00633 1.90720 A11 1.92426 -0.00017 0.00027 -0.00489 -0.00463 1.91964 A12 1.87409 0.00017 -0.00012 0.00661 0.00649 1.88058 A13 2.18753 -0.00160 0.00031 -0.00510 -0.00488 2.18266 A14 2.00796 0.00142 -0.00035 0.00523 0.00480 2.01276 A15 2.08768 0.00018 0.00005 -0.00003 -0.00007 2.08762 A16 2.12947 -0.00042 0.00013 -0.00168 -0.00155 2.12791 A17 2.13361 -0.00096 0.00015 -0.00491 -0.00476 2.12884 A18 2.02011 0.00137 -0.00028 0.00660 0.00632 2.02643 A19 2.12147 -0.00090 0.00026 -0.00438 -0.00433 2.11714 A20 2.14704 -0.00032 0.00008 -0.00093 -0.00107 2.14597 A21 2.01448 0.00124 -0.00035 0.00603 0.00547 2.01995 A22 2.21229 0.00051 0.00014 0.00354 0.00354 2.21583 A23 1.99391 0.00020 0.00008 -0.00030 -0.00037 1.99355 A24 2.07693 -0.00070 -0.00018 -0.00294 -0.00326 2.07367 D1 3.10939 -0.00009 -0.00110 0.09024 0.08912 -3.08468 D2 -1.07234 -0.00001 -0.00156 0.09114 0.08959 -0.98276 D3 0.97332 0.00058 -0.00169 0.10012 0.09843 1.07175 D4 -1.04227 -0.00017 -0.00091 0.08970 0.08878 -0.95349 D5 1.05918 -0.00010 -0.00137 0.09061 0.08925 1.14843 D6 3.10484 0.00050 -0.00150 0.09958 0.09809 -3.08025 D7 0.96615 0.00020 -0.00206 0.09493 0.09286 1.05902 D8 3.06761 0.00027 -0.00252 0.09584 0.09333 -3.12225 D9 -1.16992 0.00087 -0.00265 0.10482 0.10217 -1.06774 D10 0.05553 0.00023 -0.01840 -0.04237 -0.06076 -0.00522 D11 -3.07512 -0.00022 -0.01455 -0.07521 -0.08978 3.11829 D12 -2.08098 0.00022 -0.01879 -0.04372 -0.06249 -2.14347 D13 1.07155 -0.00023 -0.01495 -0.07656 -0.09151 0.98004 D14 2.19713 -0.00001 -0.01769 -0.04643 -0.06412 2.13301 D15 -0.93352 -0.00046 -0.01385 -0.07928 -0.09314 -1.02666 D16 -2.10170 0.00020 0.01966 0.12504 0.14469 -1.95702 D17 1.04482 -0.00010 0.01943 0.10153 0.12093 1.16574 D18 2.07871 0.00064 0.02029 0.12899 0.14930 2.22801 D19 -1.05796 0.00035 0.02006 0.10549 0.12554 -0.93242 D20 0.02662 0.00003 0.02034 0.11997 0.14034 0.16696 D21 -3.11004 -0.00026 0.02011 0.09646 0.11658 -2.99346 D22 -3.12968 -0.00052 -0.00039 -0.02607 -0.02645 3.12706 D23 0.00977 -0.00043 -0.00113 -0.02412 -0.02523 -0.01546 D24 0.00678 -0.00021 -0.00015 -0.00156 -0.00173 0.00504 D25 -3.13696 -0.00012 -0.00089 0.00039 -0.00052 -3.13748 D26 -3.13404 -0.00057 0.00383 -0.02752 -0.02367 3.12548 D27 -0.00385 -0.00010 -0.00018 0.00674 0.00655 0.00270 D28 -0.01426 0.00063 0.00121 0.01449 0.01572 0.00146 D29 3.11593 0.00110 -0.00280 0.04875 0.04594 -3.12131 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.285363 0.001800 NO RMS Displacement 0.087530 0.001200 NO Predicted change in Energy=-3.011444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261389 0.858349 0.528491 2 6 0 -2.210628 1.920570 1.645374 3 6 0 -1.950243 3.292555 1.078880 4 6 0 -0.851074 3.989814 1.263847 5 6 0 -2.834885 -0.940530 2.214044 6 6 0 -2.594401 -0.544211 0.982961 7 1 0 -2.996511 1.160087 -0.215922 8 1 0 -2.739833 3.695764 0.466365 9 1 0 -0.713395 4.959650 0.824520 10 1 0 -3.077959 -1.962889 2.433435 11 1 0 -2.647156 -1.266206 0.185619 12 1 0 -2.818475 -0.274790 3.055186 13 1 0 -0.038559 3.622851 1.864055 14 1 0 -3.162076 1.924224 2.171739 15 1 0 -1.302115 0.843572 0.017099 16 1 0 -1.437939 1.662273 2.360980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542180 0.000000 3 C 2.514975 1.507004 0.000000 4 C 3.512237 2.505139 1.314745 0.000000 5 C 2.530999 2.983115 4.471040 5.398766 0.000000 6 C 1.511494 2.580933 3.891646 4.865744 1.315472 7 H 1.088853 2.158789 2.705292 3.847072 3.216124 8 H 2.878141 2.195777 1.077593 2.071196 4.955668 9 H 4.393699 3.485903 2.091339 1.073567 6.422120 10 H 3.500712 4.056421 5.543126 6.462323 1.073515 11 H 2.186347 3.532277 4.697436 5.658112 2.062962 12 H 2.824631 2.678927 4.169600 5.026570 1.072846 13 H 3.790406 2.768297 2.092876 1.074753 5.363430 14 H 2.155827 1.087348 2.129604 3.229808 2.883688 15 H 1.087173 2.153277 2.746810 3.414184 3.218536 16 H 2.163881 1.084370 2.136365 2.639234 2.957640 6 7 8 9 10 6 C 0.000000 7 H 2.122179 0.000000 8 H 4.273805 2.638381 0.000000 9 H 5.818571 4.553220 2.414981 0.000000 10 H 2.085749 4.096182 6.000337 7.490081 0.000000 11 H 1.076947 2.483986 4.970770 6.550489 2.392412 12 H 2.101645 3.576411 4.740621 6.066844 1.817576 13 H 4.967198 4.375042 3.042324 1.822929 6.384562 14 H 2.797966 2.512417 2.494984 4.126119 3.896820 15 H 2.128106 1.739384 3.225503 4.235637 4.107131 16 H 2.846912 3.053156 3.069134 3.709228 3.979537 11 12 13 14 15 11 H 0.000000 12 H 3.040834 0.000000 13 H 5.790061 4.933390 0.000000 14 H 3.793238 2.394620 3.568805 0.000000 15 H 2.507728 3.574921 3.568223 3.044624 0.000000 16 H 3.843226 2.477905 2.459485 1.754160 2.486463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524886 0.808320 -0.068460 2 6 0 0.404150 -0.377693 0.261058 3 6 0 1.831938 0.078031 0.418525 4 6 0 2.815745 -0.224330 -0.399556 5 6 0 -2.547155 -0.712728 -0.015572 6 6 0 -1.994655 0.470910 -0.171171 7 1 0 -0.403073 1.577434 0.692608 8 1 0 2.022131 0.712629 1.268417 9 1 0 3.813994 0.139556 -0.245830 10 1 0 -3.609260 -0.847256 -0.094759 11 1 0 -2.628553 1.316266 -0.379404 12 1 0 -1.981421 -1.595575 0.211419 13 1 0 2.667992 -0.850585 -1.260409 14 1 0 0.070687 -0.839853 1.187092 15 1 0 -0.200806 1.255801 -1.004771 16 1 0 0.337482 -1.123472 -0.523306 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6770770 1.5383563 1.4522799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4263882059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690892894 A.U. after 12 cycles Convg = 0.4379D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379738 0.000713460 -0.002324226 2 6 -0.000934827 -0.001063196 0.002907707 3 6 -0.001655772 0.000416112 -0.002013828 4 6 0.001933129 0.000954359 0.000435637 5 6 -0.001343525 -0.000137892 0.001687374 6 6 -0.001369823 -0.000176141 -0.000966851 7 1 0.000207833 -0.000113172 0.000647224 8 1 0.000368494 0.000027353 0.000191612 9 1 -0.000271194 -0.000131658 -0.000093941 10 1 0.000526477 -0.000161352 -0.000300100 11 1 0.000920645 -0.000158783 0.000124201 12 1 0.000835362 0.000170193 -0.000191535 13 1 -0.000286709 -0.000243215 0.000218017 14 1 0.000827486 -0.000068973 -0.000418236 15 1 -0.000102303 0.000119265 0.000458775 16 1 -0.000035009 -0.000146358 -0.000361828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002907707 RMS 0.000913675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001535800 RMS 0.000475985 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 5 6 DE= -1.89D-04 DEPred=-3.01D-04 R= 6.29D-01 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 4.0363D+00 1.4309D+00 Trust test= 6.29D-01 RLast= 4.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00228 0.00338 0.01255 0.01678 Eigenvalues --- 0.02641 0.02683 0.02690 0.03622 0.03940 Eigenvalues --- 0.04092 0.05269 0.05310 0.08990 0.09756 Eigenvalues --- 0.12545 0.13119 0.14875 0.15994 0.16000 Eigenvalues --- 0.16001 0.16035 0.16267 0.20702 0.21957 Eigenvalues --- 0.22182 0.25745 0.27997 0.28551 0.32800 Eigenvalues --- 0.36846 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37417 0.38043 Eigenvalues --- 0.54220 0.57863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98860084D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73021 0.26102 0.00876 Iteration 1 RMS(Cart)= 0.02774838 RMS(Int)= 0.00030459 Iteration 2 RMS(Cart)= 0.00043552 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91430 0.00045 -0.00063 0.00239 0.00176 2.91606 R2 2.85631 0.00063 -0.00087 0.00432 0.00345 2.85976 R3 2.05763 -0.00061 0.00030 -0.00215 -0.00185 2.05579 R4 2.05446 -0.00031 -0.00038 -0.00063 -0.00101 2.05345 R5 2.84782 0.00142 -0.00002 0.00576 0.00575 2.85357 R6 2.05479 -0.00093 0.00026 -0.00290 -0.00263 2.05216 R7 2.04916 -0.00023 0.00036 -0.00141 -0.00105 2.04811 R8 2.48451 0.00154 0.00049 0.00250 0.00299 2.48750 R9 2.03636 -0.00037 0.00027 -0.00144 -0.00117 2.03518 R10 2.02875 -0.00012 0.00005 -0.00041 -0.00036 2.02839 R11 2.03099 -0.00001 0.00019 -0.00041 -0.00022 2.03077 R12 2.48588 0.00115 0.00053 0.00171 0.00225 2.48813 R13 2.02865 -0.00003 0.00010 -0.00027 -0.00017 2.02848 R14 2.02739 -0.00003 0.00049 -0.00090 -0.00041 2.02697 R15 2.03514 -0.00003 0.00029 -0.00068 -0.00039 2.03474 A1 2.01377 -0.00079 -0.00215 -0.00136 -0.00353 2.01025 A2 1.90337 0.00014 0.00006 0.00106 0.00112 1.90449 A3 1.89757 -0.00001 0.00108 -0.00377 -0.00271 1.89485 A4 1.89016 0.00036 0.00117 0.00180 0.00298 1.89313 A5 1.89993 0.00027 0.00121 -0.00284 -0.00165 1.89828 A6 1.85239 0.00010 -0.00134 0.00580 0.00447 1.85686 A7 1.93962 -0.00096 0.00255 -0.00739 -0.00484 1.93477 A8 1.90085 0.00022 0.00066 0.00107 0.00173 1.90258 A9 1.91487 0.00010 -0.00115 -0.00029 -0.00144 1.91342 A10 1.90720 0.00046 -0.00170 0.00545 0.00376 1.91097 A11 1.91964 0.00027 0.00122 -0.00270 -0.00149 1.91814 A12 1.88058 -0.00006 -0.00174 0.00429 0.00256 1.88314 A13 2.18266 -0.00092 0.00128 -0.00640 -0.00510 2.17756 A14 2.01276 0.00066 -0.00126 0.00570 0.00446 2.01722 A15 2.08762 0.00027 0.00001 0.00061 0.00065 2.08826 A16 2.12791 -0.00013 0.00040 -0.00173 -0.00132 2.12659 A17 2.12884 -0.00033 0.00127 -0.00403 -0.00277 2.12608 A18 2.02643 0.00046 -0.00167 0.00576 0.00409 2.03051 A19 2.11714 -0.00020 0.00114 -0.00328 -0.00214 2.11500 A20 2.14597 -0.00034 0.00028 -0.00245 -0.00217 2.14380 A21 2.01995 0.00055 -0.00144 0.00586 0.00443 2.02438 A22 2.21583 -0.00053 -0.00097 -0.00142 -0.00242 2.21341 A23 1.99355 0.00026 0.00009 0.00181 0.00187 1.99542 A24 2.07367 0.00029 0.00090 -0.00018 0.00068 2.07435 D1 -3.08468 -0.00028 -0.02392 -0.00648 -0.03039 -3.11506 D2 -0.98276 -0.00017 -0.02400 -0.00364 -0.02763 -1.01039 D3 1.07175 -0.00005 -0.02637 0.00201 -0.02436 1.04739 D4 -0.95349 -0.00026 -0.02385 -0.00426 -0.02810 -0.98159 D5 1.14843 -0.00014 -0.02393 -0.00142 -0.02535 1.12308 D6 -3.08025 -0.00003 -0.02630 0.00423 -0.02208 -3.10233 D7 1.05902 -0.00006 -0.02483 0.00115 -0.02367 1.03535 D8 -3.12225 0.00005 -0.02490 0.00399 -0.02091 3.14002 D9 -1.06774 0.00016 -0.02727 0.00964 -0.01764 -1.08539 D10 -0.00522 -0.00019 0.01843 -0.00545 0.01297 0.00775 D11 3.11829 0.00039 0.02583 0.00864 0.03447 -3.13043 D12 -2.14347 -0.00011 0.01894 -0.00727 0.01166 -2.13181 D13 0.98004 0.00048 0.02634 0.00681 0.03316 1.01320 D14 2.13301 -0.00056 0.01926 -0.01358 0.00567 2.13868 D15 -1.02666 0.00003 0.02666 0.00050 0.02717 -0.99950 D16 -1.95702 -0.00004 -0.04121 0.00801 -0.03320 -1.99022 D17 1.16574 0.00002 -0.03477 0.00216 -0.03260 1.13314 D18 2.22801 0.00000 -0.04252 0.00779 -0.03474 2.19327 D19 -0.93242 0.00006 -0.03609 0.00194 -0.03414 -0.96656 D20 0.16696 -0.00037 -0.04011 0.00089 -0.03923 0.12774 D21 -2.99346 -0.00031 -0.03368 -0.00495 -0.03863 -3.03209 D22 3.12706 0.00001 0.00718 -0.00876 -0.00158 3.12547 D23 -0.01546 -0.00013 0.00693 -0.01095 -0.00402 -0.01948 D24 0.00504 -0.00005 0.00048 -0.00273 -0.00224 0.00280 D25 -3.13748 -0.00019 0.00024 -0.00492 -0.00468 3.14103 D26 3.12548 0.00074 0.00596 0.01294 0.01890 -3.13881 D27 0.00270 0.00013 -0.00175 -0.00174 -0.00348 -0.00078 D28 0.00146 -0.00033 -0.00438 0.00394 -0.00044 0.00102 D29 -3.12131 -0.00095 -0.01209 -0.01074 -0.02282 3.13906 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.091526 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-7.864598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287190 0.861913 0.519173 2 6 0 -2.222003 1.922260 1.638372 3 6 0 -1.942317 3.291397 1.066117 4 6 0 -0.844238 3.984754 1.281058 5 6 0 -2.823175 -0.936721 2.219042 6 6 0 -2.599389 -0.544592 0.982212 7 1 0 -3.037711 1.159222 -0.210072 8 1 0 -2.710112 3.694011 0.427162 9 1 0 -0.687928 4.949773 0.837840 10 1 0 -3.034956 -1.964147 2.446609 11 1 0 -2.630846 -1.275099 0.191810 12 1 0 -2.805323 -0.264292 3.054535 13 1 0 -0.056365 3.616795 1.912489 14 1 0 -3.170473 1.937358 2.167024 15 1 0 -1.335802 0.853988 -0.005789 16 1 0 -1.448814 1.654465 2.349090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543111 0.000000 3 C 2.514056 1.510045 0.000000 4 C 3.523452 2.505951 1.316329 0.000000 5 C 2.532177 2.978651 4.470138 5.386736 0.000000 6 C 1.513318 2.580373 3.892762 4.866708 1.316660 7 H 1.087875 2.159711 2.715642 3.875361 3.215525 8 H 2.864980 2.200995 1.076973 2.072476 4.966619 9 H 4.401112 3.487129 2.091844 1.073376 6.412317 10 H 3.501540 4.051950 5.542595 6.445710 1.073425 11 H 2.189084 3.533101 4.700146 5.660785 2.064257 12 H 2.822208 2.669605 4.164313 5.004544 1.072627 13 H 3.808843 2.763436 2.092617 1.074636 5.337015 14 H 2.156893 1.085955 2.133960 3.223064 2.895454 15 H 1.086639 2.151702 2.730898 3.420425 3.220060 16 H 2.163241 1.083815 2.137548 2.633715 2.935988 6 7 8 9 10 6 C 0.000000 7 H 2.125241 0.000000 8 H 4.276225 2.634111 0.000000 9 H 5.819156 4.581252 2.415537 0.000000 10 H 2.085501 4.100414 6.016514 7.476561 0.000000 11 H 1.076738 2.500594 4.975312 6.552962 2.392114 12 H 2.101308 3.569041 4.751875 6.048435 1.819839 13 H 4.964830 4.408328 3.042126 1.824985 6.348560 14 H 2.808913 2.504737 2.514932 4.123640 3.913856 15 H 2.128103 1.741089 3.184636 4.231655 4.104054 16 H 2.833378 3.052731 3.073179 3.704305 3.952178 11 12 13 14 15 11 H 0.000000 12 H 3.040948 0.000000 13 H 5.789587 4.891204 0.000000 14 H 3.809534 2.401722 3.547249 0.000000 15 H 2.499839 3.574300 3.598591 3.043160 0.000000 16 H 3.825363 2.453446 2.445460 1.754220 2.489777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529459 0.815719 -0.070044 2 6 0 0.403422 -0.362064 0.281738 3 6 0 1.834336 0.104091 0.405910 4 6 0 2.812216 -0.251432 -0.400364 5 6 0 -2.539267 -0.723249 -0.005466 6 6 0 -1.996819 0.463266 -0.183021 7 1 0 -0.418969 1.594532 0.681432 8 1 0 2.031870 0.788903 1.213303 9 1 0 3.811478 0.120600 -0.277062 10 1 0 -3.597017 -0.872227 -0.111354 11 1 0 -2.633771 1.292648 -0.439501 12 1 0 -1.965263 -1.592933 0.248890 13 1 0 2.654334 -0.932584 -1.216419 14 1 0 0.081866 -0.799267 1.222351 15 1 0 -0.200511 1.248580 -1.010900 16 1 0 0.329416 -1.126238 -0.483256 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5519404 1.5415378 1.4527496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3644619073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690967959 A.U. after 11 cycles Convg = 0.2093D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172924 -0.000317498 -0.000382043 2 6 -0.000312559 0.000327616 0.000266955 3 6 0.000367636 0.000112445 -0.000078812 4 6 -0.000324427 -0.000207767 0.000084071 5 6 0.000145702 0.000059687 -0.000251362 6 6 0.000051038 0.000014221 0.000376655 7 1 0.000015736 0.000025706 0.000124782 8 1 -0.000034895 -0.000110061 0.000028404 9 1 -0.000011217 0.000010985 0.000048093 10 1 -0.000056645 0.000018266 0.000002151 11 1 -0.000083590 0.000021174 -0.000102138 12 1 -0.000019999 0.000034764 -0.000004641 13 1 0.000023659 -0.000012119 -0.000069321 14 1 0.000035761 0.000072819 -0.000010221 15 1 -0.000036427 -0.000026931 0.000020536 16 1 0.000067303 -0.000023307 -0.000053111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382043 RMS 0.000156384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360031 RMS 0.000086454 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 5 6 7 DE= -7.51D-05 DEPred=-7.86D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9874D-01 Trust test= 9.54D-01 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00227 0.00338 0.01275 0.01689 Eigenvalues --- 0.02682 0.02690 0.02700 0.03782 0.03975 Eigenvalues --- 0.04050 0.05146 0.05314 0.08954 0.09690 Eigenvalues --- 0.12587 0.13104 0.14881 0.15996 0.16000 Eigenvalues --- 0.16033 0.16035 0.16288 0.20480 0.21949 Eigenvalues --- 0.22238 0.25545 0.27996 0.28858 0.32820 Eigenvalues --- 0.36715 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37374 0.38085 Eigenvalues --- 0.54231 0.58985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.18484328D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92759 0.05230 0.02090 -0.00079 Iteration 1 RMS(Cart)= 0.00756202 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91606 0.00027 -0.00018 0.00117 0.00099 2.91705 R2 2.85976 -0.00014 -0.00032 -0.00010 -0.00042 2.85933 R3 2.05579 -0.00009 0.00016 -0.00034 -0.00018 2.05560 R4 2.05345 -0.00004 0.00005 -0.00009 -0.00004 2.05341 R5 2.85357 -0.00019 -0.00043 -0.00008 -0.00051 2.85306 R6 2.05216 -0.00004 0.00021 -0.00033 -0.00012 2.05204 R7 2.04811 0.00002 0.00010 -0.00001 0.00009 2.04821 R8 2.48750 -0.00036 -0.00018 -0.00058 -0.00077 2.48674 R9 2.03518 -0.00003 0.00011 -0.00020 -0.00010 2.03509 R10 2.02839 -0.00001 0.00003 -0.00005 -0.00002 2.02836 R11 2.03077 -0.00002 0.00003 -0.00006 -0.00003 2.03074 R12 2.48813 -0.00028 -0.00012 -0.00054 -0.00066 2.48746 R13 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R14 2.02697 0.00002 0.00007 -0.00003 0.00003 2.02700 R15 2.03474 0.00006 0.00005 0.00013 0.00018 2.03492 A1 2.01025 -0.00012 0.00011 -0.00063 -0.00053 2.00972 A2 1.90449 -0.00007 -0.00008 -0.00115 -0.00122 1.90327 A3 1.89485 0.00010 0.00027 0.00062 0.00090 1.89576 A4 1.89313 0.00007 -0.00013 -0.00007 -0.00020 1.89293 A5 1.89828 0.00002 0.00022 0.00019 0.00041 1.89869 A6 1.85686 0.00001 -0.00044 0.00119 0.00075 1.85761 A7 1.93477 0.00002 0.00054 -0.00071 -0.00017 1.93460 A8 1.90258 0.00006 -0.00008 0.00079 0.00070 1.90329 A9 1.91342 -0.00005 0.00003 -0.00065 -0.00062 1.91280 A10 1.91097 -0.00005 -0.00040 0.00033 -0.00007 1.91090 A11 1.91814 0.00000 0.00020 -0.00054 -0.00034 1.91781 A12 1.88314 0.00003 -0.00032 0.00084 0.00052 1.88366 A13 2.17756 -0.00005 0.00047 -0.00066 -0.00019 2.17737 A14 2.01722 -0.00009 -0.00042 -0.00015 -0.00057 2.01665 A15 2.08826 0.00014 -0.00004 0.00085 0.00081 2.08907 A16 2.12659 0.00001 0.00013 -0.00005 0.00007 2.12666 A17 2.12608 0.00001 0.00030 -0.00027 0.00003 2.12611 A18 2.03051 -0.00002 -0.00043 0.00033 -0.00010 2.03041 A19 2.11500 0.00003 0.00024 -0.00011 0.00014 2.11514 A20 2.14380 -0.00004 0.00018 -0.00038 -0.00019 2.14361 A21 2.02438 0.00001 -0.00043 0.00049 0.00006 2.02443 A22 2.21341 -0.00006 0.00011 -0.00005 0.00006 2.21346 A23 1.99542 -0.00004 -0.00013 -0.00038 -0.00050 1.99492 A24 2.07435 0.00010 0.00001 0.00043 0.00045 2.07480 D1 -3.11506 0.00002 0.00040 -0.00033 0.00007 -3.11500 D2 -1.01039 0.00001 0.00018 0.00015 0.00033 -1.01006 D3 1.04739 0.00004 -0.00023 0.00125 0.00101 1.04840 D4 -0.98159 -0.00003 0.00024 -0.00176 -0.00152 -0.98311 D5 1.12308 -0.00004 0.00003 -0.00128 -0.00125 1.12183 D6 -3.10233 -0.00001 -0.00039 -0.00018 -0.00057 -3.10289 D7 1.03535 0.00000 -0.00017 -0.00062 -0.00079 1.03456 D8 3.14002 -0.00001 -0.00039 -0.00014 -0.00053 3.13950 D9 -1.08539 0.00002 -0.00080 0.00096 0.00016 -1.08523 D10 0.00775 -0.00007 0.00010 -0.01239 -0.01229 -0.00454 D11 -3.13043 -0.00012 -0.00084 -0.01360 -0.01444 3.13832 D12 -2.13181 0.00006 0.00022 -0.01039 -0.01017 -2.14198 D13 1.01320 0.00001 -0.00071 -0.01161 -0.01232 1.00088 D14 2.13868 0.00000 0.00070 -0.01187 -0.01117 2.12751 D15 -0.99950 -0.00005 -0.00023 -0.01308 -0.01331 -1.01281 D16 -1.99022 0.00000 -0.00031 -0.00768 -0.00798 -1.99820 D17 1.13314 0.00005 0.00012 -0.00464 -0.00452 1.12862 D18 2.19327 -0.00005 -0.00028 -0.00842 -0.00871 2.18456 D19 -0.96656 0.00000 0.00015 -0.00539 -0.00524 -0.97180 D20 0.12774 -0.00006 0.00022 -0.00932 -0.00910 0.11864 D21 -3.03209 -0.00001 0.00065 -0.00629 -0.00564 -3.03772 D22 3.12547 0.00007 0.00064 0.00241 0.00305 3.12853 D23 -0.01948 0.00008 0.00079 0.00282 0.00361 -0.01587 D24 0.00280 0.00002 0.00020 -0.00073 -0.00053 0.00227 D25 3.14103 0.00004 0.00034 -0.00032 0.00002 3.14105 D26 -3.13881 -0.00008 -0.00085 -0.00162 -0.00247 -3.14128 D27 -0.00078 -0.00003 0.00012 -0.00035 -0.00024 -0.00101 D28 0.00102 0.00000 -0.00027 -0.00065 -0.00092 0.00010 D29 3.13906 0.00005 0.00070 0.00061 0.00131 3.14037 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.034191 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-2.945447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287440 0.860514 0.517460 2 6 0 -2.223278 1.922540 1.635850 3 6 0 -1.940422 3.290215 1.062371 4 6 0 -0.845790 3.985585 1.285746 5 6 0 -2.817161 -0.936380 2.220419 6 6 0 -2.602742 -0.544486 0.982230 7 1 0 -3.037171 1.158244 -0.212280 8 1 0 -2.704574 3.690617 0.417769 9 1 0 -0.687801 4.950778 0.843534 10 1 0 -3.034484 -1.962425 2.448988 11 1 0 -2.647273 -1.273485 0.190933 12 1 0 -2.787229 -0.264749 3.056231 13 1 0 -0.062005 3.619170 1.923109 14 1 0 -3.172511 1.939995 2.162934 15 1 0 -1.335509 0.850452 -0.006432 16 1 0 -1.451251 1.654497 2.347811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543636 0.000000 3 C 2.514119 1.509775 0.000000 4 C 3.526285 2.505234 1.315924 0.000000 5 C 2.531699 2.977892 4.469211 5.383833 0.000000 6 C 1.513094 2.580199 3.892303 4.868320 1.316308 7 H 1.087778 2.159203 2.715308 3.878156 3.217744 8 H 2.862415 2.200333 1.076922 2.072551 4.967024 9 H 4.404024 3.486500 2.091511 1.073364 6.410040 10 H 3.501123 4.051198 5.541652 6.443783 1.073426 11 H 2.188619 3.533006 4.699617 5.665843 2.064295 12 H 2.821589 2.668287 4.162971 4.996913 1.072645 13 H 3.812951 2.762638 2.092255 1.074621 5.332196 14 H 2.157826 1.085894 2.133629 3.219864 2.898812 15 H 1.086617 2.152812 2.731429 3.426166 3.216663 16 H 2.163286 1.083864 2.137105 2.632211 2.931652 6 7 8 9 10 6 C 0.000000 7 H 2.124823 0.000000 8 H 4.273767 2.630684 0.000000 9 H 5.821010 4.584496 2.415917 0.000000 10 H 2.085266 4.101333 6.015944 7.475078 0.000000 11 H 1.076835 2.495578 4.969613 6.557963 2.392359 12 H 2.100897 3.573590 4.755337 6.041965 1.819886 13 H 4.967558 4.412217 3.042092 1.824906 6.345580 14 H 2.809154 2.504215 2.515799 4.120608 3.915324 15 H 2.128187 1.741483 3.181324 4.237292 4.102180 16 H 2.833067 3.052127 3.072730 3.702860 3.949556 11 12 13 14 15 11 H 0.000000 12 H 3.040899 0.000000 13 H 5.798459 4.878077 0.000000 14 H 3.806720 2.409838 3.542935 0.000000 15 H 2.504154 3.568062 3.607041 3.044311 0.000000 16 H 3.828273 2.443399 2.443423 1.754544 2.490452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531063 0.816520 -0.076410 2 6 0 0.403802 -0.357233 0.285730 3 6 0 1.834250 0.111476 0.402131 4 6 0 2.812140 -0.258107 -0.397115 5 6 0 -2.536854 -0.726553 -0.004082 6 6 0 -1.997981 0.461069 -0.182511 7 1 0 -0.419950 1.601671 0.668205 8 1 0 2.031274 0.808076 1.199434 9 1 0 3.811887 0.114137 -0.278579 10 1 0 -3.595058 -0.877325 -0.102640 11 1 0 -2.637912 1.290263 -0.432512 12 1 0 -1.959442 -1.595456 0.245256 13 1 0 2.653971 -0.951302 -1.202891 14 1 0 0.084912 -0.785634 1.231218 15 1 0 -0.204597 1.241086 -1.021873 16 1 0 0.329149 -1.128550 -0.472067 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5417154 1.5423940 1.4525782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3811283922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690970209 A.U. after 9 cycles Convg = 0.9688D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040779 -0.000060950 -0.000012941 2 6 0.000112703 0.000004828 -0.000039454 3 6 -0.000146357 -0.000008957 0.000110018 4 6 0.000129863 0.000090445 0.000013942 5 6 -0.000029976 -0.000055692 0.000154898 6 6 -0.000075754 0.000032966 -0.000199625 7 1 0.000037538 -0.000026823 0.000009144 8 1 0.000001033 -0.000032145 -0.000037791 9 1 0.000020992 0.000005394 0.000003045 10 1 0.000034632 0.000003623 0.000019132 11 1 0.000008228 -0.000012523 0.000002038 12 1 -0.000019693 0.000005398 0.000003791 13 1 0.000006469 0.000010290 -0.000019771 14 1 -0.000007373 -0.000052123 -0.000039807 15 1 -0.000026854 0.000051420 0.000027460 16 1 -0.000004673 0.000044850 0.000005922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199625 RMS 0.000059829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000186475 RMS 0.000044220 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 5 6 7 8 DE= -2.25D-06 DEPred=-2.95D-06 R= 7.64D-01 SS= 1.41D+00 RLast= 3.56D-02 DXNew= 4.0363D+00 1.0670D-01 Trust test= 7.64D-01 RLast= 3.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00215 0.00368 0.01365 0.01703 Eigenvalues --- 0.02638 0.02687 0.02767 0.03739 0.04005 Eigenvalues --- 0.04198 0.05131 0.05314 0.08956 0.09633 Eigenvalues --- 0.12722 0.13639 0.14975 0.15849 0.15999 Eigenvalues --- 0.16009 0.16035 0.16262 0.20704 0.21953 Eigenvalues --- 0.22315 0.25195 0.27792 0.28704 0.32934 Eigenvalues --- 0.36539 0.37184 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37337 0.38096 Eigenvalues --- 0.54226 0.62575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.52211332D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80227 0.18701 0.01044 -0.00200 0.00228 Iteration 1 RMS(Cart)= 0.00162263 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91705 0.00004 -0.00021 0.00043 0.00022 2.91726 R2 2.85933 0.00004 0.00005 0.00000 0.00005 2.85939 R3 2.05560 -0.00004 0.00006 -0.00016 -0.00010 2.05550 R4 2.05341 -0.00004 0.00002 -0.00011 -0.00009 2.05332 R5 2.85306 0.00003 0.00007 -0.00003 0.00003 2.85309 R6 2.05204 -0.00001 0.00005 -0.00009 -0.00004 2.05200 R7 2.04821 -0.00001 -0.00001 0.00000 -0.00001 2.04819 R8 2.48674 0.00019 0.00012 0.00010 0.00022 2.48696 R9 2.03509 0.00001 0.00003 -0.00001 0.00002 2.03510 R10 2.02836 0.00001 0.00001 0.00000 0.00001 2.02838 R11 2.03074 -0.00001 0.00001 -0.00003 -0.00002 2.03072 R12 2.48746 0.00018 0.00010 0.00013 0.00023 2.48770 R13 2.02848 -0.00001 0.00000 -0.00002 -0.00001 2.02847 R14 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R15 2.03492 0.00001 -0.00003 0.00007 0.00003 2.03496 A1 2.00972 0.00001 0.00012 -0.00012 0.00000 2.00972 A2 1.90327 0.00003 0.00023 -0.00015 0.00008 1.90335 A3 1.89576 -0.00005 -0.00015 -0.00012 -0.00027 1.89549 A4 1.89293 -0.00003 0.00002 -0.00013 -0.00011 1.89282 A5 1.89869 0.00005 -0.00007 0.00047 0.00040 1.89909 A6 1.85761 0.00000 -0.00017 0.00006 -0.00011 1.85750 A7 1.93460 0.00011 0.00009 0.00037 0.00046 1.93506 A8 1.90329 -0.00010 -0.00015 -0.00048 -0.00062 1.90267 A9 1.91280 0.00002 0.00012 0.00019 0.00031 1.91312 A10 1.91090 0.00000 -0.00003 -0.00008 -0.00010 1.91079 A11 1.91781 -0.00006 0.00008 -0.00016 -0.00008 1.91773 A12 1.88366 0.00002 -0.00013 0.00014 0.00001 1.88367 A13 2.17737 0.00005 0.00008 0.00009 0.00017 2.17755 A14 2.01665 -0.00005 0.00007 -0.00036 -0.00028 2.01637 A15 2.08907 0.00000 -0.00017 0.00026 0.00009 2.08916 A16 2.12666 0.00002 0.00000 0.00011 0.00010 2.12677 A17 2.12611 0.00001 0.00002 0.00004 0.00006 2.12616 A18 2.03041 -0.00002 -0.00002 -0.00014 -0.00016 2.03025 A19 2.11514 0.00002 -0.00001 0.00015 0.00014 2.11528 A20 2.14361 -0.00001 0.00006 -0.00011 -0.00005 2.14356 A21 2.02443 -0.00001 -0.00005 -0.00004 -0.00009 2.02434 A22 2.21346 -0.00004 0.00001 -0.00017 -0.00016 2.21330 A23 1.99492 0.00003 0.00008 0.00000 0.00008 1.99500 A24 2.07480 0.00001 -0.00009 0.00017 0.00008 2.07488 D1 -3.11500 0.00002 0.00032 0.00212 0.00244 -3.11256 D2 -1.01006 0.00003 0.00025 0.00195 0.00220 -1.00786 D3 1.04840 0.00001 0.00008 0.00195 0.00203 1.05043 D4 -0.98311 0.00001 0.00060 0.00176 0.00236 -0.98075 D5 1.12183 0.00002 0.00053 0.00158 0.00212 1.12395 D6 -3.10289 0.00000 0.00036 0.00159 0.00195 -3.10094 D7 1.03456 0.00000 0.00044 0.00168 0.00212 1.03668 D8 3.13950 0.00000 0.00037 0.00151 0.00188 3.14138 D9 -1.08523 -0.00002 0.00021 0.00151 0.00171 -1.08351 D10 -0.00454 0.00001 0.00284 -0.00247 0.00036 -0.00418 D11 3.13832 0.00003 0.00293 -0.00157 0.00136 3.13968 D12 -2.14198 -0.00001 0.00244 -0.00210 0.00034 -2.14164 D13 1.00088 0.00001 0.00254 -0.00120 0.00134 1.00222 D14 2.12751 -0.00002 0.00267 -0.00235 0.00032 2.12783 D15 -1.01281 0.00000 0.00277 -0.00145 0.00131 -1.01150 D16 -1.99820 -0.00002 0.00133 -0.00140 -0.00007 -1.99828 D17 1.12862 -0.00005 0.00065 -0.00205 -0.00140 1.12722 D18 2.18456 0.00003 0.00147 -0.00099 0.00047 2.18504 D19 -0.97180 0.00000 0.00079 -0.00165 -0.00086 -0.97265 D20 0.11864 0.00004 0.00159 -0.00103 0.00057 0.11920 D21 -3.03772 0.00001 0.00092 -0.00168 -0.00076 -3.03848 D22 3.12853 -0.00002 -0.00057 -0.00007 -0.00064 3.12789 D23 -0.01587 0.00000 -0.00063 0.00053 -0.00010 -0.01598 D24 0.00227 0.00001 0.00013 0.00061 0.00074 0.00301 D25 3.14105 0.00003 0.00007 0.00121 0.00128 -3.14085 D26 -3.14128 0.00004 0.00018 0.00113 0.00131 -3.13997 D27 -0.00101 0.00002 0.00009 0.00019 0.00028 -0.00074 D28 0.00010 0.00003 0.00015 0.00083 0.00098 0.00108 D29 3.14037 0.00001 0.00005 -0.00011 -0.00005 3.14031 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004702 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-3.972184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286584 0.860109 0.517476 2 6 0 -2.221647 1.921997 1.636110 3 6 0 -1.940661 3.290312 1.063193 4 6 0 -0.846310 3.986679 1.285535 5 6 0 -2.818931 -0.936273 2.220204 6 6 0 -2.603425 -0.544663 0.981982 7 1 0 -3.035827 1.158562 -0.212389 8 1 0 -2.705562 3.689718 0.418848 9 1 0 -0.689502 4.952052 0.843279 10 1 0 -3.036153 -1.962274 2.449034 11 1 0 -2.647198 -1.273829 0.190771 12 1 0 -2.789718 -0.264375 3.055840 13 1 0 -0.061329 3.620743 1.921680 14 1 0 -3.170447 1.938287 2.163966 15 1 0 -1.334581 0.849598 -0.006173 16 1 0 -1.448766 1.654440 2.347316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543750 0.000000 3 C 2.514629 1.509792 0.000000 4 C 3.527002 2.505467 1.316042 0.000000 5 C 2.531731 2.977856 4.469235 5.385192 0.000000 6 C 1.513122 2.580320 3.892671 4.869565 1.316432 7 H 1.087723 2.159321 2.714932 3.877628 3.217590 8 H 2.862160 2.200167 1.076931 2.072716 4.965635 9 H 4.404636 3.486729 2.091683 1.073371 6.411144 10 H 3.501230 4.051152 5.541690 6.445090 1.073418 11 H 2.188714 3.533186 4.700181 5.666979 2.064469 12 H 2.821506 2.668064 4.162613 4.998227 1.072655 13 H 3.813745 2.763016 2.092384 1.074608 5.334780 14 H 2.157454 1.085873 2.133553 3.220118 2.896519 15 H 1.086568 2.152677 2.732757 3.427564 3.217045 16 H 2.163612 1.083858 2.137057 2.632427 2.933480 6 7 8 9 10 6 C 0.000000 7 H 2.124728 0.000000 8 H 4.272884 2.629503 0.000000 9 H 5.822046 4.583692 2.416221 0.000000 10 H 2.085453 4.101560 6.014646 7.476171 0.000000 11 H 1.076853 2.496016 4.969127 6.558958 2.392696 12 H 2.100989 3.573044 4.753489 6.042966 1.819837 13 H 4.969496 4.411827 3.042241 1.824810 6.348052 14 H 2.807782 2.504627 2.515763 4.120932 3.913269 15 H 2.128469 1.741327 3.182219 4.238848 4.102440 16 H 2.834331 3.052335 3.072603 3.703087 3.951046 11 12 13 14 15 11 H 0.000000 12 H 3.041041 0.000000 13 H 5.799965 4.881042 0.000000 14 H 3.805913 2.406681 3.543441 0.000000 15 H 2.504135 3.568512 3.607912 3.043871 0.000000 16 H 3.829058 2.445814 2.443869 1.754529 2.489924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531254 0.816526 -0.076369 2 6 0 0.403777 -0.357939 0.283512 3 6 0 1.834143 0.110359 0.402783 4 6 0 2.813129 -0.257003 -0.396340 5 6 0 -2.537189 -0.726402 -0.003847 6 6 0 -1.998354 0.461467 -0.181665 7 1 0 -0.419486 1.600689 0.669109 8 1 0 2.029780 0.805741 1.201500 9 1 0 3.812628 0.115338 -0.275972 10 1 0 -3.595311 -0.877424 -0.102825 11 1 0 -2.638272 1.290785 -0.431366 12 1 0 -1.959671 -1.595355 0.245113 13 1 0 2.656073 -0.948027 -1.204178 14 1 0 0.083767 -0.788439 1.227642 15 1 0 -0.205123 1.242219 -1.021384 16 1 0 0.330102 -1.127571 -0.476084 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490461 1.5419279 1.4521199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3688568445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690970545 A.U. after 8 cycles Convg = 0.7404D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034284 0.000034968 0.000014103 2 6 0.000024923 -0.000004936 0.000005552 3 6 0.000007679 -0.000032111 -0.000027802 4 6 0.000016607 -0.000001183 -0.000020750 5 6 0.000003628 -0.000004164 0.000019973 6 6 0.000038884 -0.000016244 -0.000026788 7 1 0.000004112 0.000010035 -0.000006088 8 1 -0.000007897 0.000020586 0.000012355 9 1 -0.000006919 0.000003301 0.000005450 10 1 -0.000009993 0.000003976 -0.000005478 11 1 -0.000005634 0.000001921 0.000016211 12 1 0.000000816 -0.000001468 -0.000005225 13 1 -0.000009032 0.000004692 0.000014591 14 1 -0.000010992 -0.000004442 0.000002032 15 1 -0.000001635 -0.000012172 0.000005270 16 1 -0.000010263 -0.000002759 -0.000003406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038884 RMS 0.000015060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021257 RMS 0.000007515 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -3.35D-07 DEPred=-3.97D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 7.48D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00220 0.00360 0.01453 0.01727 Eigenvalues --- 0.02637 0.02717 0.02994 0.03834 0.04051 Eigenvalues --- 0.04176 0.05130 0.05314 0.08941 0.09629 Eigenvalues --- 0.12559 0.13867 0.15069 0.15948 0.15999 Eigenvalues --- 0.16009 0.16045 0.16406 0.20704 0.21938 Eigenvalues --- 0.22237 0.25108 0.28037 0.28819 0.32946 Eigenvalues --- 0.36516 0.37158 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37238 0.37297 0.37363 0.38097 Eigenvalues --- 0.54211 0.60966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30494694D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80444 0.15659 0.03749 0.00223 -0.00075 Iteration 1 RMS(Cart)= 0.00016720 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91726 -0.00002 -0.00008 0.00003 -0.00005 2.91721 R2 2.85939 0.00001 0.00000 0.00003 0.00003 2.85942 R3 2.05550 0.00000 0.00003 -0.00003 0.00000 2.05550 R4 2.05332 0.00000 0.00002 -0.00004 -0.00001 2.05330 R5 2.85309 0.00000 0.00001 0.00001 0.00001 2.85310 R6 2.05200 0.00001 0.00002 0.00001 0.00002 2.05202 R7 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04817 R8 2.48696 0.00000 -0.00002 0.00004 0.00002 2.48698 R9 2.03510 0.00001 0.00000 0.00001 0.00001 2.03512 R10 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R11 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03071 R12 2.48770 0.00001 -0.00002 0.00006 0.00003 2.48773 R13 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R14 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R15 2.03496 -0.00001 -0.00001 -0.00002 -0.00003 2.03493 A1 2.00972 0.00000 0.00003 -0.00002 0.00001 2.00973 A2 1.90335 0.00000 0.00003 0.00002 0.00005 1.90340 A3 1.89549 0.00001 0.00002 -0.00006 -0.00005 1.89544 A4 1.89282 0.00001 0.00002 0.00010 0.00012 1.89294 A5 1.89909 -0.00001 -0.00010 -0.00003 -0.00013 1.89896 A6 1.85750 0.00000 -0.00001 0.00000 -0.00001 1.85749 A7 1.93506 -0.00001 -0.00008 0.00006 -0.00002 1.93504 A8 1.90267 0.00000 0.00009 -0.00018 -0.00009 1.90258 A9 1.91312 0.00000 -0.00003 0.00007 0.00003 1.91315 A10 1.91079 0.00001 0.00002 0.00000 0.00002 1.91081 A11 1.91773 0.00001 0.00003 0.00003 0.00005 1.91778 A12 1.88367 0.00000 -0.00002 0.00002 0.00000 1.88367 A13 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A14 2.01637 0.00001 0.00007 -0.00002 0.00005 2.01642 A15 2.08916 -0.00001 -0.00005 0.00000 -0.00005 2.08910 A16 2.12677 0.00000 -0.00002 0.00001 -0.00001 2.12675 A17 2.12616 0.00000 -0.00001 0.00000 -0.00001 2.12615 A18 2.03025 0.00000 0.00003 -0.00001 0.00002 2.03028 A19 2.11528 0.00000 -0.00003 0.00002 -0.00002 2.11527 A20 2.14356 0.00000 0.00002 -0.00003 -0.00001 2.14355 A21 2.02434 0.00000 0.00001 0.00001 0.00002 2.02437 A22 2.21330 -0.00001 0.00004 -0.00008 -0.00004 2.21326 A23 1.99500 0.00001 0.00000 0.00008 0.00008 1.99508 A24 2.07488 -0.00001 -0.00004 0.00000 -0.00004 2.07484 D1 -3.11256 -0.00001 -0.00037 0.00026 -0.00011 -3.11267 D2 -1.00786 -0.00001 -0.00033 0.00018 -0.00016 -1.00802 D3 1.05043 -0.00001 -0.00033 0.00014 -0.00019 1.05025 D4 -0.98075 0.00000 -0.00029 0.00039 0.00009 -0.98066 D5 1.12395 0.00000 -0.00026 0.00031 0.00005 1.12400 D6 -3.10094 0.00000 -0.00025 0.00027 0.00002 -3.10093 D7 1.03668 0.00000 -0.00028 0.00036 0.00008 1.03676 D8 3.14138 0.00000 -0.00025 0.00028 0.00004 3.14142 D9 -1.08351 0.00000 -0.00024 0.00025 0.00001 -1.08351 D10 -0.00418 0.00000 0.00034 -0.00001 0.00033 -0.00385 D11 3.13968 0.00000 0.00018 -0.00007 0.00011 3.13979 D12 -2.14164 0.00000 0.00026 -0.00010 0.00016 -2.14148 D13 1.00222 -0.00001 0.00010 -0.00016 -0.00006 1.00216 D14 2.12783 0.00000 0.00032 -0.00014 0.00018 2.12801 D15 -1.01150 0.00000 0.00015 -0.00020 -0.00004 -1.01154 D16 -1.99828 -0.00001 0.00048 -0.00056 -0.00008 -1.99836 D17 1.12722 0.00001 0.00059 -0.00002 0.00057 1.12779 D18 2.18504 0.00000 0.00041 -0.00038 0.00003 2.18506 D19 -0.97265 0.00001 0.00052 0.00017 0.00068 -0.97197 D20 0.11920 -0.00001 0.00041 -0.00042 -0.00002 0.11919 D21 -3.03848 0.00000 0.00051 0.00012 0.00064 -3.03785 D22 3.12789 0.00001 -0.00001 0.00058 0.00057 3.12845 D23 -0.01598 -0.00001 -0.00013 0.00002 -0.00011 -0.01609 D24 0.00301 0.00000 -0.00012 0.00001 -0.00011 0.00290 D25 -3.14085 -0.00002 -0.00024 -0.00054 -0.00079 3.14155 D26 -3.13997 -0.00001 -0.00021 -0.00010 -0.00030 -3.14028 D27 -0.00074 -0.00001 -0.00003 -0.00004 -0.00007 -0.00081 D28 0.00108 0.00000 -0.00014 0.00002 -0.00013 0.00095 D29 3.14031 0.00000 0.00003 0.00008 0.00010 3.14042 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.114296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0866 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5098 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0859 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0839 -DE/DX = 0.0 ! ! R8 R(3,4) 1.316 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0727 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1486 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.054 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.6034 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4507 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.8098 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.4268 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.871 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.0147 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.6135 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.4804 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.8777 -DE/DX = 0.0 ! ! A12 A(14,2,16) 107.9264 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7643 -DE/DX = 0.0 ! ! A14 A(2,3,8) 115.5295 -DE/DX = 0.0 ! ! A15 A(4,3,8) 119.6998 -DE/DX = 0.0 ! ! A16 A(3,4,9) 121.8547 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8202 -DE/DX = 0.0 ! ! A18 A(9,4,13) 116.325 -DE/DX = 0.0 ! ! A19 A(6,5,10) 121.1968 -DE/DX = 0.0 ! ! A20 A(6,5,12) 122.817 -DE/DX = 0.0 ! ! A21 A(10,5,12) 115.9862 -DE/DX = 0.0 ! ! A22 A(1,6,5) 126.8128 -DE/DX = 0.0 ! ! A23 A(1,6,11) 114.3051 -DE/DX = 0.0 ! ! A24 A(5,6,11) 118.8819 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.3365 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -57.7461 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 60.1854 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -56.1929 -DE/DX = 0.0 ! ! D5 D(7,1,2,14) 64.3975 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -177.6711 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 59.3973 -DE/DX = 0.0 ! ! D8 D(15,1,2,14) 179.9877 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -62.0808 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.2393 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 179.8903 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -122.7068 -DE/DX = 0.0 ! ! D13 D(7,1,6,11) 57.4228 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 121.9159 -DE/DX = 0.0 ! ! D15 D(15,1,6,11) -57.9544 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -114.4929 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 64.5849 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 125.1933 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -55.7289 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) 6.8299 -DE/DX = 0.0 ! ! D21 D(16,2,3,8) -174.0923 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) 179.2147 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -0.9154 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 0.1727 -DE/DX = 0.0 ! ! D25 D(8,3,4,13) 180.0426 -DE/DX = 0.0 ! ! D26 D(10,5,6,1) -179.9073 -DE/DX = 0.0 ! ! D27 D(10,5,6,11) -0.0422 -DE/DX = 0.0 ! ! D28 D(12,5,6,1) 0.0617 -DE/DX = 0.0 ! ! D29 D(12,5,6,11) 179.9267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286584 0.860109 0.517476 2 6 0 -2.221647 1.921997 1.636110 3 6 0 -1.940661 3.290312 1.063193 4 6 0 -0.846310 3.986679 1.285535 5 6 0 -2.818931 -0.936273 2.220204 6 6 0 -2.603425 -0.544663 0.981982 7 1 0 -3.035827 1.158562 -0.212389 8 1 0 -2.705562 3.689718 0.418848 9 1 0 -0.689502 4.952052 0.843279 10 1 0 -3.036153 -1.962274 2.449034 11 1 0 -2.647198 -1.273829 0.190771 12 1 0 -2.789718 -0.264375 3.055840 13 1 0 -0.061329 3.620743 1.921680 14 1 0 -3.170447 1.938287 2.163966 15 1 0 -1.334581 0.849598 -0.006173 16 1 0 -1.448766 1.654440 2.347316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543750 0.000000 3 C 2.514629 1.509792 0.000000 4 C 3.527002 2.505467 1.316042 0.000000 5 C 2.531731 2.977856 4.469235 5.385192 0.000000 6 C 1.513122 2.580320 3.892671 4.869565 1.316432 7 H 1.087723 2.159321 2.714932 3.877628 3.217590 8 H 2.862160 2.200167 1.076931 2.072716 4.965635 9 H 4.404636 3.486729 2.091683 1.073371 6.411144 10 H 3.501230 4.051152 5.541690 6.445090 1.073418 11 H 2.188714 3.533186 4.700181 5.666979 2.064469 12 H 2.821506 2.668064 4.162613 4.998227 1.072655 13 H 3.813745 2.763016 2.092384 1.074608 5.334780 14 H 2.157454 1.085873 2.133553 3.220118 2.896519 15 H 1.086568 2.152677 2.732757 3.427564 3.217045 16 H 2.163612 1.083858 2.137057 2.632427 2.933480 6 7 8 9 10 6 C 0.000000 7 H 2.124728 0.000000 8 H 4.272884 2.629503 0.000000 9 H 5.822046 4.583692 2.416221 0.000000 10 H 2.085453 4.101560 6.014646 7.476171 0.000000 11 H 1.076853 2.496016 4.969127 6.558958 2.392696 12 H 2.100989 3.573044 4.753489 6.042966 1.819837 13 H 4.969496 4.411827 3.042241 1.824810 6.348052 14 H 2.807782 2.504627 2.515763 4.120932 3.913269 15 H 2.128469 1.741327 3.182219 4.238848 4.102440 16 H 2.834331 3.052335 3.072603 3.703087 3.951046 11 12 13 14 15 11 H 0.000000 12 H 3.041041 0.000000 13 H 5.799965 4.881042 0.000000 14 H 3.805913 2.406681 3.543441 0.000000 15 H 2.504135 3.568512 3.607912 3.043871 0.000000 16 H 3.829058 2.445814 2.443869 1.754529 2.489924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531254 0.816526 -0.076369 2 6 0 0.403777 -0.357939 0.283512 3 6 0 1.834143 0.110359 0.402783 4 6 0 2.813129 -0.257003 -0.396340 5 6 0 -2.537189 -0.726402 -0.003847 6 6 0 -1.998354 0.461467 -0.181665 7 1 0 -0.419486 1.600689 0.669109 8 1 0 2.029780 0.805741 1.201500 9 1 0 3.812628 0.115338 -0.275972 10 1 0 -3.595311 -0.877424 -0.102825 11 1 0 -2.638272 1.290785 -0.431366 12 1 0 -1.959671 -1.595355 0.245113 13 1 0 2.656073 -0.948027 -1.204178 14 1 0 0.083767 -0.788439 1.227642 15 1 0 -0.205123 1.242219 -1.021384 16 1 0 0.330102 -1.127571 -0.476084 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490461 1.5419279 1.4521199 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59728 -0.56297 -0.50648 -0.50331 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51826 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11736 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62182 1.63100 1.67516 Alpha virt. eigenvalues -- 1.73414 1.76177 1.99737 2.08583 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454854 0.243091 -0.087218 0.000865 -0.070854 0.270206 2 C 0.243091 5.442567 0.281985 -0.080887 -0.004999 -0.065706 3 C -0.087218 0.281985 5.262771 0.545350 -0.000019 0.003910 4 C 0.000865 -0.080887 0.545350 5.195988 0.000000 -0.000027 5 C -0.070854 -0.004999 -0.000019 0.000000 5.208891 0.546107 6 C 0.270206 -0.065706 0.003910 -0.000027 0.546107 5.243212 7 H 0.384055 -0.044986 -0.000283 0.000221 0.001089 -0.049009 8 H -0.000212 -0.040230 0.398011 -0.041034 0.000000 -0.000039 9 H -0.000070 0.002644 -0.051230 0.395942 0.000000 0.000001 10 H 0.002538 0.000052 0.000000 0.000000 0.397239 -0.051175 11 H -0.041563 0.002252 -0.000037 0.000000 -0.044303 0.403689 12 H -0.002891 0.000925 0.000034 -0.000001 0.398957 -0.051096 13 H 0.000070 -0.001942 -0.054688 0.399760 0.000000 -0.000002 14 H -0.049079 0.385757 -0.046797 0.001045 0.000793 0.000402 15 H 0.381416 -0.043911 0.000280 0.000936 0.000888 -0.046826 16 H -0.042658 0.391865 -0.048447 0.001750 0.000925 -0.000168 7 8 9 10 11 12 1 C 0.384055 -0.000212 -0.000070 0.002538 -0.041563 -0.002891 2 C -0.044986 -0.040230 0.002644 0.000052 0.002252 0.000925 3 C -0.000283 0.398011 -0.051230 0.000000 -0.000037 0.000034 4 C 0.000221 -0.041034 0.395942 0.000000 0.000000 -0.000001 5 C 0.001089 0.000000 0.000000 0.397239 -0.044303 0.398957 6 C -0.049009 -0.000039 0.000001 -0.051175 0.403689 -0.051096 7 H 0.515730 0.001523 0.000000 -0.000052 -0.000781 0.000055 8 H 0.001523 0.459689 -0.002104 0.000000 0.000000 0.000000 9 H 0.000000 -0.002104 0.466399 0.000000 0.000000 0.000000 10 H -0.000052 0.000000 0.000000 0.465273 -0.002687 -0.022205 11 H -0.000781 0.000000 0.000000 -0.002687 0.461670 0.002226 12 H 0.000055 0.000000 0.000000 -0.022205 0.002226 0.464371 13 H 0.000004 0.002308 -0.021593 0.000000 0.000000 0.000000 14 H -0.001963 -0.000628 -0.000061 -0.000017 -0.000012 0.000507 15 H -0.027954 0.000202 -0.000011 -0.000050 -0.000702 0.000057 16 H 0.003087 0.002180 0.000056 -0.000016 -0.000008 0.000386 13 14 15 16 1 C 0.000070 -0.049079 0.381416 -0.042658 2 C -0.001942 0.385757 -0.043911 0.391865 3 C -0.054688 -0.046797 0.000280 -0.048447 4 C 0.399760 0.001045 0.000936 0.001750 5 C 0.000000 0.000793 0.000888 0.000925 6 C -0.000002 0.000402 -0.046826 -0.000168 7 H 0.000004 -0.001963 -0.027954 0.003087 8 H 0.002308 -0.000628 0.000202 0.002180 9 H -0.021593 -0.000061 -0.000011 0.000056 10 H 0.000000 -0.000017 -0.000050 -0.000016 11 H 0.000000 -0.000012 -0.000702 -0.000008 12 H 0.000000 0.000507 0.000057 0.000386 13 H 0.468385 0.000060 0.000070 0.002215 14 H 0.000060 0.505913 0.003377 -0.024288 15 H 0.000070 0.003377 0.503640 -0.002019 16 H 0.002215 -0.024288 -0.002019 0.493011 Mulliken atomic charges: 1 1 C -0.442548 2 C -0.468477 3 C -0.203620 4 C -0.419907 5 C -0.434713 6 C -0.203477 7 H 0.219266 8 H 0.220334 9 H 0.210028 10 H 0.211099 11 H 0.220257 12 H 0.208675 13 H 0.205355 14 H 0.224991 15 H 0.230609 16 H 0.222129 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007326 2 C -0.021357 3 C 0.016714 4 C -0.004524 5 C -0.014939 6 C 0.016780 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4147 YY= -38.1408 ZZ= -40.2048 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7793 ZZ= -1.2847 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5986 YYY= 0.0931 ZZZ= 0.7286 XYY= -4.5079 XXY= 2.5094 XXZ= -3.7637 XZZ= 4.2695 YZZ= 0.6311 YYZ= -0.0366 XYZ= 5.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0405 YYYY= -142.4363 ZZZZ= -81.5409 XXXY= 13.3038 XXXZ= -0.6519 YYYX= 0.3588 YYYZ= 1.4710 ZZZX= -1.0856 ZZZY= 1.8003 XXYY= -182.6133 XXZZ= -185.1285 YYZZ= -35.7206 XXYZ= 5.6835 YYXZ= -0.7681 ZZXY= -1.9124 N-N= 2.153688568445D+02 E-N=-9.689050750957D+02 KE= 2.312797277909D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\26-Nov-2012\0\\# opt hf/3-21g geom=connectivity\\Reac_guess_opt\\0,1\C,-2.2865841639,0. 860108785,0.5174764771\C,-2.221646723,1.9219974845,1.6361095394\C,-1.9 406605329,3.2903123646,1.0631926759\C,-0.8463095939,3.9866787452,1.285 5348939\C,-2.8189305968,-0.9362731912,2.2202038297\C,-2.6034252198,-0. 5446631246,0.9819819612\H,-3.035826577,1.1585624863,-0.2123888727\H,-2 .7055623819,3.689718386,0.4188484012\H,-0.6895024694,4.9520522283,0.84 32794696\H,-3.0361533005,-1.9622741985,2.44903394\H,-2.6471981967,-1.2 73828921,0.1907712945\H,-2.7897176198,-0.2643749795,3.055840052\H,-0.0 613290306,3.6207431903,1.9216795251\H,-3.1704467868,1.9382871263,2.163 9659244\H,-1.334580929,0.8495976573,-0.0061728087\H,-1.4487656079,1.65 44395508,2.3473164075\\Version=EM64L-G09RevC.01\State=1-A\HF=-231.6909 705\RMSD=7.404e-09\RMSF=1.506e-05\Dipole=-0.0308369,-0.0113351,-0.1116 173\Quadrupole=-0.7086085,0.2040732,0.5045354,0.3835496,0.6440562,-0.4 175828\PG=C01 [X(C6H10)]\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 35.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:32:20 2012.