Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64175/Gau-22443.inp -scrdir=/home/scan-user-1/run/64175/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22444. 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 22-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2785547.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; -------------------------- hexadiene app optimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.57432 -1.15155 0.90689 H 1.08963 -2.08635 0.98105 H -0.49548 -1.13135 0.90265 C 1.27194 0.00691 0.8183 H 2.34174 -0.01329 0.82253 C 0.53027 1.35232 0.71155 H -0.5256 1.17938 0.72241 H 0.79838 1.97411 1.54005 C 0.92239 2.05175 -0.60323 H 0.6904 1.41319 -1.42987 H 1.97187 2.26019 -0.59711 C 0.13793 3.3702 -0.73708 H -0.93169 3.35416 -0.76054 C 0.79768 4.55067 -0.82525 H 1.8672 4.57304 -0.80235 H 0.24717 5.46348 -0.91809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -180.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 60.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 57.7356 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -62.2644 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 177.7356 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.2644 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.7356 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 57.7356 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 177.7356 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 57.7356 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -62.2644 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 180.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574316 -1.151549 0.906887 2 1 0 1.089634 -2.086347 0.981053 3 1 0 -0.495485 -1.131348 0.902651 4 6 0 1.271943 0.006914 0.818299 5 1 0 2.341744 -0.013287 0.822535 6 6 0 0.530271 1.352324 0.711554 7 1 0 -0.525603 1.179376 0.722413 8 1 0 0.798383 1.974108 1.540047 9 6 0 0.922389 2.051746 -0.603228 10 1 0 0.690398 1.413194 -1.429867 11 1 0 1.971870 2.260194 -0.597108 12 6 0 0.137929 3.370195 -0.737076 13 1 0 -0.931693 3.354159 -0.760536 14 6 0 0.797678 4.550672 -0.825250 15 1 0 1.867199 4.573040 -0.802348 16 1 0 0.247172 5.463483 -0.918090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 2.584002 3.652510 2.317938 2.148263 3.107112 8 H 3.197004 4.109088 3.424066 2.148263 2.616587 9 C 3.558469 4.434156 3.796067 2.514809 2.883007 10 H 3.471571 4.268339 3.649884 2.714787 3.136097 11 H 3.981853 4.707585 4.454175 2.751463 2.705718 12 C 4.831068 5.799273 4.832578 3.875157 4.328642 13 H 5.034856 6.059538 4.803774 4.307294 4.955925 14 C 5.963683 6.884620 6.078097 4.855092 5.092058 15 H 6.112606 6.937764 6.405415 4.881632 4.888746 16 H 6.869950 7.830481 6.881747 5.817160 6.116537 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.483071 3.024347 1.070000 0.000000 11 H 2.148263 3.024348 2.454862 1.070000 1.747303 12 C 2.514809 2.714788 2.751462 1.540000 2.148263 13 H 2.883007 2.663406 3.192238 2.271265 2.616587 14 C 3.558469 3.938524 3.497615 2.511867 3.197004 15 H 3.801616 4.423501 3.658364 2.699859 3.429762 16 H 4.431423 4.652097 4.303720 3.492135 4.106483 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.107113 1.070000 0.000000 14 C 2.584002 1.355200 2.103938 0.000000 15 H 2.324293 2.107479 3.053066 1.070000 0.000000 16 H 3.652215 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964631 0.249151 -0.152789 2 1 0 -3.890092 -0.233908 -0.387470 3 1 0 -2.900628 1.317055 -0.172419 4 6 0 -1.873278 -0.486938 0.169221 5 1 0 -1.937281 -1.554842 0.188851 6 6 0 -0.541306 0.208305 0.506987 7 1 0 -0.664677 1.268843 0.436708 8 1 0 -0.245809 -0.051226 1.502087 9 6 0 0.542935 -0.249302 -0.486299 10 1 0 0.229568 -0.025268 -1.484553 11 1 0 0.694258 -1.303996 -0.388201 12 6 0 1.860398 0.488619 -0.184034 13 1 0 1.896762 1.556834 -0.233976 14 6 0 2.973865 -0.210306 0.144995 15 1 0 2.943650 -1.278636 0.196545 16 1 0 3.886353 0.307966 0.353947 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5574927 1.3625177 1.3353602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9869546357 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) = -231.684321187 A.U. after 11 cycles Convg = 0.5070D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.17809 -11.17788 -11.16604 -11.16582 -11.16076 Alpha occ. eigenvalues -- -11.16068 -1.09400 -1.04185 -0.97014 -0.85868 Alpha occ. eigenvalues -- -0.76810 -0.75478 -0.65812 -0.63466 -0.60922 Alpha occ. eigenvalues -- -0.56132 -0.55886 -0.52888 -0.50897 -0.49076 Alpha occ. eigenvalues -- -0.45770 -0.36153 -0.34608 Alpha virt. eigenvalues -- 0.17975 0.18575 0.28504 0.28783 0.30279 Alpha virt. eigenvalues -- 0.32270 0.33142 0.34440 0.37079 0.37634 Alpha virt. eigenvalues -- 0.38796 0.39033 0.43617 0.49958 0.51796 Alpha virt. eigenvalues -- 0.57691 0.58750 0.86388 0.91509 0.93896 Alpha virt. eigenvalues -- 0.95225 0.98272 0.99428 1.00046 1.02457 Alpha virt. eigenvalues -- 1.09256 1.09425 1.10234 1.10310 1.11936 Alpha virt. eigenvalues -- 1.19373 1.22433 1.27055 1.30754 1.33063 Alpha virt. eigenvalues -- 1.37105 1.38266 1.39303 1.40092 1.41175 Alpha virt. eigenvalues -- 1.43226 1.46795 1.62276 1.66764 1.73778 Alpha virt. eigenvalues -- 1.77067 1.78596 1.98947 2.14119 2.21478 Alpha virt. eigenvalues -- 2.51462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211682 0.393384 0.399666 0.536580 -0.038854 -0.083704 2 H 0.393384 0.465204 -0.019029 -0.051046 -0.001232 0.002671 3 H 0.399666 -0.019029 0.463969 -0.053858 0.002006 -0.002058 4 C 0.536580 -0.051046 -0.053858 5.283163 0.396850 0.281433 5 H -0.038854 -0.001232 0.002006 0.396850 0.447531 -0.031958 6 C -0.083704 0.002671 -0.002058 0.281433 -0.031958 5.461160 7 H 0.001060 0.000093 0.002149 -0.046240 0.001713 0.393834 8 H 0.000788 -0.000059 0.000095 -0.044845 0.000024 0.382347 9 C 0.001514 -0.000080 0.000080 -0.086929 -0.000386 0.225390 10 H 0.000821 -0.000010 0.000053 0.000750 0.000262 -0.048587 11 H 0.000122 0.000001 0.000002 -0.000279 0.001147 -0.045280 12 C -0.000076 0.000001 -0.000002 0.004837 -0.000025 -0.086348 13 H 0.000002 0.000000 0.000000 -0.000025 0.000000 -0.000493 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 0.001694 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000073 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000080 7 8 9 10 11 12 1 C 0.001060 0.000788 0.001514 0.000821 0.000122 -0.000076 2 H 0.000093 -0.000059 -0.000080 -0.000010 0.000001 0.000001 3 H 0.002149 0.000095 0.000080 0.000053 0.000002 -0.000002 4 C -0.046240 -0.044845 -0.086929 0.000750 -0.000279 0.004837 5 H 0.001713 0.000024 -0.000386 0.000262 0.001147 -0.000025 6 C 0.393834 0.382347 0.225390 -0.048587 -0.045280 -0.086348 7 H 0.491109 -0.021507 -0.045582 -0.000801 0.002968 -0.000719 8 H -0.021507 0.494438 -0.048098 0.003382 -0.001175 0.000949 9 C -0.045582 -0.048098 5.461686 0.382537 0.393310 0.281932 10 H -0.000801 0.003382 0.382537 0.494057 -0.021558 -0.044834 11 H 0.002968 -0.001175 0.393310 -0.021558 0.491389 -0.045925 12 C -0.000719 0.000949 0.281932 -0.044834 -0.045925 5.281634 13 H 0.001280 0.000218 -0.031967 0.000032 0.001710 0.397086 14 C 0.000150 0.000739 -0.083880 0.000763 0.001015 0.536454 15 H 0.000002 0.000046 -0.002018 0.000091 0.002116 -0.053062 16 H 0.000000 -0.000008 0.002706 -0.000060 0.000092 -0.051677 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000025 -0.000072 -0.000002 0.000001 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.000493 0.001694 0.000073 -0.000080 7 H 0.001280 0.000150 0.000002 0.000000 8 H 0.000218 0.000739 0.000046 -0.000008 9 C -0.031967 -0.083880 -0.002018 0.002706 10 H 0.000032 0.000763 0.000091 -0.000060 11 H 0.001710 0.001015 0.002116 0.000092 12 C 0.397086 0.536454 -0.053062 -0.051677 13 H 0.447258 -0.038911 0.001978 -0.001267 14 C -0.038911 5.212084 0.399505 0.393412 15 H 0.001978 0.399505 0.462970 -0.019033 16 H -0.001267 0.393412 -0.019033 0.466103 Mulliken atomic charges: 1 1 C -0.422986 2 H 0.210102 3 H 0.206929 4 C -0.220319 5 H 0.222921 6 C -0.450096 7 H 0.220491 8 H 0.232667 9 C -0.450218 10 H 0.233099 11 H 0.220344 12 C -0.220224 13 H 0.223101 14 C -0.422956 15 H 0.207334 16 H 0.209810 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005954 4 C 0.002601 6 C 0.003062 9 C 0.003225 12 C 0.002877 14 C -0.005812 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 914.0449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0029 Y= -0.0096 Z= 0.0019 Tot= 0.0102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4595 YY= -35.8118 ZZ= -42.2708 XY= 0.3221 XZ= 1.4889 YZ= -0.4809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2788 YY= 3.3689 ZZ= -3.0901 XY= 0.3221 XZ= 1.4889 YZ= -0.4809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0300 YYY= 0.0555 ZZZ= 0.0611 XYY= 0.0708 XXY= -0.0087 XXZ= -0.1826 XZZ= -0.0616 YZZ= -0.0892 YYZ= 0.0178 XYZ= -0.1766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.6223 YYYY= -96.1111 ZZZZ= -83.5649 XXXY= 9.9281 XXXZ= 33.2581 YYYX= -0.5503 YYYZ= -1.3444 ZZZX= 0.6408 ZZZY= -0.9130 XXYY= -183.5424 XXZZ= -220.2835 YYZZ= -33.9928 XXYZ= -0.2534 YYXZ= 0.5607 ZZXY= -0.1556 N-N= 2.119869546357D+02 E-N=-9.620324525932D+02 KE= 2.311157410909D+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 0.033354883 0.042109083 -0.004031836 2 1 -0.003313593 -0.004260541 -0.000107444 3 1 -0.002027312 -0.004767293 0.000717402 4 6 -0.047638483 -0.032213952 0.007062031 5 1 0.003193511 0.004352667 -0.000289863 6 6 0.025779331 -0.021586734 -0.008958972 7 1 -0.008852562 -0.002154605 0.002489549 8 1 0.000931113 0.007784088 0.007536540 9 6 -0.026421719 0.020732474 0.008271332 10 1 -0.000904447 -0.007727675 -0.007489182 11 1 0.008892275 0.002178694 -0.002460154 12 6 0.047688722 0.033570220 -0.006221223 13 1 -0.002978767 -0.004453168 0.000261303 14 6 -0.032901256 -0.042676252 0.003819905 15 1 0.001723590 0.004364131 -0.000659181 16 1 0.003474714 0.004748862 0.000059792 ------------------------------------------------------------------- Cartesian Forces: Max 0.047688722 RMS 0.018033509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042932096 RMS 0.009039513 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=-1.43204902D-02 EMin= 2.36824011D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03280390 RMS(Int)= 0.00093743 Iteration 2 RMS(Cart)= 0.00127479 RMS(Int)= 0.00012738 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00012738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00212 0.00000 0.00548 0.00548 2.02749 R2 2.02201 0.00193 0.00000 0.00500 0.00500 2.02701 R3 2.56096 -0.04292 0.00000 -0.07753 -0.07753 2.48342 R4 2.02201 0.00311 0.00000 0.00804 0.00804 2.03005 R5 2.91018 -0.01224 0.00000 -0.04087 -0.04087 2.86931 R6 2.02201 0.00911 0.00000 0.02356 0.02356 2.04557 R7 2.02201 0.01059 0.00000 0.02740 0.02740 2.04940 R8 2.91018 0.00828 0.00000 0.02766 0.02766 2.93784 R9 2.02201 0.01059 0.00000 0.02740 0.02740 2.04941 R10 2.02201 0.00913 0.00000 0.02362 0.02362 2.04563 R11 2.91018 -0.01223 0.00000 -0.04084 -0.04084 2.86934 R12 2.02201 0.00304 0.00000 0.00786 0.00786 2.02987 R13 2.56096 -0.04293 0.00000 -0.07755 -0.07755 2.48341 R14 2.02201 0.00180 0.00000 0.00466 0.00466 2.02666 R15 2.02201 0.00226 0.00000 0.00584 0.00584 2.02785 A1 2.09241 -0.00660 0.00000 -0.03786 -0.03787 2.05455 A2 2.09836 0.00340 0.00000 0.01951 0.01951 2.11787 A3 2.09241 0.00320 0.00000 0.01835 0.01835 2.11077 A4 2.09241 -0.00284 0.00000 -0.00556 -0.00562 2.08679 A5 2.09836 0.01463 0.00000 0.06242 0.06236 2.16072 A6 2.09241 -0.01178 0.00000 -0.05686 -0.05691 2.03550 A7 1.91063 -0.00366 0.00000 -0.01691 -0.01718 1.89345 A8 1.91063 -0.00075 0.00000 0.00512 0.00514 1.91577 A9 1.91063 0.00800 0.00000 0.03957 0.03943 1.95006 A10 1.91063 0.00011 0.00000 -0.01738 -0.01746 1.89317 A11 1.91063 -0.00025 0.00000 0.00592 0.00591 1.91655 A12 1.91063 -0.00344 0.00000 -0.01633 -0.01655 1.89409 A13 1.91063 -0.00339 0.00000 -0.01565 -0.01588 1.89475 A14 1.91063 -0.00025 0.00000 0.00550 0.00551 1.91615 A15 1.91063 0.00790 0.00000 0.03903 0.03889 1.94953 A16 1.91063 0.00014 0.00000 -0.01684 -0.01692 1.89371 A17 1.91063 -0.00069 0.00000 0.00585 0.00584 1.91648 A18 1.91063 -0.00371 0.00000 -0.01788 -0.01812 1.89251 A19 2.09241 -0.01188 0.00000 -0.05727 -0.05732 2.03510 A20 2.09836 0.01483 0.00000 0.06327 0.06321 2.16157 A21 2.09241 -0.00294 0.00000 -0.00600 -0.00606 2.08636 A22 2.09836 0.00224 0.00000 0.01285 0.01285 2.11121 A23 2.09241 0.00436 0.00000 0.02501 0.02501 2.11742 A24 2.09241 -0.00660 0.00000 -0.03786 -0.03786 2.05456 D1 0.00000 -0.00011 0.00000 0.00103 0.00120 0.00120 D2 3.14159 -0.00064 0.00000 -0.01930 -0.01947 3.12213 D3 3.14159 -0.00004 0.00000 0.00272 0.00288 -3.13871 D4 0.00000 -0.00058 0.00000 -0.01762 -0.01779 -0.01779 D5 0.00000 0.00215 0.00000 0.04142 0.04120 0.04120 D6 2.09440 -0.00041 0.00000 0.01291 0.01270 2.10710 D7 -2.09440 -0.00019 0.00000 0.02028 0.02037 -2.07403 D8 -3.14159 0.00161 0.00000 0.02108 0.02109 -3.12050 D9 -1.04720 -0.00095 0.00000 -0.00742 -0.00741 -1.05461 D10 1.04720 -0.00073 0.00000 -0.00006 0.00026 1.04745 D11 1.00768 -0.00173 0.00000 -0.01272 -0.01251 0.99516 D12 -1.08672 0.00033 0.00000 0.01413 0.01436 -1.07236 D13 3.10207 0.00019 0.00000 0.00876 0.00877 3.11084 D14 -1.08672 -0.00199 0.00000 -0.01987 -0.01990 -1.10662 D15 3.10207 0.00007 0.00000 0.00697 0.00697 3.10904 D16 1.00768 -0.00007 0.00000 0.00160 0.00138 1.00905 D17 3.10207 0.00013 0.00000 0.00779 0.00778 3.10985 D18 1.00768 0.00219 0.00000 0.03463 0.03465 1.04233 D19 -1.08672 0.00205 0.00000 0.02926 0.02906 -1.05766 D20 -1.04720 0.00066 0.00000 -0.00209 -0.00241 -1.04961 D21 2.09440 0.00014 0.00000 -0.02180 -0.02190 2.07249 D22 1.04720 0.00093 0.00000 0.00622 0.00621 1.05341 D23 -2.09440 0.00041 0.00000 -0.01349 -0.01327 -2.10767 D24 3.14159 -0.00160 0.00000 -0.02178 -0.02179 3.11981 D25 0.00000 -0.00212 0.00000 -0.04149 -0.04127 -0.04127 D26 0.00000 0.00054 0.00000 0.01655 0.01671 0.01671 D27 3.14159 0.00061 0.00000 0.01825 0.01841 -3.12319 D28 3.14159 0.00001 0.00000 -0.00316 -0.00332 3.13827 D29 0.00000 0.00008 0.00000 -0.00146 -0.00162 -0.00162 Item Value Threshold Converged? Maximum Force 0.042932 0.000450 NO RMS Force 0.009040 0.000300 NO Maximum Displacement 0.110586 0.001800 NO RMS Displacement 0.032562 0.001200 NO Predicted change in Energy=-7.537703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585324 -1.154212 0.912809 2 1 0 1.115433 -2.084570 0.980136 3 1 0 -0.486729 -1.189867 0.910887 4 6 0 1.223350 -0.008064 0.833354 5 1 0 2.297561 0.001771 0.834434 6 6 0 0.530651 1.337590 0.711551 7 1 0 -0.539321 1.177184 0.745706 8 1 0 0.809983 1.970782 1.546522 9 6 0 0.912607 2.064168 -0.608711 10 1 0 0.663148 1.417835 -1.443075 11 1 0 1.978218 2.253698 -0.627631 12 6 0 0.186532 3.390189 -0.750092 13 1 0 -0.886772 3.351346 -0.768196 14 6 0 0.794187 4.552860 -0.827400 15 1 0 1.864475 4.618417 -0.808345 16 1 0 0.239498 5.467748 -0.910014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072900 0.000000 3 H 1.072647 1.836359 0.000000 4 C 1.314171 2.084483 2.080154 0.000000 5 H 2.067413 2.402389 3.029541 1.074256 0.000000 6 C 2.500514 3.482138 2.731819 1.518372 2.218442 7 H 2.593870 3.664998 2.373391 2.125913 3.072030 8 H 3.196506 4.106090 3.474938 2.143668 2.568455 9 C 3.574928 4.447201 3.854357 2.543670 2.873021 10 H 3.488793 4.282915 3.696413 2.743929 3.140636 11 H 3.990860 4.706366 4.505679 2.796403 2.703847 12 C 4.855497 5.816316 4.918236 3.889783 4.295177 13 H 5.029205 6.051006 4.858186 4.278226 4.891631 14 C 5.970144 6.886643 6.135251 4.872813 5.072892 15 H 6.158072 6.977805 6.497699 4.950812 4.919320 16 H 6.876964 7.834375 6.940240 5.830249 6.095541 6 7 8 9 10 6 C 0.000000 7 H 1.082468 0.000000 8 H 1.084498 1.758330 0.000000 9 C 1.554637 2.174691 2.159695 0.000000 10 H 2.160187 2.508905 3.043846 1.084500 0.000000 11 H 2.174422 3.063158 2.484301 1.082499 1.758700 12 C 2.543222 2.767971 2.770892 1.518389 2.144194 13 H 2.872969 2.672003 3.184784 2.218114 2.568303 14 C 3.574322 3.955767 3.507546 2.501087 3.197594 15 H 3.853959 4.476091 3.696934 2.733147 3.477038 16 H 4.446622 4.664429 4.311472 3.482558 4.106753 11 12 13 14 15 11 H 0.000000 12 C 2.125264 0.000000 13 H 3.071279 1.074159 0.000000 14 C 2.593835 1.314163 2.067066 0.000000 15 H 2.374340 2.080248 3.029265 1.072464 0.000000 16 H 3.665106 2.084378 2.401615 1.073091 1.836368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970693 0.221963 -0.155218 2 1 0 -3.887347 -0.282986 -0.391619 3 1 0 -2.965241 1.293612 -0.201167 4 6 0 -1.888770 -0.445516 0.177891 5 1 0 -1.918296 -1.518747 0.214356 6 6 0 -0.557326 0.209890 0.499067 7 1 0 -0.681466 1.283845 0.444789 8 1 0 -0.254146 -0.050425 1.507261 9 6 0 0.558695 -0.241865 -0.484452 10 1 0 0.241884 -0.011056 -1.495639 11 1 0 0.705229 -1.311535 -0.406102 12 6 0 1.879488 0.446555 -0.189341 13 1 0 1.887457 1.518877 -0.251624 14 6 0 2.977309 -0.190888 0.150483 15 1 0 2.994249 -1.260788 0.222632 16 1 0 3.885463 0.338362 0.366528 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2362049 1.3503442 1.3290503 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 212.7027907479 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) = -231.691933795 A.U. after 11 cycles Convg = 0.1999D-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 0.001429895 -0.000115358 -0.000375517 2 1 -0.001871114 -0.001219953 0.000480123 3 1 -0.001202094 -0.002860815 0.000127805 4 6 -0.002317555 0.005622272 -0.001773756 5 1 0.001743318 0.001737642 0.000222176 6 6 0.005576315 -0.004285720 -0.001125221 7 1 -0.001706217 0.002338200 0.000207506 8 1 -0.000788242 0.000814466 0.000444710 9 6 -0.005559076 0.004258409 0.001106522 10 1 0.000523372 -0.000628501 -0.000436633 11 1 0.001814576 -0.002582870 -0.000299154 12 6 0.002535744 -0.005464053 0.001877413 13 1 -0.001755096 -0.001830264 -0.000251522 14 6 -0.001618509 0.000175870 0.000363248 15 1 0.001257623 0.002874521 -0.000140093 16 1 0.001937060 0.001166154 -0.000427606 ------------------------------------------------------------------- Cartesian Forces: Max 0.005622272 RMS 0.002279220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004471506 RMS 0.001705593 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= -7.61D-03 DEPred=-7.54D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.8900D-01 Trust test= 1.01D+00 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01248 0.01256 Eigenvalues --- 0.02681 0.02681 0.02681 0.02689 0.04083 Eigenvalues --- 0.04089 0.05292 0.05344 0.09035 0.09055 Eigenvalues --- 0.12644 0.12792 0.14625 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.20864 0.21993 Eigenvalues --- 0.22000 0.22736 0.27665 0.28519 0.28863 Eigenvalues --- 0.36679 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37409 Eigenvalues --- 0.53930 0.61566 RFO step: Lambda=-1.11766231D-03 EMin= 2.36823744D-03 Quartic linear search produced a step of 0.04032. Iteration 1 RMS(Cart)= 0.03427422 RMS(Int)= 0.00056735 Iteration 2 RMS(Cart)= 0.00074299 RMS(Int)= 0.00003933 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00016 0.00022 0.00058 0.00080 2.02829 R2 2.02701 0.00130 0.00020 0.00372 0.00393 2.03094 R3 2.48342 0.00447 -0.00313 0.00670 0.00358 2.48700 R4 2.03005 0.00176 0.00032 0.00508 0.00541 2.03546 R5 2.86931 -0.00392 -0.00165 -0.01514 -0.01679 2.85252 R6 2.04557 0.00135 0.00095 0.00430 0.00525 2.05081 R7 2.04940 0.00061 0.00110 0.00235 0.00345 2.05286 R8 2.93784 -0.00268 0.00112 -0.00913 -0.00801 2.92983 R9 2.04941 0.00059 0.00110 0.00228 0.00339 2.05279 R10 2.04563 0.00134 0.00095 0.00428 0.00523 2.05086 R11 2.86934 -0.00395 -0.00165 -0.01523 -0.01688 2.85246 R12 2.02987 0.00182 0.00032 0.00526 0.00558 2.03544 R13 2.48341 0.00447 -0.00313 0.00670 0.00358 2.48699 R14 2.02666 0.00143 0.00019 0.00408 0.00427 2.03093 R15 2.02785 0.00003 0.00024 0.00021 0.00044 2.02829 A1 2.05455 -0.00342 -0.00153 -0.02278 -0.02432 2.03023 A2 2.11787 0.00113 0.00079 0.00763 0.00841 2.12627 A3 2.11077 0.00230 0.00074 0.01516 0.01588 2.12665 A4 2.08679 0.00026 -0.00023 0.00418 0.00390 2.09069 A5 2.16072 0.00293 0.00251 0.01514 0.01760 2.17832 A6 2.03550 -0.00318 -0.00229 -0.01899 -0.02133 2.01417 A7 1.89345 0.00243 -0.00069 0.02410 0.02339 1.91684 A8 1.91577 0.00057 0.00021 0.00323 0.00342 1.91919 A9 1.95006 -0.00196 0.00159 -0.00622 -0.00462 1.94544 A10 1.89317 -0.00089 -0.00070 -0.01148 -0.01230 1.88087 A11 1.91655 -0.00076 0.00024 -0.00766 -0.00745 1.90910 A12 1.89409 0.00062 -0.00067 -0.00231 -0.00301 1.89108 A13 1.89475 0.00066 -0.00064 -0.00224 -0.00291 1.89184 A14 1.91615 -0.00078 0.00022 -0.00757 -0.00738 1.90877 A15 1.94953 -0.00197 0.00157 -0.00628 -0.00471 1.94482 A16 1.89371 -0.00089 -0.00068 -0.01144 -0.01223 1.88149 A17 1.91648 0.00052 0.00024 0.00255 0.00276 1.91924 A18 1.89251 0.00247 -0.00073 0.02466 0.02392 1.91643 A19 2.03510 -0.00316 -0.00231 -0.01898 -0.02133 2.01376 A20 2.16157 0.00280 0.00255 0.01455 0.01705 2.17863 A21 2.08636 0.00036 -0.00024 0.00473 0.00444 2.09079 A22 2.11121 0.00224 0.00052 0.01472 0.01522 2.12643 A23 2.11742 0.00118 0.00101 0.00808 0.00907 2.12649 A24 2.05456 -0.00342 -0.00153 -0.02278 -0.02432 2.03023 D1 0.00120 0.00024 0.00005 0.00340 0.00339 0.00459 D2 3.12213 0.00045 -0.00078 0.02279 0.02207 -3.13899 D3 -3.13871 -0.00005 0.00012 -0.00729 -0.00724 3.13723 D4 -0.01779 0.00017 -0.00072 0.01209 0.01144 -0.00635 D5 0.04120 -0.00037 0.00166 0.03516 0.03685 0.07805 D6 2.10710 0.00031 0.00051 0.03733 0.03791 2.14500 D7 -2.07403 0.00020 0.00082 0.03255 0.03342 -2.04061 D8 -3.12050 -0.00012 0.00085 0.05426 0.05505 -3.06545 D9 -1.05461 0.00055 -0.00030 0.05643 0.05611 -0.99850 D10 1.04745 0.00044 0.00001 0.05165 0.05161 1.09907 D11 0.99516 0.00022 -0.00050 0.02622 0.02573 1.02089 D12 -1.07236 0.00137 0.00058 0.04575 0.04630 -1.02606 D13 3.11084 0.00006 0.00035 0.02392 0.02427 3.13511 D14 -1.10662 -0.00104 -0.00080 0.00511 0.00435 -1.10227 D15 3.10904 0.00010 0.00028 0.02464 0.02492 3.13396 D16 1.00905 -0.00120 0.00006 0.00281 0.00289 1.01195 D17 3.10985 0.00011 0.00031 0.02477 0.02509 3.13494 D18 1.04233 0.00125 0.00140 0.04430 0.04566 1.08798 D19 -1.05766 -0.00005 0.00117 0.02247 0.02363 -1.03403 D20 -1.04961 -0.00044 -0.00010 -0.05311 -0.05316 -1.10277 D21 2.07249 -0.00021 -0.00088 -0.03498 -0.03591 2.03659 D22 1.05341 -0.00055 0.00025 -0.05831 -0.05803 0.99538 D23 -2.10767 -0.00032 -0.00054 -0.04019 -0.04078 -2.14845 D24 3.11981 0.00012 -0.00088 -0.05613 -0.05695 3.06286 D25 -0.04127 0.00035 -0.00166 -0.03801 -0.03970 -0.08097 D26 0.01671 -0.00015 0.00067 -0.01107 -0.01045 0.00626 D27 -3.12319 -0.00043 0.00074 -0.02160 -0.02092 3.13908 D28 3.13827 0.00006 -0.00013 0.00731 0.00724 -3.13767 D29 -0.00162 -0.00023 -0.00007 -0.00322 -0.00323 -0.00485 Item Value Threshold Converged? Maximum Force 0.004472 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.115018 0.001800 NO RMS Displacement 0.034395 0.001200 NO Predicted change in Energy=-6.047130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598810 -1.152036 0.900561 2 1 0 1.138230 -2.075548 0.991007 3 1 0 -0.472990 -1.226760 0.874223 4 6 0 1.215830 0.008601 0.835482 5 1 0 2.291811 0.045211 0.868768 6 6 0 0.525952 1.345453 0.711201 7 1 0 -0.549655 1.210858 0.763265 8 1 0 0.819285 1.992016 1.533403 9 6 0 0.892356 2.051436 -0.619614 10 1 0 0.605500 1.402504 -1.442189 11 1 0 1.967290 2.192833 -0.667871 12 6 0 0.195025 3.384073 -0.747147 13 1 0 -0.880470 3.340431 -0.786822 14 6 0 0.804892 4.548729 -0.807494 15 1 0 1.876015 4.630148 -0.774333 16 1 0 0.260265 5.468924 -0.900505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073326 0.000000 3 H 1.074725 1.824859 0.000000 4 C 1.316065 2.091384 2.092781 0.000000 5 H 2.073804 2.417294 3.043364 1.077118 0.000000 6 C 2.505717 3.486606 2.764189 1.509487 2.198571 7 H 2.630797 3.701525 2.441346 2.137188 3.073075 8 H 3.214679 4.115944 3.530582 2.139691 2.529846 9 C 3.557996 4.436953 3.852570 2.528857 2.863336 10 H 3.466151 4.277977 3.666325 2.739207 3.166451 11 H 3.939653 4.653847 4.475113 2.756017 2.660611 12 C 4.842961 5.806744 4.933038 3.865303 4.260949 13 H 5.021732 6.047202 4.876920 4.257632 4.864444 14 C 5.954716 6.872173 6.149588 4.845720 5.030154 15 H 6.153875 6.973314 6.522188 4.938223 4.888181 16 H 6.869902 7.827368 6.965594 5.808776 6.055919 6 7 8 9 10 6 C 0.000000 7 H 1.085245 0.000000 8 H 1.086326 1.754228 0.000000 9 C 1.550399 2.167562 2.155077 0.000000 10 H 2.155615 2.497026 3.040951 1.086292 0.000000 11 H 2.167337 3.057358 2.490753 1.085267 1.754611 12 C 2.528293 2.749319 2.743799 1.509456 2.139671 13 H 2.863919 2.654673 3.176607 2.198266 2.528472 14 C 3.556012 3.929817 3.466524 2.505877 3.215793 15 H 3.849507 4.465381 3.660883 2.764286 3.532411 16 H 4.435222 4.642760 4.280806 3.486783 4.116841 11 12 13 14 15 11 H 0.000000 12 C 2.136881 0.000000 13 H 3.072599 1.077110 0.000000 14 C 2.630762 1.316056 2.073851 0.000000 15 H 2.441346 2.092646 3.043309 1.074724 0.000000 16 H 3.701462 2.091501 2.417577 1.073326 1.824859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965823 0.214062 -0.148070 2 1 0 -3.884662 -0.289799 -0.380205 3 1 0 -2.989361 1.287982 -0.182337 4 6 0 -1.873234 -0.446785 0.170613 5 1 0 -1.888055 -1.523438 0.198592 6 6 0 -0.548599 0.191674 0.511585 7 1 0 -0.654663 1.271545 0.531167 8 1 0 -0.226119 -0.127672 1.498565 9 6 0 0.549439 -0.199050 -0.510856 10 1 0 0.224625 0.113914 -1.499075 11 1 0 0.660653 -1.278517 -0.524562 12 6 0 1.871461 0.447023 -0.174252 13 1 0 1.881788 1.523470 -0.210614 14 6 0 2.966499 -0.206839 0.150340 15 1 0 2.994075 -1.280351 0.193288 16 1 0 3.883260 0.302357 0.379023 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1467337 1.3579356 1.3391825 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 212.9881982239 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) = -231.692496344 A.U. after 11 cycles Convg = 0.2821D-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 0.000133871 -0.000059145 0.000113579 2 1 -0.000017017 -0.000114221 -0.000470144 3 1 0.000088743 0.000031243 0.000012306 4 6 0.000021075 0.000792604 0.001272290 5 1 -0.000103495 -0.000288724 -0.000187448 6 6 -0.000559541 -0.000645788 0.000223536 7 1 0.000263038 0.000203192 0.000217736 8 1 -0.000130730 -0.000448972 -0.000234515 9 6 0.000620726 0.000722002 -0.000153452 10 1 0.000094745 0.000449852 0.000246006 11 1 -0.000261822 -0.000313007 -0.000283814 12 6 -0.000076158 -0.000758961 -0.001274421 13 1 0.000092406 0.000316070 0.000174878 14 6 -0.000087492 0.000030214 -0.000101166 15 1 -0.000080136 -0.000016376 -0.000034249 16 1 0.000001785 0.000100017 0.000478879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274421 RMS 0.000406356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001126278 RMS 0.000249156 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.63D-04 DEPred=-6.05D-04 R= 9.30D-01 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.4853D-01 6.0842D-01 Trust test= 9.30D-01 RLast= 2.03D-01 DXMaxT set to 6.08D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01262 0.01333 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03999 Eigenvalues --- 0.04084 0.05244 0.05368 0.08976 0.09106 Eigenvalues --- 0.12517 0.12630 0.14714 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16125 0.20658 0.21961 Eigenvalues --- 0.22001 0.22689 0.27375 0.28519 0.29388 Eigenvalues --- 0.37008 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37447 Eigenvalues --- 0.53930 0.61523 RFO step: Lambda=-1.02626771D-04 EMin= 2.36718422D-03 Quartic linear search produced a step of -0.02528. Iteration 1 RMS(Cart)= 0.01701314 RMS(Int)= 0.00012754 Iteration 2 RMS(Cart)= 0.00023475 RMS(Int)= 0.00003134 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02829 0.00005 -0.00002 0.00020 0.00017 2.02847 R2 2.03094 -0.00009 -0.00010 0.00014 0.00004 2.03098 R3 2.48700 0.00001 -0.00009 0.00063 0.00054 2.48755 R4 2.03546 -0.00012 -0.00014 0.00021 0.00007 2.03553 R5 2.85252 -0.00020 0.00042 -0.00226 -0.00184 2.85068 R6 2.05081 -0.00028 -0.00013 -0.00027 -0.00040 2.05041 R7 2.05286 -0.00048 -0.00009 -0.00100 -0.00109 2.05177 R8 2.92983 0.00113 0.00020 0.00296 0.00316 2.93299 R9 2.05279 -0.00048 -0.00009 -0.00101 -0.00109 2.05170 R10 2.05086 -0.00029 -0.00013 -0.00030 -0.00044 2.05042 R11 2.85246 -0.00016 0.00043 -0.00211 -0.00169 2.85077 R12 2.03544 -0.00011 -0.00014 0.00025 0.00010 2.03555 R13 2.48699 0.00001 -0.00009 0.00063 0.00054 2.48752 R14 2.03093 -0.00008 -0.00011 0.00020 0.00009 2.03103 R15 2.02829 0.00004 -0.00001 0.00014 0.00013 2.02842 A1 2.03023 -0.00003 0.00061 -0.00249 -0.00190 2.02833 A2 2.12627 0.00011 -0.00021 0.00149 0.00125 2.12753 A3 2.12665 -0.00008 -0.00040 0.00109 0.00067 2.12731 A4 2.09069 -0.00031 -0.00010 -0.00144 -0.00164 2.08905 A5 2.17832 0.00006 -0.00044 0.00184 0.00130 2.17962 A6 2.01417 0.00024 0.00054 -0.00045 -0.00002 2.01415 A7 1.91684 0.00013 -0.00059 0.00440 0.00380 1.92065 A8 1.91919 -0.00023 -0.00009 -0.00252 -0.00260 1.91659 A9 1.94544 0.00002 0.00012 -0.00018 -0.00006 1.94538 A10 1.88087 -0.00010 0.00031 -0.00284 -0.00252 1.87835 A11 1.90910 0.00002 0.00019 0.00058 0.00077 1.90986 A12 1.89108 0.00017 0.00008 0.00041 0.00048 1.89156 A13 1.89184 0.00012 0.00007 -0.00009 -0.00002 1.89182 A14 1.90877 0.00002 0.00019 0.00079 0.00097 1.90974 A15 1.94482 0.00006 0.00012 0.00013 0.00025 1.94506 A16 1.88149 -0.00012 0.00031 -0.00329 -0.00298 1.87851 A17 1.91924 -0.00022 -0.00007 -0.00261 -0.00268 1.91656 A18 1.91643 0.00014 -0.00060 0.00489 0.00429 1.92072 A19 2.01376 0.00030 0.00054 -0.00015 0.00029 2.01405 A20 2.17863 0.00001 -0.00043 0.00153 0.00100 2.17962 A21 2.09079 -0.00031 -0.00011 -0.00143 -0.00164 2.08915 A22 2.12643 -0.00005 -0.00038 0.00125 0.00084 2.12727 A23 2.12649 0.00008 -0.00023 0.00133 0.00108 2.12757 A24 2.03023 -0.00003 0.00061 -0.00249 -0.00189 2.02834 D1 0.00459 -0.00022 -0.00009 0.00024 0.00015 0.00473 D2 -3.13899 -0.00060 -0.00056 -0.02740 -0.02795 3.11624 D3 3.13723 0.00018 0.00018 0.01369 0.01387 -3.13208 D4 -0.00635 -0.00020 -0.00029 -0.01394 -0.01422 -0.02057 D5 0.07805 0.00034 -0.00093 0.03897 0.03805 0.11610 D6 2.14500 0.00015 -0.00096 0.03664 0.03568 2.18069 D7 -2.04061 0.00022 -0.00084 0.03536 0.03452 -2.00609 D8 -3.06545 -0.00003 -0.00139 0.01242 0.01103 -3.05443 D9 -0.99850 -0.00022 -0.00142 0.01009 0.00866 -0.98984 D10 1.09907 -0.00016 -0.00130 0.00881 0.00750 1.10657 D11 1.02089 0.00017 -0.00065 0.01345 0.01280 1.03370 D12 -1.02606 0.00023 -0.00117 0.01701 0.01584 -1.01023 D13 3.13511 0.00001 -0.00061 0.01022 0.00961 -3.13847 D14 -1.10227 -0.00002 -0.00011 0.00764 0.00753 -1.09474 D15 3.13396 0.00005 -0.00063 0.01119 0.01056 -3.13866 D16 1.01195 -0.00018 -0.00007 0.00441 0.00434 1.01628 D17 3.13494 0.00000 -0.00063 0.01048 0.00985 -3.13840 D18 1.08798 0.00007 -0.00115 0.01404 0.01288 1.10087 D19 -1.03403 -0.00016 -0.00060 0.00726 0.00666 -1.02737 D20 -1.10277 0.00018 0.00134 -0.00697 -0.00562 -1.10839 D21 2.03659 -0.00019 0.00091 -0.03338 -0.03248 2.00411 D22 0.99538 0.00022 0.00147 -0.00874 -0.00727 0.98811 D23 -2.14845 -0.00015 0.00103 -0.03515 -0.03413 -2.18258 D24 3.06286 0.00002 0.00144 -0.01138 -0.00994 3.05292 D25 -0.08097 -0.00035 0.00100 -0.03779 -0.03680 -0.11777 D26 0.00626 0.00022 0.00026 0.01457 0.01483 0.02108 D27 3.13908 0.00061 0.00053 0.02765 0.02817 -3.11594 D28 -3.13767 -0.00016 -0.00018 -0.01293 -0.01311 3.13241 D29 -0.00485 0.00023 0.00008 0.00015 0.00024 -0.00461 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.041585 0.001800 NO RMS Displacement 0.017086 0.001200 NO Predicted change in Energy=-5.226564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604841 -1.146002 0.897837 2 1 0 1.147710 -2.068872 0.974187 3 1 0 -0.465985 -1.227224 0.855208 4 6 0 1.216124 0.018969 0.853591 5 1 0 2.291926 0.058784 0.890055 6 6 0 0.523540 1.351970 0.715546 7 1 0 -0.551789 1.220390 0.775950 8 1 0 0.820717 2.007059 1.528809 9 6 0 0.884468 2.043171 -0.626430 10 1 0 0.584428 1.389719 -1.439910 11 1 0 1.960066 2.172014 -0.688031 12 6 0 0.195074 3.378119 -0.762124 13 1 0 -0.880824 3.340840 -0.798729 14 6 0 0.809135 4.541701 -0.804042 15 1 0 1.880191 4.620217 -0.761482 16 1 0 0.268522 5.466021 -0.878499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073418 0.000000 3 H 1.074747 1.823881 0.000000 4 C 1.316352 2.092440 2.093440 0.000000 5 H 2.073121 2.417278 3.043207 1.077156 0.000000 6 C 2.505933 3.486925 2.766027 1.508516 2.197720 7 H 2.636751 3.707673 2.450399 2.138915 3.073933 8 H 3.222813 4.126469 3.545409 2.136532 2.523537 9 C 3.545759 4.420426 3.835942 2.529397 2.866785 10 H 3.448965 4.255233 3.635839 2.745568 3.180516 11 H 3.919291 4.626878 4.452204 2.750572 2.658237 12 C 4.836429 5.795861 4.925641 3.864837 4.259632 13 H 5.021682 6.043440 4.875942 4.261711 4.867261 14 C 5.940378 6.853934 6.136736 4.834096 5.016490 15 H 6.134259 6.949316 6.504674 4.921476 4.868652 16 H 6.854730 7.808971 6.953039 5.793829 6.038224 6 7 8 9 10 6 C 0.000000 7 H 1.085032 0.000000 8 H 1.085750 1.751975 0.000000 9 C 1.552072 2.169440 2.156484 0.000000 10 H 2.156646 2.495936 3.041420 1.085713 0.000000 11 H 2.169355 3.059124 2.497940 1.085037 1.752052 12 C 2.529166 2.753048 2.742191 1.508563 2.136521 13 H 2.867206 2.661614 3.176735 2.197701 2.522885 14 C 3.544728 3.921683 3.444813 2.505967 3.223323 15 H 3.834521 4.453880 3.632700 2.766021 3.546179 16 H 4.419438 4.629848 4.250231 3.486951 4.126889 11 12 13 14 15 11 H 0.000000 12 C 2.139012 0.000000 13 H 3.073932 1.077166 0.000000 14 C 2.636952 1.316340 2.073175 0.000000 15 H 2.450607 2.093425 3.043254 1.074773 0.000000 16 H 3.707840 2.092432 2.417385 1.073394 1.823885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959198 0.214888 -0.146109 2 1 0 -3.872902 -0.283689 -0.408390 3 1 0 -2.982510 1.289231 -0.164131 4 6 0 -1.870279 -0.451708 0.174342 5 1 0 -1.884032 -1.528775 0.172463 6 6 0 -0.544484 0.177923 0.522838 7 1 0 -0.649705 1.256043 0.585120 8 1 0 -0.212663 -0.176586 1.493957 9 6 0 0.544638 -0.174778 -0.525180 10 1 0 0.214536 0.182516 -1.495823 11 1 0 0.647678 -1.252993 -0.589517 12 6 0 1.871360 0.451499 -0.173966 13 1 0 1.887550 1.528540 -0.171364 14 6 0 2.958087 -0.217874 0.148082 15 1 0 2.978868 -1.292311 0.165122 16 1 0 3.872436 0.278320 0.412527 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9411334 1.3624474 1.3451680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0657879239 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) = -231.692515051 A.U. after 10 cycles Convg = 0.7764D-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 0.000011129 0.000064196 -0.000455818 2 1 0.000109984 0.000113154 0.000338226 3 1 0.000040231 0.000211341 0.000236306 4 6 0.000130533 -0.000459709 -0.001335455 5 1 -0.000146491 -0.000118317 0.000471892 6 6 -0.000519439 0.000378288 0.001150033 7 1 0.000174157 -0.000139331 -0.000065376 8 1 -0.000035124 0.000222800 -0.000174160 9 6 0.000506423 -0.000334831 -0.001114791 10 1 0.000067875 -0.000261989 0.000168807 11 1 -0.000182240 0.000161390 0.000059600 12 6 -0.000154537 0.000407185 0.001308842 13 1 0.000151685 0.000136579 -0.000457947 14 6 0.000024888 -0.000073640 0.000435603 15 1 -0.000058541 -0.000208663 -0.000225813 16 1 -0.000120533 -0.000098453 -0.000339950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335455 RMS 0.000431993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000489850 RMS 0.000211960 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.87D-05 DEPred=-5.23D-05 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.07D-01 DXMaxT set to 6.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00239 0.01262 0.01730 Eigenvalues --- 0.02616 0.02681 0.02681 0.03497 0.04073 Eigenvalues --- 0.04362 0.05280 0.05367 0.08982 0.09161 Eigenvalues --- 0.12634 0.13073 0.14749 0.15996 0.16000 Eigenvalues --- 0.16000 0.16010 0.16090 0.20300 0.21955 Eigenvalues --- 0.22001 0.23101 0.27268 0.28519 0.29327 Eigenvalues --- 0.36966 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37361 Eigenvalues --- 0.53930 0.61424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.64120294D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61088 0.38912 Iteration 1 RMS(Cart)= 0.00424144 RMS(Int)= 0.00002019 Iteration 2 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02847 -0.00002 -0.00007 0.00005 -0.00002 2.02844 R2 2.03098 -0.00007 -0.00002 -0.00018 -0.00019 2.03078 R3 2.48755 -0.00041 -0.00021 -0.00035 -0.00056 2.48699 R4 2.03553 -0.00013 -0.00003 -0.00031 -0.00034 2.03519 R5 2.85068 0.00017 0.00071 -0.00021 0.00050 2.85118 R6 2.05041 -0.00016 0.00016 -0.00057 -0.00041 2.05000 R7 2.05177 -0.00001 0.00042 -0.00063 -0.00020 2.05157 R8 2.93299 0.00008 -0.00123 0.00202 0.00079 2.93378 R9 2.05170 0.00001 0.00043 -0.00060 -0.00017 2.05153 R10 2.05042 -0.00016 0.00017 -0.00060 -0.00043 2.05000 R11 2.85077 0.00015 0.00066 -0.00016 0.00049 2.85126 R12 2.03555 -0.00014 -0.00004 -0.00031 -0.00035 2.03520 R13 2.48752 -0.00040 -0.00021 -0.00034 -0.00055 2.48697 R14 2.03103 -0.00008 -0.00004 -0.00019 -0.00022 2.03080 R15 2.02842 0.00000 -0.00005 0.00006 0.00001 2.02843 A1 2.02833 0.00023 0.00074 0.00047 0.00121 2.02954 A2 2.12753 -0.00008 -0.00049 0.00016 -0.00033 2.12720 A3 2.12731 -0.00016 -0.00026 -0.00062 -0.00088 2.12643 A4 2.08905 -0.00005 0.00064 -0.00117 -0.00051 2.08854 A5 2.17962 -0.00019 -0.00050 -0.00016 -0.00065 2.17897 A6 2.01415 0.00025 0.00001 0.00136 0.00139 2.01554 A7 1.92065 -0.00001 -0.00148 0.00041 -0.00107 1.91957 A8 1.91659 0.00040 0.00101 0.00081 0.00182 1.91842 A9 1.94538 -0.00049 0.00002 -0.00143 -0.00141 1.94397 A10 1.87835 -0.00001 0.00098 -0.00028 0.00070 1.87905 A11 1.90986 0.00018 -0.00030 0.00044 0.00015 1.91001 A12 1.89156 -0.00006 -0.00019 0.00009 -0.00010 1.89146 A13 1.89182 -0.00009 0.00001 -0.00035 -0.00034 1.89148 A14 1.90974 0.00019 -0.00038 0.00065 0.00027 1.91001 A15 1.94506 -0.00045 -0.00010 -0.00112 -0.00121 1.94385 A16 1.87851 -0.00001 0.00116 -0.00063 0.00053 1.87904 A17 1.91656 0.00040 0.00104 0.00079 0.00183 1.91839 A18 1.92072 -0.00003 -0.00167 0.00066 -0.00101 1.91971 A19 2.01405 0.00027 -0.00011 0.00159 0.00150 2.01555 A20 2.17962 -0.00020 -0.00039 -0.00033 -0.00069 2.17893 A21 2.08915 -0.00007 0.00064 -0.00123 -0.00057 2.08858 A22 2.12727 -0.00015 -0.00033 -0.00051 -0.00083 2.12643 A23 2.12757 -0.00008 -0.00042 0.00005 -0.00037 2.12720 A24 2.02834 0.00023 0.00074 0.00047 0.00121 2.02955 D1 0.00473 0.00012 -0.00006 -0.00169 -0.00174 0.00300 D2 3.11624 0.00047 0.01088 -0.00028 0.01058 3.12683 D3 -3.13208 -0.00039 -0.00540 -0.00561 -0.01100 3.14010 D4 -0.02057 -0.00004 0.00553 -0.00421 0.00132 -0.01925 D5 0.11610 -0.00025 -0.01480 0.01681 0.00200 0.11810 D6 2.18069 -0.00003 -0.01388 0.01721 0.00332 2.18401 D7 -2.00609 -0.00015 -0.01343 0.01693 0.00349 -2.00260 D8 -3.05443 0.00008 -0.00429 0.01812 0.01384 -3.04059 D9 -0.98984 0.00031 -0.00337 0.01852 0.01515 -0.97468 D10 1.10657 0.00019 -0.00292 0.01824 0.01533 1.12190 D11 1.03370 -0.00017 -0.00498 0.00202 -0.00296 1.03074 D12 -1.01023 -0.00021 -0.00616 0.00262 -0.00355 -1.01377 D13 -3.13847 -0.00001 -0.00374 0.00208 -0.00166 -3.14012 D14 -1.09474 0.00004 -0.00293 0.00215 -0.00078 -1.09552 D15 -3.13866 0.00000 -0.00411 0.00275 -0.00136 -3.14003 D16 1.01628 0.00020 -0.00169 0.00221 0.00052 1.01681 D17 -3.13840 -0.00002 -0.00383 0.00220 -0.00163 -3.14003 D18 1.10087 -0.00005 -0.00501 0.00279 -0.00222 1.09864 D19 -1.02737 0.00015 -0.00259 0.00226 -0.00033 -1.02771 D20 -1.10839 -0.00017 0.00219 -0.01595 -0.01377 -1.12215 D21 2.00411 0.00016 0.01264 -0.01459 -0.00194 2.00216 D22 0.98811 -0.00030 0.00283 -0.01658 -0.01376 0.97435 D23 -2.18258 0.00003 0.01328 -0.01522 -0.00193 -2.18451 D24 3.05292 -0.00009 0.00387 -0.01647 -0.01261 3.04031 D25 -0.11777 0.00024 0.01432 -0.01511 -0.00079 -0.11856 D26 0.02108 0.00003 -0.00577 0.00429 -0.00147 0.01961 D27 -3.11594 -0.00047 -0.01096 0.00038 -0.01057 -3.12651 D28 3.13241 0.00038 0.00510 0.00575 0.01084 -3.13993 D29 -0.00461 -0.00012 -0.00009 0.00185 0.00175 -0.00286 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.014517 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-1.976661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604567 -1.145557 0.892953 2 1 0 1.145861 -2.068774 0.975865 3 1 0 -0.466357 -1.223997 0.850185 4 6 0 1.217608 0.018239 0.850975 5 1 0 2.292898 0.056265 0.897737 6 6 0 0.526101 1.352534 0.717191 7 1 0 -0.548832 1.221034 0.780786 8 1 0 0.826381 2.007757 1.529062 9 6 0 0.883461 2.043016 -0.626590 10 1 0 0.581744 1.388517 -1.438485 11 1 0 1.958524 2.173087 -0.690891 12 6 0 0.193469 3.378248 -0.759313 13 1 0 -0.881893 3.341545 -0.805582 14 6 0 0.807920 4.541312 -0.800749 15 1 0 1.878976 4.618397 -0.758596 16 1 0 0.267716 5.465251 -0.882615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.074644 1.824470 0.000000 4 C 1.316056 2.091977 2.092579 0.000000 5 H 2.072404 2.416111 3.042173 1.076978 0.000000 6 C 2.505495 3.486597 2.764266 1.508781 2.198745 7 H 2.635084 3.705790 2.447406 2.138212 3.073401 8 H 3.224474 4.126282 3.546305 2.138000 2.521421 9 C 3.543133 4.420807 3.830958 2.528749 2.873545 10 H 3.443495 4.254431 3.627913 2.742921 3.187613 11 H 3.918566 4.629458 4.449173 2.751305 2.667673 12 C 4.833612 5.795511 4.920011 3.864136 4.264855 13 H 5.022815 6.046230 4.874259 4.265729 4.875823 14 C 5.937210 6.853014 6.130917 4.832621 5.020524 15 H 6.129837 6.947235 6.497871 4.918291 4.871121 16 H 6.853386 7.809393 6.948920 5.794616 6.043852 6 7 8 9 10 6 C 0.000000 7 H 1.084812 0.000000 8 H 1.085643 1.752159 0.000000 9 C 1.552488 2.169751 2.156696 0.000000 10 H 2.156694 2.496280 3.041322 1.085622 0.000000 11 H 2.169755 3.059260 2.497454 1.084811 1.752133 12 C 2.528681 2.752542 2.741438 1.508824 2.138004 13 H 2.873578 2.669093 3.185554 2.198793 2.521332 14 C 3.542862 3.919984 3.441985 2.505499 3.224589 15 H 3.830677 4.450396 3.627227 2.764248 3.546433 16 H 4.420474 4.631094 4.252359 3.486601 4.126423 11 12 13 14 15 11 H 0.000000 12 C 2.138344 0.000000 13 H 3.073502 1.076982 0.000000 14 C 2.635232 1.316049 2.072421 0.000000 15 H 2.447540 2.092584 3.042196 1.074654 0.000000 16 H 3.705933 2.091960 2.416125 1.073399 1.824473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957128 0.217790 -0.146514 2 1 0 -3.873730 -0.276920 -0.405946 3 1 0 -2.977305 1.292211 -0.155063 4 6 0 -1.870191 -0.453622 0.169361 5 1 0 -1.889550 -1.530425 0.167942 6 6 0 -0.544099 0.171291 0.526270 7 1 0 -0.649802 1.248399 0.600320 8 1 0 -0.211206 -0.194221 1.492812 9 6 0 0.544116 -0.169770 -0.527145 10 1 0 0.211966 0.197139 -1.493390 11 1 0 0.648708 -1.246905 -0.602345 12 6 0 1.870679 0.453542 -0.169008 13 1 0 1.891121 1.530328 -0.166679 14 6 0 2.956692 -0.219260 0.147057 15 1 0 2.975797 -1.293718 0.154568 16 1 0 3.873583 0.274284 0.407656 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9193496 1.3634071 1.3461780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0890689542 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) = -231.692534468 A.U. after 9 cycles Convg = 0.7160D-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 -0.000114018 -0.000122678 0.000077417 2 1 0.000027843 0.000038657 -0.000018978 3 1 -0.000016138 0.000031515 -0.000054978 4 6 0.000168486 0.000014095 -0.000027055 5 1 -0.000014856 -0.000009116 -0.000046382 6 6 -0.000119961 -0.000000408 0.000321981 7 1 0.000019762 -0.000031762 -0.000093200 8 1 0.000031224 0.000059618 -0.000093612 9 6 0.000097020 0.000013020 -0.000318425 10 1 -0.000020320 -0.000078918 0.000085023 11 1 -0.000023459 0.000055679 0.000097882 12 6 -0.000156140 -0.000043081 0.000028695 13 1 0.000018805 0.000010562 0.000052023 14 6 0.000122961 0.000127704 -0.000084657 15 1 0.000008183 -0.000031945 0.000063613 16 1 -0.000029395 -0.000032941 0.000010654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321981 RMS 0.000094457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103406 RMS 0.000047473 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 1 2 3 4 5 DE= -1.94D-05 DEPred=-1.98D-05 R= 9.82D-01 SS= 1.41D+00 RLast= 4.20D-02 DXNew= 1.0232D+00 1.2593D-01 Trust test= 9.82D-01 RLast= 4.20D-02 DXMaxT set to 6.08D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00240 0.01260 0.01753 Eigenvalues --- 0.02681 0.02681 0.02734 0.03884 0.04084 Eigenvalues --- 0.04327 0.05309 0.05365 0.08908 0.08972 Eigenvalues --- 0.12624 0.12789 0.14800 0.15981 0.15999 Eigenvalues --- 0.16000 0.16001 0.16051 0.20803 0.21933 Eigenvalues --- 0.22000 0.22265 0.27425 0.28520 0.29144 Eigenvalues --- 0.36747 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37252 0.37345 Eigenvalues --- 0.53930 0.62457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.56102332D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92082 0.04145 0.03773 Iteration 1 RMS(Cart)= 0.00155942 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02844 -0.00002 0.00000 -0.00005 -0.00006 2.02839 R2 2.03078 0.00002 0.00001 0.00000 0.00002 2.03080 R3 2.48699 0.00009 0.00002 0.00014 0.00016 2.48715 R4 2.03519 -0.00002 0.00002 -0.00010 -0.00008 2.03511 R5 2.85118 0.00006 0.00003 0.00025 0.00028 2.85147 R6 2.05000 -0.00002 0.00005 -0.00015 -0.00010 2.04990 R7 2.05157 -0.00003 0.00006 -0.00015 -0.00010 2.05147 R8 2.93378 0.00007 -0.00018 0.00046 0.00028 2.93405 R9 2.05153 -0.00001 0.00005 -0.00011 -0.00006 2.05147 R10 2.05000 -0.00002 0.00005 -0.00016 -0.00011 2.04989 R11 2.85126 0.00004 0.00002 0.00019 0.00021 2.85147 R12 2.03520 -0.00002 0.00002 -0.00012 -0.00009 2.03511 R13 2.48697 0.00010 0.00002 0.00015 0.00018 2.48715 R14 2.03080 0.00001 0.00001 -0.00002 -0.00001 2.03080 R15 2.02843 -0.00001 -0.00001 -0.00003 -0.00004 2.02839 A1 2.02954 0.00005 -0.00002 0.00048 0.00046 2.03000 A2 2.12720 -0.00003 -0.00002 -0.00022 -0.00024 2.12696 A3 2.12643 -0.00002 0.00004 -0.00025 -0.00021 2.12622 A4 2.08854 0.00005 0.00010 0.00003 0.00014 2.08868 A5 2.17897 -0.00010 0.00000 -0.00055 -0.00055 2.17843 A6 2.01554 0.00006 -0.00011 0.00050 0.00040 2.01594 A7 1.91957 0.00000 -0.00006 -0.00028 -0.00034 1.91923 A8 1.91842 0.00009 -0.00005 0.00106 0.00102 1.91943 A9 1.94397 -0.00006 0.00011 -0.00064 -0.00052 1.94345 A10 1.87905 0.00004 0.00004 0.00080 0.00084 1.87989 A11 1.91001 -0.00002 -0.00004 -0.00046 -0.00050 1.90950 A12 1.89146 -0.00006 -0.00001 -0.00044 -0.00045 1.89101 A13 1.89148 -0.00007 0.00003 -0.00053 -0.00050 1.89098 A14 1.91001 -0.00001 -0.00006 -0.00042 -0.00048 1.90954 A15 1.94385 -0.00004 0.00009 -0.00050 -0.00042 1.94343 A16 1.87904 0.00005 0.00007 0.00076 0.00083 1.87987 A17 1.91839 0.00009 -0.00004 0.00110 0.00106 1.91945 A18 1.91971 -0.00001 -0.00008 -0.00038 -0.00046 1.91925 A19 2.01555 0.00005 -0.00013 0.00052 0.00040 2.01595 A20 2.17893 -0.00010 0.00002 -0.00054 -0.00052 2.17841 A21 2.08858 0.00004 0.00011 0.00000 0.00011 2.08869 A22 2.12643 -0.00002 0.00003 -0.00024 -0.00021 2.12622 A23 2.12720 -0.00003 -0.00001 -0.00023 -0.00024 2.12696 A24 2.02955 0.00005 -0.00002 0.00048 0.00045 2.03000 D1 0.00300 0.00000 0.00013 0.00004 0.00017 0.00317 D2 3.12683 -0.00003 0.00022 -0.00094 -0.00073 3.12610 D3 3.14010 0.00006 0.00035 0.00132 0.00167 -3.14141 D4 -0.01925 0.00003 0.00043 0.00034 0.00078 -0.01848 D5 0.11810 -0.00005 -0.00159 0.00194 0.00035 0.11845 D6 2.18401 0.00007 -0.00161 0.00340 0.00179 2.18580 D7 -2.00260 0.00001 -0.00158 0.00314 0.00156 -2.00104 D8 -3.04059 -0.00007 -0.00151 0.00099 -0.00052 -3.04111 D9 -0.97468 0.00004 -0.00153 0.00245 0.00093 -0.97376 D10 1.12190 -0.00001 -0.00150 0.00219 0.00070 1.12259 D11 1.03074 -0.00005 -0.00025 -0.00216 -0.00241 1.02833 D12 -1.01377 -0.00005 -0.00032 -0.00254 -0.00286 -1.01663 D13 -3.14012 0.00000 -0.00023 -0.00145 -0.00168 3.14138 D14 -1.09552 0.00000 -0.00022 -0.00107 -0.00129 -1.09681 D15 -3.14003 -0.00001 -0.00029 -0.00145 -0.00174 3.14141 D16 1.01681 0.00005 -0.00021 -0.00036 -0.00057 1.01624 D17 -3.14003 -0.00001 -0.00024 -0.00152 -0.00177 3.14139 D18 1.09864 -0.00001 -0.00031 -0.00190 -0.00221 1.09643 D19 -1.02771 0.00004 -0.00022 -0.00081 -0.00104 -1.02874 D20 -1.12215 0.00001 0.00130 -0.00171 -0.00041 -1.12257 D21 2.00216 -0.00001 0.00138 -0.00244 -0.00106 2.00110 D22 0.97435 -0.00004 0.00136 -0.00197 -0.00061 0.97375 D23 -2.18451 -0.00006 0.00144 -0.00269 -0.00125 -2.18576 D24 3.04031 0.00006 0.00137 -0.00059 0.00078 3.04109 D25 -0.11856 0.00005 0.00145 -0.00132 0.00013 -0.11842 D26 0.01961 -0.00004 -0.00044 -0.00072 -0.00117 0.01844 D27 -3.12651 0.00002 -0.00023 0.00061 0.00038 -3.12613 D28 -3.13993 -0.00006 -0.00036 -0.00147 -0.00184 3.14142 D29 -0.00286 0.00000 -0.00015 -0.00014 -0.00029 -0.00315 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003894 0.001800 NO RMS Displacement 0.001560 0.001200 NO Predicted change in Energy=-8.420102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603685 -1.144875 0.892470 2 1 0 1.144187 -2.068615 0.974318 3 1 0 -0.467306 -1.221936 0.848670 4 6 0 1.218049 0.018348 0.851321 5 1 0 2.293359 0.055265 0.897525 6 6 0 0.527237 1.353229 0.718112 7 1 0 -0.547665 1.221973 0.781796 8 1 0 0.828433 2.009226 1.528950 9 6 0 0.884003 2.042679 -0.626526 10 1 0 0.582986 1.386572 -1.437340 11 1 0 1.958883 2.174115 -0.690163 12 6 0 0.192949 3.377429 -0.759842 13 1 0 -0.882350 3.340320 -0.806113 14 6 0 0.807124 4.540752 -0.801051 15 1 0 1.878098 4.617996 -0.757193 16 1 0 0.266471 5.464397 -0.883000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073376 0.000000 3 H 1.074652 1.824709 0.000000 4 C 1.316141 2.091889 2.092543 0.000000 5 H 2.072526 2.416063 3.042187 1.076935 0.000000 6 C 2.505349 3.486443 2.763627 1.508931 2.199110 7 H 2.634355 3.705050 2.446144 2.138059 3.073438 8 H 3.225519 4.127482 3.547129 2.138826 2.522433 9 C 3.542094 4.419631 3.828832 2.528544 2.873818 10 H 3.440446 4.250806 3.623985 2.741042 3.185804 11 H 3.918799 4.629793 4.448321 2.751788 2.668736 12 C 4.832192 5.794097 4.917052 3.863949 4.265602 13 H 5.021002 6.044283 4.870805 4.265473 4.876381 14 C 5.935972 6.851954 6.128158 4.832321 5.021319 15 H 6.128312 6.946044 6.494961 4.917290 4.871247 16 H 6.851897 7.808091 6.945801 5.794206 6.044605 6 7 8 9 10 6 C 0.000000 7 H 1.084758 0.000000 8 H 1.085591 1.752613 0.000000 9 C 1.552634 2.169471 2.156451 0.000000 10 H 2.156430 2.496003 3.040858 1.085591 0.000000 11 H 2.169493 3.058762 2.495910 1.084754 1.752595 12 C 2.528533 2.751572 2.741238 1.508935 2.138841 13 H 2.873800 2.668494 3.186080 2.199119 2.522457 14 C 3.542103 3.918566 3.440637 2.505342 3.225516 15 H 3.828845 4.448122 3.624076 2.763613 3.547114 16 H 4.419645 4.629528 4.251060 3.486442 4.127485 11 12 13 14 15 11 H 0.000000 12 C 2.138070 0.000000 13 H 3.073448 1.076933 0.000000 14 C 2.634353 1.316142 2.072531 0.000000 15 H 2.446135 2.092544 3.042190 1.074651 0.000000 16 H 3.705051 2.091892 2.416072 1.073378 1.824709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956242 0.219184 -0.146389 2 1 0 -3.872987 -0.274110 -0.407881 3 1 0 -2.974673 1.293655 -0.153498 4 6 0 -1.870245 -0.454225 0.168819 5 1 0 -1.890561 -1.530960 0.164549 6 6 0 -0.543774 0.169170 0.527603 7 1 0 -0.649182 1.246104 0.603767 8 1 0 -0.209905 -0.199039 1.492726 9 6 0 0.543784 -0.169399 -0.527511 10 1 0 0.209797 0.198636 -1.492659 11 1 0 0.649346 -1.246323 -0.603569 12 6 0 1.870176 0.454248 -0.168859 13 1 0 1.890334 1.530985 -0.164716 14 6 0 2.956295 -0.218975 0.146338 15 1 0 2.974879 -1.293441 0.153562 16 1 0 3.872989 0.274478 0.407711 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052159 1.3639026 1.3466839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0973076345 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) = -231.692535230 A.U. after 8 cycles Convg = 0.6306D-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 -0.000011327 0.000000347 -0.000038293 2 1 -0.000002492 -0.000000985 -0.000003229 3 1 -0.000002947 -0.000001206 0.000027056 4 6 0.000019679 0.000022997 0.000024179 5 1 0.000002112 0.000006953 0.000007604 6 6 -0.000031788 -0.000066414 0.000104065 7 1 -0.000007744 0.000000844 -0.000001555 8 1 0.000000892 -0.000019327 -0.000016393 9 6 0.000027755 0.000062819 -0.000102468 10 1 -0.000004900 0.000022320 0.000014226 11 1 0.000009951 -0.000000079 0.000004422 12 6 -0.000010257 -0.000022079 -0.000028777 13 1 -0.000002517 -0.000007481 -0.000006656 14 6 0.000006557 0.000000456 0.000039474 15 1 0.000003822 0.000000934 -0.000027358 16 1 0.000003204 -0.000000100 0.000003703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104065 RMS 0.000029190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122523 RMS 0.000017793 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 1 2 3 4 5 6 DE= -7.62D-07 DEPred=-8.42D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 7.63D-03 DXMaxT set to 6.08D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00242 0.01260 0.01741 Eigenvalues --- 0.02677 0.02681 0.02873 0.04086 0.04242 Eigenvalues --- 0.04307 0.05161 0.05370 0.08819 0.08961 Eigenvalues --- 0.12621 0.12843 0.14891 0.15998 0.16000 Eigenvalues --- 0.16000 0.16018 0.16149 0.20311 0.21719 Eigenvalues --- 0.22001 0.22027 0.27691 0.28504 0.29388 Eigenvalues --- 0.36912 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37309 0.37436 Eigenvalues --- 0.53931 0.62186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.91865164D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95063 0.07320 -0.01006 -0.01376 Iteration 1 RMS(Cart)= 0.00031603 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R2 2.03080 0.00000 0.00000 0.00002 0.00001 2.03081 R3 2.48715 0.00001 -0.00001 0.00005 0.00004 2.48718 R4 2.03511 0.00000 0.00000 0.00001 0.00000 2.03512 R5 2.85147 -0.00002 -0.00003 -0.00003 -0.00006 2.85141 R6 2.04990 0.00001 -0.00001 0.00002 0.00001 2.04991 R7 2.05147 -0.00002 -0.00002 -0.00005 -0.00007 2.05140 R8 2.93405 0.00012 0.00005 0.00039 0.00043 2.93449 R9 2.05147 -0.00002 -0.00002 -0.00005 -0.00006 2.05141 R10 2.04989 0.00001 -0.00001 0.00003 0.00002 2.04990 R11 2.85147 -0.00002 -0.00002 -0.00005 -0.00008 2.85140 R12 2.03511 0.00000 0.00000 0.00001 0.00000 2.03511 R13 2.48715 0.00001 -0.00001 0.00005 0.00004 2.48719 R14 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 R15 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 A1 2.03000 0.00000 -0.00002 0.00002 0.00000 2.03000 A2 2.12696 0.00000 0.00002 -0.00003 -0.00001 2.12695 A3 2.12622 0.00000 0.00000 0.00001 0.00000 2.12622 A4 2.08868 0.00002 -0.00004 0.00014 0.00010 2.08878 A5 2.17843 -0.00002 0.00003 -0.00016 -0.00013 2.17830 A6 2.01594 0.00000 0.00001 0.00002 0.00003 2.01597 A7 1.91923 0.00000 0.00004 0.00002 0.00007 1.91930 A8 1.91943 -0.00001 -0.00004 0.00006 0.00002 1.91945 A9 1.94345 0.00000 -0.00001 -0.00008 -0.00008 1.94337 A10 1.87989 0.00000 -0.00006 0.00018 0.00012 1.88001 A11 1.90950 0.00000 0.00004 -0.00006 -0.00003 1.90948 A12 1.89101 0.00000 0.00003 -0.00011 -0.00009 1.89092 A13 1.89098 0.00000 0.00002 -0.00008 -0.00006 1.89092 A14 1.90954 0.00000 0.00004 -0.00010 -0.00005 1.90948 A15 1.94343 0.00000 0.00000 -0.00005 -0.00006 1.94338 A16 1.87987 0.00000 -0.00007 0.00021 0.00014 1.88001 A17 1.91945 -0.00001 -0.00005 0.00006 0.00001 1.91946 A18 1.91925 0.00000 0.00006 -0.00003 0.00003 1.91928 A19 2.01595 0.00000 0.00002 0.00000 0.00002 2.01597 A20 2.17841 -0.00002 0.00002 -0.00013 -0.00011 2.17830 A21 2.08869 0.00002 -0.00004 0.00013 0.00009 2.08878 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12696 0.00000 0.00002 -0.00002 0.00000 2.12696 A24 2.03000 0.00000 -0.00002 0.00002 0.00000 2.03000 D1 0.00317 0.00000 -0.00005 0.00009 0.00004 0.00321 D2 3.12610 0.00000 -0.00010 -0.00011 -0.00021 3.12589 D3 -3.14141 -0.00002 -0.00015 -0.00045 -0.00060 3.14117 D4 -0.01848 -0.00003 -0.00020 -0.00064 -0.00085 -0.01932 D5 0.11845 0.00000 0.00055 -0.00081 -0.00026 0.11819 D6 2.18580 0.00000 0.00048 -0.00055 -0.00006 2.18573 D7 -2.00104 0.00000 0.00048 -0.00070 -0.00022 -2.00125 D8 -3.04111 0.00000 0.00051 -0.00100 -0.00050 -3.04160 D9 -0.97376 0.00000 0.00043 -0.00074 -0.00030 -0.97406 D10 1.12259 -0.00001 0.00043 -0.00089 -0.00045 1.12214 D11 1.02833 0.00001 0.00022 -0.00003 0.00019 1.02853 D12 -1.01663 0.00000 0.00027 -0.00018 0.00009 -1.01654 D13 3.14138 0.00000 0.00018 -0.00005 0.00013 3.14151 D14 -1.09681 0.00000 0.00015 0.00003 0.00018 -1.09663 D15 3.14141 0.00000 0.00020 -0.00012 0.00008 3.14150 D16 1.01624 0.00000 0.00010 0.00002 0.00012 1.01636 D17 3.14139 0.00000 0.00018 -0.00007 0.00011 3.14150 D18 1.09643 0.00000 0.00023 -0.00023 0.00001 1.09644 D19 -1.02874 -0.00001 0.00013 -0.00009 0.00004 -1.02870 D20 -1.12257 0.00000 -0.00038 0.00084 0.00046 -1.12211 D21 2.00110 0.00000 -0.00044 0.00061 0.00017 2.00127 D22 0.97375 0.00000 -0.00040 0.00075 0.00035 0.97410 D23 -2.18576 0.00000 -0.00045 0.00051 0.00006 -2.18571 D24 3.04109 0.00000 -0.00048 0.00102 0.00054 3.04164 D25 -0.11842 0.00000 -0.00053 0.00078 0.00025 -0.11817 D26 0.01844 0.00003 0.00023 0.00063 0.00086 0.01930 D27 -3.12613 0.00001 0.00012 0.00011 0.00022 -3.12591 D28 3.14142 0.00002 0.00017 0.00038 0.00055 -3.14122 D29 -0.00315 0.00000 0.00006 -0.00014 -0.00008 -0.00323 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-7.437503D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5526 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8235 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6726 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8147 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5048 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.964 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9754 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3515 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7098 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4065 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3468 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3452 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4084 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3506 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7084 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9764 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9648 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5053 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8137 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6731 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8236 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8658 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3104 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1814 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.1124 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0103 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0587 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7865 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.237 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.651 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2427 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.7921 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.3199 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9191 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.2485 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.988 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8426 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9898 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2263 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9884 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8207 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9427 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.3183 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6548 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.7917 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2351 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2418 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7851 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0567 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.114 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.01 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1806 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603685 -1.144875 0.892470 2 1 0 1.144187 -2.068615 0.974318 3 1 0 -0.467306 -1.221936 0.848670 4 6 0 1.218049 0.018348 0.851321 5 1 0 2.293359 0.055265 0.897525 6 6 0 0.527237 1.353229 0.718112 7 1 0 -0.547665 1.221973 0.781796 8 1 0 0.828433 2.009226 1.528950 9 6 0 0.884003 2.042679 -0.626526 10 1 0 0.582986 1.386572 -1.437340 11 1 0 1.958883 2.174115 -0.690163 12 6 0 0.192949 3.377429 -0.759842 13 1 0 -0.882350 3.340320 -0.806113 14 6 0 0.807124 4.540752 -0.801051 15 1 0 1.878098 4.617996 -0.757193 16 1 0 0.266471 5.464397 -0.883000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073376 0.000000 3 H 1.074652 1.824709 0.000000 4 C 1.316141 2.091889 2.092543 0.000000 5 H 2.072526 2.416063 3.042187 1.076935 0.000000 6 C 2.505349 3.486443 2.763627 1.508931 2.199110 7 H 2.634355 3.705050 2.446144 2.138059 3.073438 8 H 3.225519 4.127482 3.547129 2.138826 2.522433 9 C 3.542094 4.419631 3.828832 2.528544 2.873818 10 H 3.440446 4.250806 3.623985 2.741042 3.185804 11 H 3.918799 4.629793 4.448321 2.751788 2.668736 12 C 4.832192 5.794097 4.917052 3.863949 4.265602 13 H 5.021002 6.044283 4.870805 4.265473 4.876381 14 C 5.935972 6.851954 6.128158 4.832321 5.021319 15 H 6.128312 6.946044 6.494961 4.917290 4.871247 16 H 6.851897 7.808091 6.945801 5.794206 6.044605 6 7 8 9 10 6 C 0.000000 7 H 1.084758 0.000000 8 H 1.085591 1.752613 0.000000 9 C 1.552634 2.169471 2.156451 0.000000 10 H 2.156430 2.496003 3.040858 1.085591 0.000000 11 H 2.169493 3.058762 2.495910 1.084754 1.752595 12 C 2.528533 2.751572 2.741238 1.508935 2.138841 13 H 2.873800 2.668494 3.186080 2.199119 2.522457 14 C 3.542103 3.918566 3.440637 2.505342 3.225516 15 H 3.828845 4.448122 3.624076 2.763613 3.547114 16 H 4.419645 4.629528 4.251060 3.486442 4.127485 11 12 13 14 15 11 H 0.000000 12 C 2.138070 0.000000 13 H 3.073448 1.076933 0.000000 14 C 2.634353 1.316142 2.072531 0.000000 15 H 2.446135 2.092544 3.042190 1.074651 0.000000 16 H 3.705051 2.091892 2.416072 1.073378 1.824709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956242 0.219184 -0.146389 2 1 0 -3.872987 -0.274110 -0.407881 3 1 0 -2.974673 1.293655 -0.153498 4 6 0 -1.870245 -0.454225 0.168819 5 1 0 -1.890561 -1.530960 0.164549 6 6 0 -0.543774 0.169170 0.527603 7 1 0 -0.649182 1.246104 0.603767 8 1 0 -0.209905 -0.199039 1.492726 9 6 0 0.543784 -0.169399 -0.527511 10 1 0 0.209797 0.198636 -1.492659 11 1 0 0.649346 -1.246323 -0.603569 12 6 0 1.870176 0.454248 -0.168859 13 1 0 1.890334 1.530985 -0.164716 14 6 0 2.956295 -0.218975 0.146338 15 1 0 2.974879 -1.293441 0.153562 16 1 0 3.872989 0.274478 0.407711 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052159 1.3639026 1.3466839 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09912 -1.05402 -0.97646 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63805 -0.61330 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52800 -0.49668 -0.48254 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34210 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43792 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85536 0.90356 0.92876 Alpha virt. eigenvalues -- 0.94066 0.98690 0.99997 1.01565 1.01845 Alpha virt. eigenvalues -- 1.09454 1.10515 1.11893 1.12369 1.12463 Alpha virt. eigenvalues -- 1.19321 1.21508 1.27297 1.30305 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36846 1.39495 1.39596 1.42240 Alpha virt. eigenvalues -- 1.43030 1.46178 1.62116 1.66274 1.72141 Alpha virt. eigenvalues -- 1.76266 1.81101 1.98568 2.16370 2.22791 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195548 0.396014 0.399798 0.544572 -0.040996 -0.080066 2 H 0.396014 0.466144 -0.021667 -0.051143 -0.002116 0.002627 3 H 0.399798 -0.021667 0.469532 -0.054804 0.002310 -0.001949 4 C 0.544572 -0.051143 -0.054804 5.268823 0.398238 0.273849 5 H -0.040996 -0.002116 0.002310 0.398238 0.459330 -0.040150 6 C -0.080066 0.002627 -0.001949 0.273849 -0.040150 5.463040 7 H 0.001784 0.000055 0.002262 -0.049635 0.002211 0.391658 8 H 0.000949 -0.000059 0.000057 -0.045495 -0.000554 0.382670 9 C 0.000762 -0.000070 0.000056 -0.082192 -0.000135 0.234490 10 H 0.000918 -0.000010 0.000062 0.000958 0.000209 -0.049142 11 H 0.000182 0.000000 0.000003 -0.000107 0.001403 -0.043515 12 C -0.000055 0.000001 -0.000001 0.004462 -0.000033 -0.082192 13 H 0.000002 0.000000 0.000000 -0.000033 0.000000 -0.000135 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000764 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001784 0.000949 0.000762 0.000918 0.000182 -0.000055 2 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 3 H 0.002262 0.000057 0.000056 0.000062 0.000003 -0.000001 4 C -0.049635 -0.045495 -0.082192 0.000958 -0.000107 0.004462 5 H 0.002211 -0.000554 -0.000135 0.000209 0.001403 -0.000033 6 C 0.391658 0.382670 0.234490 -0.049142 -0.043515 -0.082192 7 H 0.499289 -0.022580 -0.043521 -0.001046 0.002816 -0.000109 8 H -0.022580 0.500977 -0.049136 0.003368 -0.001048 0.000959 9 C -0.043521 -0.049136 5.463037 0.382670 0.391655 0.273857 10 H -0.001046 0.003368 0.382670 0.500978 -0.022582 -0.045492 11 H 0.002816 -0.001048 0.391655 -0.022582 0.499286 -0.049631 12 C -0.000109 0.000959 0.273857 -0.045492 -0.049631 5.268816 13 H 0.001403 0.000209 -0.040149 -0.000554 0.002211 0.398238 14 C 0.000182 0.000918 -0.080069 0.000949 0.001784 0.544569 15 H 0.000003 0.000062 -0.001949 0.000057 0.002262 -0.054803 16 H 0.000000 -0.000010 0.002627 -0.000059 0.000055 -0.051143 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000033 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000135 0.000764 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040149 -0.080069 -0.001949 0.002627 10 H -0.000554 0.000949 0.000057 -0.000059 11 H 0.002211 0.001784 0.002262 0.000055 12 C 0.398238 0.544569 -0.054803 -0.051143 13 H 0.459325 -0.040994 0.002310 -0.002116 14 C -0.040994 5.195551 0.399798 0.396013 15 H 0.002310 0.399798 0.469530 -0.021667 16 H -0.002116 0.396013 -0.021667 0.466145 Mulliken atomic charges: 1 1 C -0.419414 2 H 0.210225 3 H 0.204340 4 C -0.207438 5 H 0.220280 6 C -0.451934 7 H 0.215227 8 H 0.228712 9 C -0.451934 10 H 0.228715 11 H 0.215227 12 C -0.207441 13 H 0.220283 14 C -0.419412 15 H 0.204341 16 H 0.210224 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004849 4 C 0.012842 6 C -0.007995 9 C -0.007992 12 C 0.012842 14 C -0.004847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8994 YY= -36.1948 ZZ= -42.0929 XY= -0.0380 XZ= 1.6291 YZ= -0.2363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1629 YY= 2.8675 ZZ= -3.0305 XY= -0.0380 XZ= 1.6291 YZ= -0.2363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0003 ZZZ= 0.0002 XYY= 0.0002 XXY= 0.0002 XXZ= -0.0010 XZZ= -0.0005 YZZ= -0.0005 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0959 YYYY= -93.2250 ZZZZ= -87.8309 XXXY= 3.8954 XXXZ= 36.2354 YYYX= -1.7137 YYYZ= -0.1171 ZZZX= 1.0258 ZZZY= -1.3298 XXYY= -183.2025 XXZZ= -217.8865 YYZZ= -33.4048 XXYZ= 1.2454 YYXZ= 0.6222 ZZXY= -0.2048 N-N= 2.130973076345D+02 E-N=-9.643697163393D+02 KE= 2.312830937184D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\22-Oct-2012\0\\# opt hf/3-21g geom=connectivity\\hexadiene app optimisation\\0,1\C,0.60 36845708,-1.1448754126,0.8924704551\H,1.1441870588,-2.068615097,0.9743 176019\H,-0.4673061468,-1.2219358446,0.848670054\C,1.2180494107,0.0183 481441,0.8513208982\H,2.2933593799,0.0552651627,0.897524801\C,0.527237 3701,1.3532290796,0.7181118318\H,-0.5476652424,1.2219728291,0.78179647 81\H,0.8284328765,2.0092260897,1.5289496451\C,0.8840031071,2.042679251 3,-0.6265256953\H,0.5829862559,1.3865719144,-1.4373399148\H,1.95888309 3,2.1741148317,-0.6901633669\C,0.1929491419,3.3774286634,-0.7598424458 \H,-0.8823497484,3.340319792,-0.8061125805\C,0.8071243644,4.5407522193 ,-0.8010506799\H,1.8780979667,4.617996076,-0.757193107\H,0.2664713517, 5.4643971208,-0.882999715\\Version=EM64L-G09RevC.01\State=1-A\HF=-231. 6925352\RMSD=6.306e-09\RMSF=2.919e-05\Dipole=0.0000186,0.0000048,-0.00 00102\Quadrupole=2.0988574,0.6324009,-2.7312583,0.1572789,0.3415579,0. 2071916\PG=C01 [X(C6H10)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 1 minutes 2.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 16:06:39 2012.