Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003411/Gau-21251.inp" -scrdir="/home/scan-user-1/run/10003411/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Oct-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.618607.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.77385 2.89645 -0.42262 H -4.19402 2.12564 -0.88583 H -5.83604 2.79344 -0.34498 C -4.1629 4.00318 0.06571 H -4.74273 4.77399 0.52891 C -2.63413 4.15143 -0.04603 H -2.38072 5.18845 -0.11869 H -2.28885 3.63788 -0.91892 C -1.96704 3.54629 1.20313 H -0.90484 3.64929 1.12549 H -2.31233 4.05984 2.07602 C -2.33176 2.05376 1.30771 H -1.64934 1.3669 1.76315 C -3.51703 1.61027 0.8229 H -3.77044 0.57326 0.89557 H -4.19944 2.29713 0.36746 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.773848 2.896452 -0.422625 2 1 0 -4.194024 2.125643 -0.885829 3 1 0 -5.836044 2.793443 -0.344985 4 6 0 -4.162903 4.003177 0.065711 5 1 0 -4.742727 4.773986 0.528914 6 6 0 -2.634134 4.151431 -0.046030 7 1 0 -2.380724 5.188448 -0.118695 8 1 0 -2.288846 3.637880 -0.918922 9 6 0 -1.967042 3.546287 1.203125 10 1 0 -0.904845 3.649294 1.125487 11 1 0 -2.312329 4.059838 2.076018 12 6 0 -2.331762 2.053758 1.307708 13 1 0 -1.649345 1.366897 1.763151 14 6 0 -3.517027 1.610272 0.822904 15 1 0 -3.770436 0.573255 0.895568 16 1 0 -4.199444 2.297133 0.367460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210285 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367701 4.234690 2.514809 3.109057 10 H 4.234691 4.145553 5.216464 3.444314 4.043534 11 H 3.695370 4.006797 4.458876 2.732978 2.968226 12 C 3.109335 2.878331 3.944429 2.948875 3.717379 13 H 4.108488 3.750757 4.899767 4.018613 4.764515 14 C 2.187510 1.908848 2.853366 2.591620 3.405562 15 H 2.853368 2.400564 3.276422 3.550642 4.327346 16 H 1.146018 1.264979 1.852664 1.732909 2.540871 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 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.463607 4.322095 3.572092 2.272510 2.483995 14 C 2.827019 3.870547 2.941697 2.509019 3.327561 15 H 3.870547 4.925447 3.857383 3.490808 4.210284 16 H 2.461623 3.450187 2.665101 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748438 0.381266 0.126805 2 1 0 -1.369004 0.880965 0.993541 3 1 0 -2.607148 0.768284 -0.380869 4 6 0 -1.141411 -0.741798 -0.327964 5 1 0 -1.520845 -1.241497 -1.194699 6 6 0 0.094492 -1.298813 0.402705 7 1 0 0.128097 -2.362016 0.287077 8 1 0 0.033962 -1.054891 1.442771 9 6 0 1.369148 -0.676676 -0.197127 10 1 0 2.227860 -1.063693 0.310546 11 1 0 1.429678 -0.920597 -1.237193 12 6 0 1.320782 0.853542 -0.030709 13 1 0 2.229061 1.409140 0.075315 14 6 0 0.127847 1.496446 -0.018545 15 1 0 0.094243 2.559649 0.097084 16 1 0 -0.780431 0.940848 -0.124568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0059376 3.8753534 2.3984564 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6592839462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.47D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.450654150 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0060 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18554 -10.17852 -10.17741 -10.17720 -10.17094 Alpha occ. eigenvalues -- -10.13357 -0.84697 -0.76565 -0.72637 -0.62194 Alpha occ. eigenvalues -- -0.59727 -0.52283 -0.49805 -0.44878 -0.44459 Alpha occ. eigenvalues -- -0.41389 -0.39531 -0.37629 -0.36530 -0.33414 Alpha occ. eigenvalues -- -0.32205 -0.23553 -0.17916 Alpha virt. eigenvalues -- -0.00226 0.02376 0.11485 0.13557 0.13925 Alpha virt. eigenvalues -- 0.15042 0.17228 0.18066 0.18948 0.19650 Alpha virt. eigenvalues -- 0.20578 0.23699 0.26131 0.28972 0.32662 Alpha virt. eigenvalues -- 0.36315 0.38865 0.48708 0.51512 0.54093 Alpha virt. eigenvalues -- 0.55522 0.57896 0.59142 0.60393 0.62290 Alpha virt. eigenvalues -- 0.64400 0.66390 0.70007 0.74040 0.75166 Alpha virt. eigenvalues -- 0.76476 0.80557 0.82502 0.83516 0.85194 Alpha virt. eigenvalues -- 0.87223 0.87601 0.89671 0.90272 0.91871 Alpha virt. eigenvalues -- 0.93003 0.95619 0.99688 1.04165 1.11713 Alpha virt. eigenvalues -- 1.12449 1.22754 1.23495 1.29054 1.34186 Alpha virt. eigenvalues -- 1.35778 1.42317 1.44376 1.52133 1.58924 Alpha virt. eigenvalues -- 1.60088 1.64654 1.74523 1.79820 1.81273 Alpha virt. eigenvalues -- 1.86469 1.89168 1.89402 1.91464 1.97407 Alpha virt. eigenvalues -- 1.99872 2.01753 2.02168 2.04754 2.09659 Alpha virt. eigenvalues -- 2.16075 2.17608 2.22509 2.24526 2.25807 Alpha virt. eigenvalues -- 2.27023 2.29710 2.36362 2.41565 2.42636 Alpha virt. eigenvalues -- 2.44439 2.44612 2.46561 2.49873 2.51760 Alpha virt. eigenvalues -- 2.54529 2.58666 2.60592 2.64887 2.69727 Alpha virt. eigenvalues -- 2.71639 2.74006 2.78534 2.84167 2.85242 Alpha virt. eigenvalues -- 2.91586 2.97238 2.98427 2.99013 3.08369 Alpha virt. eigenvalues -- 3.19695 3.30855 3.33631 3.35695 3.36703 Alpha virt. eigenvalues -- 3.47422 3.49865 3.56047 3.64938 3.72161 Alpha virt. eigenvalues -- 4.01839 4.21977 4.32977 4.49887 4.54776 Alpha virt. eigenvalues -- 4.65469 4.76329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244841 0.482858 0.361531 0.696501 -0.041428 -0.049924 2 H 0.482858 0.622090 -0.038886 -0.025410 0.005272 -0.011757 3 H 0.361531 -0.038886 0.572434 -0.033121 -0.008073 0.005426 4 C 0.696501 -0.025410 -0.033121 5.021923 0.391671 0.372852 5 H -0.041428 0.005272 -0.008073 0.391671 0.611278 -0.043037 6 C -0.049924 -0.011757 0.005426 0.372852 -0.043037 4.913125 7 H 0.004857 0.000278 -0.000220 -0.029198 -0.005545 0.371715 8 H -0.005728 0.005373 0.000108 -0.040261 0.004422 0.393210 9 C -0.003438 0.002765 -0.000230 -0.035210 0.000989 0.363199 10 H 0.000227 -0.000093 0.000005 0.006000 -0.000131 -0.034972 11 H 0.000641 0.000081 0.000025 -0.006858 0.001756 -0.034116 12 C -0.006874 0.003354 0.000454 -0.010820 0.000430 -0.037468 13 H -0.001205 -0.000732 0.000012 -0.001742 0.000004 0.004402 14 C -0.232758 -0.045556 0.005564 -0.107245 0.000825 0.003884 15 H 0.018907 0.009577 -0.001212 0.006369 -0.000079 -0.000453 16 H -0.184610 -0.153623 0.012125 -0.111202 -0.002471 0.005936 7 8 9 10 11 12 1 C 0.004857 -0.005728 -0.003438 0.000227 0.000641 -0.006874 2 H 0.000278 0.005373 0.002765 -0.000093 0.000081 0.003354 3 H -0.000220 0.000108 -0.000230 0.000005 0.000025 0.000454 4 C -0.029198 -0.040261 -0.035210 0.006000 -0.006858 -0.010820 5 H -0.005545 0.004422 0.000989 -0.000131 0.001756 0.000430 6 C 0.371715 0.393210 0.363199 -0.034972 -0.034116 -0.037468 7 H 0.630290 -0.034658 -0.033314 -0.003380 -0.003355 0.004569 8 H -0.034658 0.612259 -0.040904 -0.004281 0.006093 -0.003116 9 C -0.033314 -0.040904 4.934572 0.378826 0.382084 0.372072 10 H -0.003380 -0.004281 0.378826 0.635464 -0.037024 -0.035525 11 H -0.003355 0.006093 0.382084 -0.037024 0.612524 -0.034835 12 C 0.004569 -0.003116 0.372072 -0.035525 -0.034835 4.804943 13 H -0.000240 0.000084 -0.055001 -0.006308 0.002368 0.377555 14 C 0.000463 -0.000946 -0.050305 0.003471 -0.004451 0.679870 15 H 0.000013 0.000005 0.007190 -0.000105 -0.000178 -0.024175 16 H -0.001128 -0.003532 -0.017955 -0.000031 0.000186 -0.030635 13 14 15 16 1 C -0.001205 -0.232758 0.018907 -0.184610 2 H -0.000732 -0.045556 0.009577 -0.153623 3 H 0.000012 0.005564 -0.001212 0.012125 4 C -0.001742 -0.107245 0.006369 -0.111202 5 H 0.000004 0.000825 -0.000079 -0.002471 6 C 0.004402 0.003884 -0.000453 0.005936 7 H -0.000240 0.000463 0.000013 -0.001128 8 H 0.000084 -0.000946 0.000005 -0.003532 9 C -0.055001 -0.050305 0.007190 -0.017955 10 H -0.006308 0.003471 -0.000105 -0.000031 11 H 0.002368 -0.004451 -0.000178 0.000186 12 C 0.377555 0.679870 -0.024175 -0.030635 13 H 0.657345 -0.047603 -0.014192 0.009733 14 C -0.047603 5.185367 0.342139 0.527170 15 H -0.014192 0.342139 0.662643 -0.074852 16 H 0.009733 0.527170 -0.074852 0.819331 Mulliken charges: 1 1 C -0.284400 2 H 0.144408 3 H 0.124057 4 C -0.094249 5 H 0.084115 6 C -0.222024 7 H 0.098853 8 H 0.111872 9 C -0.205341 10 H 0.097859 11 H 0.115059 12 C -0.059800 13 H 0.075520 14 C -0.259888 15 H 0.068402 16 H 0.205558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015935 4 C -0.010134 6 C -0.011300 9 C 0.007577 12 C 0.015720 14 C 0.014072 Electronic spatial extent (au): = 569.3591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1796 Y= -0.1694 Z= -0.0444 Tot= 0.2508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8816 YY= -37.9535 ZZ= -38.6543 XY= -2.1107 XZ= 1.1694 YZ= 1.1397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9482 YY= -0.1237 ZZ= -0.8245 XY= -2.1107 XZ= 1.1694 YZ= 1.1397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3550 YYY= -1.2403 ZZZ= -0.0873 XYY= -0.1359 XXY= 4.5509 XXZ= -2.8984 XZZ= -1.2306 YZZ= -2.5188 YYZ= 0.0889 XYZ= -0.9198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.8672 YYYY= -306.2424 ZZZZ= -76.4155 XXXY= -8.6449 XXXZ= 10.9881 YYYX= -2.3904 YYYZ= 3.6056 ZZZX= 0.7164 ZZZY= 2.1299 XXYY= -115.6783 XXZZ= -78.0882 YYZZ= -67.3370 XXYZ= 0.7826 YYXZ= 1.9803 ZZXY= -1.8571 N-N= 2.346592839462D+02 E-N=-1.011854433932D+03 KE= 2.330636517749D+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 -0.051752174 0.111768892 -0.089215119 2 1 -0.015654631 0.009410440 -0.051536504 3 1 -0.010891106 -0.007213122 0.001026797 4 6 0.002098020 0.026703775 -0.051057505 5 1 -0.004410120 0.007029166 0.007461319 6 6 -0.027990406 -0.004014343 0.026692140 7 1 0.004676307 0.016747232 -0.003871073 8 1 0.006525972 -0.005879561 -0.013896238 9 6 -0.011699716 -0.026678183 -0.016211750 10 1 0.017832093 0.003310773 0.001843017 11 1 -0.001444664 0.010442673 0.015727806 12 6 -0.032037128 0.013025914 -0.016143397 13 1 0.012190928 -0.006804326 0.005810948 14 6 0.075673509 -0.066114351 0.078759735 15 1 -0.001578437 -0.016941953 0.000212660 16 1 0.038461552 -0.064793026 0.104397165 ------------------------------------------------------------------- Cartesian Forces: Max 0.111768892 RMS 0.037775056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.786985964 RMS 0.168337712 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.29104593D+00 EMin= 2.36824138D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.30492773 RMS(Int)= 0.01334765 Iteration 2 RMS(Cart)= 0.04564052 RMS(Int)= 0.00087040 Iteration 3 RMS(Cart)= 0.00085514 RMS(Int)= 0.00082712 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00082712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00705 0.00000 0.00148 0.00148 2.02348 R2 2.02201 0.01158 0.00000 0.00242 0.00242 2.02443 R3 2.56096 -0.00742 0.00000 -0.00141 -0.00141 2.55955 R4 2.02201 0.01068 0.00000 0.00224 0.00224 2.02424 R5 2.91018 0.05250 0.00000 0.01160 0.01160 2.92177 R6 2.02201 0.01760 0.00000 0.00368 0.00368 2.02569 R7 2.02201 0.01626 0.00000 0.00340 0.00340 2.02541 R8 2.91018 0.24438 0.00000 0.05397 0.05397 2.96415 R9 2.02201 0.01789 0.00000 0.00374 0.00374 2.02575 R10 2.02201 0.01831 0.00000 0.00383 0.00383 2.02584 R11 2.91018 0.12705 0.00000 0.02806 0.02806 2.93824 R12 2.02201 0.01462 0.00000 0.00306 0.00306 2.02507 R13 2.56096 -0.11566 0.00000 -0.02200 -0.02200 2.53896 R14 2.02201 0.01681 0.00000 0.00352 0.00352 2.02552 R15 2.02201 -0.11056 0.00000 -0.02314 -0.02314 1.99887 A1 2.09440 -0.01483 0.00000 -0.00356 -0.00358 2.09082 A2 2.09440 0.01883 0.00000 0.00452 0.00450 2.09889 A3 2.09440 -0.00400 0.00000 -0.00096 -0.00098 2.09342 A4 2.09440 -0.06622 0.00000 -0.01524 -0.01531 2.07909 A5 2.09440 0.13500 0.00000 0.03110 0.03104 2.12543 A6 2.09440 -0.06878 0.00000 -0.01586 -0.01592 2.07847 A7 1.91063 -0.20249 0.00000 -0.04751 -0.04581 1.86482 A8 1.91063 -0.15940 0.00000 -0.03524 -0.03716 1.87347 A9 1.91063 0.60852 0.00000 0.14081 0.14127 2.05190 A10 1.91063 0.07906 0.00000 0.01622 0.01438 1.92501 A11 1.91063 -0.25169 0.00000 -0.05972 -0.05841 1.85222 A12 1.91063 -0.07400 0.00000 -0.01457 -0.01557 1.89506 A13 1.91063 -0.26773 0.00000 -0.06262 -0.06120 1.84943 A14 1.91063 -0.15333 0.00000 -0.03342 -0.03434 1.87629 A15 1.91063 0.78699 0.00000 0.18211 0.18307 2.09370 A16 1.91063 0.10170 0.00000 0.02084 0.01758 1.92821 A17 1.91063 -0.25651 0.00000 -0.05965 -0.05806 1.85257 A18 1.91063 -0.21113 0.00000 -0.04726 -0.04891 1.86173 A19 2.09440 -0.19473 0.00000 -0.04490 -0.04491 2.04948 A20 2.09440 0.38197 0.00000 0.08800 0.08798 2.18238 A21 2.09440 -0.18724 0.00000 -0.04310 -0.04311 2.05128 A22 2.09440 -0.00670 0.00000 -0.00161 -0.00164 2.09276 A23 2.09440 0.00977 0.00000 0.00234 0.00231 2.09671 A24 2.09440 -0.00307 0.00000 -0.00074 -0.00077 2.09363 D1 3.14159 -0.08487 0.00000 -0.02254 -0.02254 3.11905 D2 0.00000 -0.00549 0.00000 -0.00133 -0.00133 -0.00133 D3 0.00000 -0.04230 0.00000 -0.01129 -0.01129 -0.01130 D4 3.14159 0.03708 0.00000 0.00991 0.00992 -3.13168 D5 2.61799 -0.14523 0.00000 -0.03809 -0.03741 2.58059 D6 0.52360 -0.02045 0.00000 -0.00729 -0.00789 0.51571 D7 -1.57080 -0.20485 0.00000 -0.05410 -0.05418 -1.62498 D8 -0.52360 -0.06585 0.00000 -0.01689 -0.01621 -0.53980 D9 -2.61799 0.05894 0.00000 0.01392 0.01331 -2.60468 D10 1.57080 -0.12546 0.00000 -0.03289 -0.03298 1.53782 D11 3.14159 0.11787 0.00000 0.03029 0.03032 -3.11128 D12 -1.04720 -0.01542 0.00000 -0.00300 -0.00198 -1.04918 D13 1.04720 0.11404 0.00000 0.03017 0.03179 1.07898 D14 -1.04720 0.08838 0.00000 0.02176 0.02021 -1.02699 D15 1.04720 -0.04490 0.00000 -0.01153 -0.01209 1.03511 D16 3.14159 0.08456 0.00000 0.02164 0.02168 -3.11992 D17 1.04720 -0.01423 0.00000 -0.00386 -0.00492 1.04228 D18 3.14159 -0.14751 0.00000 -0.03715 -0.03722 3.10438 D19 -1.04720 -0.01805 0.00000 -0.00398 -0.00345 -1.05065 D20 2.61799 -0.08940 0.00000 -0.02349 -0.02368 2.59431 D21 -0.52360 -0.12846 0.00000 -0.03392 -0.03411 -0.55771 D22 0.52360 -0.08635 0.00000 -0.02179 -0.02064 0.50296 D23 -2.61799 -0.12541 0.00000 -0.03222 -0.03107 -2.64907 D24 -1.57080 0.07545 0.00000 0.01816 0.01721 -1.55359 D25 1.57080 0.03640 0.00000 0.00773 0.00678 1.57758 D26 3.14159 0.01781 0.00000 0.00476 0.00477 -3.13683 D27 0.00000 -0.03797 0.00000 -0.00997 -0.00997 -0.00997 D28 0.00000 -0.02124 0.00000 -0.00567 -0.00567 -0.00567 D29 -3.14159 -0.07703 0.00000 -0.02040 -0.02041 3.12119 Item Value Threshold Converged? Maximum Force 0.786986 0.000450 NO RMS Force 0.168338 0.000300 NO Maximum Displacement 1.002514 0.001800 NO RMS Displacement 0.343376 0.001200 NO Predicted change in Energy=-4.386090D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951763 3.212799 -0.713593 2 1 0 -4.440715 2.424683 -1.227669 3 1 0 -6.022466 3.247077 -0.721760 4 6 0 -4.249545 4.172335 -0.064961 5 1 0 -4.778821 4.963855 0.425750 6 6 0 -2.703664 4.171427 -0.036922 7 1 0 -2.392898 5.196895 -0.006686 8 1 0 -2.367971 3.707807 -0.943082 9 6 0 -2.000076 3.467095 1.175208 10 1 0 -0.947424 3.602434 1.024374 11 1 0 -2.318430 3.967691 2.068124 12 6 0 -2.209985 1.945707 1.417844 13 1 0 -1.400933 1.400283 1.860916 14 6 0 -3.331014 1.265344 1.125351 15 1 0 -3.388041 0.215137 1.331992 16 1 0 -4.161731 1.766626 0.704075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070781 0.000000 3 H 1.071283 1.853163 0.000000 4 C 1.354453 2.107777 2.104931 0.000000 5 H 2.096237 3.048853 2.410552 1.071183 0.000000 6 C 2.535902 2.736118 3.512531 1.546136 2.268983 7 H 3.314234 3.656435 4.181732 2.121381 2.435967 8 H 2.640773 2.454316 3.690066 2.127723 3.043608 9 C 3.513502 3.580107 4.452698 2.663737 3.243979 10 H 4.382587 4.319939 5.378783 3.523555 4.109916 11 H 3.904133 4.212745 4.692827 2.884638 3.121419 12 C 3.696740 3.493467 4.561412 3.363983 4.085631 13 H 4.745704 4.452980 5.607088 4.416771 5.115552 14 C 3.130675 2.848194 3.818770 3.272788 4.032936 15 H 3.951661 3.541480 4.511182 4.284050 5.030494 16 H 2.173787 2.059734 2.772558 2.527165 3.268109 6 7 8 9 10 6 C 0.000000 7 H 1.071949 0.000000 8 H 1.071801 1.759216 0.000000 9 C 1.568560 2.131524 2.163433 0.000000 10 H 2.129432 2.386375 2.428978 1.071981 0.000000 11 H 2.149682 2.412743 3.022805 1.072028 1.761387 12 C 2.704421 3.554289 2.950241 1.554849 2.119817 13 H 3.602518 4.345825 3.757956 2.258512 2.398946 14 C 3.192142 4.197460 3.342379 2.573245 3.339714 15 H 4.241996 5.253598 4.291299 3.539246 4.186289 16 H 2.908282 3.924373 3.114303 2.790397 3.715447 11 12 13 14 15 11 H 0.000000 12 C 2.126744 0.000000 13 H 2.734286 1.071619 0.000000 14 C 3.035923 1.343560 2.069899 0.000000 15 H 3.970846 2.095247 2.373380 1.071861 0.000000 16 H 3.178533 2.085868 3.015708 1.057756 1.843908 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 -1.843693 0.980370 0.164416 2 1 0 -1.367600 1.317551 1.062311 3 1 0 -2.557568 1.609266 -0.328045 4 6 0 -1.556305 -0.242217 -0.342765 5 1 0 -2.058648 -0.569634 -1.230393 6 6 0 -0.542993 -1.189437 0.340249 7 1 0 -0.878603 -2.190218 0.153491 8 1 0 -0.567212 -0.979195 1.390949 9 6 0 0.946916 -1.131583 -0.146788 10 1 0 1.471653 -1.874434 0.420634 11 1 0 0.955231 -1.380874 -1.189394 12 6 0 1.762576 0.183545 0.003849 13 1 0 2.818497 0.093980 0.163146 14 6 0 1.247326 1.422649 -0.061667 15 1 0 1.888280 2.274517 0.049620 16 1 0 0.213010 1.559090 -0.236087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9198372 2.8298593 1.9318423 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8523650960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.87D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975027 -0.003166 0.007609 0.221935 Ang= -25.66 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606107595 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0097 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 0.012892147 0.034772459 0.013016930 2 1 0.001075023 -0.007714059 -0.007362285 3 1 -0.010562711 -0.003057277 -0.002421508 4 6 0.011824772 -0.030312734 -0.018482094 5 1 -0.003788193 0.008876042 0.008084769 6 6 -0.026808077 -0.014978333 0.020066218 7 1 0.008850168 0.014336582 -0.003550588 8 1 0.007181554 -0.003895924 -0.013430838 9 6 -0.018194237 -0.026065464 -0.012016691 10 1 0.015832465 0.007154116 0.002996614 11 1 0.001729318 0.010504738 0.015617313 12 6 -0.023336994 0.015783260 -0.017686475 13 1 0.012677759 -0.001623272 0.005318448 14 6 0.026869919 0.005867540 0.011283732 15 1 -0.002492480 -0.010227541 0.001628090 16 1 -0.013750432 0.000579867 -0.003061637 ------------------------------------------------------------------- Cartesian Forces: Max 0.034772459 RMS 0.014106414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028658420 RMS 0.010005001 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= -1.55D-01 DEPred=-4.39D-01 R= 3.54D-01 Trust test= 3.54D-01 RLast= 3.24D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01216 0.01231 Eigenvalues --- 0.02681 0.02682 0.02682 0.02697 0.03402 Eigenvalues --- 0.03727 0.05282 0.05377 0.09869 0.10231 Eigenvalues --- 0.13224 0.13429 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.22000 0.22030 Eigenvalues --- 0.22222 0.28157 0.28515 0.28519 0.37060 Eigenvalues --- 0.37189 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53531 Eigenvalues --- 0.53916 4.11615 RFO step: Lambda=-6.15569705D-02 EMin= 2.36823552D-03 Quartic linear search produced a step of 0.71733. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.23090487 RMS(Int)= 0.01410345 Iteration 2 RMS(Cart)= 0.02771902 RMS(Int)= 0.00148283 Iteration 3 RMS(Cart)= 0.00049644 RMS(Int)= 0.00146409 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00146409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02348 0.00973 0.00106 0.02742 0.02848 2.05196 R2 2.02443 0.01048 0.00174 0.02825 0.02999 2.05442 R3 2.55955 -0.02032 -0.00101 -0.04243 -0.04344 2.51610 R4 2.02424 0.01213 0.00160 0.03360 0.03520 2.05945 R5 2.92177 -0.01131 0.00832 -0.05977 -0.05145 2.87033 R6 2.02569 0.01618 0.00264 0.04372 0.04636 2.07205 R7 2.02541 0.01529 0.00244 0.04143 0.04387 2.06928 R8 2.96415 0.00197 0.03871 -0.06951 -0.03080 2.93335 R9 2.02575 0.01603 0.00269 0.04316 0.04585 2.07160 R10 2.02584 0.01740 0.00275 0.04721 0.04996 2.07580 R11 2.93824 -0.01055 0.02013 -0.08036 -0.06023 2.87801 R12 2.02507 0.01260 0.00219 0.03374 0.03593 2.06100 R13 2.53896 -0.00910 -0.01578 0.01693 0.00115 2.54011 R14 2.02552 0.01047 0.00252 0.02653 0.02905 2.05457 R15 1.99887 0.01229 -0.01660 0.07337 0.05677 2.05564 A1 2.09082 -0.00555 -0.00257 -0.02936 -0.03213 2.05869 A2 2.09889 0.00273 0.00323 0.01136 0.01439 2.11328 A3 2.09342 0.00280 -0.00070 0.01773 0.01683 2.11025 A4 2.07909 -0.00560 -0.01098 -0.00397 -0.01645 2.06264 A5 2.12543 0.01623 0.02226 0.03602 0.05685 2.18228 A6 2.07847 -0.01069 -0.01142 -0.03359 -0.04639 2.03208 A7 1.86482 -0.00560 -0.03286 0.01102 -0.01956 1.84527 A8 1.87347 -0.00531 -0.02666 0.06850 0.03642 1.90989 A9 2.05190 0.02309 0.10134 -0.05927 0.03960 2.09150 A10 1.92501 0.00014 0.01031 -0.06867 -0.05858 1.86643 A11 1.85222 -0.01106 -0.04190 -0.01991 -0.05986 1.79236 A12 1.89506 -0.00192 -0.01117 0.06012 0.04461 1.93967 A13 1.84943 -0.00947 -0.04390 0.01021 -0.03190 1.81754 A14 1.87629 -0.00420 -0.02463 0.06364 0.03500 1.91130 A15 2.09370 0.02807 0.13132 -0.08557 0.04411 2.13782 A16 1.92821 -0.00119 0.01261 -0.09720 -0.08628 1.84193 A17 1.85257 -0.00767 -0.04165 0.02546 -0.01412 1.83845 A18 1.86173 -0.00664 -0.03508 0.07108 0.03125 1.89298 A19 2.04948 -0.02013 -0.03222 -0.04458 -0.07709 1.97239 A20 2.18238 0.02866 0.06311 0.02147 0.08425 2.26663 A21 2.05128 -0.00854 -0.03093 0.02275 -0.00854 2.04274 A22 2.09276 -0.00175 -0.00118 -0.00885 -0.01034 2.08241 A23 2.09671 0.00742 0.00166 0.04174 0.04309 2.13979 A24 2.09363 -0.00569 -0.00055 -0.03335 -0.03422 2.05941 D1 3.11905 -0.00356 -0.01617 -0.07151 -0.08811 3.03094 D2 -0.00133 0.00032 -0.00095 0.01500 0.01449 0.01316 D3 -0.01130 -0.00188 -0.00810 -0.04261 -0.05115 -0.06245 D4 -3.13168 0.00200 0.00711 0.04391 0.05145 -3.08023 D5 2.58059 -0.00745 -0.02683 -0.16988 -0.19595 2.38463 D6 0.51571 -0.00200 -0.00566 -0.13060 -0.13561 0.38010 D7 -1.62498 -0.01137 -0.03887 -0.22494 -0.26418 -1.88916 D8 -0.53980 -0.00363 -0.01162 -0.08374 -0.09529 -0.63510 D9 -2.60468 0.00183 0.00955 -0.04446 -0.03495 -2.63963 D10 1.53782 -0.00755 -0.02366 -0.13880 -0.16352 1.37429 D11 -3.11128 0.00722 0.02175 0.09751 0.12007 -2.99120 D12 -1.04918 -0.00107 -0.00142 0.02148 0.02100 -1.02817 D13 1.07898 0.00670 0.02280 0.11178 0.13731 1.21629 D14 -1.02699 0.00602 0.01450 0.05943 0.07275 -0.95424 D15 1.03511 -0.00227 -0.00867 -0.01660 -0.02632 1.00879 D16 -3.11992 0.00550 0.01555 0.07370 0.08999 -3.02993 D17 1.04228 -0.00077 -0.00353 -0.00106 -0.00627 1.03601 D18 3.10438 -0.00906 -0.02670 -0.07709 -0.10534 2.99904 D19 -1.05065 -0.00129 -0.00248 0.01321 0.01097 -1.03968 D20 2.59431 -0.00427 -0.01699 -0.07840 -0.09645 2.49786 D21 -0.55771 -0.00616 -0.02447 -0.12094 -0.14581 -0.70352 D22 0.50296 -0.00394 -0.01481 -0.05632 -0.07071 0.43225 D23 -2.64907 -0.00582 -0.02229 -0.09885 -0.12007 -2.76914 D24 -1.55359 0.00442 0.01234 0.00856 0.02057 -1.53302 D25 1.57758 0.00254 0.00486 -0.03397 -0.02880 1.54878 D26 -3.13683 0.00124 0.00342 0.02532 0.02920 -3.10763 D27 -0.00997 -0.00085 -0.00715 -0.01086 -0.01754 -0.02751 D28 -0.00567 -0.00071 -0.00407 -0.01762 -0.02216 -0.02783 D29 3.12119 -0.00279 -0.01464 -0.05380 -0.06890 3.05229 Item Value Threshold Converged? Maximum Force 0.028658 0.000450 NO RMS Force 0.010005 0.000300 NO Maximum Displacement 0.702349 0.001800 NO RMS Displacement 0.248722 0.001200 NO Predicted change in Energy=-8.868011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.053279 3.455591 -0.917951 2 1 0 -4.631391 2.722925 -1.599336 3 1 0 -6.127811 3.618339 -0.946129 4 6 0 -4.273938 4.172305 -0.110645 5 1 0 -4.733876 4.966416 0.477178 6 6 0 -2.759230 4.076984 -0.050118 7 1 0 -2.398175 5.111066 0.000748 8 1 0 -2.383179 3.653507 -0.987304 9 6 0 -2.075457 3.416184 1.176796 10 1 0 -1.008773 3.624262 1.033142 11 1 0 -2.360075 3.955889 2.090218 12 6 0 -2.160428 1.921027 1.453824 13 1 0 -1.237416 1.510492 1.864911 14 6 0 -3.199991 1.078639 1.325444 15 1 0 -3.077252 0.035183 1.605107 16 1 0 -4.185207 1.408385 1.003077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085852 0.000000 3 H 1.087152 1.862181 0.000000 4 C 1.331464 2.108240 2.107547 0.000000 5 H 2.081105 3.058703 2.405445 1.089812 0.000000 6 C 2.530202 2.781823 3.515754 1.518911 2.228981 7 H 3.261009 3.640156 4.127346 2.100516 2.388181 8 H 2.678323 2.508988 3.745023 2.147709 3.064999 9 C 3.641009 3.836706 4.579219 2.657545 3.155927 10 H 4.493689 4.567899 5.488360 3.502842 3.998358 11 H 4.068504 4.504651 4.850688 2.924638 3.042695 12 C 4.043364 4.008801 4.937689 3.461610 4.104981 13 H 5.107694 4.999006 6.021705 4.495391 5.108272 14 C 3.757313 3.647865 4.492466 3.575820 4.264642 15 H 4.687184 4.461811 5.352917 4.635908 5.322939 16 H 2.938529 2.949517 3.529449 2.981192 3.638295 6 7 8 9 10 6 C 0.000000 7 H 1.096482 0.000000 8 H 1.095018 1.760952 0.000000 9 C 1.552263 2.088028 2.198714 0.000000 10 H 2.107726 2.281855 2.443777 1.096242 0.000000 11 H 2.180602 2.387837 3.092428 1.098466 1.747399 12 C 2.696027 3.513446 3.001702 1.522977 2.098641 13 H 3.545439 4.217416 3.747055 2.192596 2.283011 14 C 3.328140 4.319513 3.556112 2.598228 3.371508 15 H 4.379162 5.366535 4.504953 3.552212 4.181774 16 H 3.203756 4.231783 3.499928 2.917616 3.873080 11 12 13 14 15 11 H 0.000000 12 C 2.141382 0.000000 13 H 2.700202 1.090634 0.000000 14 C 3.093364 1.344169 2.080678 0.000000 15 H 4.015172 2.102346 2.372558 1.087233 0.000000 16 H 3.317040 2.136751 3.072891 1.087798 1.864320 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 -2.108305 0.957681 0.163959 2 1 0 -1.818039 1.294536 1.154589 3 1 0 -2.862003 1.531898 -0.369063 4 6 0 -1.597958 -0.154481 -0.360861 5 1 0 -1.998541 -0.505834 -1.311532 6 6 0 -0.600462 -1.067255 0.331191 7 1 0 -0.945963 -2.088995 0.133836 8 1 0 -0.657536 -0.914749 1.414035 9 6 0 0.874313 -1.106637 -0.151520 10 1 0 1.315274 -1.943221 0.402940 11 1 0 0.906571 -1.404538 -1.208328 12 6 0 1.832476 0.059859 0.050147 13 1 0 2.851144 -0.258991 0.274051 14 6 0 1.617826 1.381528 -0.067777 15 1 0 2.444114 2.070922 0.087335 16 1 0 0.657641 1.794806 -0.368693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2518837 2.3611898 1.7490606 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5270970160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.13D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 -0.001918 0.009131 0.024507 Ang= -3.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.616115586 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0105 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 -0.001287311 0.002102771 -0.001478543 2 1 -0.001544431 -0.002602396 0.000376159 3 1 0.000627744 -0.001664763 -0.001384602 4 6 0.007198314 -0.000336030 -0.000216382 5 1 0.000377981 -0.002867435 0.005231821 6 6 -0.007813706 0.004574153 0.004080249 7 1 0.001780528 0.001574298 -0.005029482 8 1 0.000724869 -0.003519191 0.001878020 9 6 0.002962300 -0.006593425 -0.001684557 10 1 0.000881341 0.002318391 0.002770070 11 1 -0.001045727 0.001002612 -0.000049174 12 6 -0.011033982 -0.002907884 -0.002585452 13 1 0.000628242 -0.000686309 -0.001691993 14 6 0.007229584 0.010759679 0.002984214 15 1 -0.002171811 0.000386457 -0.000892195 16 1 0.002486065 -0.001540929 -0.002308154 ------------------------------------------------------------------- Cartesian Forces: Max 0.011033982 RMS 0.003720674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015578045 RMS 0.003903613 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.00D-02 DEPred=-8.87D-02 R= 1.13D-01 Trust test= 1.13D-01 RLast= 6.07D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.00237 0.01258 0.01277 Eigenvalues --- 0.02681 0.02683 0.02690 0.02700 0.02974 Eigenvalues --- 0.03441 0.05101 0.05287 0.10316 0.10782 Eigenvalues --- 0.13621 0.13814 0.15812 0.15947 0.15992 Eigenvalues --- 0.16000 0.16001 0.16306 0.21899 0.22107 Eigenvalues --- 0.22614 0.27063 0.28399 0.28519 0.36729 Eigenvalues --- 0.37064 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37733 0.52682 Eigenvalues --- 0.53980 0.65161 RFO step: Lambda=-4.06418350D-03 EMin= 2.27651082D-03 Quartic linear search produced a step of -0.18612. Iteration 1 RMS(Cart)= 0.09586381 RMS(Int)= 0.00949639 Iteration 2 RMS(Cart)= 0.00991050 RMS(Int)= 0.00029042 Iteration 3 RMS(Cart)= 0.00010616 RMS(Int)= 0.00026676 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05196 0.00092 -0.00530 0.00635 0.00105 2.05302 R2 2.05442 -0.00083 -0.00558 0.00296 -0.00262 2.05180 R3 2.51610 0.00396 0.00809 -0.00082 0.00727 2.52337 R4 2.05945 0.00057 -0.00655 0.00670 0.00015 2.05959 R5 2.87033 -0.00579 0.00958 -0.02270 -0.01313 2.85720 R6 2.07205 0.00184 -0.00863 0.01116 0.00253 2.07458 R7 2.06928 0.00000 -0.00817 0.00690 -0.00127 2.06802 R8 2.93335 -0.00393 0.00573 -0.01073 -0.00500 2.92835 R9 2.07160 0.00093 -0.00853 0.00919 0.00065 2.07225 R10 2.07580 0.00072 -0.00930 0.00937 0.00007 2.07587 R11 2.87801 -0.00656 0.01121 -0.02469 -0.01348 2.86453 R12 2.06100 0.00015 -0.00669 0.00599 -0.00070 2.06030 R13 2.54011 -0.01183 -0.00021 -0.01868 -0.01889 2.52122 R14 2.05457 -0.00085 -0.00541 0.00288 -0.00252 2.05205 R15 2.05564 -0.00203 -0.01057 0.00243 -0.00813 2.04751 A1 2.05869 -0.00269 0.00598 -0.01792 -0.01225 2.04644 A2 2.11328 0.00116 -0.00268 0.00883 0.00584 2.11912 A3 2.11025 0.00162 -0.00313 0.01083 0.00739 2.11763 A4 2.06264 0.00138 0.00306 0.00574 0.00809 2.07073 A5 2.18228 0.00033 -0.01058 0.01456 0.00326 2.18554 A6 2.03208 -0.00149 0.00863 -0.01367 -0.00578 2.02631 A7 1.84527 0.00313 0.00364 0.02308 0.02681 1.87208 A8 1.90989 0.00482 -0.00678 0.00381 -0.00341 1.90648 A9 2.09150 -0.01098 -0.00737 -0.02067 -0.02815 2.06335 A10 1.86643 -0.00195 0.01090 -0.01207 -0.00107 1.86535 A11 1.79236 0.00560 0.01114 0.02660 0.03796 1.83032 A12 1.93967 0.00028 -0.00830 -0.01631 -0.02467 1.91500 A13 1.81754 0.00586 0.00594 0.02790 0.03427 1.85180 A14 1.91130 0.00281 -0.00651 -0.00772 -0.01450 1.89680 A15 2.13782 -0.01558 -0.00821 -0.03190 -0.04015 2.09766 A16 1.84193 -0.00261 0.01606 -0.01948 -0.00342 1.83851 A17 1.83845 0.00511 0.00263 0.02907 0.03203 1.87048 A18 1.89298 0.00579 -0.00582 0.00528 -0.00109 1.89189 A19 1.97239 0.00412 0.01435 -0.00104 0.01319 1.98558 A20 2.26663 -0.00780 -0.01568 -0.00577 -0.02157 2.24506 A21 2.04274 0.00372 0.00159 0.00810 0.00958 2.05232 A22 2.08241 0.00280 0.00192 0.01259 0.01392 2.09634 A23 2.13979 -0.00088 -0.00802 0.00357 -0.00503 2.13476 A24 2.05941 -0.00177 0.00637 -0.01312 -0.00733 2.05207 D1 3.03094 0.00305 0.01640 0.07254 0.08920 3.12014 D2 0.01316 0.00097 -0.00270 0.00733 0.00437 0.01753 D3 -0.06245 0.00094 0.00952 0.02976 0.03954 -0.02291 D4 -3.08023 -0.00115 -0.00958 -0.03545 -0.04529 -3.12552 D5 2.38463 -0.00051 0.03647 -0.20752 -0.17115 2.21348 D6 0.38010 -0.00215 0.02524 -0.20729 -0.18234 0.19776 D7 -1.88916 0.00274 0.04917 -0.16752 -0.11848 -2.00764 D8 -0.63510 -0.00274 0.01774 -0.27290 -0.25492 -0.89001 D9 -2.63963 -0.00438 0.00651 -0.27267 -0.26611 -2.90574 D10 1.37429 0.00051 0.03043 -0.23289 -0.20224 1.17205 D11 -2.99120 -0.00138 -0.02235 0.02742 0.00519 -2.98601 D12 -1.02817 -0.00033 -0.00391 0.01557 0.01165 -1.01652 D13 1.21629 -0.00338 -0.02556 -0.01552 -0.04074 1.17556 D14 -0.95424 0.00089 -0.01354 0.06572 0.05219 -0.90205 D15 1.00879 0.00195 0.00490 0.05388 0.05865 1.06744 D16 -3.02993 -0.00110 -0.01675 0.02279 0.00626 -3.02367 D17 1.03601 0.00170 0.00117 0.05892 0.05988 1.09589 D18 2.99904 0.00276 0.01960 0.04708 0.06634 3.06538 D19 -1.03968 -0.00029 -0.00204 0.01599 0.01395 -1.02573 D20 2.49786 0.00219 0.01795 0.03071 0.04864 2.54651 D21 -0.70352 0.00315 0.02714 0.05812 0.08515 -0.61837 D22 0.43225 0.00001 0.01316 -0.01152 0.00182 0.43407 D23 -2.76914 0.00097 0.02235 0.01589 0.03833 -2.73081 D24 -1.53302 -0.00197 -0.00383 -0.00543 -0.00928 -1.54231 D25 1.54878 -0.00100 0.00536 0.02198 0.02723 1.57600 D26 -3.10763 -0.00064 -0.00543 -0.01728 -0.02279 -3.13042 D27 -0.02751 0.00223 0.00326 0.04170 0.04490 0.01739 D28 -0.02783 0.00034 0.00412 0.01077 0.01496 -0.01287 D29 3.05229 0.00322 0.01282 0.06976 0.08265 3.13494 Item Value Threshold Converged? Maximum Force 0.015578 0.000450 NO RMS Force 0.003904 0.000300 NO Maximum Displacement 0.371195 0.001800 NO RMS Displacement 0.102998 0.001200 NO Predicted change in Energy=-4.007974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.041450 3.440008 -0.916804 2 1 0 -4.626507 2.781527 -1.674768 3 1 0 -6.122448 3.533680 -0.877347 4 6 0 -4.255339 4.105832 -0.067239 5 1 0 -4.718705 4.769988 0.662177 6 6 0 -2.744229 4.056255 -0.056014 7 1 0 -2.383960 5.092377 -0.099301 8 1 0 -2.393066 3.559524 -0.965706 9 6 0 -2.040379 3.441820 1.180260 10 1 0 -0.971065 3.651100 1.056667 11 1 0 -2.345019 4.003472 2.073820 12 6 0 -2.175291 1.961377 1.476675 13 1 0 -1.283394 1.519256 1.921335 14 6 0 -3.230044 1.166667 1.287092 15 1 0 -3.177689 0.117226 1.561148 16 1 0 -4.156894 1.527088 0.856966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086409 0.000000 3 H 1.085766 1.854576 0.000000 4 C 1.335310 2.115585 2.114173 0.000000 5 H 2.089544 3.069819 2.422620 1.089889 0.000000 6 C 2.529415 2.790746 3.515684 1.511965 2.218956 7 H 3.234329 3.584848 4.124461 2.115740 2.476855 8 H 2.651530 2.469069 3.730517 2.138634 3.086069 9 C 3.661162 3.908354 4.572250 2.627397 3.034118 10 H 4.528486 4.645337 5.503721 3.500915 3.930947 11 H 4.065964 4.555244 4.816541 2.871226 2.866125 12 C 4.016212 4.075868 4.857325 3.362880 3.875650 13 H 5.085991 5.069683 5.941967 4.413305 4.894293 14 C 3.647797 3.651095 4.318975 3.394721 3.948488 15 H 4.544747 4.434944 5.127380 4.440940 4.983079 16 H 2.754625 2.864233 3.301160 2.741125 3.296965 6 7 8 9 10 6 C 0.000000 7 H 1.097823 0.000000 8 H 1.094347 1.760789 0.000000 9 C 1.549616 2.116521 2.177937 0.000000 10 H 2.132211 2.325901 2.473958 1.096588 0.000000 11 H 2.167568 2.430984 3.072152 1.098503 1.745427 12 C 2.657319 3.511468 2.926897 1.515841 2.117010 13 H 3.532749 4.249872 3.705276 2.195102 2.321628 14 C 3.223301 4.248428 3.391371 2.569638 3.365782 15 H 4.280076 5.304641 4.341663 3.534328 4.196660 16 H 3.037407 4.095000 3.250233 2.872343 3.834164 11 12 13 14 15 11 H 0.000000 12 C 2.134371 0.000000 13 H 2.705851 1.090263 0.000000 14 C 3.074032 1.334170 2.077506 0.000000 15 H 4.007378 2.100673 2.384067 1.085898 0.000000 16 H 3.300925 2.121178 3.064302 1.083495 1.855377 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 -2.142797 0.854797 0.158948 2 1 0 -1.969011 1.148263 1.190432 3 1 0 -2.849064 1.447578 -0.414364 4 6 0 -1.513038 -0.190642 -0.382819 5 1 0 -1.736591 -0.457397 -1.415643 6 6 0 -0.530615 -1.086043 0.337695 7 1 0 -0.874538 -2.120143 0.205145 8 1 0 -0.568935 -0.873531 1.410526 9 6 0 0.942936 -1.092485 -0.141801 10 1 0 1.434171 -1.912199 0.396030 11 1 0 0.967080 -1.384007 -1.200640 12 6 0 1.807367 0.140122 0.034872 13 1 0 2.855326 -0.083341 0.236170 14 6 0 1.454331 1.424025 -0.048593 15 1 0 2.196720 2.203545 0.094168 16 1 0 0.435741 1.732589 -0.251635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2738455 2.4668961 1.8149437 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4493474857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 4.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.002424 0.003790 -0.025557 Ang= -2.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.620320348 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0103 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 0.001284542 0.002689681 0.001731993 2 1 -0.000389208 -0.000620834 -0.000474207 3 1 -0.000168906 -0.000124560 -0.001053967 4 6 0.002670407 -0.002516622 0.000332744 5 1 0.000038024 -0.000820331 0.002068685 6 6 -0.003406543 0.000036090 0.000089803 7 1 0.000589622 0.000822576 -0.002544527 8 1 0.000575674 -0.001709410 -0.000163549 9 6 -0.000935867 -0.001173995 0.000330418 10 1 0.000206207 0.001033560 0.000995955 11 1 0.000054097 0.001035931 0.001157370 12 6 -0.000691268 0.000910306 -0.002228448 13 1 0.000264854 -0.000051094 0.000597816 14 6 0.001361262 0.001460663 -0.000748463 15 1 -0.001057778 -0.000309891 0.000053029 16 1 -0.000395121 -0.000662068 -0.000144652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406543 RMS 0.001247389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005547819 RMS 0.001392631 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.20D-03 DEPred=-4.01D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 5.0454D-01 1.6768D+00 Trust test= 1.05D+00 RLast= 5.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00237 0.00317 0.01252 0.01303 Eigenvalues --- 0.02634 0.02681 0.02682 0.02799 0.03185 Eigenvalues --- 0.03458 0.05103 0.05264 0.10076 0.10435 Eigenvalues --- 0.13238 0.13539 0.15639 0.15994 0.15999 Eigenvalues --- 0.16000 0.16005 0.16269 0.21884 0.22078 Eigenvalues --- 0.22653 0.26294 0.28065 0.28559 0.33720 Eigenvalues --- 0.36931 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37360 0.48998 Eigenvalues --- 0.53286 0.62548 RFO step: Lambda=-2.45618230D-03 EMin= 2.08490971D-03 Quartic linear search produced a step of 0.52390. Iteration 1 RMS(Cart)= 0.11551576 RMS(Int)= 0.02766454 Iteration 2 RMS(Cart)= 0.05340388 RMS(Int)= 0.00120702 Iteration 3 RMS(Cart)= 0.00174851 RMS(Int)= 0.00027735 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00027734 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05302 0.00056 0.00055 0.00092 0.00147 2.05448 R2 2.05180 0.00012 -0.00137 0.00125 -0.00012 2.05168 R3 2.52337 -0.00152 0.00381 -0.00775 -0.00394 2.51943 R4 2.05959 0.00087 0.00008 0.00238 0.00245 2.06204 R5 2.85720 -0.00350 -0.00688 -0.01129 -0.01816 2.83903 R6 2.07458 0.00107 0.00133 0.00126 0.00258 2.07717 R7 2.06802 0.00110 -0.00066 0.00373 0.00307 2.07108 R8 2.92835 -0.00142 -0.00262 -0.01629 -0.01891 2.90944 R9 2.07225 0.00029 0.00034 -0.00052 -0.00018 2.07208 R10 2.07587 0.00146 0.00004 0.00411 0.00415 2.08002 R11 2.86453 -0.00176 -0.00706 -0.00651 -0.01357 2.85096 R12 2.06030 0.00048 -0.00037 0.00124 0.00088 2.06117 R13 2.52122 -0.00010 -0.00990 0.01734 0.00744 2.52865 R14 2.05205 0.00026 -0.00132 0.00144 0.00012 2.05217 R15 2.04751 0.00017 -0.00426 0.01127 0.00701 2.05452 A1 2.04644 -0.00106 -0.00642 -0.00040 -0.00710 2.03934 A2 2.11912 0.00026 0.00306 -0.00196 0.00082 2.11994 A3 2.11763 0.00079 0.00387 0.00243 0.00603 2.12366 A4 2.07073 0.00032 0.00424 0.00195 0.00550 2.07623 A5 2.18554 0.00044 0.00171 -0.00599 -0.00497 2.18057 A6 2.02631 -0.00076 -0.00303 0.00151 -0.00221 2.02409 A7 1.87208 0.00097 0.01404 -0.00439 0.01001 1.88209 A8 1.90648 0.00227 -0.00179 0.02803 0.02554 1.93202 A9 2.06335 -0.00522 -0.01475 -0.04392 -0.05881 2.00454 A10 1.86535 -0.00100 -0.00056 -0.00997 -0.01071 1.85464 A11 1.83032 0.00234 0.01989 0.00514 0.02523 1.85555 A12 1.91500 0.00090 -0.01293 0.02495 0.01172 1.92672 A13 1.85180 0.00211 0.01795 0.00686 0.02529 1.87709 A14 1.89680 0.00118 -0.00760 0.02345 0.01552 1.91232 A15 2.09766 -0.00555 -0.02104 -0.04607 -0.06706 2.03061 A16 1.83851 -0.00121 -0.00179 -0.01515 -0.01732 1.82119 A17 1.87048 0.00160 0.01678 0.00349 0.02075 1.89123 A18 1.89189 0.00225 -0.00057 0.02857 0.02727 1.91916 A19 1.98558 0.00072 0.00691 0.00630 0.01308 1.99866 A20 2.24506 -0.00156 -0.01130 -0.01541 -0.02684 2.21822 A21 2.05232 0.00084 0.00502 0.00843 0.01331 2.06564 A22 2.09634 0.00088 0.00730 -0.00016 0.00673 2.10307 A23 2.13476 0.00033 -0.00264 0.00535 0.00231 2.13707 A24 2.05207 -0.00121 -0.00384 -0.00489 -0.00913 2.04294 D1 3.12014 0.00014 0.04673 -0.06806 -0.02127 3.09888 D2 0.01753 0.00019 0.00229 0.01328 0.01552 0.03305 D3 -0.02291 0.00048 0.02072 -0.01558 0.00519 -0.01772 D4 -3.12552 0.00052 -0.02373 0.06576 0.04198 -3.08354 D5 2.21348 -0.00101 -0.08966 -0.21599 -0.30564 1.90785 D6 0.19776 -0.00151 -0.09553 -0.21623 -0.31191 -0.11415 D7 -2.00764 -0.00055 -0.06207 -0.24078 -0.30280 -2.31043 D8 -0.89001 -0.00099 -0.13355 -0.13651 -0.26999 -1.16001 D9 -2.90574 -0.00149 -0.13941 -0.13675 -0.27626 3.10118 D10 1.17205 -0.00053 -0.10596 -0.16130 -0.26715 0.90490 D11 -2.98601 0.00029 0.00272 0.11001 0.11289 -2.87312 D12 -1.01652 0.00046 0.00610 0.10662 0.11289 -0.90363 D13 1.17556 0.00018 -0.02134 0.13145 0.11070 1.28626 D14 -0.90205 0.00016 0.02734 0.08162 0.10870 -0.79335 D15 1.06744 0.00033 0.03073 0.07824 0.10870 1.17614 D16 -3.02367 0.00005 0.00328 0.10307 0.10651 -2.91716 D17 1.09589 0.00061 0.03137 0.08409 0.11514 1.21103 D18 3.06538 0.00079 0.03475 0.08071 0.11515 -3.10266 D19 -1.02573 0.00050 0.00731 0.10554 0.11296 -0.91277 D20 2.54651 0.00078 0.02548 0.04684 0.07227 2.61878 D21 -0.61837 0.00076 0.04461 0.01060 0.05518 -0.56319 D22 0.43407 0.00047 0.00095 0.06724 0.06839 0.50246 D23 -2.73081 0.00046 0.02008 0.03100 0.05130 -2.67951 D24 -1.54231 0.00001 -0.00486 0.06937 0.06433 -1.47798 D25 1.57600 -0.00001 0.01426 0.03313 0.04723 1.62324 D26 -3.13042 0.00031 -0.01194 0.03479 0.02286 -3.10755 D27 0.01739 0.00014 0.02352 -0.02311 0.00043 0.01782 D28 -0.01287 0.00029 0.00784 -0.00267 0.00516 -0.00771 D29 3.13494 0.00012 0.04330 -0.06057 -0.01728 3.11766 Item Value Threshold Converged? Maximum Force 0.005548 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.416442 0.001800 NO RMS Displacement 0.140946 0.001200 NO Predicted change in Energy=-2.539665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.074621 3.515818 -0.922766 2 1 0 -4.706127 2.989651 -1.799882 3 1 0 -6.150323 3.637193 -0.839790 4 6 0 -4.241434 4.012143 -0.007918 5 1 0 -4.653557 4.567975 0.835820 6 6 0 -2.742385 3.949582 -0.085380 7 1 0 -2.372566 4.966342 -0.279420 8 1 0 -2.423727 3.339152 -0.938014 9 6 0 -2.047095 3.475130 1.203753 10 1 0 -0.984674 3.733304 1.120623 11 1 0 -2.406482 4.070450 2.056966 12 6 0 -2.155272 2.004017 1.520263 13 1 0 -1.308158 1.596646 2.073554 14 6 0 -3.178051 1.190016 1.234164 15 1 0 -3.156288 0.148680 1.541507 16 1 0 -4.064717 1.531095 0.705481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087186 0.000000 3 H 1.085703 1.851159 0.000000 4 C 1.333224 2.114844 2.115764 0.000000 5 H 2.092117 3.072588 2.431940 1.091187 0.000000 6 C 2.515690 2.777997 3.504393 1.502353 2.209887 7 H 3.133532 3.415351 4.043774 2.115864 2.570093 8 H 2.656818 2.464613 3.739786 2.149896 3.103004 9 C 3.699953 4.040787 4.586809 2.563523 2.850145 10 H 4.577162 4.788693 5.525974 3.458011 3.773393 11 H 4.037993 4.618633 4.753447 2.763005 2.605394 12 C 4.095917 4.301360 4.919101 3.274138 3.644691 13 H 5.181448 5.337618 6.008159 4.332581 4.642465 14 C 3.695765 3.844364 4.373141 3.261587 3.707614 15 H 4.592413 4.651665 5.177310 4.301697 4.719107 16 H 2.758663 2.969114 3.342644 2.587618 3.096185 6 7 8 9 10 6 C 0.000000 7 H 1.099190 0.000000 8 H 1.095970 1.756164 0.000000 9 C 1.539609 2.128249 2.178877 0.000000 10 H 2.142607 2.325241 2.542482 1.096496 0.000000 11 H 2.171886 2.502493 3.083017 1.100699 1.735495 12 C 2.589984 3.472959 2.810298 1.508661 2.126134 13 H 3.500616 4.245504 3.653815 2.198019 2.361785 14 C 3.089694 4.147334 3.147403 2.549850 3.360373 15 H 4.155109 5.209593 4.106553 3.522734 4.212194 16 H 2.867596 3.954027 2.943296 2.845760 3.809033 11 12 13 14 15 11 H 0.000000 12 C 2.149722 0.000000 13 H 2.706713 1.090726 0.000000 14 C 3.093416 1.338106 2.089599 0.000000 15 H 4.025939 2.108259 2.407336 1.085962 0.000000 16 H 3.320328 2.129203 3.078074 1.087206 1.853443 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 -2.248200 0.721003 0.105218 2 1 0 -2.257901 0.950579 1.167844 3 1 0 -2.960833 1.252761 -0.517791 4 6 0 -1.418723 -0.191181 -0.402101 5 1 0 -1.471315 -0.418351 -1.468083 6 6 0 -0.455756 -1.019322 0.400359 7 1 0 -0.825168 -2.054564 0.405598 8 1 0 -0.442488 -0.692876 1.446499 9 6 0 0.976112 -1.073884 -0.162821 10 1 0 1.494039 -1.904875 0.330643 11 1 0 0.944034 -1.364195 -1.224060 12 6 0 1.809575 0.172376 0.005205 13 1 0 2.881617 -0.008535 0.092850 14 6 0 1.376096 1.438303 0.012284 15 1 0 2.078384 2.260776 0.110489 16 1 0 0.324997 1.695503 -0.092855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5432976 2.4549684 1.8517573 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9456058481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.90D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.001811 0.004713 -0.019916 Ang= 2.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.622002381 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0102 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 -0.001340325 0.001718818 -0.000458012 2 1 -0.000272309 -0.000981612 0.000297650 3 1 -0.000267310 -0.000446289 -0.000155895 4 6 -0.001061159 0.002553215 -0.004532166 5 1 0.000369885 -0.001432886 0.001205988 6 6 -0.000230310 0.003624045 0.002493694 7 1 -0.000524746 0.001090110 -0.000994832 8 1 -0.000825956 -0.001175330 0.000918364 9 6 0.003957741 -0.000784722 -0.002808790 10 1 0.001041911 -0.000730387 0.000018226 11 1 -0.001260728 -0.000633090 0.000041749 12 6 -0.004487475 -0.002784364 0.002806839 13 1 -0.000441590 -0.000712836 0.000198349 14 6 0.002846646 0.002400720 0.000559347 15 1 0.000149373 -0.000476082 -0.000505296 16 1 0.002346352 -0.001229309 0.000914785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004532166 RMS 0.001766623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007781942 RMS 0.001916422 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.68D-03 DEPred=-2.54D-03 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-01 DXNew= 8.4853D-01 2.4272D+00 Trust test= 6.62D-01 RLast= 8.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00240 0.00649 0.01259 0.01495 Eigenvalues --- 0.02613 0.02682 0.02690 0.02911 0.03517 Eigenvalues --- 0.03846 0.05150 0.05315 0.09575 0.09896 Eigenvalues --- 0.12752 0.13205 0.15478 0.15982 0.15997 Eigenvalues --- 0.16001 0.16017 0.16267 0.21825 0.22003 Eigenvalues --- 0.22625 0.26500 0.28005 0.28565 0.35562 Eigenvalues --- 0.37070 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37322 0.37758 0.50250 Eigenvalues --- 0.53548 0.68276 RFO step: Lambda=-2.15676327D-03 EMin= 1.28124116D-03 Quartic linear search produced a step of -0.07953. Iteration 1 RMS(Cart)= 0.14552251 RMS(Int)= 0.01162208 Iteration 2 RMS(Cart)= 0.01845222 RMS(Int)= 0.00020531 Iteration 3 RMS(Cart)= 0.00025793 RMS(Int)= 0.00013887 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00014 -0.00012 0.00189 0.00178 2.05626 R2 2.05168 0.00020 0.00001 0.00059 0.00060 2.05228 R3 2.51943 0.00128 0.00031 0.00008 0.00040 2.51982 R4 2.06204 0.00006 -0.00020 0.00239 0.00220 2.06424 R5 2.83903 0.00244 0.00144 -0.00496 -0.00351 2.83552 R6 2.07717 0.00101 -0.00021 0.00519 0.00498 2.08215 R7 2.07108 -0.00030 -0.00024 0.00212 0.00188 2.07296 R8 2.90944 0.00443 0.00150 0.01101 0.01251 2.92195 R9 2.07208 0.00084 0.00001 0.00282 0.00284 2.07491 R10 2.08002 0.00010 -0.00033 0.00396 0.00363 2.08365 R11 2.85096 0.00354 0.00108 0.00432 0.00540 2.85636 R12 2.06117 0.00002 -0.00007 0.00140 0.00133 2.06250 R13 2.52865 -0.00472 -0.00059 -0.01126 -0.01185 2.51680 R14 2.05217 0.00032 -0.00001 0.00124 0.00123 2.05340 R15 2.05452 -0.00274 -0.00056 -0.00805 -0.00861 2.04591 A1 2.03934 -0.00047 0.00056 -0.00931 -0.00886 2.03048 A2 2.11994 0.00015 -0.00007 0.00324 0.00306 2.12299 A3 2.12366 0.00034 -0.00048 0.00665 0.00605 2.12971 A4 2.07623 -0.00075 -0.00044 0.00118 0.00031 2.07653 A5 2.18057 0.00256 0.00040 0.01348 0.01343 2.19400 A6 2.02409 -0.00176 0.00018 -0.01130 -0.01157 2.01253 A7 1.88209 -0.00243 -0.00080 -0.00418 -0.00513 1.87696 A8 1.93202 -0.00153 -0.00203 -0.00539 -0.00745 1.92457 A9 2.00454 0.00507 0.00468 0.00290 0.00750 2.01204 A10 1.85464 0.00097 0.00085 0.00394 0.00489 1.85953 A11 1.85555 -0.00034 -0.00201 0.01891 0.01690 1.87245 A12 1.92672 -0.00197 -0.00093 -0.01462 -0.01553 1.91120 A13 1.87709 -0.00089 -0.00201 0.01649 0.01434 1.89143 A14 1.91232 -0.00325 -0.00123 -0.02046 -0.02159 1.89073 A15 2.03061 0.00778 0.00533 0.01300 0.01820 2.04880 A16 1.82119 0.00149 0.00138 0.00234 0.00384 1.82503 A17 1.89123 -0.00336 -0.00165 -0.00104 -0.00303 1.88820 A18 1.91916 -0.00235 -0.00217 -0.01033 -0.01243 1.90673 A19 1.99866 -0.00106 -0.00104 -0.00108 -0.00238 1.99628 A20 2.21822 0.00384 0.00213 0.01103 0.01290 2.23112 A21 2.06564 -0.00275 -0.00106 -0.00854 -0.00986 2.05578 A22 2.10307 0.00001 -0.00054 0.00649 0.00582 2.10889 A23 2.13707 0.00028 -0.00018 0.00235 0.00202 2.13909 A24 2.04294 -0.00028 0.00073 -0.00843 -0.00784 2.03510 D1 3.09888 0.00122 0.00169 0.06244 0.06423 -3.12008 D2 0.03305 0.00056 -0.00123 0.00737 0.00604 0.03909 D3 -0.01772 0.00005 -0.00041 0.03424 0.03393 0.01621 D4 -3.08354 -0.00061 -0.00334 -0.02083 -0.02427 -3.10781 D5 1.90785 -0.00074 0.02431 -0.08066 -0.05639 1.85146 D6 -0.11415 0.00033 0.02481 -0.08006 -0.05532 -0.16947 D7 -2.31043 0.00024 0.02408 -0.05793 -0.03394 -2.34437 D8 -1.16001 -0.00141 0.02147 -0.13469 -0.11313 -1.27313 D9 3.10118 -0.00035 0.02197 -0.13410 -0.11205 2.98913 D10 0.90490 -0.00043 0.02125 -0.11197 -0.09067 0.81422 D11 -2.87312 0.00080 -0.00898 0.09772 0.08882 -2.78431 D12 -0.90363 0.00047 -0.00898 0.09893 0.08988 -0.81375 D13 1.28626 0.00061 -0.00880 0.07745 0.06851 1.35476 D14 -0.79335 0.00052 -0.00865 0.10733 0.09888 -0.69447 D15 1.17614 0.00020 -0.00865 0.10854 0.09995 1.27609 D16 -2.91716 0.00033 -0.00847 0.08707 0.07857 -2.83858 D17 1.21103 0.00050 -0.00916 0.11504 0.10598 1.31701 D18 -3.10266 0.00018 -0.00916 0.11626 0.10705 -2.99561 D19 -0.91277 0.00031 -0.00898 0.09478 0.08567 -0.82710 D20 2.61878 0.00092 -0.00575 0.20384 0.19805 2.81684 D21 -0.56319 0.00156 -0.00439 0.24590 0.24154 -0.32165 D22 0.50246 -0.00064 -0.00544 0.17408 0.16861 0.67107 D23 -2.67951 -0.00001 -0.00408 0.21613 0.21210 -2.46741 D24 -1.47798 0.00063 -0.00512 0.17723 0.17207 -1.30590 D25 1.62324 0.00127 -0.00376 0.21929 0.21556 1.83880 D26 -3.10755 -0.00090 -0.00182 -0.02791 -0.02968 -3.13723 D27 0.01782 0.00009 -0.00003 0.00284 0.00286 0.02068 D28 -0.00771 -0.00020 -0.00041 0.01574 0.01527 0.00756 D29 3.11766 0.00078 0.00137 0.04649 0.04781 -3.11771 Item Value Threshold Converged? Maximum Force 0.007782 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.522872 0.001800 NO RMS Displacement 0.155334 0.001200 NO Predicted change in Energy=-1.539787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.139069 3.618610 -0.896887 2 1 0 -4.836275 3.029631 -1.760274 3 1 0 -6.203584 3.805465 -0.790443 4 6 0 -4.248981 4.078689 -0.017049 5 1 0 -4.602947 4.648356 0.845165 6 6 0 -2.761080 3.905521 -0.104490 7 1 0 -2.330288 4.876751 -0.396301 8 1 0 -2.507098 3.198385 -0.903729 9 6 0 -2.068521 3.471547 1.208086 10 1 0 -1.003384 3.729011 1.138867 11 1 0 -2.453248 4.100876 2.027662 12 6 0 -2.177462 2.016784 1.603668 13 1 0 -1.433859 1.691438 2.333340 14 6 0 -3.055464 1.115206 1.167723 15 1 0 -3.032563 0.092741 1.534833 16 1 0 -3.811656 1.348183 0.428789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088125 0.000000 3 H 1.086020 1.847167 0.000000 4 C 1.333433 2.117609 2.119732 0.000000 5 H 2.093454 3.076203 2.438794 1.092349 0.000000 6 C 2.522903 2.795574 3.511606 1.500494 2.201391 7 H 3.118134 3.398860 4.037998 2.112373 2.599689 8 H 2.665316 2.487411 3.747719 2.143664 3.090895 9 C 3.725695 4.082513 4.604820 2.573710 2.817784 10 H 4.610897 4.856460 5.547086 3.462992 3.726703 11 H 3.999900 4.601613 4.700426 2.721395 2.513810 12 C 4.194011 4.405820 5.014061 3.342060 3.658344 13 H 5.279861 5.488613 6.080905 4.375866 4.582701 14 C 3.856300 3.925490 4.580673 3.407403 3.870646 15 H 4.773089 4.768273 5.408013 4.446998 4.867790 16 H 2.945212 2.944335 3.639516 2.801015 3.419160 6 7 8 9 10 6 C 0.000000 7 H 1.101827 0.000000 8 H 1.096965 1.762288 0.000000 9 C 1.546231 2.148762 2.174105 0.000000 10 H 2.160229 2.331249 2.591316 1.097996 0.000000 11 H 2.163100 2.548078 3.067645 1.102622 1.740789 12 C 2.612612 3.493229 2.791394 1.511519 2.127492 13 H 3.550591 4.289609 3.728451 2.199495 2.400787 14 C 3.080754 4.137786 2.988520 2.555001 3.323227 15 H 4.159132 5.206652 3.983431 3.528806 4.182920 16 H 2.815684 3.914846 2.626923 2.855609 3.749526 11 12 13 14 15 11 H 0.000000 12 C 2.144590 0.000000 13 H 2.634005 1.091429 0.000000 14 C 3.164867 1.331833 2.078535 0.000000 15 H 4.079661 2.106627 2.397770 1.086614 0.000000 16 H 3.461067 2.120839 3.065788 1.082649 1.845658 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 -2.302927 0.744141 0.024182 2 1 0 -2.292309 1.111716 1.048287 3 1 0 -3.023672 1.204165 -0.645403 4 6 0 -1.470700 -0.214623 -0.383513 5 1 0 -1.504909 -0.536693 -1.426742 6 6 0 -0.474064 -0.933611 0.477448 7 1 0 -0.863767 -1.947861 0.660343 8 1 0 -0.397521 -0.446962 1.457573 9 6 0 0.937680 -1.087297 -0.134263 10 1 0 1.450380 -1.910239 0.381005 11 1 0 0.828765 -1.436449 -1.174458 12 6 0 1.842754 0.122989 -0.107102 13 1 0 2.901554 -0.103079 -0.245129 14 6 0 1.497374 1.397636 0.065423 15 1 0 2.247828 2.183467 0.060899 16 1 0 0.472952 1.706521 0.230578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984137 2.3228671 1.7996413 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7832866159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.63D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.020177 -0.002725 0.012518 Ang= 2.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.623244596 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0103 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 -0.000297227 -0.000624556 -0.000311629 2 1 0.000265024 0.000655769 -0.000115036 3 1 0.000219999 0.000173463 0.000452006 4 6 -0.003287340 -0.001396793 0.001670789 5 1 -0.000214499 0.000463028 -0.000927058 6 6 0.003803421 -0.000755809 0.000078431 7 1 0.000271285 -0.001192541 0.000625381 8 1 -0.000286236 0.000790599 -0.000279448 9 6 -0.000956971 0.001451061 -0.001704664 10 1 0.000118778 -0.000792370 -0.000442743 11 1 0.000899993 -0.001284623 0.000505647 12 6 0.001478389 0.001989697 0.001442623 13 1 -0.001022055 0.001142837 0.001222111 14 6 0.000731838 -0.001843617 -0.001826803 15 1 0.000143087 0.000286186 -0.000161692 16 1 -0.001867489 0.000937669 -0.000227916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803421 RMS 0.001200053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003246552 RMS 0.000880963 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 Update second derivatives using D2CorX and points 5 6 DE= -1.24D-03 DEPred=-1.54D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 1.4270D+00 1.8423D+00 Trust test= 8.07D-01 RLast= 6.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00284 0.00609 0.01251 0.01539 Eigenvalues --- 0.02655 0.02663 0.02682 0.03094 0.03451 Eigenvalues --- 0.03905 0.05106 0.05281 0.09639 0.10008 Eigenvalues --- 0.13131 0.13386 0.15541 0.15998 0.15999 Eigenvalues --- 0.16003 0.16140 0.16267 0.21685 0.22017 Eigenvalues --- 0.22859 0.26385 0.28105 0.28627 0.35392 Eigenvalues --- 0.37162 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37304 0.38746 0.50214 Eigenvalues --- 0.53764 0.68619 RFO step: Lambda=-8.61072321D-04 EMin= 1.48783965D-03 Quartic linear search produced a step of 0.02973. Iteration 1 RMS(Cart)= 0.08511477 RMS(Int)= 0.00438263 Iteration 2 RMS(Cart)= 0.00705059 RMS(Int)= 0.00002716 Iteration 3 RMS(Cart)= 0.00002908 RMS(Int)= 0.00002313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 -0.00019 0.00005 -0.00038 -0.00033 2.05593 R2 2.05228 -0.00014 0.00002 -0.00066 -0.00064 2.05164 R3 2.51982 -0.00021 0.00001 0.00071 0.00073 2.52055 R4 2.06424 -0.00042 0.00007 -0.00098 -0.00092 2.06332 R5 2.83552 0.00325 -0.00010 0.01090 0.01079 2.84632 R6 2.08215 -0.00111 0.00015 -0.00202 -0.00187 2.08028 R7 2.07296 -0.00037 0.00006 -0.00110 -0.00105 2.07192 R8 2.92195 -0.00175 0.00037 0.00005 0.00042 2.92237 R9 2.07491 -0.00004 0.00008 0.00012 0.00020 2.07512 R10 2.08365 -0.00067 0.00011 -0.00145 -0.00134 2.08231 R11 2.85636 -0.00226 0.00016 -0.00439 -0.00423 2.85212 R12 2.06250 -0.00022 0.00004 -0.00069 -0.00065 2.06185 R13 2.51680 0.00180 -0.00035 -0.00145 -0.00180 2.51499 R14 2.05340 -0.00032 0.00004 -0.00090 -0.00086 2.05254 R15 2.04591 0.00166 -0.00026 -0.00007 -0.00033 2.04558 A1 2.03048 0.00053 -0.00026 0.00067 0.00040 2.03087 A2 2.12299 -0.00002 0.00009 0.00090 0.00098 2.12397 A3 2.12971 -0.00051 0.00018 -0.00153 -0.00136 2.12834 A4 2.07653 -0.00043 0.00001 -0.00315 -0.00319 2.07334 A5 2.19400 -0.00006 0.00040 0.00374 0.00408 2.19809 A6 2.01253 0.00048 -0.00034 -0.00085 -0.00124 2.01129 A7 1.87696 0.00125 -0.00015 0.00539 0.00524 1.88220 A8 1.92457 -0.00030 -0.00022 -0.00609 -0.00631 1.91826 A9 2.01204 -0.00121 0.00022 0.00271 0.00293 2.01497 A10 1.85953 -0.00033 0.00015 -0.00146 -0.00131 1.85822 A11 1.87245 -0.00049 0.00050 -0.00225 -0.00177 1.87068 A12 1.91120 0.00113 -0.00046 0.00158 0.00112 1.91232 A13 1.89143 0.00065 0.00043 0.00775 0.00815 1.89958 A14 1.89073 0.00140 -0.00064 0.00096 0.00032 1.89105 A15 2.04880 -0.00143 0.00054 0.00466 0.00518 2.05398 A16 1.82503 -0.00011 0.00011 0.00398 0.00406 1.82909 A17 1.88820 0.00035 -0.00009 -0.00208 -0.00223 1.88597 A18 1.90673 -0.00072 -0.00037 -0.01504 -0.01541 1.89132 A19 1.99628 0.00028 -0.00007 -0.00118 -0.00127 1.99501 A20 2.23112 -0.00196 0.00038 -0.00294 -0.00257 2.22855 A21 2.05578 0.00168 -0.00029 0.00414 0.00384 2.05962 A22 2.10889 0.00007 0.00017 0.00241 0.00251 2.11140 A23 2.13909 -0.00030 0.00006 -0.00179 -0.00180 2.13729 A24 2.03510 0.00024 -0.00023 -0.00031 -0.00062 2.03448 D1 -3.12008 -0.00075 0.00191 -0.01962 -0.01770 -3.13778 D2 0.03909 -0.00037 0.00018 -0.00085 -0.00068 0.03841 D3 0.01621 -0.00026 0.00101 -0.01130 -0.01028 0.00592 D4 -3.10781 0.00012 -0.00072 0.00747 0.00674 -3.10107 D5 1.85146 0.00003 -0.00168 -0.08367 -0.08536 1.76610 D6 -0.16947 -0.00012 -0.00164 -0.08174 -0.08339 -0.25286 D7 -2.34437 -0.00045 -0.00101 -0.08093 -0.08194 -2.42631 D8 -1.27313 0.00041 -0.00336 -0.06548 -0.06885 -1.34198 D9 2.98913 0.00025 -0.00333 -0.06355 -0.06688 2.92225 D10 0.81422 -0.00008 -0.00270 -0.06274 -0.06543 0.74880 D11 -2.78431 -0.00084 0.00264 -0.04417 -0.04151 -2.82582 D12 -0.81375 0.00005 0.00267 -0.03517 -0.03249 -0.84624 D13 1.35476 -0.00081 0.00204 -0.05122 -0.04920 1.30556 D14 -0.69447 -0.00036 0.00294 -0.03723 -0.03428 -0.72875 D15 1.27609 0.00053 0.00297 -0.02823 -0.02526 1.25084 D16 -2.83858 -0.00033 0.00234 -0.04428 -0.04197 -2.88055 D17 1.31701 -0.00044 0.00315 -0.03935 -0.03619 1.28082 D18 -2.99561 0.00045 0.00318 -0.03036 -0.02717 -3.02278 D19 -0.82710 -0.00041 0.00255 -0.04641 -0.04388 -0.87098 D20 2.81684 0.00063 0.00589 0.18339 0.18926 3.00610 D21 -0.32165 0.00042 0.00718 0.17677 0.18394 -0.13770 D22 0.67107 0.00051 0.00501 0.17134 0.17636 0.84743 D23 -2.46741 0.00030 0.00631 0.16472 0.17104 -2.29637 D24 -1.30590 0.00082 0.00512 0.17538 0.18048 -1.12542 D25 1.83880 0.00062 0.00641 0.16876 0.17516 2.01396 D26 -3.13723 -0.00001 -0.00088 -0.00329 -0.00416 -3.14139 D27 0.02068 -0.00098 0.00009 -0.02748 -0.02739 -0.00671 D28 0.00756 -0.00023 0.00045 -0.01010 -0.00965 -0.00208 D29 -3.11771 -0.00119 0.00142 -0.03429 -0.03288 3.13260 Item Value Threshold Converged? Maximum Force 0.003247 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.304023 0.001800 NO RMS Displacement 0.086009 0.001200 NO Predicted change in Energy=-5.406404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.168227 3.660851 -0.897890 2 1 0 -4.880605 3.131106 -1.803585 3 1 0 -6.228967 3.851972 -0.767472 4 6 0 -4.264452 4.054920 0.000425 5 1 0 -4.606109 4.580131 0.894621 6 6 0 -2.772450 3.881920 -0.112080 7 1 0 -2.343991 4.845647 -0.427502 8 1 0 -2.538791 3.163064 -0.906288 9 6 0 -2.051520 3.466170 1.191348 10 1 0 -0.979869 3.682441 1.088279 11 1 0 -2.395111 4.126723 2.003646 12 6 0 -2.198196 2.035120 1.647969 13 1 0 -1.564032 1.766496 2.494222 14 6 0 -2.996868 1.097811 1.143181 15 1 0 -3.015092 0.095052 1.560176 16 1 0 -3.661196 1.287769 0.309911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087952 0.000000 3 H 1.085682 1.846959 0.000000 4 C 1.333817 2.118379 2.119002 0.000000 5 H 2.091447 3.074954 2.434427 1.091863 0.000000 6 C 2.531030 2.805214 3.518230 1.506206 2.205278 7 H 3.098599 3.356735 4.024427 2.120506 2.633570 8 H 2.676153 2.508038 3.756496 2.143698 3.086286 9 C 3.757216 4.133474 4.629997 2.581084 2.802656 10 H 4.635480 4.886981 5.570061 3.480036 3.740718 11 H 4.040559 4.654454 4.738463 2.740892 2.514762 12 C 4.236210 4.506631 5.038096 3.326170 3.583666 13 H 5.299549 5.597585 6.062134 4.329917 4.441790 14 C 3.930641 4.045514 4.656443 3.414258 3.844215 15 H 4.836631 4.900270 5.464557 4.435570 4.805230 16 H 3.059647 3.058057 3.785411 2.849004 3.474823 6 7 8 9 10 6 C 0.000000 7 H 1.100836 0.000000 8 H 1.096411 1.760191 0.000000 9 C 1.546451 2.146898 2.174714 0.000000 10 H 2.166564 2.347651 2.584238 1.098104 0.000000 11 H 2.163010 2.535734 3.068713 1.101913 1.743041 12 C 2.614997 3.496841 2.812915 1.509278 2.123968 13 H 3.567647 4.315783 3.803160 2.196365 2.447196 14 C 3.062239 4.115771 2.945408 2.550515 3.278965 15 H 4.146768 5.193207 3.965224 3.525470 4.151407 16 H 2.774448 3.864881 2.501132 2.848406 3.678291 11 12 13 14 15 11 H 0.000000 12 C 2.130747 0.000000 13 H 2.549908 1.091086 0.000000 14 C 3.205747 1.330878 2.079776 0.000000 15 H 4.103097 2.106867 2.402445 1.086159 0.000000 16 H 3.539967 2.118797 3.065696 1.082476 1.844773 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 -2.348018 0.717174 -0.002453 2 1 0 -2.402116 1.054287 1.030537 3 1 0 -3.057265 1.163251 -0.692880 4 6 0 -1.459264 -0.196287 -0.395865 5 1 0 -1.444220 -0.497626 -1.445214 6 6 0 -0.470786 -0.907292 0.490723 7 1 0 -0.867443 -1.912696 0.699686 8 1 0 -0.399580 -0.394223 1.457060 9 6 0 0.944829 -1.089315 -0.104604 10 1 0 1.467330 -1.875058 0.457029 11 1 0 0.842823 -1.493019 -1.124815 12 6 0 1.843230 0.122173 -0.160230 13 1 0 2.868882 -0.092875 -0.463974 14 6 0 1.523760 1.385188 0.111739 15 1 0 2.262710 2.177569 0.035406 16 1 0 0.526377 1.680549 0.411314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7791764 2.2750744 1.7885722 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4976371808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001852 0.001342 -0.000981 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.623802251 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0103 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 0.001170974 -0.000608666 -0.000040121 2 1 0.000219019 0.000065848 0.000033413 3 1 0.000084032 0.000213809 0.000454332 4 6 -0.001074470 -0.000468652 0.001896121 5 1 -0.000288260 0.000245811 -0.000357827 6 6 0.002359545 -0.002068079 0.000453923 7 1 0.000115229 -0.000719771 0.000488852 8 1 0.000218955 0.000697318 -0.000839869 9 6 -0.003341152 0.001305790 -0.000991971 10 1 0.000236873 -0.000027833 -0.000681661 11 1 0.001137343 -0.000149934 0.000357950 12 6 0.000885381 0.002113772 0.001092734 13 1 -0.000058197 0.000727880 0.000334281 14 6 -0.000362656 -0.001942296 -0.000887027 15 1 0.000073987 0.000069458 -0.000056630 16 1 -0.001376602 0.000545543 -0.001256500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341152 RMS 0.001028166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003777879 RMS 0.001015266 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.58D-04 DEPred=-5.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 2.4000D+00 1.4804D+00 Trust test= 1.03D+00 RLast= 4.93D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00275 0.00608 0.01252 0.01542 Eigenvalues --- 0.02567 0.02659 0.02681 0.03129 0.03464 Eigenvalues --- 0.03823 0.05093 0.05261 0.09668 0.09976 Eigenvalues --- 0.12651 0.13325 0.15453 0.15968 0.15996 Eigenvalues --- 0.16003 0.16011 0.16268 0.21774 0.22253 Eigenvalues --- 0.22666 0.26346 0.27209 0.29228 0.35473 Eigenvalues --- 0.37033 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37304 0.37631 0.50146 Eigenvalues --- 0.53490 0.68957 RFO step: Lambda=-3.06144704D-04 EMin= 1.78299911D-03 Quartic linear search produced a step of 0.25937. Iteration 1 RMS(Cart)= 0.03858563 RMS(Int)= 0.00068926 Iteration 2 RMS(Cart)= 0.00117539 RMS(Int)= 0.00001379 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05593 0.00000 -0.00008 -0.00070 -0.00078 2.05515 R2 2.05164 0.00001 -0.00017 -0.00048 -0.00064 2.05100 R3 2.52055 -0.00120 0.00019 -0.00115 -0.00096 2.51959 R4 2.06332 -0.00008 -0.00024 -0.00113 -0.00137 2.06195 R5 2.84632 -0.00003 0.00280 0.00266 0.00546 2.85178 R6 2.08028 -0.00073 -0.00049 -0.00298 -0.00346 2.07682 R7 2.07192 0.00020 -0.00027 -0.00055 -0.00082 2.07109 R8 2.92237 -0.00378 0.00011 -0.00992 -0.00981 2.91256 R9 2.07512 0.00029 0.00005 0.00022 0.00027 2.07538 R10 2.08231 -0.00018 -0.00035 -0.00181 -0.00216 2.08016 R11 2.85212 -0.00159 -0.00110 -0.00072 -0.00182 2.85030 R12 2.06185 0.00005 -0.00017 -0.00065 -0.00081 2.06104 R13 2.51499 0.00277 -0.00047 0.00439 0.00392 2.51891 R14 2.05254 -0.00009 -0.00022 -0.00068 -0.00090 2.05164 R15 2.04558 0.00191 -0.00008 0.00265 0.00256 2.04815 A1 2.03087 0.00050 0.00010 0.00433 0.00443 2.03530 A2 2.12397 0.00004 0.00025 0.00020 0.00045 2.12442 A3 2.12834 -0.00054 -0.00035 -0.00451 -0.00487 2.12347 A4 2.07334 0.00035 -0.00083 0.00036 -0.00048 2.07286 A5 2.19809 -0.00143 0.00106 -0.00646 -0.00542 2.19267 A6 2.01129 0.00109 -0.00032 0.00600 0.00566 2.01694 A7 1.88220 0.00142 0.00136 0.00163 0.00298 1.88517 A8 1.91826 0.00058 -0.00164 0.00092 -0.00072 1.91754 A9 2.01497 -0.00299 0.00076 -0.00301 -0.00226 2.01270 A10 1.85822 -0.00065 -0.00034 -0.00337 -0.00369 1.85453 A11 1.87068 0.00036 -0.00046 -0.00577 -0.00623 1.86445 A12 1.91232 0.00142 0.00029 0.00913 0.00943 1.92175 A13 1.89958 0.00030 0.00211 -0.00982 -0.00771 1.89188 A14 1.89105 0.00168 0.00008 0.01128 0.01136 1.90241 A15 2.05398 -0.00303 0.00134 0.00053 0.00184 2.05582 A16 1.82909 -0.00053 0.00105 -0.00089 0.00017 1.82926 A17 1.88597 0.00136 -0.00058 -0.00265 -0.00326 1.88271 A18 1.89132 0.00046 -0.00400 0.00138 -0.00266 1.88866 A19 1.99501 0.00015 -0.00033 -0.00217 -0.00250 1.99251 A20 2.22855 -0.00166 -0.00067 -0.00217 -0.00284 2.22571 A21 2.05962 0.00151 0.00100 0.00435 0.00534 2.06495 A22 2.11140 0.00004 0.00065 -0.00041 0.00021 2.11161 A23 2.13729 -0.00015 -0.00047 -0.00156 -0.00207 2.13522 A24 2.03448 0.00011 -0.00016 0.00194 0.00175 2.03623 D1 -3.13778 -0.00004 -0.00459 -0.00159 -0.00617 3.13924 D2 0.03841 -0.00007 -0.00018 0.00180 0.00161 0.04002 D3 0.00592 -0.00001 -0.00267 -0.00569 -0.00835 -0.00242 D4 -3.10107 -0.00003 0.00175 -0.00231 -0.00057 -3.10164 D5 1.76610 0.00048 -0.02214 -0.00128 -0.02342 1.74267 D6 -0.25286 0.00016 -0.02163 0.00133 -0.02031 -0.27316 D7 -2.42631 0.00006 -0.02125 -0.00942 -0.03067 -2.45699 D8 -1.34198 0.00046 -0.01786 0.00209 -0.01576 -1.35774 D9 2.92225 0.00014 -0.01735 0.00469 -0.01265 2.90960 D10 0.74880 0.00005 -0.01697 -0.00605 -0.02302 0.72578 D11 -2.82582 -0.00064 -0.01077 -0.05699 -0.06775 -2.89357 D12 -0.84624 -0.00025 -0.00843 -0.05723 -0.06567 -0.91191 D13 1.30556 -0.00046 -0.01276 -0.04544 -0.05819 1.24737 D14 -0.72875 -0.00046 -0.00889 -0.06104 -0.06990 -0.79865 D15 1.25084 -0.00006 -0.00655 -0.06127 -0.06783 1.18301 D16 -2.88055 -0.00028 -0.01088 -0.04948 -0.06035 -2.94090 D17 1.28082 -0.00031 -0.00939 -0.06347 -0.07285 1.20797 D18 -3.02278 0.00009 -0.00705 -0.06370 -0.07077 -3.09355 D19 -0.87098 -0.00013 -0.01138 -0.05191 -0.06329 -0.93427 D20 3.00610 -0.00018 0.04909 0.00510 0.05419 3.06030 D21 -0.13770 -0.00012 0.04771 0.01227 0.05998 -0.07772 D22 0.84743 0.00051 0.04574 0.02021 0.06597 0.91341 D23 -2.29637 0.00057 0.04436 0.02739 0.07176 -2.22461 D24 -1.12542 0.00022 0.04681 0.02189 0.06869 -1.05673 D25 2.01396 0.00028 0.04543 0.02906 0.07448 2.08844 D26 -3.14139 -0.00009 -0.00108 -0.00984 -0.01092 3.13087 D27 -0.00671 -0.00032 -0.00710 -0.01506 -0.02217 -0.02888 D28 -0.00208 -0.00003 -0.00250 -0.00244 -0.00494 -0.00702 D29 3.13260 -0.00026 -0.00853 -0.00767 -0.01619 3.11641 Item Value Threshold Converged? Maximum Force 0.003778 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.132585 0.001800 NO RMS Displacement 0.038447 0.001200 NO Predicted change in Energy=-1.969454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.163062 3.653765 -0.901489 2 1 0 -4.864833 3.169546 -1.828491 3 1 0 -6.226309 3.818977 -0.759440 4 6 0 -4.268407 4.025747 0.014447 5 1 0 -4.620932 4.509970 0.926498 6 6 0 -2.771160 3.884715 -0.110990 7 1 0 -2.361577 4.860446 -0.407638 8 1 0 -2.529251 3.190475 -0.923807 9 6 0 -2.038134 3.466629 1.178722 10 1 0 -0.963279 3.643969 1.039501 11 1 0 -2.331986 4.145330 1.994022 12 6 0 -2.214735 2.047967 1.659583 13 1 0 -1.608607 1.792779 2.529650 14 6 0 -3.006453 1.108232 1.143021 15 1 0 -3.043882 0.111393 1.571532 16 1 0 -3.652872 1.297252 0.293841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087539 0.000000 3 H 1.085342 1.848850 0.000000 4 C 1.333310 2.117834 2.115428 0.000000 5 H 2.090103 3.073465 2.428394 1.091139 0.000000 6 C 2.529708 2.800847 3.516087 1.509097 2.211105 7 H 3.090030 3.338301 4.018031 2.123883 2.647156 8 H 2.674341 2.504762 3.753701 2.145382 3.088661 9 C 3.758654 4.137852 4.628330 2.577260 2.796967 10 H 4.626631 4.865447 5.564737 3.481431 3.760472 11 H 4.079290 4.688184 4.780566 2.771776 2.551831 12 C 4.222596 4.521905 5.008082 3.291756 3.519753 13 H 5.279218 5.611763 6.020529 4.287999 4.362033 14 C 3.912892 4.066014 4.618979 3.373144 3.771638 15 H 4.811980 4.922226 5.413636 4.387042 4.717058 16 H 3.043459 3.078738 3.753809 2.810984 3.414521 6 7 8 9 10 6 C 0.000000 7 H 1.099004 0.000000 8 H 1.095975 1.755947 0.000000 9 C 1.541260 2.136324 2.176714 0.000000 10 H 2.156390 2.351439 2.551960 1.098246 0.000000 11 H 2.166072 2.506040 3.076424 1.100771 1.742363 12 C 2.611165 3.493566 2.842209 1.508316 2.120817 13 H 3.563805 4.313375 3.837643 2.193461 2.462498 14 C 3.055612 4.110903 2.972413 2.549697 3.258104 15 H 4.140436 5.190005 3.996536 3.524689 4.134133 16 H 2.763380 3.854331 2.515846 2.845451 3.646505 11 12 13 14 15 11 H 0.000000 12 C 2.127093 0.000000 13 H 2.518863 1.090655 0.000000 14 C 3.225380 1.332951 2.084544 0.000000 15 H 4.118001 2.108449 2.409370 1.085684 0.000000 16 H 3.570280 2.120628 3.069757 1.083832 1.846516 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 -2.349405 0.699443 0.002531 2 1 0 -2.440079 0.981255 1.049002 3 1 0 -3.040528 1.170134 -0.689397 4 6 0 -1.435738 -0.179564 -0.410114 5 1 0 -1.388755 -0.429038 -1.471311 6 6 0 -0.466282 -0.921765 0.476829 7 1 0 -0.863305 -1.933023 0.642777 8 1 0 -0.422179 -0.443948 1.462175 9 6 0 0.955135 -1.088839 -0.095133 10 1 0 1.482257 -1.845123 0.501794 11 1 0 0.886660 -1.524162 -1.103846 12 6 0 1.831947 0.136222 -0.168920 13 1 0 2.849575 -0.062834 -0.507059 14 6 0 1.499611 1.391762 0.130962 15 1 0 2.223513 2.196611 0.047938 16 1 0 0.501240 1.666575 0.451000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7599415 2.2959165 1.8017021 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7881625411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005713 0.002000 -0.003566 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624022466 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0103 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 0.000679006 -0.000484913 0.000420896 2 1 0.000048445 -0.000157067 -0.000131488 3 1 -0.000268425 0.000118498 -0.000056912 4 6 0.000816338 -0.000016128 0.000550122 5 1 0.000001000 0.000138294 0.000178353 6 6 -0.000593899 -0.000780428 0.000853283 7 1 0.000131960 0.000483541 -0.000196762 8 1 0.000251269 -0.000108354 -0.000398442 9 6 -0.001516907 -0.000497592 -0.000364866 10 1 0.000600819 0.000202899 -0.000033586 11 1 0.000328125 0.000656338 0.000041742 12 6 -0.000583958 0.000348667 -0.000404817 13 1 0.000265166 0.000008958 0.000189727 14 6 0.000205546 0.000211865 -0.000000439 15 1 -0.000100757 -0.000172825 0.000158350 16 1 -0.000263729 0.000048248 -0.000805160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516907 RMS 0.000444201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409596 RMS 0.000596018 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.20D-04 DEPred=-1.97D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 2.4898D+00 7.9703D-01 Trust test= 1.12D+00 RLast= 2.66D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00281 0.00600 0.01253 0.01542 Eigenvalues --- 0.02659 0.02680 0.02700 0.03144 0.03422 Eigenvalues --- 0.03902 0.05095 0.05279 0.09655 0.10099 Eigenvalues --- 0.13013 0.13782 0.15445 0.15968 0.15999 Eigenvalues --- 0.16008 0.16061 0.16279 0.21658 0.21784 Eigenvalues --- 0.22648 0.26469 0.27315 0.29205 0.33570 Eigenvalues --- 0.36794 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37310 0.37540 0.48695 Eigenvalues --- 0.53438 0.61119 RFO step: Lambda=-7.75514078D-05 EMin= 1.68486507D-03 Quartic linear search produced a step of 0.24505. Iteration 1 RMS(Cart)= 0.02156579 RMS(Int)= 0.00030078 Iteration 2 RMS(Cart)= 0.00047326 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05515 0.00020 -0.00019 -0.00003 -0.00022 2.05493 R2 2.05100 0.00027 -0.00016 0.00004 -0.00012 2.05088 R3 2.51959 -0.00032 -0.00023 0.00066 0.00043 2.52002 R4 2.06195 0.00021 -0.00034 -0.00012 -0.00046 2.06149 R5 2.85178 -0.00122 0.00134 -0.00368 -0.00234 2.84944 R6 2.07682 0.00053 -0.00085 0.00082 -0.00003 2.07679 R7 2.07109 0.00042 -0.00020 0.00034 0.00014 2.07123 R8 2.91256 -0.00175 -0.00240 -0.00305 -0.00546 2.90710 R9 2.07538 0.00062 0.00007 0.00094 0.00100 2.07639 R10 2.08016 0.00035 -0.00053 0.00008 -0.00045 2.07971 R11 2.85030 -0.00064 -0.00045 0.00021 -0.00024 2.85007 R12 2.06104 0.00030 -0.00020 0.00008 -0.00012 2.06092 R13 2.51891 0.00028 0.00096 -0.00130 -0.00034 2.51857 R14 2.05164 0.00022 -0.00022 0.00000 -0.00022 2.05143 R15 2.04815 0.00080 0.00063 -0.00088 -0.00025 2.04789 A1 2.03530 -0.00003 0.00108 -0.00059 0.00049 2.03579 A2 2.12442 -0.00004 0.00011 0.00000 0.00011 2.12452 A3 2.12347 0.00007 -0.00119 0.00059 -0.00061 2.12286 A4 2.07286 0.00040 -0.00012 0.00189 0.00177 2.07463 A5 2.19267 -0.00064 -0.00133 -0.00235 -0.00368 2.18899 A6 2.01694 0.00024 0.00139 0.00045 0.00183 2.01878 A7 1.88517 0.00055 0.00073 0.00049 0.00122 1.88639 A8 1.91754 0.00066 -0.00018 0.00051 0.00033 1.91787 A9 2.01270 -0.00195 -0.00055 -0.00360 -0.00416 2.00855 A10 1.85453 -0.00032 -0.00090 0.00020 -0.00070 1.85383 A11 1.86445 0.00080 -0.00153 0.00403 0.00251 1.86696 A12 1.92175 0.00038 0.00231 -0.00120 0.00111 1.92285 A13 1.89188 0.00078 -0.00189 0.00111 -0.00078 1.89110 A14 1.90241 0.00040 0.00278 -0.00166 0.00112 1.90353 A15 2.05582 -0.00241 0.00045 -0.00275 -0.00230 2.05351 A16 1.82926 -0.00046 0.00004 -0.00214 -0.00210 1.82716 A17 1.88271 0.00078 -0.00080 0.00044 -0.00037 1.88235 A18 1.88866 0.00109 -0.00065 0.00500 0.00434 1.89300 A19 1.99251 0.00032 -0.00061 0.00100 0.00038 1.99290 A20 2.22571 -0.00086 -0.00070 -0.00169 -0.00239 2.22333 A21 2.06495 0.00054 0.00131 0.00069 0.00199 2.06695 A22 2.11161 0.00000 0.00005 0.00103 0.00108 2.11268 A23 2.13522 0.00001 -0.00051 -0.00099 -0.00150 2.13372 A24 2.03623 -0.00001 0.00043 -0.00001 0.00041 2.03664 D1 3.13924 0.00015 -0.00151 0.00040 -0.00111 3.13813 D2 0.04002 -0.00002 0.00039 0.00057 0.00096 0.04098 D3 -0.00242 0.00018 -0.00205 0.00530 0.00325 0.00083 D4 -3.10164 0.00001 -0.00014 0.00546 0.00532 -3.09632 D5 1.74267 0.00035 -0.00574 -0.00133 -0.00707 1.73561 D6 -0.27316 0.00007 -0.00498 -0.00211 -0.00709 -0.28025 D7 -2.45699 0.00052 -0.00752 0.00188 -0.00564 -2.46263 D8 -1.35774 0.00018 -0.00386 -0.00120 -0.00506 -1.36280 D9 2.90960 -0.00010 -0.00310 -0.00198 -0.00508 2.90452 D10 0.72578 0.00035 -0.00564 0.00201 -0.00363 0.72215 D11 -2.89357 -0.00025 -0.01660 -0.00492 -0.02151 -2.91508 D12 -0.91191 -0.00018 -0.01609 -0.00771 -0.02381 -0.93572 D13 1.24737 -0.00019 -0.01426 -0.00442 -0.01868 1.22868 D14 -0.79865 -0.00019 -0.01713 -0.00363 -0.02075 -0.81940 D15 1.18301 -0.00012 -0.01662 -0.00642 -0.02305 1.15996 D16 -2.94090 -0.00014 -0.01479 -0.00314 -0.01792 -2.95882 D17 1.20797 0.00006 -0.01785 -0.00180 -0.01965 1.18832 D18 -3.09355 0.00013 -0.01734 -0.00460 -0.02195 -3.11550 D19 -0.93427 0.00011 -0.01551 -0.00131 -0.01682 -0.95109 D20 3.06030 0.00021 0.01328 0.02921 0.04249 3.10279 D21 -0.07772 0.00030 0.01470 0.03085 0.04555 -0.03218 D22 0.91341 0.00025 0.01617 0.02934 0.04551 0.95892 D23 -2.22461 0.00034 0.01758 0.03098 0.04857 -2.17605 D24 -1.05673 -0.00013 0.01683 0.02917 0.04600 -1.01072 D25 2.08844 -0.00004 0.01825 0.03081 0.04906 2.13750 D26 3.13087 0.00006 -0.00268 0.00414 0.00146 3.13232 D27 -0.02888 0.00020 -0.00543 0.00624 0.00081 -0.02808 D28 -0.00702 0.00016 -0.00121 0.00584 0.00463 -0.00239 D29 3.11641 0.00030 -0.00397 0.00794 0.00398 3.12039 Item Value Threshold Converged? Maximum Force 0.002410 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.082093 0.001800 NO RMS Displacement 0.021503 0.001200 NO Predicted change in Energy=-4.891023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.162407 3.648806 -0.891763 2 1 0 -4.864589 3.171091 -1.822132 3 1 0 -6.225473 3.812811 -0.747460 4 6 0 -4.266921 4.019245 0.024316 5 1 0 -4.617227 4.497861 0.939885 6 6 0 -2.771246 3.883880 -0.110853 7 1 0 -2.366074 4.860458 -0.410703 8 1 0 -2.531750 3.190108 -0.924883 9 6 0 -2.035307 3.467921 1.174432 10 1 0 -0.958696 3.627652 1.023745 11 1 0 -2.309236 4.159648 1.985389 12 6 0 -2.228755 2.055256 1.665953 13 1 0 -1.652048 1.809817 2.558456 14 6 0 -3.002058 1.110928 1.130672 15 1 0 -3.058089 0.118838 1.567799 16 1 0 -3.615599 1.292873 0.256107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087425 0.000000 3 H 1.085279 1.848981 0.000000 4 C 1.333537 2.118004 2.115226 0.000000 5 H 2.091184 3.074124 2.429584 1.090896 0.000000 6 C 2.526407 2.796181 3.513119 1.507859 2.211033 7 H 3.085287 3.329965 4.013220 2.123699 2.650142 8 H 2.670553 2.499511 3.750044 2.144589 3.088169 9 C 3.752417 4.131868 4.622781 2.570374 2.789641 10 H 4.619611 4.854221 5.559711 3.478010 3.761535 11 H 4.084060 4.690872 4.788076 2.774536 2.556226 12 C 4.205665 4.512144 4.988719 3.272055 3.492605 13 H 5.254380 5.600271 5.988095 4.259225 4.317133 14 C 3.898484 4.053683 4.606296 3.358901 3.757192 15 H 4.789391 4.906253 5.388709 4.365408 4.690525 16 H 3.043130 3.067043 3.764130 2.812659 3.426771 6 7 8 9 10 6 C 0.000000 7 H 1.098990 0.000000 8 H 1.096048 1.755533 0.000000 9 C 1.538371 2.135701 2.175031 0.000000 10 H 2.153672 2.357576 2.542261 1.098777 0.000000 11 H 2.164193 2.497122 3.075581 1.100533 1.741188 12 C 2.606760 3.492923 2.844666 1.508190 2.120827 13 H 3.560835 4.316496 3.848730 2.193563 2.478022 14 C 3.046953 4.103570 2.961332 2.547929 3.243557 15 H 4.132274 5.184236 3.990388 3.523801 4.124950 16 H 2.749710 3.838438 2.483740 2.841035 3.619336 11 12 13 14 15 11 H 0.000000 12 C 2.130019 0.000000 13 H 2.506393 1.090593 0.000000 14 C 3.241179 1.332771 2.085555 0.000000 15 H 4.130775 2.108825 2.412003 1.085569 0.000000 16 H 3.593800 2.119488 3.069784 1.083698 1.846541 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 -2.342623 0.697510 -0.002819 2 1 0 -2.439098 0.975339 1.044079 3 1 0 -3.032811 1.166875 -0.696481 4 6 0 -1.425907 -0.179330 -0.414045 5 1 0 -1.372382 -0.426704 -1.475174 6 6 0 -0.464221 -0.921809 0.478997 7 1 0 -0.864321 -1.931628 0.646225 8 1 0 -0.423351 -0.441837 1.463516 9 6 0 0.955698 -1.089766 -0.088635 10 1 0 1.487917 -1.830331 0.524242 11 1 0 0.891761 -1.548040 -1.087169 12 6 0 1.822191 0.141082 -0.182653 13 1 0 2.828928 -0.048743 -0.556604 14 6 0 1.491027 1.390605 0.141850 15 1 0 2.203766 2.203090 0.040206 16 1 0 0.502607 1.652228 0.500988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476793 2.3115659 1.8133347 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0586120068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.35D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 0.000292 -0.000779 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624084024 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0102 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 0.000524938 0.000029017 0.000861518 2 1 0.000062997 -0.000203235 -0.000161806 3 1 -0.000367676 -0.000091207 -0.000047587 4 6 0.000092003 0.000001233 -0.000604974 5 1 -0.000051376 0.000163813 0.000235829 6 6 -0.000637909 -0.000567963 0.000433294 7 1 0.000216445 0.000481299 -0.000148017 8 1 0.000197989 -0.000071071 -0.000404754 9 6 -0.000020466 -0.000663181 -0.000072444 10 1 0.000559293 0.000159779 0.000137341 11 1 -0.000008964 0.000341270 0.000202168 12 6 -0.000492767 0.000689313 -0.000117199 13 1 0.000192823 -0.000094276 0.000226763 14 6 0.000152239 0.000166344 0.000085547 15 1 0.000051292 -0.000277062 0.000065435 16 1 -0.000470862 -0.000064074 -0.000691112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861518 RMS 0.000346281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556607 RMS 0.000366753 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -6.16D-05 DEPred=-4.89D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.4898D+00 3.9175D-01 Trust test= 1.26D+00 RLast= 1.31D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00184 0.00280 0.00548 0.01255 0.01573 Eigenvalues --- 0.02659 0.02681 0.02759 0.03151 0.03563 Eigenvalues --- 0.04065 0.05097 0.05287 0.09608 0.10099 Eigenvalues --- 0.13019 0.13772 0.15444 0.15986 0.16004 Eigenvalues --- 0.16025 0.16240 0.16367 0.20895 0.21784 Eigenvalues --- 0.22691 0.24848 0.27523 0.30103 0.30338 Eigenvalues --- 0.36676 0.37183 0.37229 0.37230 0.37230 Eigenvalues --- 0.37233 0.37236 0.37290 0.37635 0.43144 Eigenvalues --- 0.53430 0.57679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.80221477D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39275 -0.39275 Iteration 1 RMS(Cart)= 0.02054895 RMS(Int)= 0.00009922 Iteration 2 RMS(Cart)= 0.00017359 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 0.00025 -0.00009 0.00013 0.00004 2.05498 R2 2.05088 0.00034 -0.00005 0.00045 0.00040 2.05128 R3 2.52002 -0.00052 0.00017 -0.00032 -0.00015 2.51987 R4 2.06149 0.00029 -0.00018 0.00003 -0.00015 2.06134 R5 2.84944 -0.00024 -0.00092 0.00123 0.00031 2.84975 R6 2.07679 0.00055 -0.00001 0.00047 0.00046 2.07725 R7 2.07123 0.00039 0.00005 0.00038 0.00043 2.07166 R8 2.90710 -0.00022 -0.00214 0.00047 -0.00168 2.90542 R9 2.07639 0.00055 0.00039 0.00112 0.00151 2.07790 R10 2.07971 0.00037 -0.00018 -0.00008 -0.00025 2.07945 R11 2.85007 -0.00046 -0.00009 -0.00016 -0.00026 2.84981 R12 2.06092 0.00031 -0.00005 0.00024 0.00019 2.06112 R13 2.51857 0.00049 -0.00013 0.00066 0.00053 2.51910 R14 2.05143 0.00028 -0.00008 0.00024 0.00016 2.05159 R15 2.04789 0.00081 -0.00010 0.00081 0.00071 2.04860 A1 2.03579 -0.00010 0.00019 0.00019 0.00038 2.03617 A2 2.12452 -0.00011 0.00004 -0.00078 -0.00074 2.12379 A3 2.12286 0.00021 -0.00024 0.00060 0.00036 2.12322 A4 2.07463 0.00002 0.00070 -0.00016 0.00053 2.07516 A5 2.18899 0.00007 -0.00144 -0.00010 -0.00155 2.18744 A6 2.01878 -0.00008 0.00072 0.00052 0.00124 2.02001 A7 1.88639 0.00032 0.00048 0.00057 0.00106 1.88745 A8 1.91787 0.00038 0.00013 -0.00020 -0.00007 1.91779 A9 2.00855 -0.00107 -0.00163 -0.00004 -0.00167 2.00687 A10 1.85383 -0.00021 -0.00028 -0.00104 -0.00131 1.85252 A11 1.86696 0.00045 0.00098 -0.00011 0.00088 1.86784 A12 1.92285 0.00019 0.00043 0.00072 0.00115 1.92400 A13 1.89110 0.00065 -0.00031 0.00137 0.00106 1.89216 A14 1.90353 0.00029 0.00044 -0.00016 0.00028 1.90380 A15 2.05351 -0.00156 -0.00090 -0.00040 -0.00131 2.05220 A16 1.82716 -0.00029 -0.00082 -0.00043 -0.00125 1.82591 A17 1.88235 0.00048 -0.00014 0.00028 0.00013 1.88248 A18 1.89300 0.00055 0.00170 -0.00065 0.00105 1.89405 A19 1.99290 0.00018 0.00015 0.00003 0.00018 1.99307 A20 2.22333 -0.00033 -0.00094 -0.00007 -0.00101 2.22232 A21 2.06695 0.00015 0.00078 0.00001 0.00079 2.06774 A22 2.11268 -0.00014 0.00042 -0.00065 -0.00023 2.11246 A23 2.13372 0.00026 -0.00059 0.00080 0.00021 2.13393 A24 2.03664 -0.00013 0.00016 -0.00016 0.00001 2.03665 D1 3.13813 0.00021 -0.00043 0.00372 0.00329 3.14142 D2 0.04098 -0.00002 0.00038 -0.00352 -0.00314 0.03784 D3 0.00083 0.00003 0.00128 -0.00019 0.00109 0.00191 D4 -3.09632 -0.00019 0.00209 -0.00744 -0.00535 -3.10167 D5 1.73561 0.00033 -0.00278 0.03062 0.02785 1.76346 D6 -0.28025 0.00020 -0.00278 0.03164 0.02886 -0.25139 D7 -2.46263 0.00045 -0.00222 0.03088 0.02866 -2.43396 D8 -1.36280 0.00011 -0.00199 0.02360 0.02161 -1.34119 D9 2.90452 -0.00002 -0.00200 0.02462 0.02263 2.92715 D10 0.72215 0.00023 -0.00143 0.02385 0.02243 0.74457 D11 -2.91508 -0.00014 -0.00845 -0.01279 -0.02124 -2.93633 D12 -0.93572 0.00001 -0.00935 -0.01267 -0.02202 -0.95774 D13 1.22868 -0.00019 -0.00734 -0.01401 -0.02135 1.20734 D14 -0.81940 -0.00009 -0.00815 -0.01217 -0.02032 -0.83972 D15 1.15996 0.00006 -0.00905 -0.01204 -0.02109 1.13887 D16 -2.95882 -0.00013 -0.00704 -0.01338 -0.02042 -2.97925 D17 1.18832 0.00001 -0.00772 -0.01308 -0.02080 1.16752 D18 -3.11550 0.00016 -0.00862 -0.01296 -0.02157 -3.13707 D19 -0.95109 -0.00003 -0.00661 -0.01430 -0.02091 -0.97200 D20 3.10279 0.00016 0.01669 -0.00020 0.01649 3.11928 D21 -0.03218 0.00026 0.01789 0.00384 0.02173 -0.01045 D22 0.95892 0.00002 0.01787 -0.00197 0.01591 0.97482 D23 -2.17605 0.00012 0.01907 0.00207 0.02114 -2.15490 D24 -1.01072 -0.00016 0.01807 -0.00129 0.01678 -0.99394 D25 2.13750 -0.00005 0.01927 0.00275 0.02202 2.15951 D26 3.13232 -0.00013 0.00057 -0.00612 -0.00555 3.12677 D27 -0.02808 0.00001 0.00032 -0.00649 -0.00618 -0.03425 D28 -0.00239 -0.00002 0.00182 -0.00193 -0.00011 -0.00251 D29 3.12039 0.00012 0.00156 -0.00230 -0.00074 3.11965 Item Value Threshold Converged? Maximum Force 0.001557 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.065262 0.001800 NO RMS Displacement 0.020511 0.001200 NO Predicted change in Energy=-3.087780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.156647 3.626895 -0.878788 2 1 0 -4.855875 3.136556 -1.801635 3 1 0 -6.221305 3.780904 -0.733597 4 6 0 -4.262436 4.021492 0.028291 5 1 0 -4.614610 4.509234 0.938215 6 6 0 -2.766121 3.894087 -0.109350 7 1 0 -2.364485 4.874850 -0.401079 8 1 0 -2.524234 3.209193 -0.930469 9 6 0 -2.029939 3.469329 1.171850 10 1 0 -0.951018 3.613904 1.016616 11 1 0 -2.289476 4.165593 1.983475 12 6 0 -2.241541 2.059644 1.664031 13 1 0 -1.676779 1.810637 2.563284 14 6 0 -3.013864 1.120212 1.118132 15 1 0 -3.080688 0.127925 1.553497 16 1 0 -3.616460 1.306738 0.236488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087448 0.000000 3 H 1.085493 1.849403 0.000000 4 C 1.333459 2.117525 2.115544 0.000000 5 H 2.091369 3.073960 2.430409 1.090816 0.000000 6 C 2.525479 2.793699 3.512947 1.508024 2.211947 7 H 3.095443 3.345183 4.022729 2.124805 2.643945 8 H 2.665849 2.490132 3.746192 2.144854 3.090592 9 C 3.742492 4.115613 4.614689 2.568395 2.795803 10 H 4.613029 4.839246 5.555813 3.479712 3.772223 11 H 4.086982 4.687471 4.794763 2.781381 2.572335 12 C 4.173733 4.472731 4.954783 3.257070 3.486941 13 H 5.220741 5.560327 5.950134 4.242605 4.307451 14 C 3.855214 3.997961 4.560248 3.341274 3.752363 15 H 4.740085 4.843559 5.332779 4.345417 4.682666 16 H 2.999858 3.006381 3.721260 2.798307 3.427055 6 7 8 9 10 6 C 0.000000 7 H 1.099232 0.000000 8 H 1.096278 1.755046 0.000000 9 C 1.537484 2.135770 2.175257 0.000000 10 H 2.154274 2.365952 2.535731 1.099577 0.000000 11 H 2.163521 2.488929 3.075854 1.100399 1.740875 12 C 2.604851 3.493591 2.851808 1.508054 2.121395 13 H 3.559551 4.318540 3.857518 2.193643 2.484086 14 C 3.043431 4.102072 2.966537 2.547419 3.237921 15 H 4.128921 5.183300 3.996741 3.523450 4.120167 16 H 2.745370 3.834756 2.484770 2.840555 3.610567 11 12 13 14 15 11 H 0.000000 12 C 2.130578 0.000000 13 H 2.501479 1.090696 0.000000 14 C 3.247753 1.333050 2.086372 0.000000 15 H 4.136866 2.109010 2.412913 1.085652 0.000000 16 H 3.603596 2.120177 3.070873 1.084071 1.846934 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 -2.322737 0.702347 -0.002799 2 1 0 -2.407760 0.986492 1.043422 3 1 0 -3.010298 1.178978 -0.694447 4 6 0 -1.420640 -0.188748 -0.415454 5 1 0 -1.375159 -0.440469 -1.475854 6 6 0 -0.461011 -0.935393 0.476605 7 1 0 -0.856898 -1.948893 0.632821 8 1 0 -0.428950 -0.464819 1.466229 9 6 0 0.961786 -1.089679 -0.085268 10 1 0 1.503419 -1.817668 0.535808 11 1 0 0.907125 -1.558822 -1.079147 12 6 0 1.810493 0.152647 -0.187990 13 1 0 2.815824 -0.023337 -0.572639 14 6 0 1.466549 1.396495 0.146025 15 1 0 2.168150 2.218384 0.041649 16 1 0 0.477906 1.644139 0.515444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6913010 2.3437584 1.8277645 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3102567042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.36D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000757 0.000100 -0.001932 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624122497 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0102 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 0.000271587 0.000197315 0.000856965 2 1 0.000011489 -0.000129208 -0.000193809 3 1 -0.000229755 -0.000063685 -0.000113951 4 6 0.000283348 -0.000224208 -0.000818618 5 1 0.000027012 0.000242272 0.000243671 6 6 -0.000825088 -0.000161382 -0.000027249 7 1 0.000171340 0.000384200 -0.000061117 8 1 0.000051399 -0.000154344 -0.000189151 9 6 0.000452915 -0.000592763 0.000277929 10 1 0.000138405 0.000108143 0.000109946 11 1 -0.000165701 0.000299444 0.000270450 12 6 -0.000316300 0.000384922 -0.000370041 13 1 0.000133027 -0.000140447 0.000153083 14 6 0.000178043 0.000244767 0.000150717 15 1 -0.000005127 -0.000212551 0.000104787 16 1 -0.000176595 -0.000182474 -0.000393611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856965 RMS 0.000307685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507585 RMS 0.000212318 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.85D-05 DEPred=-3.09D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.4898D+00 3.0404D-01 Trust test= 1.25D+00 RLast= 1.01D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00173 0.00328 0.00469 0.01253 0.01518 Eigenvalues --- 0.02662 0.02681 0.02849 0.03137 0.03572 Eigenvalues --- 0.03946 0.05103 0.05304 0.09603 0.10108 Eigenvalues --- 0.12995 0.13402 0.15530 0.15913 0.16006 Eigenvalues --- 0.16028 0.16078 0.16313 0.20598 0.22001 Eigenvalues --- 0.23152 0.24172 0.28040 0.29826 0.31113 Eigenvalues --- 0.36784 0.37184 0.37227 0.37230 0.37231 Eigenvalues --- 0.37234 0.37242 0.37320 0.37522 0.40454 Eigenvalues --- 0.53448 0.56745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-7.77699822D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14684 0.13873 -0.28558 Iteration 1 RMS(Cart)= 0.02176517 RMS(Int)= 0.00021180 Iteration 2 RMS(Cart)= 0.00030850 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05498 0.00023 -0.00006 0.00026 0.00021 2.05519 R2 2.05128 0.00020 0.00003 0.00018 0.00021 2.05149 R3 2.51987 -0.00041 0.00010 -0.00033 -0.00023 2.51964 R4 2.06134 0.00030 -0.00015 0.00030 0.00015 2.06149 R5 2.84975 -0.00036 -0.00062 -0.00051 -0.00113 2.84862 R6 2.07725 0.00042 0.00006 0.00044 0.00050 2.07775 R7 2.07166 0.00025 0.00010 0.00027 0.00037 2.07204 R8 2.90542 0.00039 -0.00180 0.00099 -0.00082 2.90460 R9 2.07790 0.00013 0.00051 0.00020 0.00071 2.07861 R10 2.07945 0.00043 -0.00017 0.00038 0.00022 2.07967 R11 2.84981 -0.00018 -0.00011 -0.00064 -0.00075 2.84906 R12 2.06112 0.00023 0.00000 0.00020 0.00019 2.06131 R13 2.51910 0.00016 -0.00002 0.00036 0.00034 2.51944 R14 2.05159 0.00024 -0.00004 0.00020 0.00016 2.05175 R15 2.04860 0.00039 0.00003 0.00050 0.00053 2.04913 A1 2.03617 -0.00015 0.00020 -0.00055 -0.00035 2.03582 A2 2.12379 -0.00005 -0.00008 -0.00038 -0.00046 2.12333 A3 2.12322 0.00020 -0.00012 0.00094 0.00081 2.12403 A4 2.07516 -0.00007 0.00058 0.00000 0.00058 2.07574 A5 2.18744 0.00041 -0.00128 0.00078 -0.00050 2.18694 A6 2.02001 -0.00034 0.00070 -0.00072 -0.00002 2.01999 A7 1.88745 0.00006 0.00050 0.00016 0.00067 1.88811 A8 1.91779 0.00025 0.00008 0.00137 0.00145 1.91925 A9 2.00687 -0.00048 -0.00143 -0.00199 -0.00343 2.00345 A10 1.85252 -0.00005 -0.00039 -0.00030 -0.00069 1.85183 A11 1.86784 0.00019 0.00085 -0.00004 0.00081 1.86865 A12 1.92400 0.00005 0.00048 0.00086 0.00134 1.92534 A13 1.89216 0.00030 -0.00007 0.00143 0.00136 1.89352 A14 1.90380 -0.00002 0.00036 -0.00020 0.00016 1.90397 A15 2.05220 -0.00051 -0.00085 -0.00180 -0.00265 2.04956 A16 1.82591 -0.00009 -0.00078 -0.00051 -0.00129 1.82462 A17 1.88248 0.00009 -0.00009 0.00069 0.00061 1.88309 A18 1.89405 0.00027 0.00139 0.00051 0.00190 1.89595 A19 1.99307 -0.00005 0.00014 0.00026 0.00039 1.99346 A20 2.22232 0.00026 -0.00083 0.00012 -0.00072 2.22160 A21 2.06774 -0.00021 0.00069 -0.00041 0.00027 2.06801 A22 2.11246 -0.00017 0.00027 -0.00055 -0.00028 2.11218 A23 2.13393 0.00031 -0.00040 0.00122 0.00082 2.13475 A24 2.03665 -0.00014 0.00012 -0.00064 -0.00052 2.03613 D1 3.14142 0.00006 0.00017 0.00015 0.00032 -3.14145 D2 0.03784 -0.00001 -0.00019 -0.00138 -0.00157 0.03627 D3 0.00191 0.00001 0.00109 -0.00084 0.00025 0.00216 D4 -3.10167 -0.00005 0.00073 -0.00237 -0.00164 -3.10330 D5 1.76346 0.00020 0.00207 0.02024 0.02231 1.78577 D6 -0.25139 0.00009 0.00221 0.01977 0.02198 -0.22940 D7 -2.43396 0.00018 0.00260 0.01902 0.02162 -2.41234 D8 -1.34119 0.00013 0.00173 0.01874 0.02047 -1.32072 D9 2.92715 0.00002 0.00187 0.01827 0.02014 2.94729 D10 0.74457 0.00011 0.00226 0.01753 0.01978 0.76435 D11 -2.93633 0.00009 -0.00926 0.01601 0.00675 -2.92958 D12 -0.95774 0.00013 -0.01003 0.01606 0.00602 -0.95171 D13 1.20734 0.00009 -0.00847 0.01520 0.00673 1.21406 D14 -0.83972 0.00001 -0.00891 0.01494 0.00603 -0.83369 D15 1.13887 0.00005 -0.00968 0.01499 0.00531 1.14417 D16 -2.97925 0.00001 -0.00812 0.01413 0.00601 -2.97324 D17 1.16752 0.00008 -0.00867 0.01501 0.00634 1.17386 D18 -3.13707 0.00012 -0.00943 0.01505 0.00562 -3.13145 D19 -0.97200 0.00008 -0.00787 0.01419 0.00632 -0.96568 D20 3.11928 0.00013 0.01456 0.00776 0.02231 -3.14159 D21 -0.01045 0.00020 0.01620 0.01125 0.02745 0.01700 D22 0.97482 0.00002 0.01533 0.00656 0.02189 0.99672 D23 -2.15490 0.00009 0.01697 0.01005 0.02703 -2.12788 D24 -0.99394 -0.00005 0.01560 0.00656 0.02216 -0.97179 D25 2.15951 0.00002 0.01724 0.01005 0.02729 2.18680 D26 3.12677 -0.00004 -0.00040 -0.00298 -0.00338 3.12339 D27 -0.03425 0.00009 -0.00068 -0.00106 -0.00174 -0.03599 D28 -0.00251 0.00004 0.00130 0.00064 0.00194 -0.00057 D29 3.11965 0.00017 0.00103 0.00256 0.00359 3.12324 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.070135 0.001800 NO RMS Displacement 0.021766 0.001200 NO Predicted change in Energy=-2.184571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.158682 3.620202 -0.862778 2 1 0 -4.863643 3.104842 -1.773898 3 1 0 -6.222268 3.782381 -0.717813 4 6 0 -4.258831 4.033864 0.029938 5 1 0 -4.604273 4.546348 0.928870 6 6 0 -2.764487 3.894034 -0.110467 7 1 0 -2.355019 4.870160 -0.407799 8 1 0 -2.528335 3.203233 -0.928565 9 6 0 -2.033401 3.470370 1.173490 10 1 0 -0.952982 3.610771 1.022243 11 1 0 -2.292381 4.169902 1.982637 12 6 0 -2.253136 2.062273 1.665442 13 1 0 -1.709980 1.817695 2.579226 14 6 0 -3.005413 1.117517 1.100623 15 1 0 -3.078468 0.125691 1.536247 16 1 0 -3.584178 1.297912 0.201564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087559 0.000000 3 H 1.085602 1.849388 0.000000 4 C 1.333338 2.117240 2.116001 0.000000 5 H 2.091678 3.074113 2.431690 1.090894 0.000000 6 C 2.524505 2.792183 3.512489 1.507424 2.211458 7 H 3.103213 3.357942 4.029266 2.124972 2.636414 8 H 2.664004 2.485545 3.744993 2.145528 3.092498 9 C 3.733125 4.102558 4.606624 2.564717 2.797669 10 H 4.608829 4.834009 5.551812 3.477400 3.770404 11 H 4.076056 4.675179 4.783995 2.774610 2.568459 12 C 4.154664 4.441932 4.938895 3.253437 3.498716 13 H 5.195187 5.527389 5.923782 4.231656 4.306525 14 C 3.841216 3.957948 4.555915 3.350000 3.787180 15 H 4.721675 4.797838 5.323124 4.351556 4.715846 16 H 3.000819 2.967234 3.738630 2.823126 3.481652 6 7 8 9 10 6 C 0.000000 7 H 1.099497 0.000000 8 H 1.096476 1.754959 0.000000 9 C 1.537050 2.136194 2.175997 0.000000 10 H 2.155185 2.365754 2.540370 1.099951 0.000000 11 H 2.163346 2.491679 3.076560 1.100515 1.740394 12 C 2.602053 3.491839 2.847174 1.507660 2.121780 13 H 3.557754 4.319252 3.859277 2.193634 2.492461 14 C 3.038721 4.096423 2.948800 2.546769 3.230314 15 H 4.124397 5.178096 3.981107 3.522873 4.114325 16 H 2.740274 3.826632 2.454027 2.840621 3.598058 11 12 13 14 15 11 H 0.000000 12 C 2.131725 0.000000 13 H 2.495593 1.090796 0.000000 14 C 3.256288 1.333231 2.086782 0.000000 15 H 4.144012 2.109079 2.413181 1.085737 0.000000 16 H 3.617911 2.121052 3.071818 1.084352 1.846950 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 -2.309666 0.713120 -0.011926 2 1 0 -2.374848 1.028810 1.026763 3 1 0 -3.002245 1.178319 -0.706516 4 6 0 -1.424975 -0.201001 -0.411296 5 1 0 -1.398111 -0.484694 -1.464313 6 6 0 -0.460317 -0.930961 0.488104 7 1 0 -0.853491 -1.942628 0.663714 8 1 0 -0.422791 -0.444580 1.470084 9 6 0 0.957831 -1.090953 -0.082670 10 1 0 1.505505 -1.812760 0.540980 11 1 0 0.895954 -1.570810 -1.071124 12 6 0 1.802517 0.152076 -0.202760 13 1 0 2.798030 -0.021405 -0.613483 14 6 0 1.467367 1.393507 0.149417 15 1 0 2.166153 2.216212 0.032458 16 1 0 0.489307 1.638806 0.548223 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6665173 2.3549174 1.8351487 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4157731250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.36D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003345 -0.000993 0.000938 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624146694 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0102 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 0.000104243 0.000243254 0.000737306 2 1 -0.000016953 -0.000079781 -0.000148439 3 1 -0.000157047 -0.000067525 -0.000081977 4 6 0.000076813 -0.000353634 -0.001073372 5 1 0.000057140 0.000191173 0.000200422 6 6 -0.000582126 0.000310160 -0.000157712 7 1 0.000090660 0.000260294 -0.000009092 8 1 -0.000032767 -0.000102627 -0.000031053 9 6 0.000793446 -0.000391132 0.000320835 10 1 0.000003473 -0.000015253 0.000086594 11 1 -0.000261476 0.000118367 0.000203107 12 6 -0.000176454 0.000061915 -0.000350358 13 1 0.000005299 -0.000161027 0.000126953 14 6 0.000249405 0.000303249 0.000251177 15 1 -0.000016039 -0.000157020 0.000056237 16 1 -0.000137618 -0.000160412 -0.000130628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073372 RMS 0.000292747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801167 RMS 0.000186630 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.42D-05 DEPred=-2.18D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 2.4898D+00 2.4695D-01 Trust test= 1.11D+00 RLast= 8.23D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00175 0.00253 0.00431 0.01294 0.01502 Eigenvalues --- 0.02667 0.02685 0.02856 0.03158 0.03542 Eigenvalues --- 0.04031 0.05138 0.05306 0.09575 0.10108 Eigenvalues --- 0.12866 0.13265 0.15463 0.15679 0.15998 Eigenvalues --- 0.16033 0.16049 0.16323 0.20594 0.22172 Eigenvalues --- 0.22611 0.25028 0.27712 0.30004 0.34591 Eigenvalues --- 0.36796 0.37175 0.37221 0.37231 0.37231 Eigenvalues --- 0.37235 0.37240 0.37512 0.37594 0.38944 Eigenvalues --- 0.53667 0.56555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.29919535D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76301 -0.57128 -0.66966 0.47793 Iteration 1 RMS(Cart)= 0.02124202 RMS(Int)= 0.00025852 Iteration 2 RMS(Cart)= 0.00036699 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 0.00016 0.00027 0.00020 0.00048 2.05567 R2 2.05149 0.00013 0.00029 0.00003 0.00032 2.05181 R3 2.51964 -0.00032 -0.00041 -0.00018 -0.00058 2.51906 R4 2.06149 0.00024 0.00030 0.00037 0.00067 2.06216 R5 2.84862 -0.00010 0.00031 -0.00176 -0.00144 2.84718 R6 2.07775 0.00027 0.00048 0.00033 0.00081 2.07856 R7 2.07204 0.00008 0.00030 -0.00011 0.00020 2.07223 R8 2.90460 0.00080 0.00166 0.00160 0.00326 2.90787 R9 2.07861 -0.00001 0.00035 -0.00034 0.00001 2.07862 R10 2.07967 0.00029 0.00033 0.00044 0.00077 2.08045 R11 2.84906 0.00010 -0.00050 0.00080 0.00030 2.84936 R12 2.06131 0.00015 0.00024 0.00015 0.00039 2.06170 R13 2.51944 -0.00012 0.00052 -0.00112 -0.00060 2.51884 R14 2.05175 0.00017 0.00026 0.00017 0.00043 2.05217 R15 2.04913 0.00015 0.00066 -0.00049 0.00017 2.04929 A1 2.03582 -0.00013 -0.00043 -0.00070 -0.00113 2.03469 A2 2.12333 0.00000 -0.00054 0.00042 -0.00012 2.12320 A3 2.12403 0.00014 0.00098 0.00027 0.00125 2.12528 A4 2.07574 -0.00018 -0.00030 0.00003 -0.00028 2.07546 A5 2.18694 0.00064 0.00108 0.00209 0.00316 2.19010 A6 2.01999 -0.00046 -0.00065 -0.00214 -0.00280 2.01720 A7 1.88811 -0.00004 0.00013 0.00039 0.00052 1.88863 A8 1.91925 0.00003 0.00094 -0.00112 -0.00019 1.91906 A9 2.00345 0.00000 -0.00095 -0.00018 -0.00113 2.00232 A10 1.85183 0.00004 -0.00044 0.00150 0.00106 1.85289 A11 1.86865 0.00004 -0.00042 0.00110 0.00068 1.86933 A12 1.92534 -0.00006 0.00071 -0.00143 -0.00071 1.92463 A13 1.89352 0.00008 0.00162 -0.00023 0.00139 1.89491 A14 1.90397 -0.00013 -0.00036 -0.00165 -0.00201 1.90195 A15 2.04956 0.00012 -0.00117 0.00157 0.00040 2.04995 A16 1.82462 0.00006 -0.00022 0.00096 0.00074 1.82536 A17 1.88309 -0.00010 0.00066 -0.00035 0.00031 1.88340 A18 1.89595 -0.00004 -0.00042 -0.00031 -0.00073 1.89522 A19 1.99346 -0.00006 0.00015 0.00003 0.00017 1.99363 A20 2.22160 0.00042 0.00040 0.00173 0.00213 2.22373 A21 2.06801 -0.00036 -0.00059 -0.00168 -0.00228 2.06573 A22 2.11218 -0.00012 -0.00077 0.00005 -0.00073 2.11145 A23 2.13475 0.00026 0.00138 0.00053 0.00192 2.13667 A24 2.03613 -0.00014 -0.00059 -0.00060 -0.00119 2.03494 D1 -3.14145 0.00002 0.00140 -0.00149 -0.00009 -3.14154 D2 0.03627 -0.00002 -0.00226 -0.00107 -0.00333 0.03295 D3 0.00216 0.00000 -0.00116 0.00199 0.00083 0.00299 D4 -3.10330 -0.00005 -0.00482 0.00241 -0.00241 -3.10571 D5 1.78577 0.00010 0.02574 0.01299 0.03873 1.82449 D6 -0.22940 0.00006 0.02569 0.01159 0.03728 -0.19213 D7 -2.41234 0.00013 0.02469 0.01456 0.03925 -2.37309 D8 -1.32072 0.00006 0.02218 0.01336 0.03554 -1.28518 D9 2.94729 0.00002 0.02213 0.01196 0.03409 2.98138 D10 0.76435 0.00008 0.02113 0.01493 0.03606 0.80042 D11 -2.92958 0.00004 0.01136 -0.00194 0.00942 -2.92016 D12 -0.95171 0.00008 0.01175 -0.00178 0.00997 -0.94174 D13 1.21406 0.00001 0.00997 -0.00242 0.00755 1.22161 D14 -0.83369 0.00001 0.01062 -0.00077 0.00985 -0.82384 D15 1.14417 0.00006 0.01102 -0.00061 0.01041 1.15458 D16 -2.97324 -0.00001 0.00924 -0.00125 0.00799 -2.96525 D17 1.17386 0.00005 0.01024 0.00088 0.01112 1.18499 D18 -3.13145 0.00010 0.01064 0.00104 0.01168 -3.11978 D19 -0.96568 0.00003 0.00885 0.00040 0.00925 -0.95642 D20 -3.14159 0.00009 -0.00012 0.00574 0.00562 -3.13597 D21 0.01700 0.00008 0.00334 0.00019 0.00353 0.02053 D22 0.99672 -0.00003 -0.00200 0.00521 0.00322 0.99993 D23 -2.12788 -0.00004 0.00146 -0.00034 0.00113 -2.12675 D24 -0.97179 -0.00003 -0.00187 0.00443 0.00256 -0.96923 D25 2.18680 -0.00004 0.00160 -0.00113 0.00047 2.18727 D26 3.12339 0.00000 -0.00434 0.00644 0.00210 3.12549 D27 -0.03599 0.00002 -0.00289 0.00487 0.00198 -0.03401 D28 -0.00057 -0.00001 -0.00075 0.00066 -0.00009 -0.00065 D29 3.12324 0.00000 0.00070 -0.00090 -0.00021 3.12303 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.091122 0.001800 NO RMS Displacement 0.021296 0.001200 NO Predicted change in Energy=-1.177289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.158790 3.607224 -0.847534 2 1 0 -4.869178 3.059574 -1.741703 3 1 0 -6.221690 3.776573 -0.704495 4 6 0 -4.253821 4.050019 0.025353 5 1 0 -4.594102 4.594568 0.907680 6 6 0 -2.760785 3.901194 -0.111464 7 1 0 -2.343898 4.875221 -0.406961 8 1 0 -2.527092 3.208501 -0.928808 9 6 0 -2.036261 3.470587 1.175967 10 1 0 -0.954861 3.612816 1.033657 11 1 0 -2.303062 4.166112 1.986582 12 6 0 -2.258684 2.060083 1.660236 13 1 0 -1.724951 1.812807 2.579079 14 6 0 -3.003935 1.115197 1.087131 15 1 0 -3.079338 0.122743 1.521486 16 1 0 -3.575030 1.293975 0.182753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087811 0.000000 3 H 1.085769 1.849102 0.000000 4 C 1.333030 2.117104 2.116591 0.000000 5 H 2.091530 3.074264 2.432543 1.091249 0.000000 6 C 2.525598 2.794874 3.513557 1.506660 2.209179 7 H 3.118580 3.384546 4.041389 2.125009 2.621157 8 H 2.662973 2.483615 3.744740 2.144801 3.092960 9 C 3.723361 4.087438 4.598650 2.564611 2.806753 10 H 4.605642 4.830173 5.548646 3.477206 3.771443 11 H 4.061989 4.659344 4.769621 2.768638 2.568359 12 C 4.134389 4.403050 4.923790 3.257800 3.527624 13 H 5.172318 5.487235 5.904143 4.233417 4.331720 14 C 3.820540 3.906665 4.543874 3.361959 3.829733 15 H 4.698722 4.740981 5.308469 4.363636 4.761143 16 H 2.986789 2.914736 3.735681 2.842765 3.529581 6 7 8 9 10 6 C 0.000000 7 H 1.099928 0.000000 8 H 1.096579 1.756086 0.000000 9 C 1.538778 2.138527 2.177081 0.000000 10 H 2.157736 2.366108 2.546890 1.099957 0.000000 11 H 2.163675 2.496708 3.076801 1.100925 1.741221 12 C 2.603981 3.493646 2.845006 1.507816 2.122153 13 H 3.559963 4.321795 3.859620 2.194054 2.494273 14 C 3.042619 4.099480 2.945049 2.547969 3.231047 15 H 4.128522 5.181296 3.978797 3.523557 4.114850 16 H 2.747208 3.832593 2.449317 2.844631 3.600882 11 12 13 14 15 11 H 0.000000 12 C 2.131626 0.000000 13 H 2.494656 1.091004 0.000000 14 C 3.257042 1.332914 2.085275 0.000000 15 H 4.143399 2.108557 2.410225 1.085963 0.000000 16 H 3.622275 2.121944 3.071541 1.084440 1.846538 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 -2.291871 0.729959 -0.017709 2 1 0 -2.330131 1.080184 1.011471 3 1 0 -2.989763 1.186987 -0.712668 4 6 0 -1.433868 -0.214354 -0.403809 5 1 0 -1.433744 -0.532244 -1.447730 6 6 0 -0.462507 -0.934010 0.495401 7 1 0 -0.851097 -1.946113 0.681111 8 1 0 -0.420368 -0.439066 1.473021 9 6 0 0.954378 -1.092388 -0.083554 10 1 0 1.506851 -1.814849 0.535099 11 1 0 0.885427 -1.570254 -1.072961 12 6 0 1.797413 0.151496 -0.208271 13 1 0 2.789063 -0.020142 -0.629530 14 6 0 1.467096 1.392690 0.148082 15 1 0 2.165952 2.214574 0.023894 16 1 0 0.493966 1.640569 0.557453 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6252313 2.3680441 1.8390812 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4211235937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002419 -0.001061 0.001292 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.624163336 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0102 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 0.000012551 0.000153413 0.000151255 2 1 -0.000010933 0.000006687 -0.000033740 3 1 -0.000015357 -0.000046179 0.000023888 4 6 -0.000046529 -0.000085995 -0.000281293 5 1 -0.000016009 0.000063204 0.000060729 6 6 -0.000013814 -0.000091285 -0.000159150 7 1 -0.000000067 -0.000042937 0.000086136 8 1 0.000030339 -0.000019013 -0.000008642 9 6 0.000237045 0.000027419 0.000152766 10 1 -0.000068754 0.000010170 -0.000013987 11 1 -0.000047780 -0.000063847 0.000075197 12 6 -0.000047036 0.000242619 -0.000013097 13 1 0.000042142 0.000012028 0.000014722 14 6 -0.000025514 -0.000080826 0.000029134 15 1 0.000040188 -0.000043670 -0.000025159 16 1 -0.000070470 -0.000041788 -0.000058760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281293 RMS 0.000088384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251528 RMS 0.000070385 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.66D-05 DEPred=-1.18D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 2.4898D+00 2.8724D-01 Trust test= 1.41D+00 RLast= 9.57D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00188 0.00227 0.00427 0.01305 0.01496 Eigenvalues --- 0.02671 0.02694 0.02898 0.03170 0.03502 Eigenvalues --- 0.04179 0.05119 0.05301 0.09593 0.10129 Eigenvalues --- 0.12906 0.13580 0.15242 0.15672 0.15995 Eigenvalues --- 0.16045 0.16052 0.16350 0.20135 0.21795 Eigenvalues --- 0.22260 0.25008 0.27351 0.30006 0.31458 Eigenvalues --- 0.36802 0.37160 0.37207 0.37231 0.37233 Eigenvalues --- 0.37238 0.37245 0.37271 0.37722 0.38861 Eigenvalues --- 0.53701 0.56269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.35347914D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86764 0.46867 -0.42453 -0.13985 0.22806 Iteration 1 RMS(Cart)= 0.00420695 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05567 0.00002 0.00005 0.00003 0.00008 2.05575 R2 2.05181 0.00001 0.00002 0.00001 0.00003 2.05184 R3 2.51906 -0.00012 -0.00008 -0.00014 -0.00022 2.51884 R4 2.06216 0.00009 0.00008 0.00018 0.00026 2.06242 R5 2.84718 0.00008 0.00032 -0.00031 0.00000 2.84718 R6 2.07856 -0.00006 0.00003 -0.00012 -0.00010 2.07847 R7 2.07223 0.00003 0.00003 -0.00001 0.00002 2.07226 R8 2.90787 0.00015 0.00068 -0.00009 0.00060 2.90847 R9 2.07862 -0.00006 -0.00013 -0.00011 -0.00024 2.07838 R10 2.08045 0.00003 0.00010 0.00002 0.00012 2.08056 R11 2.84936 -0.00009 -0.00021 -0.00011 -0.00033 2.84903 R12 2.06170 0.00003 0.00002 0.00007 0.00009 2.06179 R13 2.51884 0.00017 0.00023 -0.00001 0.00022 2.51906 R14 2.05217 0.00003 0.00003 0.00005 0.00008 2.05225 R15 2.04929 0.00008 0.00015 0.00011 0.00026 2.04956 A1 2.03469 -0.00002 -0.00012 -0.00008 -0.00019 2.03450 A2 2.12320 0.00002 -0.00010 0.00026 0.00017 2.12337 A3 2.12528 -0.00001 0.00022 -0.00019 0.00003 2.12531 A4 2.07546 -0.00012 -0.00022 -0.00021 -0.00043 2.07503 A5 2.19010 0.00025 0.00039 0.00088 0.00127 2.19137 A6 2.01720 -0.00014 -0.00016 -0.00066 -0.00082 2.01638 A7 1.88863 -0.00002 -0.00022 -0.00017 -0.00039 1.88824 A8 1.91906 0.00005 0.00044 0.00048 0.00093 1.91998 A9 2.00232 0.00002 0.00009 -0.00049 -0.00040 2.00192 A10 1.85289 0.00002 -0.00010 0.00045 0.00035 1.85324 A11 1.86933 -0.00008 -0.00047 -0.00029 -0.00076 1.86857 A12 1.92463 0.00000 0.00019 0.00006 0.00025 1.92489 A13 1.89491 -0.00005 0.00036 -0.00031 0.00005 1.89496 A14 1.90195 0.00004 0.00004 0.00024 0.00028 1.90223 A15 2.04995 0.00007 -0.00030 -0.00010 -0.00040 2.04956 A16 1.82536 0.00003 0.00006 0.00035 0.00040 1.82577 A17 1.88340 -0.00001 0.00023 -0.00001 0.00023 1.88363 A18 1.89522 -0.00008 -0.00034 -0.00012 -0.00047 1.89475 A19 1.99363 -0.00012 0.00000 -0.00028 -0.00027 1.99336 A20 2.22373 0.00018 0.00011 0.00044 0.00055 2.22428 A21 2.06573 -0.00006 -0.00013 -0.00017 -0.00030 2.06543 A22 2.11145 -0.00003 -0.00022 0.00005 -0.00017 2.11128 A23 2.13667 0.00008 0.00035 0.00016 0.00051 2.13718 A24 2.03494 -0.00005 -0.00011 -0.00021 -0.00032 2.03462 D1 -3.14154 -0.00002 0.00008 -0.00053 -0.00045 3.14120 D2 0.03295 -0.00002 -0.00003 -0.00096 -0.00099 0.03195 D3 0.00299 -0.00005 -0.00086 -0.00025 -0.00112 0.00187 D4 -3.10571 -0.00004 -0.00097 -0.00069 -0.00166 -3.10737 D5 1.82449 0.00004 0.00153 0.00024 0.00177 1.82627 D6 -0.19213 -0.00001 0.00153 -0.00046 0.00107 -0.19106 D7 -2.37309 -0.00007 0.00083 -0.00056 0.00028 -2.37282 D8 -1.28518 0.00004 0.00143 -0.00019 0.00124 -1.28394 D9 2.98138 0.00000 0.00142 -0.00089 0.00053 2.98192 D10 0.80042 -0.00006 0.00073 -0.00099 -0.00026 0.80016 D11 -2.92016 0.00007 0.00780 -0.00087 0.00694 -2.91323 D12 -0.94174 0.00009 0.00808 -0.00050 0.00758 -0.93416 D13 1.22161 0.00008 0.00741 -0.00052 0.00688 1.22850 D14 -0.82384 0.00000 0.00725 -0.00159 0.00566 -0.81818 D15 1.15458 0.00002 0.00752 -0.00122 0.00631 1.16089 D16 -2.96525 0.00000 0.00685 -0.00125 0.00561 -2.95964 D17 1.18499 -0.00002 0.00698 -0.00118 0.00579 1.19078 D18 -3.11978 0.00001 0.00725 -0.00081 0.00644 -3.11334 D19 -0.95642 -0.00001 0.00658 -0.00084 0.00574 -0.95069 D20 -3.13597 -0.00004 -0.00438 0.00011 -0.00428 -3.14025 D21 0.02053 0.00000 -0.00354 0.00075 -0.00279 0.01774 D22 0.99993 -0.00002 -0.00484 0.00060 -0.00425 0.99569 D23 -2.12675 0.00002 -0.00400 0.00125 -0.00275 -2.12950 D24 -0.96923 0.00000 -0.00486 0.00026 -0.00460 -0.97383 D25 2.18727 0.00004 -0.00402 0.00091 -0.00311 2.18417 D26 3.12549 -0.00007 -0.00126 -0.00075 -0.00201 3.12348 D27 -0.03401 -0.00003 -0.00049 -0.00042 -0.00090 -0.03491 D28 -0.00065 -0.00003 -0.00038 -0.00008 -0.00046 -0.00111 D29 3.12303 0.00001 0.00039 0.00025 0.00064 3.12367 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.012787 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-1.756893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.160342 3.609838 -0.847354 2 1 0 -4.873225 3.059010 -1.740427 3 1 0 -6.222717 3.781792 -0.703404 4 6 0 -4.253418 4.052567 0.023356 5 1 0 -4.591845 4.600745 0.904317 6 6 0 -2.760720 3.899346 -0.112317 7 1 0 -2.341345 4.871840 -0.409151 8 1 0 -2.527495 3.204218 -0.927741 9 6 0 -2.038309 3.470748 1.177349 10 1 0 -0.957071 3.616248 1.038114 11 1 0 -2.309829 4.164876 1.987680 12 6 0 -2.258168 2.059611 1.660404 13 1 0 -1.722915 1.812436 2.578447 14 6 0 -3.001363 1.113214 1.086851 15 1 0 -3.073056 0.119917 1.520009 16 1 0 -3.573657 1.290789 0.182828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087854 0.000000 3 H 1.085786 1.849043 0.000000 4 C 1.332913 2.117132 2.116516 0.000000 5 H 2.091277 3.074214 2.432118 1.091386 0.000000 6 C 2.526318 2.796352 3.514062 1.506662 2.208738 7 H 3.119522 3.386601 4.042256 2.124686 2.619817 8 H 2.665122 2.486764 3.746810 2.145482 3.093261 9 C 3.723690 4.088973 4.598180 2.564552 2.805706 10 H 4.606790 4.833949 5.548632 3.476494 3.768118 11 H 4.058437 4.657545 4.764387 2.765632 2.563446 12 C 4.136988 4.404881 4.926576 3.260801 3.532008 13 H 5.175197 5.489177 5.907379 4.236758 4.336834 14 C 3.825634 3.909411 4.550105 3.367264 3.837424 15 H 4.705392 4.744399 5.317261 4.370236 4.771123 16 H 2.992797 2.917943 3.742730 2.848671 3.537381 6 7 8 9 10 6 C 0.000000 7 H 1.099877 0.000000 8 H 1.096592 1.756289 0.000000 9 C 1.539095 2.138194 2.177555 0.000000 10 H 2.157958 2.363747 2.549625 1.099832 0.000000 11 H 2.164208 2.499118 3.077324 1.100987 1.741442 12 C 2.603791 3.492651 2.842738 1.507643 2.122079 13 H 3.559837 4.320665 3.857170 2.193751 2.492565 14 C 3.042770 4.098892 2.942012 2.548260 3.232133 15 H 4.128696 5.180524 3.975177 3.523661 4.115088 16 H 2.748190 3.833139 2.447249 2.845802 3.603581 11 12 13 14 15 11 H 0.000000 12 C 2.131178 0.000000 13 H 2.495485 1.091051 0.000000 14 C 3.256126 1.333029 2.085233 0.000000 15 H 4.142816 2.108593 2.409936 1.086004 0.000000 16 H 3.621482 2.122458 3.071864 1.084579 1.846509 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 -2.293153 0.731308 -0.019398 2 1 0 -2.329889 1.087104 1.007970 3 1 0 -2.991356 1.185540 -0.715901 4 6 0 -1.436326 -0.215456 -0.401686 5 1 0 -1.438495 -0.538879 -1.444047 6 6 0 -0.462654 -0.931108 0.498224 7 1 0 -0.850636 -1.942547 0.688458 8 1 0 -0.417447 -0.432589 1.473903 9 6 0 0.952621 -1.092579 -0.084646 10 1 0 1.504568 -1.817520 0.531346 11 1 0 0.880105 -1.568041 -1.075024 12 6 0 1.798290 0.149316 -0.209265 13 1 0 2.790020 -0.024972 -0.629371 14 6 0 1.471399 1.391525 0.147141 15 1 0 2.173280 2.211099 0.024393 16 1 0 0.498786 1.642768 0.556058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6294287 2.3639859 1.8372913 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3801668831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000726 -0.000227 0.000500 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.624165107 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0102 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 -0.000006114 0.000016729 0.000009977 2 1 -0.000007476 0.000000144 -0.000002174 3 1 0.000005877 0.000005924 0.000007309 4 6 -0.000014374 -0.000056776 -0.000036721 5 1 -0.000001020 0.000012543 0.000009923 6 6 0.000025661 0.000043448 -0.000031777 7 1 -0.000002299 -0.000018271 0.000012547 8 1 0.000011774 0.000000071 0.000018057 9 6 -0.000006229 0.000022406 0.000044382 10 1 -0.000013897 -0.000015689 -0.000005471 11 1 -0.000000320 -0.000015320 -0.000000872 12 6 0.000015052 0.000010454 -0.000048114 13 1 -0.000001209 0.000011479 0.000014741 14 6 0.000016903 -0.000017227 0.000006349 15 1 -0.000005220 0.000002171 0.000000650 16 1 -0.000017108 -0.000002085 0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056776 RMS 0.000018997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066852 RMS 0.000015366 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.77D-06 DEPred=-1.76D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 2.4898D+00 6.5058D-02 Trust test= 1.01D+00 RLast= 2.17D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00189 0.00226 0.00469 0.01352 0.01561 Eigenvalues --- 0.02671 0.02742 0.02927 0.03291 0.03621 Eigenvalues --- 0.04371 0.05052 0.05312 0.09506 0.10098 Eigenvalues --- 0.12888 0.13586 0.15013 0.15686 0.15957 Eigenvalues --- 0.16018 0.16050 0.16356 0.19104 0.21087 Eigenvalues --- 0.22226 0.23793 0.27504 0.30154 0.30792 Eigenvalues --- 0.36863 0.37113 0.37195 0.37230 0.37232 Eigenvalues --- 0.37235 0.37240 0.37264 0.37827 0.38928 Eigenvalues --- 0.53825 0.56667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.96009372D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05165 -0.03934 -0.04614 0.02266 0.01118 Iteration 1 RMS(Cart)= 0.00065676 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 R2 2.05184 0.00000 -0.00001 -0.00001 -0.00001 2.05183 R3 2.51884 -0.00001 -0.00001 -0.00001 -0.00002 2.51882 R4 2.06242 0.00001 0.00002 0.00003 0.00005 2.06247 R5 2.84718 0.00002 0.00002 0.00005 0.00007 2.84725 R6 2.07847 -0.00002 -0.00002 -0.00004 -0.00006 2.07841 R7 2.07226 -0.00001 -0.00001 -0.00002 -0.00003 2.07222 R8 2.90847 0.00001 0.00012 -0.00008 0.00004 2.90851 R9 2.07838 -0.00001 -0.00005 -0.00001 -0.00006 2.07832 R10 2.08056 -0.00001 0.00001 -0.00003 -0.00002 2.08054 R11 2.84903 -0.00001 0.00001 -0.00008 -0.00006 2.84897 R12 2.06179 0.00001 0.00000 0.00003 0.00003 2.06182 R13 2.51906 0.00001 -0.00001 0.00003 0.00002 2.51908 R14 2.05225 0.00000 0.00000 0.00000 0.00000 2.05225 R15 2.04956 0.00001 -0.00001 0.00004 0.00003 2.04959 A1 2.03450 0.00000 -0.00002 0.00002 0.00000 2.03451 A2 2.12337 0.00002 0.00003 0.00010 0.00013 2.12350 A3 2.12531 -0.00002 -0.00001 -0.00012 -0.00013 2.12518 A4 2.07503 -0.00003 -0.00005 -0.00010 -0.00015 2.07488 A5 2.19137 0.00007 0.00014 0.00021 0.00035 2.19172 A6 2.01638 -0.00004 -0.00009 -0.00012 -0.00021 2.01616 A7 1.88824 0.00001 -0.00005 0.00009 0.00005 1.88829 A8 1.91998 0.00002 0.00000 0.00018 0.00018 1.92016 A9 2.00192 -0.00001 0.00010 -0.00019 -0.00009 2.00183 A10 1.85324 0.00000 0.00007 0.00002 0.00009 1.85334 A11 1.86857 0.00000 -0.00007 0.00002 -0.00005 1.86852 A12 1.92489 -0.00001 -0.00005 -0.00011 -0.00016 1.92473 A13 1.89496 -0.00001 -0.00004 -0.00004 -0.00008 1.89488 A14 1.90223 0.00000 -0.00002 0.00013 0.00011 1.90234 A15 2.04956 0.00002 0.00009 -0.00006 0.00003 2.04958 A16 1.82577 0.00001 0.00009 0.00003 0.00012 1.82589 A17 1.88363 -0.00001 -0.00001 -0.00013 -0.00013 1.88349 A18 1.89475 -0.00001 -0.00011 0.00008 -0.00003 1.89472 A19 1.99336 -0.00003 -0.00003 -0.00013 -0.00016 1.99320 A20 2.22428 0.00004 0.00009 0.00011 0.00020 2.22448 A21 2.06543 -0.00001 -0.00006 0.00003 -0.00003 2.06540 A22 2.11128 0.00000 -0.00001 -0.00002 -0.00003 2.11125 A23 2.13718 0.00001 0.00002 0.00004 0.00006 2.13723 A24 2.03462 -0.00001 -0.00001 -0.00002 -0.00004 2.03458 D1 3.14120 0.00000 -0.00007 0.00002 -0.00005 3.14115 D2 0.03195 0.00000 0.00000 0.00026 0.00026 0.03222 D3 0.00187 0.00000 -0.00007 -0.00008 -0.00015 0.00173 D4 -3.10737 0.00001 0.00000 0.00016 0.00016 -3.10721 D5 1.82627 0.00000 -0.00050 -0.00005 -0.00055 1.82572 D6 -0.19106 -0.00001 -0.00055 -0.00023 -0.00078 -0.19184 D7 -2.37282 -0.00001 -0.00055 -0.00008 -0.00064 -2.37346 D8 -1.28394 0.00001 -0.00043 0.00019 -0.00025 -1.28419 D9 2.98192 -0.00001 -0.00049 0.00001 -0.00048 2.98144 D10 0.80016 0.00000 -0.00049 0.00015 -0.00034 0.79982 D11 -2.91323 0.00000 0.00048 -0.00017 0.00032 -2.91291 D12 -0.93416 0.00000 0.00056 -0.00008 0.00047 -0.93369 D13 1.22850 0.00001 0.00046 0.00008 0.00054 1.22904 D14 -0.81818 0.00000 0.00044 -0.00015 0.00028 -0.81789 D15 1.16089 0.00000 0.00051 -0.00007 0.00044 1.16133 D16 -2.95964 0.00001 0.00041 0.00010 0.00051 -2.95913 D17 1.19078 -0.00001 0.00045 -0.00017 0.00028 1.19106 D18 -3.11334 0.00000 0.00053 -0.00009 0.00044 -3.11290 D19 -0.95069 0.00000 0.00043 0.00008 0.00051 -0.95018 D20 -3.14025 0.00000 -0.00109 0.00013 -0.00096 -3.14121 D21 0.01774 -0.00001 -0.00127 -0.00025 -0.00152 0.01622 D22 0.99569 0.00000 -0.00110 0.00034 -0.00076 0.99493 D23 -2.12950 -0.00001 -0.00128 -0.00004 -0.00132 -2.13083 D24 -0.97383 0.00001 -0.00114 0.00032 -0.00082 -0.97464 D25 2.18417 0.00000 -0.00132 -0.00006 -0.00138 2.18278 D26 3.12348 0.00001 0.00010 0.00036 0.00046 3.12394 D27 -0.03491 -0.00001 0.00011 -0.00006 0.00004 -0.03487 D28 -0.00111 0.00000 -0.00009 -0.00004 -0.00013 -0.00124 D29 3.12367 -0.00002 -0.00008 -0.00046 -0.00054 3.12313 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-6.576901D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.160469 3.610189 -0.847801 2 1 0 -4.873658 3.059659 -1.741156 3 1 0 -6.222767 3.782361 -0.703586 4 6 0 -4.253411 4.052294 0.023074 5 1 0 -4.591826 4.600221 0.904229 6 6 0 -2.760640 3.899256 -0.112402 7 1 0 -2.341307 4.871769 -0.409120 8 1 0 -2.527039 3.204052 -0.927629 9 6 0 -2.038452 3.470791 1.177459 10 1 0 -0.957272 3.616734 1.038486 11 1 0 -2.310530 4.164575 1.987880 12 6 0 -2.257666 2.059468 1.660163 13 1 0 -1.721779 1.812297 2.577855 14 6 0 -3.001328 1.113064 1.087210 15 1 0 -3.072660 0.119780 1.520454 16 1 0 -3.574673 1.290684 0.183843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087855 0.000000 3 H 1.085780 1.849039 0.000000 4 C 1.332905 2.117201 2.116427 0.000000 5 H 2.091202 3.074219 2.431858 1.091413 0.000000 6 C 2.526569 2.796892 3.514183 1.506698 2.208649 7 H 3.119568 3.386867 4.042185 2.124730 2.619821 8 H 2.665760 2.487829 3.747405 2.145626 3.093272 9 C 3.723990 4.089711 4.598250 2.564526 2.805349 10 H 4.607059 4.834752 5.548665 3.476393 3.767658 11 H 4.058397 4.657916 4.763998 2.765476 2.562889 12 C 4.137740 4.405993 4.927241 3.261045 3.532020 13 H 5.176111 5.490365 5.908291 4.237175 4.337132 14 C 3.826459 3.910819 4.550798 3.367368 3.837111 15 H 4.706435 4.746007 5.318273 4.370467 4.770948 16 H 2.993183 2.919291 3.742778 2.848336 3.536465 6 7 8 9 10 6 C 0.000000 7 H 1.099847 0.000000 8 H 1.096574 1.756312 0.000000 9 C 1.539116 2.138152 2.177444 0.000000 10 H 2.157892 2.363520 2.549527 1.099801 0.000000 11 H 2.164296 2.499336 3.077284 1.100975 1.741489 12 C 2.603803 3.492559 2.842412 1.507611 2.121929 13 H 3.559791 4.320440 3.856662 2.193626 2.492011 14 C 3.043002 4.099084 2.942236 2.548362 3.232476 15 H 4.128924 5.180689 3.975367 3.523706 4.115319 16 H 2.748647 3.833663 2.448241 2.846070 3.604402 11 12 13 14 15 11 H 0.000000 12 C 2.131118 0.000000 13 H 2.495578 1.091066 0.000000 14 C 3.255783 1.333038 2.085232 0.000000 15 H 4.142426 2.108584 2.409894 1.086003 0.000000 16 H 3.621029 2.122513 3.071903 1.084594 1.846500 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 -2.293671 0.731114 -0.019302 2 1 0 -2.330957 1.086789 1.008089 3 1 0 -2.991760 1.185153 -0.716037 4 6 0 -1.436329 -0.215197 -0.401526 5 1 0 -1.438213 -0.538362 -1.443995 6 6 0 -0.462624 -0.931117 0.498194 7 1 0 -0.850580 -1.942573 0.688219 8 1 0 -0.417060 -0.432836 1.473957 9 6 0 0.952571 -1.092538 -0.084942 10 1 0 1.504383 -1.817871 0.530653 11 1 0 0.879956 -1.567336 -1.075618 12 6 0 1.798558 0.149179 -0.208778 13 1 0 2.790517 -0.025411 -0.628254 14 6 0 1.471686 1.391588 0.146980 15 1 0 2.173846 2.210950 0.024425 16 1 0 0.498720 1.643310 0.554802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6301893 2.3634004 1.8369321 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3738918980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000006 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.624165178 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0102 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 0.000005083 -0.000002920 0.000001519 2 1 -0.000001308 0.000003395 -0.000001319 3 1 0.000000856 0.000002524 0.000004090 4 6 0.000003309 -0.000009735 -0.000011249 5 1 0.000000617 0.000002456 0.000001688 6 6 -0.000000751 0.000010058 0.000001405 7 1 -0.000006719 -0.000002993 0.000001155 8 1 0.000002352 -0.000000405 0.000000562 9 6 -0.000004361 0.000004674 0.000003239 10 1 0.000003457 -0.000000717 -0.000000666 11 1 0.000002962 -0.000005398 0.000000616 12 6 -0.000014448 -0.000000573 -0.000003297 13 1 0.000004731 0.000000796 0.000001084 14 6 0.000000567 -0.000000506 0.000004754 15 1 0.000002617 -0.000000758 -0.000002247 16 1 0.000001035 0.000000102 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014448 RMS 0.000004251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011542 RMS 0.000003450 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.13D-08 DEPred=-6.58D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.55D-03 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00199 0.00230 0.00479 0.01367 0.01590 Eigenvalues --- 0.02675 0.02804 0.02916 0.03307 0.03645 Eigenvalues --- 0.04405 0.05014 0.05303 0.09509 0.09982 Eigenvalues --- 0.12384 0.13487 0.14730 0.15370 0.15692 Eigenvalues --- 0.15999 0.16046 0.16375 0.17784 0.21107 Eigenvalues --- 0.22218 0.23771 0.27585 0.30436 0.30984 Eigenvalues --- 0.36825 0.37056 0.37189 0.37216 0.37230 Eigenvalues --- 0.37234 0.37237 0.37271 0.37757 0.38890 Eigenvalues --- 0.53947 0.56422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.32818343D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99742 0.01191 -0.01179 -0.00404 0.00651 Iteration 1 RMS(Cart)= 0.00022262 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 R2 2.05183 0.00000 0.00000 0.00000 0.00000 2.05183 R3 2.51882 -0.00001 0.00000 -0.00002 -0.00001 2.51881 R4 2.06247 0.00000 0.00000 0.00001 0.00001 2.06248 R5 2.84725 -0.00001 0.00001 -0.00004 -0.00003 2.84722 R6 2.07841 -0.00001 -0.00001 -0.00001 -0.00002 2.07839 R7 2.07222 0.00000 0.00000 0.00000 0.00000 2.07223 R8 2.90851 0.00000 0.00000 0.00001 0.00001 2.90852 R9 2.07832 0.00000 -0.00001 0.00001 0.00001 2.07833 R10 2.08054 0.00000 0.00000 -0.00001 -0.00001 2.08053 R11 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 R12 2.06182 0.00000 0.00000 0.00001 0.00001 2.06183 R13 2.51908 0.00000 0.00000 -0.00001 -0.00001 2.51907 R14 2.05225 0.00000 0.00000 0.00000 0.00000 2.05225 R15 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 2.03451 0.00000 0.00000 0.00001 0.00001 2.03452 A2 2.12350 0.00001 0.00000 0.00004 0.00005 2.12355 A3 2.12518 -0.00001 -0.00001 -0.00005 -0.00006 2.12512 A4 2.07488 0.00000 -0.00001 -0.00002 -0.00003 2.07485 A5 2.19172 0.00001 0.00001 0.00007 0.00008 2.19180 A6 2.01616 -0.00001 0.00000 -0.00005 -0.00005 2.01611 A7 1.88829 0.00000 -0.00001 -0.00002 -0.00003 1.88826 A8 1.92016 0.00000 0.00000 0.00002 0.00002 1.92018 A9 2.00183 0.00000 0.00002 -0.00003 -0.00001 2.00181 A10 1.85334 0.00000 0.00000 0.00001 0.00002 1.85336 A11 1.86852 0.00000 -0.00001 0.00004 0.00003 1.86855 A12 1.92473 0.00000 0.00000 -0.00002 -0.00002 1.92470 A13 1.89488 0.00000 -0.00001 0.00000 -0.00002 1.89486 A14 1.90234 0.00000 0.00001 0.00003 0.00004 1.90238 A15 2.04958 0.00000 0.00001 0.00002 0.00003 2.04962 A16 1.82589 0.00000 0.00001 0.00000 0.00001 1.82589 A17 1.88349 0.00000 0.00000 -0.00002 -0.00002 1.88347 A18 1.89472 0.00000 -0.00001 -0.00003 -0.00004 1.89468 A19 1.99320 -0.00001 -0.00001 -0.00005 -0.00005 1.99315 A20 2.22448 0.00001 0.00000 0.00005 0.00006 2.22454 A21 2.06540 0.00000 0.00000 -0.00001 -0.00001 2.06539 A22 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A23 2.13723 0.00000 -0.00001 0.00001 0.00000 2.13724 A24 2.03458 0.00000 0.00000 0.00000 0.00000 2.03458 D1 3.14115 0.00000 -0.00001 -0.00012 -0.00012 3.14103 D2 0.03222 0.00000 0.00001 -0.00005 -0.00004 0.03217 D3 0.00173 0.00000 -0.00001 -0.00002 -0.00003 0.00170 D4 -3.10721 0.00000 0.00000 0.00005 0.00005 -3.10716 D5 1.82572 0.00000 -0.00022 -0.00004 -0.00027 1.82545 D6 -0.19184 0.00000 -0.00022 -0.00006 -0.00028 -0.19212 D7 -2.37346 0.00000 -0.00023 -0.00003 -0.00026 -2.37371 D8 -1.28419 0.00000 -0.00021 0.00002 -0.00019 -1.28438 D9 2.98144 0.00000 -0.00021 0.00000 -0.00021 2.98123 D10 0.79982 0.00000 -0.00022 0.00004 -0.00018 0.79964 D11 -2.91291 0.00000 0.00000 -0.00029 -0.00029 -2.91320 D12 -0.93369 0.00000 0.00001 -0.00028 -0.00027 -0.93396 D13 1.22904 0.00000 0.00000 -0.00027 -0.00027 1.22877 D14 -0.81789 0.00000 -0.00001 -0.00030 -0.00031 -0.81821 D15 1.16133 0.00000 0.00000 -0.00029 -0.00029 1.16103 D16 -2.95913 0.00000 -0.00001 -0.00029 -0.00029 -2.95942 D17 1.19106 0.00000 -0.00002 -0.00027 -0.00029 1.19077 D18 -3.11290 0.00000 -0.00001 -0.00026 -0.00027 -3.11317 D19 -0.95018 0.00000 -0.00001 -0.00026 -0.00027 -0.95045 D20 -3.14121 0.00000 -0.00020 0.00008 -0.00011 -3.14132 D21 0.01622 0.00000 -0.00021 0.00027 0.00006 0.01628 D22 0.99493 0.00000 -0.00019 0.00009 -0.00010 0.99483 D23 -2.13083 0.00000 -0.00020 0.00028 0.00008 -2.13075 D24 -0.97464 0.00000 -0.00019 0.00012 -0.00007 -0.97472 D25 2.18278 0.00000 -0.00020 0.00031 0.00011 2.18289 D26 3.12394 0.00000 0.00000 -0.00017 -0.00017 3.12377 D27 -0.03487 0.00000 0.00000 -0.00007 -0.00007 -0.03494 D28 -0.00124 0.00000 -0.00002 0.00003 0.00001 -0.00123 D29 3.12313 0.00000 -0.00002 0.00013 0.00012 3.12325 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-5.326310D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3329 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5067 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0998 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0966 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5391 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0998 -DE/DX = 0.0 ! ! R10 R(9,11) 1.101 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5076 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R13 R(12,14) 1.333 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6675 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7638 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.882 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.5761 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5177 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.1911 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.017 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.6962 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.1884 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.0584 -DE/DX = 0.0 ! ! A12 A(8,6,9) 110.2787 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.5686 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9962 -DE/DX = 0.0 ! ! A15 A(6,9,12) 117.4325 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6156 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9162 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5597 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.2021 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.4535 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.3385 -DE/DX = 0.0 ! ! A22 A(12,14,15) 120.9656 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.4545 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.573 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9747 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.8458 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0989 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.03 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 104.6059 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -10.9916 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -135.989 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -73.5787 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 170.8239 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 45.8265 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -166.8974 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.4963 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.4188 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -46.8619 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.5392 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -169.5457 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 68.2427 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -178.3562 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.4411 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9779 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.9294 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.0053 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.0875 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.843 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.0643 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.9888 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.9978 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.071 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.9424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.160469 3.610189 -0.847801 2 1 0 -4.873658 3.059659 -1.741156 3 1 0 -6.222767 3.782361 -0.703586 4 6 0 -4.253411 4.052294 0.023074 5 1 0 -4.591826 4.600221 0.904229 6 6 0 -2.760640 3.899256 -0.112402 7 1 0 -2.341307 4.871769 -0.409120 8 1 0 -2.527039 3.204052 -0.927629 9 6 0 -2.038452 3.470791 1.177459 10 1 0 -0.957272 3.616734 1.038486 11 1 0 -2.310530 4.164575 1.987880 12 6 0 -2.257666 2.059468 1.660163 13 1 0 -1.721779 1.812297 2.577855 14 6 0 -3.001328 1.113064 1.087210 15 1 0 -3.072660 0.119780 1.520454 16 1 0 -3.574673 1.290684 0.183843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087855 0.000000 3 H 1.085780 1.849039 0.000000 4 C 1.332905 2.117201 2.116427 0.000000 5 H 2.091202 3.074219 2.431858 1.091413 0.000000 6 C 2.526569 2.796892 3.514183 1.506698 2.208649 7 H 3.119568 3.386867 4.042185 2.124730 2.619821 8 H 2.665760 2.487829 3.747405 2.145626 3.093272 9 C 3.723990 4.089711 4.598250 2.564526 2.805349 10 H 4.607059 4.834752 5.548665 3.476393 3.767658 11 H 4.058397 4.657916 4.763998 2.765476 2.562889 12 C 4.137740 4.405993 4.927241 3.261045 3.532020 13 H 5.176111 5.490365 5.908291 4.237175 4.337132 14 C 3.826459 3.910819 4.550798 3.367368 3.837111 15 H 4.706435 4.746007 5.318273 4.370467 4.770948 16 H 2.993183 2.919291 3.742778 2.848336 3.536465 6 7 8 9 10 6 C 0.000000 7 H 1.099847 0.000000 8 H 1.096574 1.756312 0.000000 9 C 1.539116 2.138152 2.177444 0.000000 10 H 2.157892 2.363520 2.549527 1.099801 0.000000 11 H 2.164296 2.499336 3.077284 1.100975 1.741489 12 C 2.603803 3.492559 2.842412 1.507611 2.121929 13 H 3.559791 4.320440 3.856662 2.193626 2.492011 14 C 3.043002 4.099084 2.942236 2.548362 3.232476 15 H 4.128924 5.180689 3.975367 3.523706 4.115319 16 H 2.748647 3.833663 2.448241 2.846070 3.604402 11 12 13 14 15 11 H 0.000000 12 C 2.131118 0.000000 13 H 2.495578 1.091066 0.000000 14 C 3.255783 1.333038 2.085232 0.000000 15 H 4.142426 2.108584 2.409894 1.086003 0.000000 16 H 3.621029 2.122513 3.071903 1.084594 1.846500 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 -2.293671 0.731114 -0.019302 2 1 0 -2.330957 1.086789 1.008089 3 1 0 -2.991760 1.185153 -0.716037 4 6 0 -1.436329 -0.215197 -0.401526 5 1 0 -1.438213 -0.538362 -1.443995 6 6 0 -0.462624 -0.931117 0.498194 7 1 0 -0.850580 -1.942573 0.688219 8 1 0 -0.417060 -0.432836 1.473957 9 6 0 0.952571 -1.092538 -0.084942 10 1 0 1.504383 -1.817871 0.530653 11 1 0 0.879956 -1.567336 -1.075618 12 6 0 1.798558 0.149179 -0.208778 13 1 0 2.790517 -0.025411 -0.628254 14 6 0 1.471686 1.391588 0.146980 15 1 0 2.173846 2.210950 0.024425 16 1 0 0.498720 1.643310 0.554802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6301893 2.3634004 1.8369321 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18961 -10.18743 -10.18673 -10.18438 -10.17409 Alpha occ. eigenvalues -- -10.16984 -0.80901 -0.76227 -0.70964 -0.63790 Alpha occ. eigenvalues -- -0.55661 -0.53189 -0.47361 -0.45193 -0.44354 Alpha occ. eigenvalues -- -0.40299 -0.39378 -0.38443 -0.34126 -0.33861 Alpha occ. eigenvalues -- -0.33189 -0.25399 -0.24395 Alpha virt. eigenvalues -- 0.02128 0.03080 0.10083 0.11674 0.12992 Alpha virt. eigenvalues -- 0.14644 0.16642 0.17099 0.17883 0.18779 Alpha virt. eigenvalues -- 0.19998 0.20958 0.22942 0.29714 0.30710 Alpha virt. eigenvalues -- 0.36974 0.37624 0.49020 0.50392 0.51388 Alpha virt. eigenvalues -- 0.54619 0.56687 0.58299 0.60518 0.62787 Alpha virt. eigenvalues -- 0.65400 0.65822 0.67333 0.69026 0.69331 Alpha virt. eigenvalues -- 0.75010 0.77102 0.81307 0.83145 0.84747 Alpha virt. eigenvalues -- 0.84908 0.86080 0.87478 0.89671 0.92187 Alpha virt. eigenvalues -- 0.92722 0.93613 0.95521 1.00792 1.08114 Alpha virt. eigenvalues -- 1.12636 1.14200 1.21056 1.25031 1.29066 Alpha virt. eigenvalues -- 1.36211 1.39801 1.40937 1.46885 1.48985 Alpha virt. eigenvalues -- 1.52536 1.64405 1.67841 1.76411 1.78997 Alpha virt. eigenvalues -- 1.82790 1.84563 1.88544 1.90112 1.91430 Alpha virt. eigenvalues -- 1.94566 1.99316 2.01091 2.02595 2.06305 Alpha virt. eigenvalues -- 2.12791 2.13128 2.15909 2.17453 2.19137 Alpha virt. eigenvalues -- 2.20871 2.23935 2.29135 2.34272 2.37133 Alpha virt. eigenvalues -- 2.41829 2.44431 2.45045 2.47416 2.49424 Alpha virt. eigenvalues -- 2.53876 2.54363 2.58530 2.62254 2.64422 Alpha virt. eigenvalues -- 2.65493 2.71359 2.73090 2.74636 2.77532 Alpha virt. eigenvalues -- 2.82806 2.86102 2.89107 2.89940 3.01993 Alpha virt. eigenvalues -- 3.04541 3.23237 3.27750 3.30799 3.31305 Alpha virt. eigenvalues -- 3.41879 3.43906 3.46563 3.53056 3.66575 Alpha virt. eigenvalues -- 3.68536 4.17668 4.22978 4.39201 4.43905 Alpha virt. eigenvalues -- 4.58350 4.69656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909493 0.381337 0.372940 0.674323 -0.044309 -0.040830 2 H 0.381337 0.610374 -0.046015 -0.036299 0.006313 -0.012905 3 H 0.372940 -0.046015 0.603836 -0.021615 -0.009323 0.005037 4 C 0.674323 -0.036299 -0.021615 4.735959 0.378361 0.392419 5 H -0.044309 0.006313 -0.009323 0.378361 0.640325 -0.057829 6 C -0.040830 -0.012905 0.005037 0.392419 -0.057829 4.938909 7 H -0.001308 0.000255 -0.000223 -0.036511 -0.000602 0.373035 8 H -0.007397 0.006292 0.000055 -0.040758 0.005515 0.378577 9 C 0.001712 0.000234 -0.000152 -0.040137 -0.003547 0.355264 10 H -0.000149 -0.000004 0.000003 0.004443 -0.000012 -0.030414 11 H 0.000164 0.000013 0.000002 -0.007893 0.004963 -0.038192 12 C 0.000524 -0.000016 -0.000020 0.000016 -0.000315 -0.042605 13 H -0.000005 0.000000 0.000000 -0.000063 -0.000011 0.004524 14 C -0.002707 -0.000159 0.000053 -0.001624 -0.000056 -0.006114 15 H 0.000035 0.000000 0.000000 0.000094 -0.000001 -0.000111 16 H 0.004125 0.000653 -0.000098 0.004119 0.000019 0.003544 7 8 9 10 11 12 1 C -0.001308 -0.007397 0.001712 -0.000149 0.000164 0.000524 2 H 0.000255 0.006292 0.000234 -0.000004 0.000013 -0.000016 3 H -0.000223 0.000055 -0.000152 0.000003 0.000002 -0.000020 4 C -0.036511 -0.040758 -0.040137 0.004443 -0.007893 0.000016 5 H -0.000602 0.005515 -0.003547 -0.000012 0.004963 -0.000315 6 C 0.373035 0.378577 0.355264 -0.030414 -0.038192 -0.042605 7 H 0.630137 -0.034788 -0.035482 -0.005473 -0.002433 0.005093 8 H -0.034788 0.625708 -0.036121 -0.003054 0.005907 -0.005858 9 C -0.035482 -0.036121 4.956520 0.369988 0.371470 0.383231 10 H -0.005473 -0.003054 0.369988 0.637648 -0.039861 -0.037564 11 H -0.002433 0.005907 0.371470 -0.039861 0.639438 -0.036702 12 C 0.005093 -0.005858 0.383231 -0.037564 -0.036702 4.751745 13 H -0.000163 0.000046 -0.051627 -0.001656 -0.001897 0.376874 14 C 0.000110 0.003433 -0.048122 0.000475 0.001188 0.689808 15 H -0.000001 -0.000056 0.005903 -0.000160 -0.000166 -0.024814 16 H 0.000089 0.000463 -0.015379 0.000186 0.000152 -0.030717 13 14 15 16 1 C -0.000005 -0.002707 0.000035 0.004125 2 H 0.000000 -0.000159 0.000000 0.000653 3 H 0.000000 0.000053 0.000000 -0.000098 4 C -0.000063 -0.001624 0.000094 0.004119 5 H -0.000011 -0.000056 -0.000001 0.000019 6 C 0.004524 -0.006114 -0.000111 0.003544 7 H -0.000163 0.000110 -0.000001 0.000089 8 H 0.000046 0.003433 -0.000056 0.000463 9 C -0.051627 -0.048122 0.005903 -0.015379 10 H -0.001656 0.000475 -0.000160 0.000186 11 H -0.001897 0.001188 -0.000166 0.000152 12 C 0.376874 0.689808 -0.024814 -0.030717 13 H 0.646584 -0.047009 -0.010665 0.006106 14 C -0.047009 4.894950 0.373759 0.379401 15 H -0.010665 0.373759 0.610571 -0.045132 16 H 0.006106 0.379401 -0.045132 0.592968 Mulliken charges: 1 1 C -0.247950 2 H 0.089925 3 H 0.095519 4 C -0.004834 5 H 0.080509 6 C -0.222309 7 H 0.108266 8 H 0.102037 9 C -0.213755 10 H 0.105605 11 H 0.103845 12 C -0.028679 13 H 0.078963 14 C -0.237386 15 H 0.090744 16 H 0.099498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062506 4 C 0.075675 6 C -0.012006 9 C -0.004305 12 C 0.050284 14 C -0.047143 Electronic spatial extent (au): = 710.3333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1202 Y= -0.6123 Z= -0.0303 Tot= 0.6247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2448 YY= -37.0505 ZZ= -38.0846 XY= -1.2339 XZ= -0.4544 YZ= 0.7726 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4515 YY= 0.7428 ZZ= -0.2913 XY= -1.2339 XZ= -0.4544 YZ= 0.7726 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4745 YYY= -0.6715 ZZZ= -0.4618 XYY= 1.3828 XXY= 3.7825 XXZ= -4.1752 XZZ= -3.5105 YZZ= -1.5501 YYZ= 1.1737 XYZ= -0.5463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.3331 YYYY= -266.8859 ZZZZ= -90.8417 XXXY= -11.8439 XXXZ= -1.9384 YYYX= 5.3269 YYYZ= -0.0556 ZZZX= 0.2736 ZZZY= 2.2826 XXYY= -139.9525 XXZZ= -117.0065 YYZZ= -61.1344 XXYZ= -2.3391 YYXZ= -0.0151 ZZXY= -4.1431 N-N= 2.193738918980D+02 E-N=-9.808255249350D+02 KE= 2.322437975747D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d,p)\C6H10\SCAN-USER-1\19-Oct-20 15\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine \\Title Card Required\\0,1\C,-5.1604693973,3.6101889111,-0.8478008985\ H,-4.8736580177,3.0596590961,-1.7411564147\H,-6.2227672532,3.782361146 7,-0.7035857005\C,-4.2534111267,4.0522937798,0.0230742938\H,-4.5918257 154,4.600220524,0.9042287974\C,-2.7606404596,3.8992559953,-0.112401928 7\H,-2.3413065986,4.8717692029,-0.4091198675\H,-2.5270392415,3.2040516 774,-0.9276291317\C,-2.0384516194,3.4707910909,1.1774587676\H,-0.95727 22314,3.6167342484,1.0384863802\H,-2.3105298445,4.16457457,1.987880190 9\C,-2.2576656034,2.0594683594,1.6601634767\H,-1.7217789258,1.81229684 93,2.5778546879\C,-3.0013281457,1.1130644371,1.0872101823\H,-3.0726604 577,0.11978036,1.5204544936\H,-3.5746729622,1.2906840416,0.1838431214\ \Version=ES64L-G09RevD.01\State=1-A\HF=-234.6241652\RMSD=3.461e-09\RMS F=4.251e-06\Dipole=0.1622599,0.1762103,0.0550946\Quadrupole=0.1167597, -0.3332972,0.2165375,0.6203114,0.6643223,0.778463\PG=C01 [X(C6H10)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 20 minutes 0.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:15:31 2015.