Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003416/Gau-22365.inp" -scrdir="/home/scan-user-1/run/10003416/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22366. 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.618614.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 -1.1844 6.03545 -0.8223 H -0.5541 5.3063 -1.28702 H -0.94123 7.07513 -0.89192 C -2.29069 5.64216 -0.14553 H -2.92099 6.3713 0.31919 C -2.64067 4.1458 -0.04533 H -2.28446 3.63707 -0.91665 H -3.70223 4.03175 0.02528 C -1.97548 3.5458 1.20732 H -0.91393 3.65985 1.13671 H -2.33169 4.05453 2.07864 C -2.32547 2.04944 1.30752 H -1.63897 1.36901 1.76645 C -3.50293 1.59446 0.81443 H -3.7461 0.55479 0.88405 H -4.18943 2.2749 0.3555 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) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 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) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 -1.184403 6.035452 -0.822295 2 1 0 -0.554103 5.306305 -1.287017 3 1 0 -0.941232 7.075125 -0.891916 4 6 0 -2.290690 5.642157 -0.145528 5 1 0 -2.920991 6.371304 0.319193 6 6 0 -2.640674 4.145804 -0.045327 7 1 0 -2.284464 3.637072 -0.916651 8 1 0 -3.702233 4.031751 0.025275 9 6 0 -1.975484 3.545797 1.207316 10 1 0 -0.913925 3.659850 1.136713 11 1 0 -2.331694 4.054529 2.078640 12 6 0 -2.325468 2.049444 1.307517 13 1 0 -1.638970 1.369005 1.766454 14 6 0 -3.502933 1.594459 0.814432 15 1 0 -3.746103 0.554786 0.884052 16 1 0 -4.189431 2.274899 0.355496 --------------------------------------------------------------------- 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 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 3.091012 2.952077 3.972429 2.732978 3.471114 11 H 3.695370 4.006797 4.458878 2.732978 2.968226 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 5.355742 5.099309 6.333528 4.726546 5.362941 14 C 5.270377 5.185507 6.285828 4.333003 4.837578 15 H 6.285828 6.122038 7.316843 5.390696 5.901844 16 H 4.955718 5.010278 5.928660 3.898034 4.288449 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 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.483995 14 C 2.827019 2.941697 2.569607 2.509019 3.327561 15 H 3.870547 3.857384 3.581719 3.490808 4.210284 16 H 2.461624 2.665103 1.852819 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 -2.711758 0.188400 -0.427522 2 1 0 -2.413012 0.553558 -1.387891 3 1 0 -3.731182 0.277191 -0.114805 4 6 0 -1.798991 -0.386546 0.392758 5 1 0 -2.097737 -0.751705 1.353128 6 6 0 -0.331783 -0.514340 -0.057320 7 1 0 -0.292346 -0.608329 -1.122454 8 1 0 0.105453 -1.380592 0.393604 9 6 0 0.449372 0.739895 0.376605 10 1 0 0.012136 1.606147 -0.074319 11 1 0 0.409935 0.833884 1.441739 12 6 0 1.916580 0.612101 -0.073473 13 1 0 2.482249 1.489261 -0.309079 14 6 0 2.491279 -0.611316 -0.171137 15 1 0 3.510702 -0.700108 -0.483854 16 1 0 1.925609 -1.488475 0.064468 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9145011 1.6292318 1.5368506 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 216.4475177108 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= 3.13D-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) = -234.611820142 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** 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 -- -10.18645 -10.18620 -10.18147 -10.17994 -10.17259 Alpha occ. eigenvalues -- -10.17113 -0.80877 -0.76023 -0.70043 -0.63754 Alpha occ. eigenvalues -- -0.55818 -0.54060 -0.48600 -0.45076 -0.43808 Alpha occ. eigenvalues -- -0.41381 -0.39449 -0.36421 -0.35857 -0.34201 Alpha occ. eigenvalues -- -0.32547 -0.25152 -0.24313 Alpha virt. eigenvalues -- 0.01561 0.02103 0.10817 0.12180 0.13513 Alpha virt. eigenvalues -- 0.14464 0.15675 0.17987 0.19096 0.19764 Alpha virt. eigenvalues -- 0.20533 0.22837 0.25284 0.29349 0.30701 Alpha virt. eigenvalues -- 0.34464 0.36813 0.49104 0.50739 0.53133 Alpha virt. eigenvalues -- 0.54663 0.55844 0.56927 0.59703 0.62283 Alpha virt. eigenvalues -- 0.65316 0.66438 0.67083 0.67418 0.69317 Alpha virt. eigenvalues -- 0.70267 0.74109 0.82271 0.84526 0.85065 Alpha virt. eigenvalues -- 0.86143 0.87579 0.88329 0.89434 0.93693 Alpha virt. eigenvalues -- 0.94172 0.95202 0.99297 1.01329 1.09691 Alpha virt. eigenvalues -- 1.10711 1.15835 1.21602 1.24888 1.31969 Alpha virt. eigenvalues -- 1.37127 1.39508 1.42159 1.45071 1.48065 Alpha virt. eigenvalues -- 1.52707 1.63961 1.71009 1.71789 1.77229 Alpha virt. eigenvalues -- 1.82127 1.84071 1.89403 1.90955 1.92971 Alpha virt. eigenvalues -- 1.97533 2.00354 2.01204 2.02790 2.04059 Alpha virt. eigenvalues -- 2.09020 2.11941 2.16581 2.19041 2.23450 Alpha virt. eigenvalues -- 2.26398 2.29514 2.31443 2.33147 2.39212 Alpha virt. eigenvalues -- 2.39918 2.43682 2.48428 2.48982 2.50915 Alpha virt. eigenvalues -- 2.55245 2.57039 2.62055 2.62896 2.66200 Alpha virt. eigenvalues -- 2.68274 2.69373 2.72676 2.77067 2.83340 Alpha virt. eigenvalues -- 2.83751 2.86387 2.91448 2.93127 3.02642 Alpha virt. eigenvalues -- 3.04305 3.28166 3.31466 3.33574 3.41235 Alpha virt. eigenvalues -- 3.45508 3.48661 3.49552 3.56886 3.66961 Alpha virt. eigenvalues -- 3.70209 4.19222 4.22783 4.35110 4.46792 Alpha virt. eigenvalues -- 4.57635 4.70735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.894571 0.385421 0.378945 0.665391 -0.045818 -0.039856 2 H 0.385421 0.604722 -0.043916 -0.038434 0.006249 -0.012680 3 H 0.378945 -0.043916 0.602532 -0.028193 -0.008428 0.004806 4 C 0.665391 -0.038434 -0.028193 4.818327 0.380225 0.366845 5 H -0.045818 0.006249 -0.008428 0.380225 0.626403 -0.046241 6 C -0.039856 -0.012680 0.004806 0.366845 -0.046241 4.921772 7 H -0.009412 0.005192 0.000103 -0.033525 0.004571 0.392399 8 H 0.003910 0.000245 -0.000236 -0.029693 -0.004345 0.381127 9 C -0.006902 0.000318 -0.000006 -0.049829 0.000348 0.372527 10 H 0.004340 0.000967 -0.000154 -0.002277 -0.000065 -0.038620 11 H -0.000049 0.000063 0.000001 -0.000219 0.001899 -0.037716 12 C 0.000171 -0.000095 0.000004 0.005742 -0.000108 -0.041190 13 H -0.000007 0.000002 0.000000 -0.000130 0.000003 0.003385 14 C -0.000005 -0.000002 0.000000 0.000760 -0.000006 -0.011152 15 H 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000178 16 H -0.000005 -0.000001 0.000000 -0.000208 0.000021 0.001660 7 8 9 10 11 12 1 C -0.009412 0.003910 -0.006902 0.004340 -0.000049 0.000171 2 H 0.005192 0.000245 0.000318 0.000967 0.000063 -0.000095 3 H 0.000103 -0.000236 -0.000006 -0.000154 0.000001 0.000004 4 C -0.033525 -0.029693 -0.049829 -0.002277 -0.000219 0.005742 5 H 0.004571 -0.004345 0.000348 -0.000065 0.001899 -0.000108 6 C 0.392399 0.381127 0.372527 -0.038620 -0.037716 -0.041190 7 H 0.604206 -0.040665 -0.039136 -0.006566 0.006237 -0.000362 8 H -0.040665 0.630669 -0.036043 0.006452 -0.006876 -0.008290 9 C -0.039136 -0.036043 4.939736 0.380597 0.381132 0.355019 10 H -0.006566 0.006452 0.380597 0.618244 -0.037115 -0.032859 11 H 0.006237 -0.006876 0.381132 -0.037115 0.608661 -0.030849 12 C -0.000362 -0.008290 0.355019 -0.032859 -0.030849 4.832822 13 H 0.000326 -0.000133 -0.044204 -0.004725 0.002483 0.377865 14 C 0.001186 -0.002246 -0.046982 0.004178 -0.005219 0.668419 15 H -0.000099 0.000146 0.005547 -0.000164 -0.000178 -0.029066 16 H 0.001003 0.001451 -0.016186 0.000192 0.000973 -0.039872 13 14 15 16 1 C -0.000007 -0.000005 0.000000 -0.000005 2 H 0.000002 -0.000002 0.000000 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000130 0.000760 -0.000011 -0.000208 5 H 0.000003 -0.000006 0.000000 0.000021 6 C 0.003385 -0.011152 0.000178 0.001660 7 H 0.000326 0.001186 -0.000099 0.001003 8 H -0.000133 -0.002246 0.000146 0.001451 9 C -0.044204 -0.046982 0.005547 -0.016186 10 H -0.004725 0.004178 -0.000164 0.000192 11 H 0.002483 -0.005219 -0.000178 0.000973 12 C 0.377865 0.668419 -0.029066 -0.039872 13 H 0.626890 -0.045061 -0.007960 0.006306 14 C -0.045061 4.899605 0.377817 0.386835 15 H -0.007960 0.377817 0.604702 -0.042520 16 H 0.006306 0.386835 -0.042520 0.607996 Mulliken charges: 1 1 C -0.230695 2 H 0.091948 3 H 0.094541 4 C -0.054771 5 H 0.085294 6 C -0.217244 7 H 0.114543 8 H 0.104528 9 C -0.195937 10 H 0.107575 11 H 0.116772 12 C -0.057352 13 H 0.084960 14 C -0.228127 15 H 0.091609 16 H 0.092357 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044206 4 C 0.030523 6 C 0.001827 9 C 0.028410 12 C 0.027607 14 C -0.044161 Electronic spatial extent (au): = 812.9860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0424 Y= 0.1375 Z= 0.1846 Tot= 0.2340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3856 YY= -37.7024 ZZ= -38.0629 XY= 0.0504 XZ= -0.9791 YZ= -1.2903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3353 YY= 0.3479 ZZ= -0.0126 XY= 0.0504 XZ= -0.9791 YZ= -1.2903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3203 YYY= 0.6244 ZZZ= 1.2255 XYY= 4.8655 XXY= 2.5628 XXZ= -1.3272 XZZ= -4.1076 YZZ= 0.2677 YYZ= 0.2486 XYZ= 1.8468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.4153 YYYY= -141.4941 ZZZZ= -85.7505 XXXY= -5.0998 XXXZ= -20.6602 YYYX= 1.9487 YYYZ= -2.8948 ZZZX= 0.8535 ZZZY= -1.5605 XXYY= -174.6339 XXZZ= -167.5803 YYZZ= -38.9716 XXYZ= -5.8875 YYXZ= -1.2512 ZZXY= 0.8876 N-N= 2.164475177108D+02 E-N=-9.750847254449D+02 KE= 2.323886543277D+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 -0.034018947 -0.003777586 0.021172881 2 1 0.008592703 -0.005045007 -0.007090364 3 1 0.006902303 0.009797649 -0.002426706 4 6 0.027537840 -0.020049537 -0.026754142 5 1 -0.008282294 0.006875404 0.007260448 6 6 0.016708103 0.039276439 0.019741643 7 1 0.003445319 -0.008190277 -0.013099733 8 1 -0.014748548 -0.000042571 -0.001745261 9 6 -0.015697587 -0.034325832 -0.017495042 10 1 0.016432368 0.004756139 0.001246468 11 1 -0.001824191 0.009707573 0.016330965 12 6 -0.033138477 0.015457091 -0.015317533 13 1 0.009108864 -0.006353113 0.006446694 14 6 0.034804906 0.003042800 0.016806044 15 1 -0.006212328 -0.010003552 -0.000687556 16 1 -0.009610033 -0.001125623 -0.004388806 ------------------------------------------------------------------- Cartesian Forces: Max 0.039276439 RMS 0.016154971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032656106 RMS 0.009608775 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=-2.29474166D-02 EMin= 2.36824014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16889257 RMS(Int)= 0.00813463 Iteration 2 RMS(Cart)= 0.01209041 RMS(Int)= 0.00056672 Iteration 3 RMS(Cart)= 0.00012300 RMS(Int)= 0.00056448 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00056448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01158 0.00000 0.02930 0.02930 2.05130 R2 2.02201 0.01125 0.00000 0.02845 0.02845 2.05046 R3 2.56096 -0.02066 0.00000 -0.03674 -0.03674 2.52421 R4 2.02201 0.01272 0.00000 0.03218 0.03218 2.05418 R5 2.91018 -0.01118 0.00000 -0.03627 -0.03627 2.87390 R6 2.02201 0.01571 0.00000 0.03974 0.03974 2.06175 R7 2.02201 0.01452 0.00000 0.03674 0.03674 2.05875 R8 2.91018 0.00709 0.00000 0.02299 0.02299 2.93317 R9 2.02201 0.01673 0.00000 0.04232 0.04232 2.06433 R10 2.02201 0.01852 0.00000 0.04686 0.04686 2.06887 R11 2.91018 0.00034 0.00000 0.00112 0.00112 2.91129 R12 2.02201 0.01265 0.00000 0.03200 0.03200 2.05401 R13 2.56096 -0.01805 0.00000 -0.03210 -0.03210 2.52886 R14 2.02201 0.01109 0.00000 0.02805 0.02805 2.05006 R15 2.02201 0.00733 0.00000 0.01855 0.01855 2.04056 A1 2.09440 -0.00573 0.00000 -0.03134 -0.03134 2.06305 A2 2.09440 0.00197 0.00000 0.01079 0.01079 2.10519 A3 2.09440 0.00376 0.00000 0.02055 0.02055 2.11495 A4 2.09440 -0.00404 0.00000 -0.01343 -0.01348 2.08092 A5 2.09440 0.01283 0.00000 0.05280 0.05276 2.14715 A6 2.09440 -0.00879 0.00000 -0.03937 -0.03942 2.05498 A7 1.91063 -0.00205 0.00000 -0.00763 -0.00786 1.90277 A8 1.91063 -0.00319 0.00000 -0.01620 -0.01649 1.89415 A9 1.91063 0.00693 0.00000 0.03294 0.03283 1.94346 A10 1.91063 -0.00025 0.00000 -0.01581 -0.01595 1.89468 A11 1.91063 -0.00127 0.00000 -0.00003 -0.00004 1.91060 A12 1.91063 -0.00017 0.00000 0.00673 0.00681 1.91744 A13 1.91063 -0.00902 0.00000 -0.03986 -0.03997 1.87067 A14 1.91063 -0.00642 0.00000 -0.01078 -0.01335 1.89728 A15 1.91063 0.03082 0.00000 0.14216 0.14090 2.05153 A16 1.91063 0.00163 0.00000 -0.04333 -0.04505 1.86558 A17 1.91063 -0.00879 0.00000 -0.03266 -0.03235 1.87828 A18 1.91063 -0.00822 0.00000 -0.01553 -0.01831 1.89232 A19 2.09440 -0.01843 0.00000 -0.07871 -0.07878 2.01562 A20 2.09440 0.03266 0.00000 0.13442 0.13435 2.22874 A21 2.09440 -0.01422 0.00000 -0.05571 -0.05578 2.03862 A22 2.09440 0.00021 0.00000 0.00113 0.00112 2.09551 A23 2.09440 0.00767 0.00000 0.04192 0.04191 2.13630 A24 2.09440 -0.00788 0.00000 -0.04305 -0.04307 2.05133 D1 -3.14159 0.00053 0.00000 0.00804 0.00797 -3.13362 D2 0.00000 0.00117 0.00000 0.02629 0.02636 0.02637 D3 0.00000 0.00055 0.00000 0.00839 0.00832 0.00832 D4 3.14159 0.00119 0.00000 0.02664 0.02671 -3.11488 D5 -0.52360 -0.00125 0.00000 0.00274 0.00290 -0.52070 D6 -2.61799 0.00226 0.00000 0.03669 0.03658 -2.58142 D7 1.57080 0.00018 0.00000 0.01821 0.01832 1.58912 D8 2.61799 -0.00061 0.00000 0.02098 0.02103 2.63903 D9 0.52360 0.00290 0.00000 0.05494 0.05472 0.57832 D10 -1.57080 0.00082 0.00000 0.03645 0.03646 -1.53434 D11 -1.04720 0.00372 0.00000 0.05741 0.05699 -0.99020 D12 1.04720 -0.00374 0.00000 -0.02667 -0.02680 1.02039 D13 -3.14159 0.00113 0.00000 0.03477 0.03543 -3.10617 D14 1.04720 0.00466 0.00000 0.06823 0.06783 1.11503 D15 3.14159 -0.00279 0.00000 -0.01586 -0.01597 3.12563 D16 -1.04720 0.00208 0.00000 0.04558 0.04626 -1.00093 D17 3.14159 0.00348 0.00000 0.05297 0.05242 -3.08917 D18 -1.04720 -0.00397 0.00000 -0.03111 -0.03138 -1.07857 D19 1.04720 0.00090 0.00000 0.03032 0.03085 1.07805 D20 2.61799 -0.00090 0.00000 -0.00897 -0.00936 2.60863 D21 -0.52360 -0.00172 0.00000 -0.03221 -0.03250 -0.55609 D22 0.52360 -0.00335 0.00000 -0.02720 -0.02697 0.49662 D23 -2.61799 -0.00416 0.00000 -0.05045 -0.05011 -2.66810 D24 -1.57080 0.00507 0.00000 0.05537 0.05537 -1.51542 D25 1.57080 0.00426 0.00000 0.03213 0.03224 1.60303 D26 3.14159 0.00082 0.00000 0.01998 0.02006 -3.12153 D27 0.00000 0.00033 0.00000 0.00998 0.01006 0.01006 D28 0.00000 0.00001 0.00000 -0.00326 -0.00334 -0.00334 D29 3.14159 -0.00049 0.00000 -0.01326 -0.01334 3.12825 Item Value Threshold Converged? Maximum Force 0.032656 0.000450 NO RMS Force 0.009609 0.000300 NO Maximum Displacement 0.708431 0.001800 NO RMS Displacement 0.173241 0.001200 NO Predicted change in Energy=-1.279594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107748 6.106666 -0.809106 2 1 0 -0.498904 5.391853 -1.353777 3 1 0 -0.798084 7.146592 -0.805719 4 6 0 -2.207155 5.710412 -0.162165 5 1 0 -2.804307 6.446604 0.369867 6 6 0 -2.661161 4.259861 -0.110933 7 1 0 -2.339199 3.754094 -1.022464 8 1 0 -3.749593 4.239084 -0.068860 9 6 0 -2.071618 3.526420 1.123462 10 1 0 -0.984770 3.620018 1.065760 11 1 0 -2.388588 4.053188 2.029346 12 6 0 -2.402712 2.030945 1.288843 13 1 0 -1.640972 1.435392 1.785328 14 6 0 -3.519302 1.394024 0.916854 15 1 0 -3.630069 0.332574 1.111637 16 1 0 -4.338615 1.900013 0.428280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085503 0.000000 3 H 1.085057 1.862521 0.000000 4 C 1.335756 2.107022 2.112404 0.000000 5 H 2.093763 3.065670 2.428356 1.087027 0.000000 6 C 2.512215 2.738873 3.505281 1.520804 2.243547 7 H 2.663942 2.485701 3.732433 2.141199 3.066679 8 H 3.318910 3.680606 4.208083 2.133688 2.441145 9 C 3.364748 3.477065 4.295261 2.537918 3.103580 10 H 3.116675 3.038030 3.996749 2.715101 3.432866 11 H 3.730165 4.099812 4.487365 2.753550 2.941961 12 C 4.763383 4.680131 5.756028 3.960069 4.528117 13 H 5.369936 5.178020 6.327858 4.731712 5.335647 14 C 5.568080 5.501019 6.592747 4.638666 5.132151 15 H 6.587222 6.440401 7.624122 5.706873 6.213974 16 H 5.446609 5.487445 6.448620 4.405780 4.798855 6 7 8 9 10 6 C 0.000000 7 H 1.091031 0.000000 8 H 1.089442 1.770250 0.000000 9 C 1.552168 2.174495 2.178329 0.000000 10 H 2.145761 2.492616 3.052023 1.092396 0.000000 11 H 2.167442 3.066829 2.507859 1.094797 1.756940 12 C 2.644661 2.883646 2.921185 1.540591 2.141373 13 H 3.551650 3.707775 3.967995 2.235157 2.391855 14 C 3.163190 3.274679 3.019774 2.585651 3.376548 15 H 4.225759 4.234091 4.082730 3.553810 4.219834 16 H 2.945078 3.088679 2.462793 2.875370 3.822705 11 12 13 14 15 11 H 0.000000 12 C 2.153604 0.000000 13 H 2.733374 1.086936 0.000000 14 C 3.096337 1.338215 2.069803 0.000000 15 H 4.028205 2.102920 2.372040 1.084844 0.000000 16 H 3.316953 2.122601 3.055280 1.079816 1.850913 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 -2.793686 0.236945 -0.407477 2 1 0 -2.533539 0.588061 -1.401135 3 1 0 -3.810075 0.389339 -0.059513 4 6 0 -1.882522 -0.365372 0.361443 5 1 0 -2.169577 -0.714799 1.349940 6 6 0 -0.438751 -0.570377 -0.070231 7 1 0 -0.402835 -0.668458 -1.156251 8 1 0 -0.072733 -1.495477 0.373735 9 6 0 0.457382 0.617363 0.371860 10 1 0 0.021840 1.525285 -0.051589 11 1 0 0.399356 0.714687 1.460778 12 6 0 1.942772 0.579122 -0.035050 13 1 0 2.409370 1.547927 -0.193578 14 6 0 2.721354 -0.498224 -0.189821 15 1 0 3.764322 -0.380170 -0.463990 16 1 0 2.354579 -1.503135 -0.042735 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8625669 1.4843036 1.4185620 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 212.7437767000 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= 3.40D-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= 0.999702 -0.024054 0.000856 -0.004016 Ang= -2.80 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) = -234.621290242 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0104 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 -0.005985150 0.000889938 0.003511707 2 1 0.002080512 0.000903793 -0.001510573 3 1 0.001853900 -0.000087359 -0.001330672 4 6 0.003866304 -0.007137075 -0.004145380 5 1 -0.000976437 0.000032353 0.002324792 6 6 0.003541251 0.005765741 0.007578581 7 1 -0.000693925 -0.002830149 -0.001614029 8 1 -0.004487515 -0.002867126 -0.001673518 9 6 -0.003656231 -0.013584928 -0.004265298 10 1 0.002191445 0.001454306 0.002189064 11 1 0.001439190 0.001405706 0.002951579 12 6 -0.005862080 0.009623583 -0.004953306 13 1 0.003065535 0.001371647 0.001570076 14 6 0.009273450 0.004387874 0.002977534 15 1 -0.001827367 -0.000503752 -0.000727955 16 1 -0.003822881 0.001175447 -0.002882601 ------------------------------------------------------------------- Cartesian Forces: Max 0.013584928 RMS 0.004195417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016193532 RMS 0.003202404 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= -9.47D-03 DEPred=-1.28D-02 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0122D+00 Trust test= 7.40D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00241 0.01230 0.01236 Eigenvalues --- 0.02679 0.02681 0.02682 0.02688 0.03502 Eigenvalues --- 0.04121 0.05240 0.05366 0.09054 0.09971 Eigenvalues --- 0.12611 0.13278 0.15202 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16067 0.20712 0.21987 Eigenvalues --- 0.22018 0.24809 0.28174 0.28519 0.32597 Eigenvalues --- 0.35968 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38430 Eigenvalues --- 0.52966 0.54090 RFO step: Lambda=-3.53808760D-03 EMin= 2.35315140D-03 Quartic linear search produced a step of -0.05499. Iteration 1 RMS(Cart)= 0.10527383 RMS(Int)= 0.00444858 Iteration 2 RMS(Cart)= 0.00624569 RMS(Int)= 0.00006236 Iteration 3 RMS(Cart)= 0.00001691 RMS(Int)= 0.00006089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05130 0.00133 -0.00161 0.00916 0.00755 2.05886 R2 2.05046 0.00044 -0.00156 0.00677 0.00521 2.05567 R3 2.52421 -0.00151 0.00202 -0.01003 -0.00801 2.51620 R4 2.05418 0.00170 -0.00177 0.01065 0.00888 2.06307 R5 2.87390 -0.00486 0.00199 -0.02296 -0.02097 2.85294 R6 2.06175 0.00246 -0.00219 0.01406 0.01188 2.07363 R7 2.05875 0.00447 -0.00202 0.01852 0.01650 2.07524 R8 2.93317 -0.00471 -0.00126 -0.01085 -0.01211 2.92106 R9 2.06433 0.00219 -0.00233 0.01391 0.01158 2.07591 R10 2.06887 0.00270 -0.00258 0.01610 0.01352 2.08239 R11 2.91129 -0.01619 -0.00006 -0.05256 -0.05262 2.85867 R12 2.05401 0.00211 -0.00176 0.01167 0.00991 2.06392 R13 2.52886 -0.00525 0.00177 -0.01559 -0.01383 2.51503 R14 2.05006 0.00055 -0.00154 0.00696 0.00542 2.05548 R15 2.04056 0.00476 -0.00102 0.01560 0.01458 2.05514 A1 2.06305 -0.00315 0.00172 -0.02398 -0.02227 2.04078 A2 2.10519 0.00170 -0.00059 0.01182 0.01122 2.11640 A3 2.11495 0.00144 -0.00113 0.01216 0.01102 2.12597 A4 2.08092 -0.00104 0.00074 -0.00505 -0.00431 2.07661 A5 2.14715 0.00469 -0.00290 0.02990 0.02700 2.17415 A6 2.05498 -0.00366 0.00217 -0.02497 -0.02281 2.03217 A7 1.90277 0.00103 0.00043 0.01232 0.01275 1.91552 A8 1.89415 0.00131 0.00091 0.01102 0.01198 1.90613 A9 1.94346 0.00005 -0.00181 0.01127 0.00943 1.95289 A10 1.89468 -0.00122 0.00088 -0.02350 -0.02274 1.87193 A11 1.91060 -0.00030 0.00000 -0.00364 -0.00379 1.90680 A12 1.91744 -0.00089 -0.00037 -0.00816 -0.00866 1.90878 A13 1.87067 0.00406 0.00220 0.02129 0.02359 1.89426 A14 1.89728 0.00299 0.00073 0.00115 0.00186 1.89914 A15 2.05153 -0.01009 -0.00775 -0.01526 -0.02297 2.02856 A16 1.86558 -0.00273 0.00248 -0.02160 -0.01900 1.84658 A17 1.87828 0.00334 0.00178 0.01692 0.01882 1.89710 A18 1.89232 0.00284 0.00101 -0.00353 -0.00250 1.88982 A19 2.01562 -0.00082 0.00433 -0.02329 -0.01900 1.99661 A20 2.22874 -0.00459 -0.00739 0.00666 -0.00077 2.22797 A21 2.03862 0.00542 0.00307 0.01696 0.01998 2.05860 A22 2.09551 0.00196 -0.00006 0.01155 0.01143 2.10695 A23 2.13630 0.00009 -0.00230 0.00841 0.00604 2.14235 A24 2.05133 -0.00205 0.00237 -0.01979 -0.01748 2.03385 D1 -3.13362 0.00016 -0.00044 0.00484 0.00439 -3.12923 D2 0.02637 0.00030 -0.00145 0.01270 0.01126 0.03763 D3 0.00832 -0.00014 -0.00046 -0.00426 -0.00473 0.00358 D4 -3.11488 0.00001 -0.00147 0.00360 0.00214 -3.11274 D5 -0.52070 0.00055 -0.00016 0.09939 0.09918 -0.42152 D6 -2.58142 0.00068 -0.00201 0.11434 0.11238 -2.46903 D7 1.58912 0.00089 -0.00101 0.11017 0.10917 1.69829 D8 2.63903 0.00067 -0.00116 0.10695 0.10573 2.74476 D9 0.57832 0.00080 -0.00301 0.12190 0.11893 0.69725 D10 -1.53434 0.00101 -0.00200 0.11773 0.11572 -1.41862 D11 -0.99020 0.00000 -0.00313 -0.01390 -0.01705 -1.00725 D12 1.02039 0.00041 0.00147 -0.02750 -0.02604 0.99435 D13 -3.10617 -0.00079 -0.00195 -0.04279 -0.04474 3.13228 D14 1.11503 0.00113 -0.00373 0.00633 0.00254 1.11757 D15 3.12563 0.00154 0.00088 -0.00727 -0.00645 3.11918 D16 -1.00093 0.00034 -0.00254 -0.02256 -0.02515 -1.02608 D17 -3.08917 -0.00108 -0.00288 -0.02959 -0.03241 -3.12158 D18 -1.07857 -0.00067 0.00173 -0.04319 -0.04140 -1.11997 D19 1.07805 -0.00188 -0.00170 -0.05848 -0.06010 1.01795 D20 2.60863 0.00130 0.00051 0.12248 0.12303 2.73167 D21 -0.55609 0.00162 0.00179 0.14089 0.14256 -0.41354 D22 0.49662 0.00018 0.00148 0.09132 0.09287 0.58949 D23 -2.66810 0.00050 0.00276 0.10973 0.11239 -2.55571 D24 -1.51542 0.00020 -0.00305 0.10962 0.10671 -1.40872 D25 1.60303 0.00053 -0.00177 0.12803 0.12623 1.72927 D26 -3.12153 -0.00013 -0.00110 -0.00840 -0.00962 -3.13115 D27 0.01006 0.00054 -0.00055 0.01162 0.01096 0.02102 D28 -0.00334 0.00012 0.00018 0.00976 0.01005 0.00672 D29 3.12825 0.00080 0.00073 0.02978 0.03063 -3.12430 Item Value Threshold Converged? Maximum Force 0.016194 0.000450 NO RMS Force 0.003202 0.000300 NO Maximum Displacement 0.373427 0.001800 NO RMS Displacement 0.104606 0.001200 NO Predicted change in Energy=-2.190603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165390 6.118675 -0.870553 2 1 0 -0.594892 5.447834 -1.512045 3 1 0 -0.869312 7.165406 -0.865168 4 6 0 -2.183401 5.673479 -0.136803 5 1 0 -2.736965 6.380548 0.484075 6 6 0 -2.624605 4.231248 -0.069510 7 1 0 -2.310271 3.704463 -0.979343 8 1 0 -3.721364 4.190229 -0.031830 9 6 0 -2.041875 3.507289 1.165675 10 1 0 -0.946153 3.574321 1.124992 11 1 0 -2.342517 4.055123 2.073305 12 6 0 -2.432897 2.055932 1.336136 13 1 0 -1.734497 1.467958 1.935616 14 6 0 -3.508392 1.441148 0.849680 15 1 0 -3.684630 0.386946 1.051457 16 1 0 -4.245637 1.947140 0.230671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089500 0.000000 3 H 1.087812 1.855750 0.000000 4 C 1.331516 2.113189 2.117355 0.000000 5 H 2.091278 3.072936 2.434048 1.091728 0.000000 6 C 2.516617 2.771412 3.510471 1.509708 2.222290 7 H 2.674137 2.503126 3.750670 2.145459 3.079788 8 H 3.309889 3.680684 4.204798 2.139247 2.456155 9 C 3.425462 3.609662 4.345232 2.531572 3.033702 10 H 3.240988 3.253828 4.106401 2.743971 3.390088 11 H 3.782879 4.224757 4.525352 2.743897 2.844089 12 C 4.793947 4.795351 5.779036 3.913878 4.418231 13 H 5.461468 5.387437 6.407327 4.709866 5.219718 14 C 5.507098 5.488147 6.532425 4.543278 5.012628 15 H 6.549306 6.459923 7.585972 5.622551 6.094526 16 H 5.301163 5.349753 6.311159 4.274747 4.689927 6 7 8 9 10 6 C 0.000000 7 H 1.097317 0.000000 8 H 1.098172 1.767748 0.000000 9 C 1.545760 2.170718 2.172811 0.000000 10 H 2.162312 2.511171 3.069100 1.098525 0.000000 11 H 2.168467 3.072891 2.520132 1.101952 1.755079 12 C 2.597035 2.845019 2.843713 1.512743 2.135532 13 H 3.528256 3.718932 3.902466 2.201400 2.390682 14 C 3.067678 3.146969 2.894800 2.553324 3.345339 15 H 4.142327 4.125400 3.954722 3.528204 4.202858 16 H 2.816914 2.880618 2.318452 2.857422 3.786043 11 12 13 14 15 11 H 0.000000 12 C 2.132686 0.000000 13 H 2.661215 1.092178 0.000000 14 C 3.112778 1.330898 2.080067 0.000000 15 H 4.037444 2.105561 2.398612 1.087711 0.000000 16 H 3.385374 2.126008 3.072828 1.087533 1.850033 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 -2.810499 0.086941 -0.437121 2 1 0 -2.616516 0.150359 -1.507335 3 1 0 -3.824910 0.299636 -0.106867 4 6 0 -1.848267 -0.245737 0.420999 5 1 0 -2.086730 -0.309466 1.484458 6 6 0 -0.414103 -0.518481 0.036284 7 1 0 -0.364422 -0.825516 -1.016031 8 1 0 -0.031190 -1.353728 0.637717 9 6 0 0.485239 0.720651 0.248667 10 1 0 0.078561 1.552658 -0.342208 11 1 0 0.411992 1.036593 1.301812 12 6 0 1.948625 0.551476 -0.095246 13 1 0 2.468201 1.483688 -0.327351 14 6 0 2.647934 -0.580038 -0.139178 15 1 0 3.705619 -0.570053 -0.392785 16 1 0 2.205825 -1.553038 0.062164 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8174974 1.5077577 1.4406770 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 213.7924076239 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= 3.07D-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= 0.995359 0.096174 -0.002437 0.002338 Ang= 11.04 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) = -234.623802322 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.001174389 0.001286863 -0.001988924 2 1 -0.000123134 0.001183368 0.000504722 3 1 -0.000047356 -0.001373471 -0.000334692 4 6 -0.002196357 -0.001466225 0.001040936 5 1 0.001046127 -0.000900105 0.000656144 6 6 0.000221812 0.000494125 0.001009425 7 1 -0.000405512 -0.000303104 0.001144451 8 1 0.000766591 -0.000554525 -0.000696308 9 6 -0.001774340 -0.000615406 -0.000775950 10 1 -0.001218417 0.000731440 0.000311243 11 1 0.002006395 -0.000053493 -0.000201763 12 6 0.003888139 0.001478070 0.000921870 13 1 -0.001376450 0.000859799 0.000693787 14 6 -0.001884265 -0.001663695 -0.002287046 15 1 -0.000514579 0.001333910 -0.000504449 16 1 0.000436958 -0.000437551 0.000506554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003888139 RMS 0.001219472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003020374 RMS 0.000994474 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.51D-03 DEPred=-2.19D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 8.4853D-01 1.2710D+00 Trust test= 1.15D+00 RLast= 4.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00239 0.00243 0.01244 0.01265 Eigenvalues --- 0.02679 0.02682 0.02687 0.02706 0.03585 Eigenvalues --- 0.04004 0.05173 0.05358 0.09088 0.09845 Eigenvalues --- 0.12697 0.13173 0.15320 0.15997 0.16000 Eigenvalues --- 0.16000 0.16050 0.16190 0.21057 0.21976 Eigenvalues --- 0.22056 0.25199 0.27850 0.28676 0.30565 Eigenvalues --- 0.37078 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37494 0.38956 Eigenvalues --- 0.53993 0.56234 RFO step: Lambda=-1.71088746D-03 EMin= 1.78987098D-03 Quartic linear search produced a step of 0.49625. Iteration 1 RMS(Cart)= 0.16298241 RMS(Int)= 0.01790598 Iteration 2 RMS(Cart)= 0.02804012 RMS(Int)= 0.00044832 Iteration 3 RMS(Cart)= 0.00064224 RMS(Int)= 0.00004696 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00004696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 -0.00109 0.00375 -0.00323 0.00051 2.05937 R2 2.05567 -0.00134 0.00258 -0.00351 -0.00093 2.05474 R3 2.51620 0.00214 -0.00398 0.00403 0.00005 2.51625 R4 2.06307 -0.00074 0.00441 -0.00214 0.00227 2.06534 R5 2.85294 -0.00125 -0.01041 -0.00305 -0.01346 2.83948 R6 2.07363 -0.00092 0.00589 -0.00291 0.00299 2.07661 R7 2.07524 -0.00077 0.00819 -0.00391 0.00428 2.07952 R8 2.92106 -0.00200 -0.00601 -0.00361 -0.00962 2.91144 R9 2.07591 -0.00118 0.00575 -0.00350 0.00224 2.07816 R10 2.08239 -0.00074 0.00671 -0.00211 0.00460 2.08698 R11 2.85867 -0.00172 -0.02611 0.00677 -0.01935 2.83932 R12 2.06392 -0.00096 0.00492 -0.00320 0.00172 2.06564 R13 2.51503 0.00277 -0.00686 0.00753 0.00067 2.51570 R14 2.05548 -0.00130 0.00269 -0.00349 -0.00080 2.05467 R15 2.05514 -0.00079 0.00724 -0.00505 0.00218 2.05732 A1 2.04078 -0.00079 -0.01105 -0.00285 -0.01391 2.02687 A2 2.11640 0.00063 0.00557 0.00285 0.00841 2.12481 A3 2.12597 0.00016 0.00547 0.00004 0.00551 2.13148 A4 2.07661 -0.00018 -0.00214 -0.00049 -0.00264 2.07396 A5 2.17415 0.00093 0.01340 0.00258 0.01596 2.19011 A6 2.03217 -0.00076 -0.01132 -0.00223 -0.01356 2.01861 A7 1.91552 0.00033 0.00633 0.00468 0.01095 1.92647 A8 1.90613 0.00015 0.00594 -0.00332 0.00268 1.90881 A9 1.95289 0.00039 0.00468 0.00434 0.00895 1.96184 A10 1.87193 -0.00023 -0.01129 -0.00229 -0.01368 1.85825 A11 1.90680 -0.00016 -0.00188 0.00142 -0.00067 1.90613 A12 1.90878 -0.00052 -0.00430 -0.00515 -0.00952 1.89926 A13 1.89426 0.00104 0.01171 -0.00320 0.00856 1.90282 A14 1.89914 0.00080 0.00092 0.00180 0.00265 1.90179 A15 2.02856 -0.00302 -0.01140 0.00304 -0.00837 2.02019 A16 1.84658 -0.00113 -0.00943 -0.01277 -0.02218 1.82440 A17 1.89710 0.00118 0.00934 0.00150 0.01090 1.90800 A18 1.88982 0.00124 -0.00124 0.00799 0.00669 1.89651 A19 1.99661 0.00121 -0.00943 0.00536 -0.00413 1.99248 A20 2.22797 -0.00240 -0.00038 -0.00189 -0.00233 2.22564 A21 2.05860 0.00119 0.00992 -0.00355 0.00631 2.06491 A22 2.10695 0.00096 0.00567 0.00463 0.01026 2.11721 A23 2.14235 -0.00037 0.00300 -0.00089 0.00208 2.14442 A24 2.03385 -0.00059 -0.00867 -0.00359 -0.01230 2.02155 D1 -3.12923 -0.00012 0.00218 -0.00772 -0.00556 -3.13480 D2 0.03763 -0.00003 0.00559 -0.00078 0.00483 0.04245 D3 0.00358 -0.00007 -0.00235 -0.00274 -0.00511 -0.00153 D4 -3.11274 0.00002 0.00106 0.00419 0.00528 -3.10746 D5 -0.42152 0.00057 0.04922 0.14813 0.19729 -0.22423 D6 -2.46903 0.00056 0.05577 0.15013 0.20595 -2.26308 D7 1.69829 0.00085 0.05418 0.15604 0.21027 1.90856 D8 2.74476 0.00065 0.05247 0.15488 0.20726 2.95202 D9 0.69725 0.00064 0.05902 0.15688 0.21592 0.91316 D10 -1.41862 0.00093 0.05743 0.16280 0.22024 -1.19838 D11 -1.00725 0.00006 -0.00846 0.02861 0.02013 -0.98713 D12 0.99435 -0.00029 -0.01292 0.01280 -0.00015 0.99420 D13 3.13228 -0.00017 -0.02220 0.02702 0.00482 3.13709 D14 1.11757 0.00063 0.00126 0.03836 0.03957 1.15714 D15 3.11918 0.00028 -0.00320 0.02254 0.01929 3.13847 D16 -1.02608 0.00040 -0.01248 0.03677 0.02426 -1.00182 D17 -3.12158 -0.00003 -0.01608 0.03347 0.01744 -3.10414 D18 -1.11997 -0.00039 -0.02054 0.01766 -0.00284 -1.12281 D19 1.01795 -0.00027 -0.02983 0.03188 0.00213 1.02008 D20 2.73167 0.00098 0.06105 0.18827 0.24932 2.98098 D21 -0.41354 0.00080 0.07074 0.16298 0.23368 -0.17986 D22 0.58949 0.00082 0.04609 0.18913 0.23523 0.82473 D23 -2.55571 0.00064 0.05578 0.16384 0.21960 -2.33611 D24 -1.40872 0.00088 0.05295 0.19919 0.25219 -1.15653 D25 1.72927 0.00070 0.06264 0.17391 0.23655 1.96582 D26 -3.13115 0.00025 -0.00477 0.02069 0.01588 -3.11527 D27 0.02102 0.00002 0.00544 0.00301 0.00842 0.02943 D28 0.00672 0.00006 0.00499 -0.00536 -0.00034 0.00637 D29 -3.12430 -0.00016 0.01520 -0.02304 -0.00781 -3.13211 Item Value Threshold Converged? Maximum Force 0.003020 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.586822 0.001800 NO RMS Displacement 0.180688 0.001200 NO Predicted change in Energy=-1.637984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248713 6.120500 -0.982780 2 1 0 -0.841144 5.486334 -1.769751 3 1 0 -0.911282 7.154125 -0.977807 4 6 0 -2.116640 5.654679 -0.086834 5 1 0 -2.500068 6.334362 0.678350 6 6 0 -2.601171 4.235136 0.002011 7 1 0 -2.324474 3.678912 -0.904427 8 1 0 -3.700548 4.227095 0.049580 9 6 0 -2.044884 3.500967 1.237000 10 1 0 -0.946149 3.540477 1.212754 11 1 0 -2.322451 4.064948 2.145045 12 6 0 -2.487488 2.074735 1.402791 13 1 0 -1.959320 1.531057 2.190378 14 6 0 -3.438902 1.436980 0.724332 15 1 0 -3.694497 0.403581 0.945572 16 1 0 -4.005067 1.903854 -0.079862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089772 0.000000 3 H 1.087320 1.847599 0.000000 4 C 1.331543 2.118358 2.120156 0.000000 5 H 2.090689 3.076423 2.437029 1.092929 0.000000 6 C 2.520626 2.793265 3.512302 1.502586 2.207806 7 H 2.669223 2.493156 3.752280 2.148326 3.096357 8 H 3.265309 3.615499 4.171694 2.136672 2.505410 9 C 3.524665 3.798844 4.419953 2.529063 2.923595 10 H 3.401240 3.562685 4.225899 2.743871 3.241303 11 H 3.893777 4.420434 4.613742 2.747888 2.707948 12 C 4.857337 4.941100 5.826824 3.895190 4.320809 13 H 5.624668 5.707640 6.538706 4.713247 5.064620 14 C 5.444862 5.419046 6.478572 4.493924 4.986770 15 H 6.510267 6.430317 7.550862 5.579384 6.055760 16 H 5.117895 5.069545 6.159802 4.199391 4.740180 6 7 8 9 10 6 C 0.000000 7 H 1.098897 0.000000 8 H 1.100435 1.761877 0.000000 9 C 1.540668 2.166920 2.162973 0.000000 10 H 2.165075 2.530099 3.067757 1.099712 0.000000 11 H 2.167774 3.073809 2.513248 1.104384 1.743113 12 C 2.577293 2.814820 2.816975 1.502505 2.135472 13 H 3.537367 3.784764 3.857916 2.190159 2.453576 14 C 3.008857 2.986815 2.882446 2.542864 3.298041 15 H 4.094690 4.003405 3.927099 3.521357 4.179105 16 H 2.722591 2.579754 2.346686 2.850827 3.702211 11 12 13 14 15 11 H 0.000000 12 C 2.130522 0.000000 13 H 2.560180 1.093088 0.000000 14 C 3.189217 1.331250 2.085019 0.000000 15 H 4.089848 2.111558 2.414867 1.087285 0.000000 16 H 3.528701 2.128498 3.078643 1.088688 1.843580 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 -2.828085 -0.177149 -0.431718 2 1 0 -2.671786 -0.700335 -1.374824 3 1 0 -3.839895 0.171468 -0.239437 4 6 0 -1.836471 0.013740 0.436194 5 1 0 -2.048020 0.539239 1.370855 6 6 0 -0.406056 -0.397836 0.230570 7 1 0 -0.323432 -1.078791 -0.627945 8 1 0 -0.058292 -0.960741 1.109863 9 6 0 0.526615 0.808850 0.012190 10 1 0 0.159642 1.395474 -0.842544 11 1 0 0.437967 1.491854 0.875504 12 6 0 1.978457 0.482478 -0.195558 13 1 0 2.588998 1.335090 -0.503993 14 6 0 2.577012 -0.694640 -0.027177 15 1 0 3.646403 -0.812324 -0.184477 16 1 0 2.039580 -1.593584 0.269993 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5318049 1.5206440 1.4429206 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 214.1493990895 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= 2.85D-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= 0.984174 0.177114 -0.000698 0.005665 Ang= 20.41 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) = -234.625469442 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.001689730 0.000608249 -0.003271104 2 1 -0.000482057 0.000204300 0.001311483 3 1 -0.000980312 -0.000626193 0.000311334 4 6 -0.000459071 0.000926544 0.002752985 5 1 0.000813229 -0.000682023 -0.000465769 6 6 -0.001551222 -0.002409431 -0.001700252 7 1 0.000320940 0.001363262 0.001097942 8 1 0.001090478 0.000096793 0.000061247 9 6 -0.000058786 0.004649165 -0.000099752 10 1 -0.000664772 -0.000580819 -0.000721921 11 1 0.000636321 -0.001508485 -0.001083931 12 6 0.001907171 -0.001539157 0.004458744 13 1 -0.001412784 0.000400736 -0.000675078 14 6 -0.002797334 -0.001638138 -0.003375035 15 1 0.000879984 0.000812156 -0.000107942 16 1 0.001068487 -0.000076957 0.001507048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649165 RMS 0.001612965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241565 RMS 0.000768361 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.67D-03 DEPred=-1.64D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 1.4270D+00 2.3438D+00 Trust test= 1.02D+00 RLast= 7.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00165 0.00239 0.00248 0.01256 0.01324 Eigenvalues --- 0.02681 0.02682 0.02702 0.02736 0.03578 Eigenvalues --- 0.03922 0.05340 0.05342 0.09204 0.09863 Eigenvalues --- 0.12797 0.13169 0.15801 0.15999 0.16000 Eigenvalues --- 0.16016 0.16066 0.16199 0.21392 0.21971 Eigenvalues --- 0.22136 0.24747 0.27948 0.28575 0.31198 Eigenvalues --- 0.37102 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37415 0.38615 Eigenvalues --- 0.53951 0.55320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.15585473D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59760 -0.59760 Iteration 1 RMS(Cart)= 0.14944002 RMS(Int)= 0.02032244 Iteration 2 RMS(Cart)= 0.03228036 RMS(Int)= 0.00055951 Iteration 3 RMS(Cart)= 0.00100842 RMS(Int)= 0.00005428 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00005427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 -0.00125 0.00031 -0.00250 -0.00219 2.05718 R2 2.05474 -0.00090 -0.00056 -0.00087 -0.00142 2.05331 R3 2.51625 0.00132 0.00003 0.00038 0.00041 2.51666 R4 2.06534 -0.00104 0.00136 -0.00198 -0.00062 2.06471 R5 2.83948 0.00056 -0.00804 0.00305 -0.00499 2.83448 R6 2.07661 -0.00151 0.00178 -0.00335 -0.00157 2.07505 R7 2.07952 -0.00109 0.00256 -0.00130 0.00125 2.08077 R8 2.91144 -0.00049 -0.00575 0.00043 -0.00532 2.90612 R9 2.07816 -0.00067 0.00134 0.00069 0.00203 2.08019 R10 2.08698 -0.00182 0.00275 -0.00470 -0.00195 2.08503 R11 2.83932 0.00224 -0.01156 0.01058 -0.00098 2.83834 R12 2.06564 -0.00137 0.00103 -0.00295 -0.00192 2.06372 R13 2.51570 0.00205 0.00040 0.00126 0.00166 2.51736 R14 2.05467 -0.00100 -0.00048 -0.00134 -0.00182 2.05285 R15 2.05732 -0.00170 0.00130 -0.00431 -0.00301 2.05432 A1 2.02687 0.00086 -0.00831 0.00855 0.00023 2.02711 A2 2.12481 -0.00028 0.00502 -0.00376 0.00126 2.12607 A3 2.13148 -0.00058 0.00329 -0.00482 -0.00153 2.12995 A4 2.07396 0.00026 -0.00158 0.00162 -0.00010 2.07386 A5 2.19011 -0.00074 0.00954 -0.00403 0.00535 2.19546 A6 2.01861 0.00049 -0.00810 0.00350 -0.00475 2.01386 A7 1.92647 -0.00053 0.00655 -0.01112 -0.00462 1.92185 A8 1.90881 0.00016 0.00160 -0.00025 0.00138 1.91019 A9 1.96184 -0.00015 0.00535 -0.00316 0.00216 1.96401 A10 1.85825 0.00022 -0.00818 0.00802 -0.00017 1.85808 A11 1.90613 0.00060 -0.00040 0.00770 0.00723 1.91336 A12 1.89926 -0.00028 -0.00569 -0.00045 -0.00615 1.89311 A13 1.90282 -0.00013 0.00511 -0.00262 0.00250 1.90532 A14 1.90179 0.00024 0.00159 0.00491 0.00651 1.90831 A15 2.02019 0.00056 -0.00500 0.01016 0.00516 2.02536 A16 1.82440 0.00026 -0.01326 0.00777 -0.00550 1.81889 A17 1.90800 -0.00038 0.00652 -0.00989 -0.00339 1.90461 A18 1.89651 -0.00057 0.00400 -0.01041 -0.00644 1.89007 A19 1.99248 0.00128 -0.00247 0.00467 0.00200 1.99448 A20 2.22564 -0.00137 -0.00139 -0.00151 -0.00310 2.22255 A21 2.06491 0.00009 0.00377 -0.00244 0.00113 2.06604 A22 2.11721 -0.00024 0.00613 -0.00477 0.00134 2.11855 A23 2.14442 -0.00058 0.00124 -0.00305 -0.00183 2.14259 A24 2.02155 0.00082 -0.00735 0.00778 0.00040 2.02196 D1 -3.13480 -0.00017 -0.00332 0.00408 0.00077 -3.13402 D2 0.04245 -0.00047 0.00289 -0.03464 -0.03176 0.01069 D3 -0.00153 -0.00020 -0.00306 0.00023 -0.00282 -0.00435 D4 -3.10746 -0.00050 0.00315 -0.03849 -0.03535 3.14037 D5 -0.22423 0.00040 0.11790 0.10239 0.22026 -0.00397 D6 -2.26308 0.00035 0.12308 0.09926 0.22233 -2.04075 D7 1.90856 0.00069 0.12566 0.10208 0.22775 2.13631 D8 2.95202 0.00012 0.12386 0.06478 0.18863 3.14065 D9 0.91316 0.00006 0.12903 0.06165 0.19070 1.10387 D10 -1.19838 0.00040 0.13162 0.06448 0.19612 -1.00226 D11 -0.98713 -0.00014 0.01203 -0.03168 -0.01966 -1.00679 D12 0.99420 0.00023 -0.00009 -0.02130 -0.02141 0.97279 D13 3.13709 0.00006 0.00288 -0.02386 -0.02099 3.11610 D14 1.15714 -0.00049 0.02365 -0.04254 -0.01889 1.13825 D15 3.13847 -0.00012 0.01153 -0.03215 -0.02063 3.11784 D16 -1.00182 -0.00029 0.01450 -0.03472 -0.02022 -1.02204 D17 -3.10414 -0.00005 0.01042 -0.02901 -0.01856 -3.12270 D18 -1.12281 0.00032 -0.00170 -0.01862 -0.02031 -1.14312 D19 1.02008 0.00015 0.00127 -0.02118 -0.01989 1.00019 D20 2.98098 0.00020 0.14899 0.08242 0.23141 -3.07079 D21 -0.17986 0.00048 0.13965 0.12753 0.26719 0.08734 D22 0.82473 0.00027 0.14058 0.08642 0.22700 1.05173 D23 -2.33611 0.00055 0.13123 0.13153 0.26279 -2.07333 D24 -1.15653 0.00046 0.15071 0.08791 0.23858 -0.91794 D25 1.96582 0.00074 0.14136 0.13301 0.27436 2.24018 D26 -3.11527 -0.00052 0.00949 -0.04829 -0.03878 3.12913 D27 0.02943 -0.00036 0.00503 -0.03171 -0.02666 0.00277 D28 0.00637 -0.00022 -0.00021 -0.00148 -0.00170 0.00467 D29 -3.13211 -0.00006 -0.00467 0.01511 0.01042 -3.12169 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.549054 0.001800 NO RMS Displacement 0.172657 0.001200 NO Predicted change in Energy=-6.175135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334044 6.139897 -1.065508 2 1 0 -1.112415 5.548402 -1.952127 3 1 0 -0.966948 7.162571 -1.068143 4 6 0 -2.026840 5.640620 -0.043577 5 1 0 -2.227431 6.280106 0.819321 6 6 0 -2.573277 4.246767 0.048154 7 1 0 -2.323893 3.682848 -0.860448 8 1 0 -3.672488 4.286555 0.098808 9 6 0 -2.055738 3.491089 1.283505 10 1 0 -0.955734 3.461415 1.254425 11 1 0 -2.287151 4.073536 2.191572 12 6 0 -2.580866 2.096489 1.471366 13 1 0 -2.249867 1.612404 2.392627 14 6 0 -3.368451 1.411315 0.643833 15 1 0 -3.683101 0.397004 0.872437 16 1 0 -3.724555 1.816720 -0.299893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088614 0.000000 3 H 1.086567 1.846112 0.000000 4 C 1.331761 2.118310 2.118830 0.000000 5 H 2.090546 3.075643 2.435176 1.092599 0.000000 6 C 2.521881 2.798123 3.511171 1.499944 2.201993 7 H 2.656867 2.477848 3.740709 2.142052 3.094621 8 H 3.202941 3.514622 4.117425 2.135866 2.565458 9 C 3.613155 3.948633 4.493939 2.526354 2.832589 10 H 3.563632 3.829103 4.369553 2.753363 3.122747 11 H 3.973264 4.552523 4.680898 2.742153 2.599151 12 C 4.933503 5.078617 5.892285 3.893952 4.248851 13 H 5.770236 5.971830 6.665370 4.712892 4.925773 14 C 5.424034 5.379980 6.463360 4.489930 5.003784 15 H 6.500348 6.412759 7.544285 5.574745 6.060750 16 H 4.999057 4.845472 6.064052 4.191675 4.838991 6 7 8 9 10 6 C 0.000000 7 H 1.098069 0.000000 8 H 1.101097 1.761631 0.000000 9 C 1.537852 2.169151 2.156422 0.000000 10 H 2.165251 2.528553 3.065463 1.100789 0.000000 11 H 2.169359 3.077144 2.518769 1.103350 1.739427 12 C 2.578622 2.831948 2.805699 1.501986 2.133341 13 H 3.541330 3.856776 3.799545 2.190273 2.527672 14 C 3.004484 2.917846 2.942193 2.541232 3.224428 15 H 4.090456 3.955643 3.965756 3.520036 4.120081 16 H 2.711403 2.399690 2.502351 2.845279 3.575933 11 12 13 14 15 11 H 0.000000 12 C 2.124543 0.000000 13 H 2.469612 1.092072 0.000000 14 C 3.263760 1.332128 2.085653 0.000000 15 H 4.147973 2.112317 2.417093 1.086320 0.000000 16 H 3.656056 2.126888 3.076705 1.087098 1.841649 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 -2.854084 -0.330366 -0.342260 2 1 0 -2.723848 -1.174676 -1.016988 3 1 0 -3.863738 0.061602 -0.255151 4 6 0 -1.835473 0.182181 0.345718 5 1 0 -2.022930 1.025452 1.014693 6 6 0 -0.413466 -0.291951 0.291609 7 1 0 -0.323700 -1.138127 -0.402425 8 1 0 -0.114486 -0.667995 1.282375 9 6 0 0.563518 0.821323 -0.122046 10 1 0 0.263373 1.219287 -1.103511 11 1 0 0.452032 1.678604 0.563535 12 6 0 2.015708 0.440608 -0.168563 13 1 0 2.689867 1.268759 -0.397248 14 6 0 2.540126 -0.769691 0.017784 15 1 0 3.611114 -0.938663 -0.049493 16 1 0 1.934342 -1.646870 0.230772 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4436026 1.5241998 1.4214394 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 214.0186235766 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= 2.77D-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= 0.995763 0.091804 0.000655 0.005316 Ang= 10.55 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) = -234.625838943 A.U. after 13 cycles NFock= 13 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 0.000938108 0.000373319 -0.002361802 2 1 -0.000069623 -0.000297517 0.000846709 3 1 -0.000402335 -0.000281693 0.000608960 4 6 -0.000317171 0.002182859 0.001740202 5 1 0.000350088 -0.000164112 -0.000565321 6 6 -0.001186181 -0.003373443 -0.001054131 7 1 0.000099830 0.001217596 0.000475312 8 1 0.000871802 -0.000039422 0.000149064 9 6 0.000399374 0.004013421 0.001706949 10 1 -0.000442419 -0.000730306 -0.000496508 11 1 -0.000222307 -0.000515979 -0.001544988 12 6 0.001680543 -0.002347088 0.001869032 13 1 -0.000718750 0.000090802 -0.000616252 14 6 -0.001198365 -0.001101606 -0.002306260 15 1 0.000261748 0.000423960 0.000534396 16 1 -0.000044342 0.000549209 0.001014638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004013421 RMS 0.001276458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282893 RMS 0.000625929 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.70D-04 DEPred=-6.18D-04 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 2.4000D+00 2.4124D+00 Trust test= 5.98D-01 RLast= 8.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00201 0.00242 0.00302 0.01255 0.01364 Eigenvalues --- 0.02677 0.02682 0.02687 0.02774 0.03548 Eigenvalues --- 0.03908 0.05293 0.05335 0.09218 0.09937 Eigenvalues --- 0.12759 0.13225 0.15661 0.15996 0.16000 Eigenvalues --- 0.16000 0.16028 0.16152 0.21298 0.21911 Eigenvalues --- 0.21993 0.24651 0.28031 0.28495 0.31095 Eigenvalues --- 0.36789 0.37147 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37412 0.37867 Eigenvalues --- 0.53922 0.54818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.86106273D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.78442 0.04070 0.17489 Iteration 1 RMS(Cart)= 0.06948501 RMS(Int)= 0.00234835 Iteration 2 RMS(Cart)= 0.00340810 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00002279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 -0.00054 0.00038 -0.00203 -0.00165 2.05553 R2 2.05331 -0.00040 0.00047 -0.00169 -0.00122 2.05210 R3 2.51666 0.00086 -0.00010 0.00218 0.00208 2.51874 R4 2.06471 -0.00061 -0.00026 -0.00197 -0.00223 2.06248 R5 2.83448 0.00185 0.00343 0.00474 0.00817 2.84266 R6 2.07505 -0.00100 -0.00018 -0.00304 -0.00323 2.07182 R7 2.08077 -0.00086 -0.00102 -0.00241 -0.00343 2.07734 R8 2.90612 -0.00015 0.00283 -0.00179 0.00104 2.90716 R9 2.08019 -0.00041 -0.00083 -0.00152 -0.00235 2.07784 R10 2.08503 -0.00150 -0.00038 -0.00420 -0.00458 2.08044 R11 2.83834 0.00228 0.00360 0.00585 0.00945 2.84779 R12 2.06372 -0.00078 0.00011 -0.00252 -0.00240 2.06131 R13 2.51736 0.00112 -0.00047 0.00273 0.00225 2.51961 R14 2.05285 -0.00036 0.00053 -0.00163 -0.00109 2.05175 R15 2.05432 -0.00066 0.00027 -0.00218 -0.00191 2.05240 A1 2.02711 0.00087 0.00238 0.00428 0.00664 2.03375 A2 2.12607 -0.00037 -0.00174 -0.00145 -0.00320 2.12287 A3 2.12995 -0.00050 -0.00063 -0.00274 -0.00339 2.12656 A4 2.07386 0.00023 0.00048 0.00056 0.00106 2.07491 A5 2.19546 -0.00109 -0.00395 -0.00367 -0.00761 2.18785 A6 2.01386 0.00085 0.00340 0.00310 0.00650 2.02036 A7 1.92185 -0.00059 -0.00092 -0.00452 -0.00541 1.91644 A8 1.91019 0.00004 -0.00077 0.00037 -0.00041 1.90979 A9 1.96401 0.00011 -0.00203 0.00019 -0.00183 1.96217 A10 1.85808 0.00013 0.00243 0.00115 0.00357 1.86165 A11 1.91336 0.00044 -0.00144 0.00382 0.00240 1.91576 A12 1.89311 -0.00012 0.00299 -0.00091 0.00208 1.89518 A13 1.90532 -0.00008 -0.00204 -0.00158 -0.00364 1.90168 A14 1.90831 -0.00019 -0.00187 0.00186 -0.00001 1.90830 A15 2.02536 -0.00002 0.00035 -0.00281 -0.00248 2.02288 A16 1.81889 0.00042 0.00507 0.00358 0.00865 1.82755 A17 1.90461 -0.00031 -0.00118 -0.00384 -0.00503 1.89958 A18 1.89007 0.00024 0.00022 0.00353 0.00375 1.89383 A19 1.99448 0.00096 0.00029 0.00565 0.00587 2.00036 A20 2.22255 -0.00099 0.00107 -0.00619 -0.00518 2.21736 A21 2.06604 0.00004 -0.00135 0.00081 -0.00061 2.06544 A22 2.11855 -0.00040 -0.00208 -0.00128 -0.00344 2.11511 A23 2.14259 -0.00044 0.00003 -0.00287 -0.00291 2.13968 A24 2.02196 0.00085 0.00206 0.00442 0.00641 2.02837 D1 -3.13402 -0.00038 0.00081 -0.01301 -0.01220 3.13696 D2 0.01069 -0.00030 0.00600 -0.00935 -0.00335 0.00734 D3 -0.00435 -0.00004 0.00150 -0.00343 -0.00193 -0.00628 D4 3.14037 0.00004 0.00670 0.00022 0.00693 -3.13589 D5 -0.00397 -0.00028 -0.08199 0.03892 -0.04306 -0.04703 D6 -2.04075 -0.00012 -0.08395 0.03993 -0.04402 -2.08477 D7 2.13631 -0.00006 -0.08587 0.04070 -0.04517 2.09114 D8 3.14065 -0.00020 -0.07691 0.04247 -0.03444 3.10620 D9 1.10387 -0.00004 -0.07887 0.04347 -0.03541 1.06846 D10 -1.00226 0.00002 -0.08080 0.04425 -0.03655 -1.03881 D11 -1.00679 -0.00025 0.00072 -0.02924 -0.02851 -1.03530 D12 0.97279 0.00011 0.00464 -0.02485 -0.02020 0.95259 D13 3.11610 0.00025 0.00368 -0.02071 -0.01702 3.09908 D14 1.13825 -0.00061 -0.00285 -0.03215 -0.03500 1.10326 D15 3.11784 -0.00025 0.00107 -0.02776 -0.02669 3.09115 D16 -1.02204 -0.00011 0.00012 -0.02362 -0.02351 -1.04555 D17 -3.12270 -0.00028 0.00095 -0.02920 -0.02825 3.13224 D18 -1.14312 0.00007 0.00487 -0.02481 -0.01994 -1.16306 D19 1.00019 0.00021 0.00392 -0.02067 -0.01676 0.98343 D20 -3.07079 -0.00018 -0.09349 -0.00463 -0.09810 3.11429 D21 0.08734 -0.00052 -0.09847 -0.02478 -0.12325 -0.03592 D22 1.05173 0.00020 -0.09008 0.00273 -0.08735 0.96438 D23 -2.07333 -0.00014 -0.09506 -0.01742 -0.11250 -2.18583 D24 -0.91794 -0.00026 -0.09554 -0.00136 -0.09688 -1.01482 D25 2.24018 -0.00060 -0.10052 -0.02150 -0.12203 2.11815 D26 3.12913 0.00034 0.00558 0.01382 0.01939 -3.13467 D27 0.00277 -0.00043 0.00428 -0.00814 -0.00388 -0.00110 D28 0.00467 -0.00002 0.00043 -0.00709 -0.00665 -0.00198 D29 -3.12169 -0.00079 -0.00088 -0.02905 -0.02991 3.13159 Item Value Threshold Converged? Maximum Force 0.002283 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.249020 0.001800 NO RMS Displacement 0.069814 0.001200 NO Predicted change in Energy=-1.617259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316984 6.147599 -1.042586 2 1 0 -1.018586 5.543728 -1.896683 3 1 0 -0.981001 7.180226 -1.037668 4 6 0 -2.058036 5.644505 -0.055541 5 1 0 -2.328093 6.289580 0.782397 6 6 0 -2.559367 4.228335 0.021639 7 1 0 -2.264685 3.680268 -0.881020 8 1 0 -3.658408 4.230359 0.044508 9 6 0 -2.044320 3.490667 1.269540 10 1 0 -0.945077 3.476628 1.247932 11 1 0 -2.298855 4.073208 2.168367 12 6 0 -2.545395 2.081571 1.454953 13 1 0 -2.146370 1.569150 2.331337 14 6 0 -3.409743 1.427688 0.678368 15 1 0 -3.711546 0.409875 0.905977 16 1 0 -3.856331 1.874354 -0.205165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087742 0.000000 3 H 1.085922 1.848633 0.000000 4 C 1.332862 2.116700 2.117314 0.000000 5 H 2.091188 3.073853 2.433217 1.091417 0.000000 6 C 2.521837 2.790022 3.510986 1.504269 2.209291 7 H 2.648011 2.461060 3.731232 2.140642 3.095075 8 H 3.215564 3.530130 4.128114 2.137992 2.560197 9 C 3.596420 3.910519 4.479587 2.528842 2.855127 10 H 3.538202 3.763895 4.352229 2.763586 3.168936 11 H 3.946820 4.508453 4.654993 2.733630 2.614205 12 C 4.927401 5.054814 5.887000 3.900463 4.266953 13 H 5.747472 5.911456 6.647740 4.723717 4.971387 14 C 5.442323 5.412051 6.475744 4.488572 4.981845 15 H 6.515544 6.439207 7.554554 5.573147 6.041535 16 H 5.040852 4.937442 6.092033 4.179748 4.775459 6 7 8 9 10 6 C 0.000000 7 H 1.096362 0.000000 8 H 1.099281 1.761155 0.000000 9 C 1.538403 2.170119 2.157111 0.000000 10 H 2.162126 2.513020 3.062435 1.099545 0.000000 11 H 2.168034 3.074790 2.526630 1.100924 1.742362 12 C 2.581314 2.844539 2.800972 1.506986 2.133087 13 H 3.546342 3.845784 3.820718 2.197738 2.501068 14 C 2.999676 2.969337 2.884195 2.543569 3.255324 15 H 4.085366 3.997779 3.916766 3.521803 4.144305 16 H 2.697181 2.500289 2.377451 2.840881 3.626868 11 12 13 14 15 11 H 0.000000 12 C 2.129873 0.000000 13 H 2.513985 1.090800 0.000000 14 C 3.233102 1.333321 2.085289 0.000000 15 H 4.124237 2.110888 2.413575 1.085742 0.000000 16 H 3.590869 2.125437 3.074241 1.086085 1.843990 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 -2.857328 -0.283307 -0.359915 2 1 0 -2.726149 -1.024535 -1.145127 3 1 0 -3.864453 0.095756 -0.214182 4 6 0 -1.833933 0.134988 0.384538 5 1 0 -2.015662 0.883769 1.157515 6 6 0 -0.409984 -0.329984 0.246708 7 1 0 -0.344964 -1.102869 -0.528167 8 1 0 -0.085690 -0.798178 1.186945 9 6 0 0.553990 0.822034 -0.085395 10 1 0 0.240713 1.288790 -1.030379 11 1 0 0.445509 1.616961 0.668499 12 6 0 2.011640 0.452751 -0.184852 13 1 0 2.672867 1.279614 -0.447382 14 6 0 2.551679 -0.748875 0.020569 15 1 0 3.621827 -0.907498 -0.071397 16 1 0 1.959618 -1.617445 0.293755 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5584472 1.5184779 1.4236522 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 213.9564009642 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= 2.79D-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= 0.999602 -0.028187 -0.000601 -0.000999 Ang= -3.23 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) = -234.625983843 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000188745 -0.000177214 -0.000122449 2 1 -0.000120518 -0.000049573 0.000061551 3 1 -0.000123060 0.000051604 0.000085496 4 6 0.000034977 -0.000081600 0.000112100 5 1 -0.000124540 -0.000006267 -0.000064611 6 6 0.000050113 -0.000226367 0.000279045 7 1 -0.000007840 0.000026469 0.000013584 8 1 -0.000065775 0.000335296 0.000050308 9 6 0.000251932 0.000169124 -0.000475803 10 1 0.000014184 -0.000146719 -0.000006382 11 1 -0.000114475 -0.000133170 -0.000045144 12 6 -0.000422651 0.000224418 0.000452661 13 1 0.000238427 -0.000004387 -0.000199161 14 6 -0.000357373 0.000120933 -0.000075328 15 1 0.000133392 -0.000036450 0.000045403 16 1 0.000424462 -0.000066096 -0.000111268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475803 RMS 0.000187616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470874 RMS 0.000135375 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.45D-04 DEPred=-1.62D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 4.0363D+00 8.8344D-01 Trust test= 8.96D-01 RLast= 2.94D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00246 0.00332 0.01255 0.01412 Eigenvalues --- 0.02654 0.02681 0.02720 0.02972 0.03596 Eigenvalues --- 0.03925 0.05077 0.05337 0.09040 0.09889 Eigenvalues --- 0.12756 0.13163 0.14752 0.15968 0.16000 Eigenvalues --- 0.16001 0.16024 0.16190 0.20708 0.21739 Eigenvalues --- 0.22009 0.24524 0.28106 0.28259 0.31134 Eigenvalues --- 0.36031 0.37145 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37418 0.37762 Eigenvalues --- 0.53928 0.54672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.74788696D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73633 0.30312 -0.16350 0.12406 Iteration 1 RMS(Cart)= 0.01528880 RMS(Int)= 0.00006576 Iteration 2 RMS(Cart)= 0.00011784 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05553 -0.00005 0.00028 -0.00046 -0.00017 2.05536 R2 2.05210 0.00001 0.00038 -0.00040 -0.00002 2.05208 R3 2.51874 -0.00011 -0.00054 0.00049 -0.00005 2.51869 R4 2.06248 -0.00002 0.00028 -0.00044 -0.00016 2.06232 R5 2.84266 -0.00030 -0.00068 0.00075 0.00007 2.84272 R6 2.07182 -0.00003 0.00042 -0.00068 -0.00026 2.07156 R7 2.07734 0.00007 0.00042 -0.00047 -0.00005 2.07729 R8 2.90716 -0.00034 0.00071 -0.00160 -0.00090 2.90627 R9 2.07784 0.00002 0.00042 -0.00043 -0.00001 2.07783 R10 2.08044 -0.00008 0.00056 -0.00111 -0.00054 2.07990 R11 2.84779 -0.00021 -0.00013 0.00040 0.00027 2.84806 R12 2.06131 -0.00007 0.00034 -0.00063 -0.00029 2.06103 R13 2.51961 -0.00006 -0.00061 0.00064 0.00003 2.51964 R14 2.05175 0.00001 0.00032 -0.00032 0.00000 2.05175 R15 2.05240 -0.00011 0.00012 -0.00040 -0.00029 2.05211 A1 2.03375 0.00018 -0.00002 0.00142 0.00141 2.03516 A2 2.12287 -0.00007 -0.00015 -0.00045 -0.00060 2.12227 A3 2.12656 -0.00011 0.00015 -0.00097 -0.00081 2.12575 A4 2.07491 0.00014 0.00005 0.00052 0.00056 2.07547 A5 2.18785 -0.00019 0.00024 -0.00142 -0.00119 2.18666 A6 2.02036 0.00006 -0.00022 0.00088 0.00065 2.02101 A7 1.91644 -0.00002 -0.00011 -0.00093 -0.00103 1.91541 A8 1.90979 -0.00022 -0.00017 -0.00142 -0.00160 1.90819 A9 1.96217 0.00007 -0.00054 0.00069 0.00016 1.96233 A10 1.86165 0.00006 0.00075 0.00017 0.00091 1.86256 A11 1.91576 -0.00004 -0.00026 0.00075 0.00050 1.91626 A12 1.89518 0.00014 0.00039 0.00072 0.00111 1.89629 A13 1.90168 0.00018 0.00000 0.00105 0.00105 1.90273 A14 1.90830 -0.00008 -0.00007 -0.00067 -0.00074 1.90756 A15 2.02288 0.00002 0.00189 -0.00213 -0.00023 2.02265 A16 1.82755 0.00006 0.00025 0.00137 0.00162 1.82917 A17 1.89958 -0.00015 -0.00016 -0.00124 -0.00140 1.89818 A18 1.89383 -0.00002 -0.00207 0.00197 -0.00011 1.89372 A19 2.00036 -0.00002 -0.00096 0.00118 0.00023 2.00059 A20 2.21736 -0.00012 0.00153 -0.00227 -0.00072 2.21664 A21 2.06544 0.00014 -0.00058 0.00108 0.00052 2.06596 A22 2.11511 -0.00006 -0.00031 -0.00031 -0.00061 2.11450 A23 2.13968 -0.00011 0.00044 -0.00120 -0.00074 2.13894 A24 2.02837 0.00018 -0.00015 0.00151 0.00138 2.02975 D1 3.13696 0.00008 0.00394 -0.00276 0.00118 3.13813 D2 0.00734 0.00001 -0.00097 -0.00013 -0.00110 0.00624 D3 -0.00628 -0.00003 0.00103 -0.00121 -0.00018 -0.00646 D4 -3.13589 -0.00010 -0.00388 0.00142 -0.00245 -3.13835 D5 -0.04703 -0.00001 -0.00443 -0.01103 -0.01546 -0.06249 D6 -2.08477 0.00005 -0.00517 -0.00987 -0.01504 -2.09982 D7 2.09114 -0.00003 -0.00519 -0.01026 -0.01545 2.07569 D8 3.10620 -0.00008 -0.00919 -0.00848 -0.01767 3.08854 D9 1.06846 -0.00002 -0.00993 -0.00732 -0.01725 1.05121 D10 -1.03881 -0.00010 -0.00995 -0.00770 -0.01766 -1.05647 D11 -1.03530 -0.00004 0.00424 0.00629 0.01053 -1.02476 D12 0.95259 0.00008 0.00450 0.00812 0.01263 0.96522 D13 3.09908 0.00000 0.00306 0.00864 0.01171 3.11079 D14 1.10326 -0.00005 0.00357 0.00611 0.00968 1.11294 D15 3.09115 0.00007 0.00383 0.00795 0.01178 3.10292 D16 -1.04555 -0.00001 0.00239 0.00847 0.01086 -1.03469 D17 3.13224 0.00008 0.00455 0.00713 0.01168 -3.13927 D18 -1.16306 0.00020 0.00481 0.00897 0.01377 -1.14928 D19 0.98343 0.00013 0.00337 0.00949 0.01286 0.99629 D20 3.11429 0.00008 0.00406 0.00691 0.01096 3.12526 D21 -0.03592 0.00031 0.01405 0.00589 0.01994 -0.01597 D22 0.96438 -0.00005 0.00280 0.00806 0.01086 0.97524 D23 -2.18583 0.00018 0.01279 0.00704 0.01984 -2.16599 D24 -1.01482 -0.00004 0.00367 0.00606 0.00973 -1.00510 D25 2.11815 0.00020 0.01365 0.00505 0.01871 2.13686 D26 -3.13467 -0.00020 -0.00861 0.00311 -0.00549 -3.14016 D27 -0.00110 0.00023 -0.00107 0.00318 0.00212 0.00101 D28 -0.00198 0.00004 0.00173 0.00206 0.00378 0.00180 D29 3.13159 0.00047 0.00927 0.00213 0.01139 -3.14021 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.053228 0.001800 NO RMS Displacement 0.015309 0.001200 NO Predicted change in Energy=-1.947314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312443 6.137272 -1.043117 2 1 0 -1.017419 5.524443 -1.891872 3 1 0 -0.970051 7.167792 -1.044956 4 6 0 -2.059130 5.647099 -0.053856 5 1 0 -2.327033 6.300147 0.778472 6 6 0 -2.571723 4.235340 0.030511 7 1 0 -2.292851 3.685306 -0.875797 8 1 0 -3.670298 4.248654 0.066853 9 6 0 -2.047550 3.493837 1.271737 10 1 0 -0.948491 3.479032 1.242720 11 1 0 -2.297276 4.072943 2.173775 12 6 0 -2.546557 2.083621 1.455376 13 1 0 -2.149622 1.571743 2.332837 14 6 0 -3.399863 1.425649 0.670053 15 1 0 -3.697402 0.405814 0.894196 16 1 0 -3.835088 1.869047 -0.220581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087650 0.000000 3 H 1.085913 1.849353 0.000000 4 C 1.332835 2.116249 2.116809 0.000000 5 H 2.091436 3.073685 2.432919 1.091335 0.000000 6 C 2.521073 2.788046 3.510165 1.504305 2.209694 7 H 2.646003 2.457958 3.729092 2.139823 3.094376 8 H 3.218445 3.535817 4.129022 2.136839 2.553309 9 C 3.589802 3.897813 4.475044 2.528610 2.863005 10 H 3.524735 3.743544 4.340608 2.759555 3.174050 11 H 3.947119 4.502707 4.658310 2.738069 2.628345 12 C 4.919105 5.038014 5.880972 3.900480 4.276153 13 H 5.739512 5.895243 6.642036 4.723666 4.980495 14 C 5.430623 5.388841 6.466641 4.488011 4.992339 15 H 6.503139 6.414424 7.544740 5.572594 6.052641 16 H 5.025739 4.908604 6.079863 4.177979 4.786125 6 7 8 9 10 6 C 0.000000 7 H 1.096221 0.000000 8 H 1.099256 1.761621 0.000000 9 C 1.537929 2.169963 2.157500 0.000000 10 H 2.162484 2.517532 3.063203 1.099541 0.000000 11 H 2.166858 3.074113 2.520950 1.100636 1.743219 12 C 2.580847 2.839741 2.806806 1.507131 2.132185 13 H 3.545931 3.844867 3.822695 2.197908 2.503762 14 C 2.998198 2.953164 2.899369 2.543262 3.248624 15 H 4.083916 3.982550 3.930986 3.521426 4.137952 16 H 2.694157 2.471154 2.402563 2.839411 3.614657 11 12 13 14 15 11 H 0.000000 12 C 2.129705 0.000000 13 H 2.510598 1.090649 0.000000 14 C 3.238062 1.333338 2.085498 0.000000 15 H 4.128621 2.110545 2.413442 1.085741 0.000000 16 H 3.599301 2.124896 3.073944 1.085932 1.844650 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 -2.849279 -0.289264 -0.368707 2 1 0 -2.706136 -1.036433 -1.146030 3 1 0 -3.859219 0.087014 -0.235880 4 6 0 -1.835749 0.138782 0.383611 5 1 0 -2.028311 0.892381 1.149132 6 6 0 -0.409422 -0.324330 0.265074 7 1 0 -0.338339 -1.114815 -0.491088 8 1 0 -0.090854 -0.769196 1.218475 9 6 0 0.552517 0.822417 -0.088296 10 1 0 0.237830 1.273550 -1.040368 11 1 0 0.445765 1.628345 0.653650 12 6 0 2.010194 0.452139 -0.185839 13 1 0 2.671729 1.277055 -0.453048 14 6 0 2.547902 -0.750949 0.017235 15 1 0 3.617494 -0.911435 -0.077895 16 1 0 1.953056 -1.619243 0.284581 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4813068 1.5218689 1.4272458 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 214.0125529971 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= 2.79D-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= 0.999992 0.003855 0.000335 -0.000170 Ang= 0.44 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) = -234.626002285 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000056740 -0.000029527 0.000014380 2 1 -0.000076244 0.000008809 -0.000020956 3 1 0.000015771 0.000011768 0.000014445 4 6 -0.000071200 -0.000126252 -0.000022990 5 1 -0.000040022 -0.000011458 0.000006578 6 6 0.000117446 0.000084472 0.000126853 7 1 0.000053068 -0.000028151 -0.000033586 8 1 -0.000055835 0.000033372 0.000031935 9 6 -0.000010433 -0.000135984 -0.000250705 10 1 0.000022864 0.000000015 0.000002246 11 1 0.000019574 -0.000042634 0.000094619 12 6 -0.000124136 0.000171103 0.000012335 13 1 0.000007792 0.000065061 0.000059869 14 6 0.000002397 -0.000003235 -0.000037382 15 1 0.000032670 -0.000013012 -0.000015801 16 1 0.000049549 0.000015653 0.000018159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250705 RMS 0.000069721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205365 RMS 0.000050278 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.84D-05 DEPred=-1.95D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.0363D+00 2.0255D-01 Trust test= 9.47D-01 RLast= 6.75D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00236 0.00335 0.01254 0.01473 Eigenvalues --- 0.02680 0.02690 0.02721 0.03210 0.03590 Eigenvalues --- 0.03932 0.04953 0.05338 0.09007 0.09855 Eigenvalues --- 0.12729 0.13239 0.14436 0.15949 0.16000 Eigenvalues --- 0.16005 0.16031 0.16168 0.20602 0.21691 Eigenvalues --- 0.21997 0.24510 0.28072 0.28108 0.31128 Eigenvalues --- 0.36083 0.37145 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37236 0.37414 0.37769 Eigenvalues --- 0.53930 0.54665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.02956430D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97343 -0.01649 0.08597 -0.04762 0.00471 Iteration 1 RMS(Cart)= 0.00917345 RMS(Int)= 0.00004962 Iteration 2 RMS(Cart)= 0.00007874 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 -0.00001 -0.00002 0.00001 -0.00001 2.05535 R2 2.05208 0.00002 0.00000 0.00007 0.00007 2.05215 R3 2.51869 -0.00001 -0.00007 -0.00002 -0.00009 2.51860 R4 2.06232 0.00001 0.00006 0.00002 0.00009 2.06241 R5 2.84272 -0.00018 -0.00050 -0.00015 -0.00066 2.84207 R6 2.07156 0.00006 0.00006 0.00011 0.00017 2.07173 R7 2.07729 0.00006 0.00018 0.00010 0.00028 2.07758 R8 2.90627 -0.00012 -0.00020 -0.00042 -0.00062 2.90564 R9 2.07783 0.00002 0.00018 0.00009 0.00026 2.07810 R10 2.07990 0.00005 0.00011 0.00001 0.00012 2.08002 R11 2.84806 -0.00021 -0.00037 -0.00026 -0.00063 2.84744 R12 2.06103 0.00002 0.00002 0.00004 0.00006 2.06109 R13 2.51964 -0.00003 -0.00003 -0.00005 -0.00008 2.51957 R14 2.05175 0.00000 -0.00003 0.00005 0.00003 2.05178 R15 2.05211 -0.00003 -0.00005 -0.00005 -0.00010 2.05202 A1 2.03516 0.00002 -0.00025 0.00039 0.00015 2.03531 A2 2.12227 -0.00003 0.00017 -0.00029 -0.00012 2.12215 A3 2.12575 0.00001 0.00008 -0.00011 -0.00003 2.12572 A4 2.07547 0.00004 -0.00005 0.00022 0.00016 2.07564 A5 2.18666 -0.00001 0.00051 -0.00030 0.00021 2.18687 A6 2.02101 -0.00003 -0.00044 0.00007 -0.00037 2.02064 A7 1.91541 -0.00001 0.00001 -0.00025 -0.00024 1.91517 A8 1.90819 -0.00003 0.00011 -0.00051 -0.00040 1.90779 A9 1.96233 0.00004 0.00013 0.00027 0.00039 1.96272 A10 1.86256 0.00003 -0.00012 0.00040 0.00028 1.86285 A11 1.91626 -0.00001 0.00020 0.00024 0.00044 1.91669 A12 1.89629 -0.00002 -0.00034 -0.00015 -0.00048 1.89581 A13 1.90273 0.00004 0.00020 0.00038 0.00058 1.90331 A14 1.90756 0.00004 0.00029 -0.00011 0.00018 1.90774 A15 2.02265 -0.00003 0.00037 -0.00011 0.00027 2.02291 A16 1.82917 -0.00002 -0.00055 0.00029 -0.00026 1.82891 A17 1.89818 0.00002 0.00006 -0.00006 0.00000 1.89818 A18 1.89372 -0.00006 -0.00047 -0.00036 -0.00083 1.89289 A19 2.00059 -0.00006 -0.00015 -0.00031 -0.00046 2.00013 A20 2.21664 -0.00002 0.00012 -0.00009 0.00003 2.21667 A21 2.06596 0.00009 0.00003 0.00040 0.00043 2.06638 A22 2.11450 0.00002 0.00017 -0.00005 0.00013 2.11463 A23 2.13894 -0.00005 0.00006 -0.00039 -0.00033 2.13860 A24 2.02975 0.00003 -0.00024 0.00044 0.00021 2.02995 D1 3.13813 0.00007 0.00055 0.00110 0.00166 3.13979 D2 0.00624 0.00006 -0.00121 0.00243 0.00121 0.00746 D3 -0.00646 0.00002 -0.00001 0.00044 0.00043 -0.00603 D4 -3.13835 0.00001 -0.00177 0.00176 -0.00001 -3.13836 D5 -0.06249 0.00002 0.01079 -0.00483 0.00596 -0.05653 D6 -2.09982 0.00000 0.01086 -0.00488 0.00599 -2.09383 D7 2.07569 0.00003 0.01114 -0.00452 0.00662 2.08231 D8 3.08854 0.00001 0.00907 -0.00354 0.00553 3.09407 D9 1.05121 0.00000 0.00915 -0.00359 0.00555 1.05676 D10 -1.05647 0.00002 0.00942 -0.00323 0.00618 -1.05028 D11 -1.02476 -0.00001 0.00001 -0.00382 -0.00381 -1.02858 D12 0.96522 0.00001 -0.00038 -0.00333 -0.00371 0.96151 D13 3.11079 -0.00005 -0.00050 -0.00397 -0.00447 3.10632 D14 1.11294 0.00000 0.00025 -0.00379 -0.00354 1.10940 D15 3.10292 0.00002 -0.00014 -0.00330 -0.00343 3.09949 D16 -1.03469 -0.00004 -0.00026 -0.00394 -0.00419 -1.03888 D17 -3.13927 0.00002 0.00003 -0.00326 -0.00323 3.14069 D18 -1.14928 0.00004 -0.00037 -0.00276 -0.00313 -1.15241 D19 0.99629 -0.00002 -0.00048 -0.00340 -0.00389 0.99241 D20 3.12526 0.00005 0.01269 0.00496 0.01765 -3.14028 D21 -0.01597 0.00008 0.01514 0.00373 0.01887 0.00289 D22 0.97524 0.00001 0.01210 0.00458 0.01669 0.99193 D23 -2.16599 0.00003 0.01456 0.00335 0.01791 -2.14808 D24 -1.00510 0.00005 0.01296 0.00446 0.01742 -0.98768 D25 2.13686 0.00008 0.01542 0.00322 0.01864 2.15550 D26 -3.14016 -0.00005 -0.00243 0.00061 -0.00181 3.14121 D27 0.00101 0.00001 -0.00107 -0.00016 -0.00124 -0.00022 D28 0.00180 -0.00002 0.00011 -0.00066 -0.00055 0.00125 D29 -3.14021 0.00003 0.00147 -0.00144 0.00002 -3.14018 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.034164 0.001800 NO RMS Displacement 0.009168 0.001200 NO Predicted change in Energy=-3.668339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316320 6.138272 -1.045461 2 1 0 -1.029736 5.527600 -1.898643 3 1 0 -0.972174 7.168248 -1.046894 4 6 0 -2.056388 5.646552 -0.052066 5 1 0 -2.317358 6.297672 0.784026 6 6 0 -2.570804 4.235830 0.032358 7 1 0 -2.294398 3.686149 -0.875031 8 1 0 -3.669429 4.251201 0.070830 9 6 0 -2.046453 3.492689 1.272119 10 1 0 -0.947421 3.472333 1.240286 11 1 0 -2.290679 4.073306 2.174766 12 6 0 -2.551926 2.085540 1.458850 13 1 0 -2.167701 1.578954 2.345037 14 6 0 -3.395885 1.424201 0.666354 15 1 0 -3.698244 0.406250 0.892670 16 1 0 -3.817883 1.862943 -0.232847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087644 0.000000 3 H 1.085950 1.849463 0.000000 4 C 1.332788 2.116130 2.116781 0.000000 5 H 2.091532 3.073709 2.433041 1.091381 0.000000 6 C 2.520855 2.787888 3.509911 1.503957 2.209170 7 H 2.645485 2.457253 3.728649 2.139416 3.094035 8 H 3.216250 3.532137 4.127184 2.136353 2.554366 9 C 3.592128 3.902346 4.476787 2.528377 2.859992 10 H 3.531000 3.752835 4.346446 2.761740 3.172923 11 H 3.947572 4.505286 4.657919 2.736562 2.623485 12 C 4.921680 5.043570 5.882881 3.899902 4.272291 13 H 5.745234 5.907248 6.646404 4.722695 4.972470 14 C 5.429307 5.386627 6.465576 4.487608 4.992774 15 H 6.502768 6.414093 7.544401 5.572161 6.052067 16 H 5.019622 4.896769 6.075113 4.177469 4.790870 6 7 8 9 10 6 C 0.000000 7 H 1.096314 0.000000 8 H 1.099405 1.762001 0.000000 9 C 1.537599 2.170059 2.156963 0.000000 10 H 2.162728 2.516869 3.063264 1.099681 0.000000 11 H 2.166748 3.074274 2.521734 1.100697 1.743204 12 C 2.580501 2.841701 2.804550 1.506799 2.131995 13 H 3.545415 3.850345 3.816819 2.197325 2.508873 14 C 2.997994 2.950517 2.901966 2.542944 3.243335 15 H 4.083741 3.981619 3.931909 3.521151 4.133852 16 H 2.693721 2.461196 2.412061 2.838831 3.605525 11 12 13 14 15 11 H 0.000000 12 C 2.128850 0.000000 13 H 2.503180 1.090682 0.000000 14 C 3.242614 1.333298 2.085752 0.000000 15 H 4.131866 2.110597 2.413953 1.085755 0.000000 16 H 3.607583 2.124625 3.073961 1.085882 1.844737 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 -2.849991 -0.294323 -0.364451 2 1 0 -2.708077 -1.053986 -1.129788 3 1 0 -3.859686 0.084262 -0.236085 4 6 0 -1.835475 0.144689 0.380096 5 1 0 -2.026816 0.909542 1.134749 6 6 0 -0.409675 -0.320307 0.267131 7 1 0 -0.338734 -1.118016 -0.481555 8 1 0 -0.092516 -0.756315 1.225254 9 6 0 0.553654 0.821989 -0.095317 10 1 0 0.243234 1.262855 -1.053740 11 1 0 0.444358 1.636368 0.637058 12 6 0 2.011501 0.451069 -0.182168 13 1 0 2.675633 1.277178 -0.439189 14 6 0 2.546319 -0.753783 0.017797 15 1 0 3.616395 -0.915107 -0.070380 16 1 0 1.948207 -1.622790 0.275143 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4823029 1.5223649 1.4266288 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 214.0239495892 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= 2.79D-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= 0.999994 0.003335 0.000040 0.000200 Ang= 0.38 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) = -234.626005849 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 0.000032054 0.000036884 -0.000033605 2 1 -0.000004076 -0.000001615 0.000007917 3 1 -0.000005393 -0.000010916 -0.000005553 4 6 0.000014650 0.000011230 0.000044711 5 1 -0.000000532 -0.000007346 -0.000009547 6 6 -0.000038187 -0.000013117 -0.000025054 7 1 0.000000392 -0.000000413 0.000000908 8 1 0.000006180 -0.000038309 0.000012144 9 6 0.000015141 0.000000444 -0.000000426 10 1 -0.000013865 0.000017062 0.000001988 11 1 0.000017177 -0.000005948 0.000006447 12 6 -0.000039292 0.000010002 0.000021351 13 1 0.000019177 0.000006023 -0.000000784 14 6 -0.000020855 -0.000031103 -0.000012455 15 1 0.000011448 0.000010810 -0.000006155 16 1 0.000005980 0.000016310 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044711 RMS 0.000018210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045364 RMS 0.000014581 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.56D-06 DEPred=-3.67D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 4.0363D+00 1.4299D-01 Trust test= 9.72D-01 RLast= 4.77D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00235 0.00343 0.01254 0.01436 Eigenvalues --- 0.02680 0.02701 0.02721 0.03162 0.03599 Eigenvalues --- 0.03940 0.04974 0.05337 0.09073 0.09852 Eigenvalues --- 0.12720 0.13306 0.14303 0.15932 0.16001 Eigenvalues --- 0.16004 0.16032 0.16149 0.20581 0.21702 Eigenvalues --- 0.22001 0.24611 0.28037 0.28360 0.31056 Eigenvalues --- 0.36147 0.37141 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37240 0.37449 0.37782 Eigenvalues --- 0.53959 0.54700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.37413930D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93838 0.06844 -0.00565 0.00310 -0.00428 Iteration 1 RMS(Cart)= 0.00026741 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 -0.00001 -0.00001 -0.00001 -0.00002 2.05533 R2 2.05215 -0.00001 -0.00001 -0.00002 -0.00003 2.05212 R3 2.51860 0.00005 0.00001 0.00007 0.00008 2.51869 R4 2.06241 -0.00001 -0.00001 -0.00002 -0.00003 2.06238 R5 2.84207 0.00004 0.00003 0.00010 0.00012 2.84219 R6 2.07173 0.00000 -0.00002 0.00002 0.00000 2.07173 R7 2.07758 -0.00001 -0.00002 0.00000 -0.00002 2.07755 R8 2.90564 -0.00001 0.00001 -0.00004 -0.00003 2.90561 R9 2.07810 -0.00001 -0.00001 -0.00003 -0.00004 2.07806 R10 2.08002 0.00000 -0.00002 0.00002 -0.00001 2.08001 R11 2.84744 0.00000 0.00005 -0.00003 0.00002 2.84746 R12 2.06109 0.00000 -0.00002 0.00002 0.00000 2.06109 R13 2.51957 0.00002 0.00001 0.00002 0.00004 2.51961 R14 2.05178 -0.00001 -0.00001 -0.00003 -0.00004 2.05174 R15 2.05202 0.00001 -0.00001 0.00001 0.00000 2.05202 A1 2.03531 0.00000 0.00001 0.00002 0.00003 2.03533 A2 2.12215 -0.00001 0.00000 -0.00008 -0.00008 2.12207 A3 2.12572 0.00001 -0.00001 0.00006 0.00005 2.12577 A4 2.07564 0.00000 -0.00001 0.00002 0.00002 2.07566 A5 2.18687 0.00000 -0.00001 0.00000 -0.00001 2.18686 A6 2.02064 0.00000 0.00001 -0.00002 0.00000 2.02064 A7 1.91517 0.00000 -0.00002 0.00000 -0.00002 1.91515 A8 1.90779 0.00003 0.00002 0.00027 0.00029 1.90808 A9 1.96272 -0.00001 -0.00002 -0.00002 -0.00004 1.96268 A10 1.86285 0.00000 -0.00001 -0.00001 -0.00002 1.86283 A11 1.91669 0.00001 0.00001 -0.00003 -0.00002 1.91667 A12 1.89581 -0.00002 0.00001 -0.00020 -0.00019 1.89562 A13 1.90331 0.00000 -0.00002 -0.00004 -0.00006 1.90325 A14 1.90774 0.00003 0.00001 0.00015 0.00017 1.90791 A15 2.02291 -0.00005 0.00000 -0.00014 -0.00013 2.02278 A16 1.82891 -0.00001 0.00001 -0.00014 -0.00012 1.82878 A17 1.89818 0.00003 -0.00003 0.00015 0.00012 1.89830 A18 1.89289 0.00001 0.00003 0.00001 0.00003 1.89292 A19 2.00013 0.00000 0.00005 -0.00008 -0.00004 2.00009 A20 2.21667 -0.00003 -0.00003 -0.00007 -0.00010 2.21658 A21 2.06638 0.00003 -0.00002 0.00015 0.00013 2.06652 A22 2.11463 0.00001 -0.00001 0.00006 0.00005 2.11468 A23 2.13860 -0.00002 0.00000 -0.00014 -0.00013 2.13847 A24 2.02995 0.00001 0.00001 0.00008 0.00008 2.03004 D1 3.13979 0.00000 -0.00011 0.00020 0.00009 3.13988 D2 0.00746 0.00000 -0.00022 0.00011 -0.00012 0.00734 D3 -0.00603 0.00000 -0.00004 0.00005 0.00001 -0.00602 D4 -3.13836 0.00000 -0.00016 -0.00004 -0.00020 -3.13856 D5 -0.05653 0.00001 0.00042 -0.00035 0.00007 -0.05646 D6 -2.09383 -0.00001 0.00043 -0.00050 -0.00007 -2.09390 D7 2.08231 0.00001 0.00041 -0.00042 -0.00001 2.08230 D8 3.09407 0.00000 0.00030 -0.00044 -0.00014 3.09393 D9 1.05676 -0.00001 0.00031 -0.00059 -0.00028 1.05649 D10 -1.05028 0.00000 0.00029 -0.00051 -0.00021 -1.05050 D11 -1.02858 0.00001 0.00019 -0.00044 -0.00025 -1.02882 D12 0.96151 0.00001 0.00020 -0.00054 -0.00034 0.96117 D13 3.10632 0.00000 0.00025 -0.00051 -0.00026 3.10606 D14 1.10940 0.00000 0.00016 -0.00048 -0.00032 1.10908 D15 3.09949 0.00000 0.00017 -0.00059 -0.00041 3.09907 D16 -1.03888 0.00000 0.00022 -0.00055 -0.00033 -1.03922 D17 3.14069 -0.00001 0.00017 -0.00063 -0.00046 3.14023 D18 -1.15241 -0.00001 0.00018 -0.00073 -0.00055 -1.15296 D19 0.99241 -0.00001 0.00022 -0.00070 -0.00047 0.99193 D20 -3.14028 -0.00001 -0.00014 -0.00038 -0.00052 -3.14080 D21 0.00289 0.00000 -0.00003 0.00030 0.00027 0.00317 D22 0.99193 0.00000 -0.00009 -0.00035 -0.00043 0.99150 D23 -2.14808 0.00001 0.00002 0.00034 0.00036 -2.14772 D24 -0.98768 0.00000 -0.00010 -0.00026 -0.00037 -0.98804 D25 2.15550 0.00001 0.00001 0.00042 0.00043 2.15592 D26 3.14121 -0.00001 -0.00007 -0.00060 -0.00066 3.14055 D27 -0.00022 -0.00001 -0.00003 -0.00039 -0.00042 -0.00064 D28 0.00125 0.00000 0.00004 0.00011 0.00015 0.00140 D29 -3.14018 0.00001 0.00009 0.00032 0.00040 -3.13978 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-5.227962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3328 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R5 R(4,6) 1.504 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0994 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5376 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1007 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5068 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3333 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0858 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5902 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7948 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9253 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2986 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7741 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7313 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.3081 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.4557 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7333 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.8185 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6218 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0519 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3055 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.9044 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.7887 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7576 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4547 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.5989 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.0059 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.3951 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1593 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5328 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3078 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8966 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.4273 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3454 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8147 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.2389 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -119.9677 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 119.3075 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 177.2769 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.5481 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.1767 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.9332 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 55.0903 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 177.9792 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.5641 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.5876 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -59.5236 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9483 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -66.0282 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 56.8606 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9248 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.1658 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.8334 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -123.0761 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.5898 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 123.5008 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.9781 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.0128 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0717 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316320 6.138272 -1.045461 2 1 0 -1.029736 5.527600 -1.898643 3 1 0 -0.972174 7.168248 -1.046894 4 6 0 -2.056388 5.646552 -0.052066 5 1 0 -2.317358 6.297672 0.784026 6 6 0 -2.570804 4.235830 0.032358 7 1 0 -2.294398 3.686149 -0.875031 8 1 0 -3.669429 4.251201 0.070830 9 6 0 -2.046453 3.492689 1.272119 10 1 0 -0.947421 3.472333 1.240286 11 1 0 -2.290679 4.073306 2.174766 12 6 0 -2.551926 2.085540 1.458850 13 1 0 -2.167701 1.578954 2.345037 14 6 0 -3.395885 1.424201 0.666354 15 1 0 -3.698244 0.406250 0.892670 16 1 0 -3.817883 1.862943 -0.232847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087644 0.000000 3 H 1.085950 1.849463 0.000000 4 C 1.332788 2.116130 2.116781 0.000000 5 H 2.091532 3.073709 2.433041 1.091381 0.000000 6 C 2.520855 2.787888 3.509911 1.503957 2.209170 7 H 2.645485 2.457253 3.728649 2.139416 3.094035 8 H 3.216250 3.532137 4.127184 2.136353 2.554366 9 C 3.592128 3.902346 4.476787 2.528377 2.859992 10 H 3.531000 3.752835 4.346446 2.761740 3.172923 11 H 3.947572 4.505286 4.657919 2.736562 2.623485 12 C 4.921680 5.043570 5.882881 3.899902 4.272291 13 H 5.745234 5.907248 6.646404 4.722695 4.972470 14 C 5.429307 5.386627 6.465576 4.487608 4.992774 15 H 6.502768 6.414093 7.544401 5.572161 6.052067 16 H 5.019622 4.896769 6.075113 4.177469 4.790870 6 7 8 9 10 6 C 0.000000 7 H 1.096314 0.000000 8 H 1.099405 1.762001 0.000000 9 C 1.537599 2.170059 2.156963 0.000000 10 H 2.162728 2.516869 3.063264 1.099681 0.000000 11 H 2.166748 3.074274 2.521734 1.100697 1.743204 12 C 2.580501 2.841701 2.804550 1.506799 2.131995 13 H 3.545415 3.850345 3.816819 2.197325 2.508873 14 C 2.997994 2.950517 2.901966 2.542944 3.243335 15 H 4.083741 3.981619 3.931909 3.521151 4.133852 16 H 2.693721 2.461196 2.412061 2.838831 3.605525 11 12 13 14 15 11 H 0.000000 12 C 2.128850 0.000000 13 H 2.503180 1.090682 0.000000 14 C 3.242614 1.333298 2.085752 0.000000 15 H 4.131866 2.110597 2.413953 1.085755 0.000000 16 H 3.607583 2.124625 3.073961 1.085882 1.844737 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 -2.849991 -0.294323 -0.364451 2 1 0 -2.708077 -1.053986 -1.129788 3 1 0 -3.859686 0.084262 -0.236085 4 6 0 -1.835475 0.144689 0.380096 5 1 0 -2.026816 0.909542 1.134749 6 6 0 -0.409675 -0.320307 0.267131 7 1 0 -0.338734 -1.118016 -0.481555 8 1 0 -0.092516 -0.756315 1.225254 9 6 0 0.553654 0.821989 -0.095317 10 1 0 0.243234 1.262855 -1.053740 11 1 0 0.444358 1.636368 0.637058 12 6 0 2.011501 0.451069 -0.182168 13 1 0 2.675633 1.277178 -0.439189 14 6 0 2.546319 -0.753783 0.017797 15 1 0 3.616395 -0.915107 -0.070380 16 1 0 1.948207 -1.622790 0.275143 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4823029 1.5223649 1.4266288 ********************************************************************** 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 -- -10.18918 -10.18786 -10.18708 -10.18595 -10.17565 Alpha occ. eigenvalues -- -10.17420 -0.81012 -0.76689 -0.70711 -0.64008 Alpha occ. eigenvalues -- -0.55504 -0.53669 -0.47433 -0.45970 -0.43061 Alpha occ. eigenvalues -- -0.42371 -0.39721 -0.35992 -0.35605 -0.33993 Alpha occ. eigenvalues -- -0.32989 -0.25354 -0.25070 Alpha virt. eigenvalues -- 0.02315 0.02642 0.10517 0.11998 0.12709 Alpha virt. eigenvalues -- 0.13805 0.15048 0.16847 0.18441 0.18976 Alpha virt. eigenvalues -- 0.19809 0.21409 0.23139 0.30282 0.30824 Alpha virt. eigenvalues -- 0.37200 0.37725 0.49209 0.50141 0.52688 Alpha virt. eigenvalues -- 0.54867 0.56077 0.57059 0.61562 0.63262 Alpha virt. eigenvalues -- 0.64934 0.66838 0.67378 0.67832 0.69838 Alpha virt. eigenvalues -- 0.70267 0.75041 0.80487 0.83303 0.83903 Alpha virt. eigenvalues -- 0.85171 0.87197 0.88172 0.89678 0.91118 Alpha virt. eigenvalues -- 0.91942 0.93711 0.96574 1.03061 1.05834 Alpha virt. eigenvalues -- 1.11558 1.15180 1.19455 1.23002 1.32682 Alpha virt. eigenvalues -- 1.35850 1.39272 1.40019 1.47016 1.49018 Alpha virt. eigenvalues -- 1.53733 1.64011 1.70285 1.75200 1.80198 Alpha virt. eigenvalues -- 1.82114 1.83686 1.86835 1.88498 1.91268 Alpha virt. eigenvalues -- 1.96337 1.99584 2.00350 2.03209 2.06589 Alpha virt. eigenvalues -- 2.09990 2.12140 2.14289 2.17167 2.19973 Alpha virt. eigenvalues -- 2.24584 2.26703 2.31308 2.32833 2.38498 Alpha virt. eigenvalues -- 2.40188 2.42158 2.44673 2.49866 2.51499 Alpha virt. eigenvalues -- 2.53700 2.55536 2.58096 2.62375 2.65444 Alpha virt. eigenvalues -- 2.67693 2.70110 2.74206 2.76828 2.80033 Alpha virt. eigenvalues -- 2.81770 2.84143 2.89729 2.90399 3.02604 Alpha virt. eigenvalues -- 3.04863 3.21858 3.26411 3.28750 3.34998 Alpha virt. eigenvalues -- 3.39606 3.43733 3.44406 3.54830 3.67081 Alpha virt. eigenvalues -- 3.67668 4.17920 4.20475 4.34844 4.44953 Alpha virt. eigenvalues -- 4.57256 4.71241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901847 0.381007 0.374011 0.676874 -0.045629 -0.038105 2 H 0.381007 0.607514 -0.045738 -0.034982 0.006300 -0.013044 3 H 0.374011 -0.045738 0.604356 -0.023486 -0.009226 0.004914 4 C 0.676874 -0.034982 -0.023486 4.750995 0.377820 0.390765 5 H -0.045629 0.006300 -0.009226 0.377820 0.640250 -0.055118 6 C -0.038105 -0.013044 0.004914 0.390765 -0.055118 4.923624 7 H -0.007727 0.006731 0.000065 -0.037945 0.005492 0.380188 8 H 0.000926 0.000183 -0.000223 -0.034433 -0.002517 0.375867 9 C -0.001198 0.000219 -0.000087 -0.041615 -0.002856 0.363587 10 H 0.001574 0.000093 -0.000052 0.000329 -0.000185 -0.038548 11 H 0.000120 0.000020 0.000005 -0.002999 0.004381 -0.040415 12 C -0.000037 -0.000008 0.000003 0.003959 0.000009 -0.037054 13 H 0.000000 0.000000 0.000000 -0.000119 0.000001 0.003956 14 C -0.000001 -0.000001 0.000000 0.000429 0.000000 -0.008330 15 H 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.000064 16 H -0.000001 0.000001 0.000000 -0.000037 0.000005 0.005706 7 8 9 10 11 12 1 C -0.007727 0.000926 -0.001198 0.001574 0.000120 -0.000037 2 H 0.006731 0.000183 0.000219 0.000093 0.000020 -0.000008 3 H 0.000065 -0.000223 -0.000087 -0.000052 0.000005 0.000003 4 C -0.037945 -0.034433 -0.041615 0.000329 -0.002999 0.003959 5 H 0.005492 -0.002517 -0.002856 -0.000185 0.004381 0.000009 6 C 0.380188 0.375867 0.363587 -0.038548 -0.040415 -0.037054 7 H 0.625045 -0.039729 -0.035827 -0.006577 0.005952 -0.002165 8 H -0.039729 0.631036 -0.042126 0.006482 -0.006180 -0.002855 9 C -0.035827 -0.042126 4.956580 0.371289 0.372876 0.372325 10 H -0.006577 0.006482 0.371289 0.626577 -0.040511 -0.033577 11 H 0.005952 -0.006180 0.372876 -0.040511 0.636417 -0.034170 12 C -0.002165 -0.002855 0.372325 -0.033577 -0.034170 4.765508 13 H -0.000001 0.000007 -0.048780 -0.001716 -0.001853 0.375210 14 C 0.001913 0.002125 -0.048818 0.000787 0.000968 0.685500 15 H -0.000019 -0.000023 0.005786 -0.000150 -0.000157 -0.023537 16 H 0.001552 0.001637 -0.015190 0.000191 0.000205 -0.034254 13 14 15 16 1 C 0.000000 -0.000001 0.000000 -0.000001 2 H 0.000000 -0.000001 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000119 0.000429 -0.000006 -0.000037 5 H 0.000001 0.000000 0.000000 0.000005 6 C 0.003956 -0.008330 -0.000064 0.005706 7 H -0.000001 0.001913 -0.000019 0.001552 8 H 0.000007 0.002125 -0.000023 0.001637 9 C -0.048780 -0.048818 0.005786 -0.015190 10 H -0.001716 0.000787 -0.000150 0.000191 11 H -0.001853 0.000968 -0.000157 0.000205 12 C 0.375210 0.685500 -0.023537 -0.034254 13 H 0.641432 -0.046223 -0.009896 0.006261 14 C -0.046223 4.897239 0.374043 0.381298 15 H -0.009896 0.374043 0.607232 -0.046048 16 H 0.006261 0.381298 -0.046048 0.604797 Mulliken charges: 1 1 C -0.243662 2 H 0.091705 3 H 0.095459 4 C -0.025550 5 H 0.081274 6 C -0.217928 7 H 0.103053 8 H 0.109823 9 C -0.206166 10 H 0.113995 11 H 0.105341 12 C -0.034854 13 H 0.081721 14 C -0.240928 15 H 0.092839 16 H 0.093877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056498 4 C 0.055724 6 C -0.005052 9 C 0.013171 12 C 0.046866 14 C -0.054212 Electronic spatial extent (au): = 861.0195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0415 Y= 0.3142 Z= 0.0643 Tot= 0.3234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0230 YY= -37.1768 ZZ= -39.1534 XY= -0.0558 XZ= -0.0967 YZ= 0.6711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0947 YY= 0.9410 ZZ= -1.0356 XY= -0.0558 XZ= -0.0967 YZ= 0.6711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5923 YYY= 0.3684 ZZZ= 0.5988 XYY= 3.0863 XXY= 2.1320 XXZ= -2.6034 XZZ= -2.8301 YZZ= 0.6420 YYZ= -0.0008 XYZ= -4.1761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -904.4049 YYYY= -148.4870 ZZZZ= -80.0995 XXXY= -9.9490 XXXZ= -1.0156 YYYX= 0.5501 YYYZ= 1.1348 ZZZX= 0.1946 ZZZY= 0.8835 XXYY= -183.6456 XXZZ= -184.4371 YYZZ= -36.7383 XXYZ= 4.8285 YYXZ= 0.8353 ZZXY= 1.9220 N-N= 2.140239495892D+02 E-N=-9.700701104676D+02 KE= 2.322497959705D+02 1\1\GINC-CX1-1-10-4\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,-1.3163195626,6.138272171,-1.0454613096\H ,-1.0297363875,5.5275999273,-1.898642561\H,-0.9721740729,7.1682476576, -1.0468939816\C,-2.056388263,5.6465519653,-0.052066149\H,-2.3173575536 ,6.2976723862,0.784025577\C,-2.5708041798,4.2358302142,0.0323576903\H, -2.2943976288,3.6861487157,-0.8750306557\H,-3.6694287255,4.2512013827, 0.070830035\C,-2.046452604,3.492689229,1.2721191998\H,-0.9474212246,3. 4723333801,1.2402863849\H,-2.2906788583,4.0733064005,2.1747655973\C,-2 .5519264254,2.0855396532,1.4588495024\H,-2.1677006775,1.578953746,2.34 50367081\C,-3.3958850229,1.4242009858,0.6663544214\H,-3.6982436086,0.4 062495783,0.8926695563\H,-3.8178827951,1.8629426371,-0.2328469157\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-234.6260058\RMSD=6.589e-09\RMSF=1. 821e-05\Dipole=0.0268737,0.0237709,0.1220645\Quadrupole=-0.8203751,0.1 212457,0.6991294,0.3211996,0.1916291,0.2670201\PG=C01 [X(C6H10)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 10 minutes 51.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:13:34 2015.