Entering Link 1 = C:\G09W\l1.exe PID= 4180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\gau3d.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13144 -0.48569 -0.06845 H -0.40926 -1.2691 -0.1666 C -0.67828 0.98601 -0.08652 H -1.34657 1.57232 0.50891 H -0.68546 1.34908 -1.09302 C 0.74704 1.09133 0.48703 H 1.0619 2.11388 0.47447 H 0.75422 0.72827 1.49352 C -2.4449 -0.78858 0.07178 H -3.16708 -0.00518 0.16993 H -2.75976 -1.81113 0.08434 C 1.70888 0.24749 -0.36994 H 2.20619 0.68917 -1.20809 C 1.92542 -1.0545 -0.06253 H 2.5937 -1.64081 -0.65795 H 1.4281 -1.49618 0.77563 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 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(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 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(2,1,3,4) -150.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -30.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 30.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -90.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0001 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131443 -0.485692 -0.068445 2 1 0 -0.409262 -1.269095 -0.166598 3 6 0 -0.678282 0.986014 -0.086523 4 1 0 -1.346569 1.572322 0.508905 5 1 0 -0.685457 1.349078 -1.093019 6 6 0 0.747042 1.091334 0.487029 7 1 0 1.061901 2.113883 0.474468 8 1 0 0.754217 0.728270 1.493524 9 6 0 -2.444898 -0.788580 0.071778 10 1 0 -3.167079 -0.005177 0.169932 11 1 0 -2.759757 -1.811129 0.084337 12 6 0 1.708876 0.247489 -0.369943 13 1 0 2.206193 0.689167 -1.208093 14 6 0 1.925416 -1.054499 -0.062525 15 1 0 2.593703 -1.640807 -0.657954 16 1 0 1.428099 -1.496177 0.775626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.067328 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 3.444314 3.744306 2.148263 2.468846 2.468846 8 H 2.732978 2.845902 2.148263 2.468846 3.024610 9 C 1.355200 2.105120 2.509019 2.640315 3.003658 10 H 2.105120 3.052261 2.691159 2.432624 3.096368 11 H 2.105120 2.425200 3.490808 3.691219 3.959266 12 C 2.948875 2.613022 2.514809 3.444314 2.732978 13 H 3.717379 3.429302 3.109057 4.043534 2.968226 14 C 3.109335 2.346829 3.308098 4.234691 3.695370 15 H 3.944430 3.065518 4.234691 5.216465 4.458877 16 H 2.878332 2.077318 3.367701 4.145553 4.006797 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 3.727598 4.569911 3.815302 0.000000 10 H 4.077159 4.739981 4.203142 1.070000 0.000000 11 H 4.569911 5.492084 4.558768 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.303765 4.912254 13 H 2.272510 2.483995 3.067328 5.045241 5.590449 14 C 2.509019 3.327561 2.640315 4.380456 5.204673 15 H 3.490808 4.210284 3.691219 5.162005 6.045435 16 H 2.691159 3.641061 2.432624 3.999525 4.868841 11 12 13 14 15 11 H 0.000000 12 C 4.940947 0.000000 13 H 5.708110 1.070000 0.000000 14 C 4.748148 1.355200 2.105120 0.000000 15 H 5.407360 2.105120 2.425200 1.070000 0.000000 16 H 4.256198 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172265 -0.407918 -0.081993 2 1 0 -0.510798 -1.248949 -0.076688 3 6 0 -0.604119 1.017752 -0.209565 4 1 0 -1.247009 1.704808 0.299893 5 1 0 -0.543037 1.286156 -1.243552 6 6 0 0.801395 1.068275 0.417792 7 1 0 1.196146 2.058838 0.329154 8 1 0 0.740313 0.799872 1.451779 9 6 0 -2.510009 -0.597307 0.023553 10 1 0 -3.171476 0.243725 0.018250 11 1 0 -2.904760 -1.587870 0.112190 12 6 0 1.726676 0.079429 -0.315446 13 1 0 2.289863 0.403569 -1.165537 14 6 0 1.827623 -1.201293 0.115979 15 1 0 2.470512 -1.888349 -0.393479 16 1 0 1.264437 -1.525433 0.966071 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169757 2.2334483 1.7705371 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9050719603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.595262108 A.U. after 14 cycles Convg = 0.2575D-08 -V/T = 2.0095 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18843 -10.18138 -10.18052 -10.17773 -10.17470 Alpha occ. eigenvalues -- -10.16693 -0.80876 -0.75573 -0.70894 -0.62644 Alpha occ. eigenvalues -- -0.55728 -0.55395 -0.46893 -0.46185 -0.43309 Alpha occ. eigenvalues -- -0.41744 -0.39404 -0.37180 -0.36465 -0.33284 Alpha occ. eigenvalues -- -0.32410 -0.25173 -0.23992 Alpha virt. eigenvalues -- 0.01019 0.02462 0.11828 0.13103 0.13650 Alpha virt. eigenvalues -- 0.14250 0.16482 0.18048 0.18562 0.19561 Alpha virt. eigenvalues -- 0.20594 0.22073 0.24329 0.28032 0.31175 Alpha virt. eigenvalues -- 0.34831 0.35276 0.48977 0.51776 0.53577 Alpha virt. eigenvalues -- 0.54560 0.56771 0.58711 0.60841 0.62633 Alpha virt. eigenvalues -- 0.64482 0.66572 0.67834 0.69663 0.70601 Alpha virt. eigenvalues -- 0.74444 0.75681 0.82506 0.85863 0.87008 Alpha virt. eigenvalues -- 0.87518 0.90921 0.91447 0.93483 0.95338 Alpha virt. eigenvalues -- 0.96635 0.97712 0.98851 1.01141 1.11723 Alpha virt. eigenvalues -- 1.16255 1.18019 1.25619 1.27956 1.34507 Alpha virt. eigenvalues -- 1.40131 1.46714 1.52793 1.61502 1.63486 Alpha virt. eigenvalues -- 1.68608 1.73095 1.81921 1.84132 1.87373 Alpha virt. eigenvalues -- 1.93895 1.97677 1.98980 2.03830 2.07069 Alpha virt. eigenvalues -- 2.12872 2.18369 2.19877 2.23776 2.25117 Alpha virt. eigenvalues -- 2.30445 2.38426 2.39972 2.46757 2.52667 Alpha virt. eigenvalues -- 2.57640 2.62476 2.74382 2.78987 2.83038 Alpha virt. eigenvalues -- 2.85313 4.11697 4.15510 4.20552 4.31370 Alpha virt. eigenvalues -- 4.41384 4.52023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837380 0.366183 0.395029 -0.035861 -0.036437 -0.042007 2 H 0.366183 0.578192 -0.056225 0.004546 0.001871 -0.005203 3 C 0.395029 -0.056225 5.039791 0.369939 0.371742 0.353909 4 H -0.035861 0.004546 0.369939 0.581123 -0.033727 -0.031681 5 H -0.036437 0.001871 0.371742 -0.033727 0.584673 -0.040929 6 C -0.042007 -0.005203 0.353909 -0.031681 -0.040929 5.033943 7 H 0.005124 0.000161 -0.033222 -0.002431 -0.003394 0.363619 8 H -0.003613 0.000229 -0.037654 -0.004047 0.006086 0.378048 9 C 0.662814 -0.043453 -0.038318 -0.006128 -0.003777 0.001992 10 H -0.035827 0.005780 -0.013060 0.005202 0.000657 0.000239 11 H -0.028631 -0.007130 0.005253 0.000080 -0.000198 -0.000181 12 C -0.012996 0.004370 -0.052283 0.005006 -0.004046 0.392680 13 H -0.000406 0.000097 0.001470 -0.000158 0.001809 -0.047878 14 C -0.008250 0.010144 -0.007346 0.000056 0.000205 -0.039212 15 H 0.000167 0.000345 -0.000031 0.000006 0.000005 0.005052 16 H -0.001387 0.000637 0.000496 -0.000109 0.000121 -0.011417 7 8 9 10 11 12 1 C 0.005124 -0.003613 0.662814 -0.035827 -0.028631 -0.012996 2 H 0.000161 0.000229 -0.043453 0.005780 -0.007130 0.004370 3 C -0.033222 -0.037654 -0.038318 -0.013060 0.005253 -0.052283 4 H -0.002431 -0.004047 -0.006128 0.005202 0.000080 0.005006 5 H -0.003394 0.006086 -0.003777 0.000657 -0.000198 -0.004046 6 C 0.363619 0.378048 0.001992 0.000239 -0.000181 0.392680 7 H 0.595370 -0.035148 -0.000121 -0.000009 0.000004 -0.030183 8 H -0.035148 0.576265 0.000620 0.000003 -0.000022 -0.037167 9 C -0.000121 0.000620 5.031378 0.370601 0.367747 0.001063 10 H -0.000009 0.000003 0.370601 0.577122 -0.042922 -0.000020 11 H 0.000004 -0.000022 0.367747 -0.042922 0.571560 0.000008 12 C -0.030183 -0.037167 0.001063 -0.000020 0.000008 4.833894 13 H -0.003900 0.004407 -0.000013 0.000000 0.000000 0.370857 14 C 0.004212 -0.008668 0.000523 -0.000010 0.000043 0.669588 15 H -0.000214 0.000100 -0.000007 0.000000 0.000000 -0.028905 16 H 0.000137 0.005753 0.000101 -0.000004 -0.000006 -0.041273 13 14 15 16 1 C -0.000406 -0.008250 0.000167 -0.001387 2 H 0.000097 0.010144 0.000345 0.000637 3 C 0.001470 -0.007346 -0.000031 0.000496 4 H -0.000158 0.000056 0.000006 -0.000109 5 H 0.001809 0.000205 0.000005 0.000121 6 C -0.047878 -0.039212 0.005052 -0.011417 7 H -0.003900 0.004212 -0.000214 0.000137 8 H 0.004407 -0.008668 0.000100 0.005753 9 C -0.000013 0.000523 -0.000007 0.000101 10 H 0.000000 -0.000010 0.000000 -0.000004 11 H 0.000000 0.000043 0.000000 -0.000006 12 C 0.370857 0.669588 -0.028905 -0.041273 13 H 0.589734 -0.046698 -0.007376 0.005946 14 C -0.046698 5.016517 0.368465 0.373847 15 H -0.007376 0.368465 0.562966 -0.040409 16 H 0.005946 0.373847 -0.040409 0.563156 Mulliken atomic charges: 1 1 C -0.061282 2 H 0.139456 3 C -0.299489 4 H 0.148184 5 H 0.155339 6 C -0.310973 7 H 0.139996 8 H 0.154806 9 C -0.345022 10 H 0.132246 11 H 0.134396 12 C -0.070595 13 H 0.132109 14 C -0.333416 15 H 0.139836 16 H 0.144411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078174 3 C 0.004033 6 C -0.016171 9 C -0.078381 12 C 0.061514 14 C -0.049170 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 721.8059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3462 Y= 0.4358 Z= -0.0945 Tot= 0.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9362 YY= -35.9723 ZZ= -38.8931 XY= -0.5776 XZ= -1.5568 YZ= -0.6486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0024 YY= 1.9616 ZZ= -0.9592 XY= -0.5776 XZ= -1.5568 YZ= -0.6486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9746 YYY= -1.0147 ZZZ= -0.0262 XYY= 0.2754 XXY= 0.3981 XXZ= -4.1246 XZZ= 3.7819 YZZ= 1.6918 YYZ= 0.4578 XYZ= 0.1816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -661.7062 YYYY= -245.8109 ZZZZ= -76.5074 XXXY= -4.2173 XXXZ= -16.1838 YYYX= 0.7179 YYYZ= -0.3376 ZZZX= -1.5202 ZZZY= -1.9253 XXYY= -140.6737 XXZZ= -129.0396 YYZZ= -55.5660 XXYZ= 1.1427 YYXZ= -2.8028 ZZXY= -1.8097 N-N= 2.199050719603D+02 E-N=-9.819944593552D+02 KE= 2.323903393103D+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 -0.045928709 0.022165402 0.004362602 2 1 0.005339908 -0.004359022 -0.003510894 3 6 0.014504686 -0.038357644 0.010376828 4 1 -0.012907715 0.010344921 0.006750613 5 1 -0.000666741 0.008511165 -0.017480696 6 6 0.007709129 -0.013417254 -0.034902395 7 1 0.005716740 0.017723800 0.003148071 8 1 0.000964542 -0.004357442 0.016408292 9 6 0.039594415 0.002996853 -0.003320378 10 1 -0.011843838 0.005676241 0.001596486 11 1 -0.008159829 -0.010144432 0.000390063 12 6 -0.007340388 -0.022446359 0.036193862 13 1 0.003765635 0.007328964 -0.010516820 14 6 0.003584851 0.037107419 -0.014592761 15 1 0.006162900 -0.010719461 -0.004395085 16 1 -0.000495587 -0.008053150 0.009492213 ------------------------------------------------------------------- Cartesian Forces: Max 0.045928709 RMS 0.016569898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036549225 RMS 0.010772620 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=-3.21859249D-02 EMin= 2.36824075D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.28574250 RMS(Int)= 0.01276167 Iteration 2 RMS(Cart)= 0.02146685 RMS(Int)= 0.00117205 Iteration 3 RMS(Cart)= 0.00018108 RMS(Int)= 0.00116752 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00116752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00712 0.00000 0.01697 0.01697 2.03898 R2 2.91018 -0.00944 0.00000 -0.02869 -0.02869 2.88149 R3 2.56096 -0.01880 0.00000 -0.03172 -0.03172 2.52923 R4 2.02201 0.01749 0.00000 0.04170 0.04170 2.06370 R5 2.02201 0.01934 0.00000 0.04611 0.04611 2.06811 R6 2.91018 0.01910 0.00000 0.05805 0.05805 2.96823 R7 2.02201 0.01858 0.00000 0.04431 0.04431 2.06632 R8 2.02201 0.01692 0.00000 0.04034 0.04034 2.06235 R9 2.91018 -0.00722 0.00000 -0.02195 -0.02195 2.88823 R10 2.02201 0.01230 0.00000 0.02932 0.02932 2.05133 R11 2.02201 0.01210 0.00000 0.02885 0.02885 2.05086 R12 2.02201 0.01301 0.00000 0.03103 0.03103 2.05304 R13 2.56096 -0.01829 0.00000 -0.03086 -0.03086 2.53009 R14 2.02201 0.01217 0.00000 0.02902 0.02902 2.05102 R15 2.02201 0.01099 0.00000 0.02621 0.02621 2.04822 A1 2.09440 -0.00656 0.00000 -0.02649 -0.02652 2.06787 A2 2.09440 -0.00421 0.00000 -0.01471 -0.01474 2.07965 A3 2.09440 0.01077 0.00000 0.04120 0.04117 2.13556 A4 1.91063 -0.01352 0.00000 -0.06061 -0.06017 1.85046 A5 1.91063 -0.00808 0.00000 -0.00833 -0.01118 1.89946 A6 1.91063 0.03655 0.00000 0.15205 0.15111 2.06175 A7 1.91063 0.00323 0.00000 -0.02784 -0.02980 1.88084 A8 1.91063 -0.00881 0.00000 -0.03397 -0.03268 1.87795 A9 1.91063 -0.00936 0.00000 -0.02131 -0.02439 1.88624 A10 1.91063 -0.01143 0.00000 -0.06076 -0.05877 1.85187 A11 1.91063 -0.00411 0.00000 0.01287 0.00914 1.91977 A12 1.91063 0.03103 0.00000 0.12949 0.12802 2.03865 A13 1.91063 0.00256 0.00000 -0.02563 -0.02662 1.88401 A14 1.91063 -0.01026 0.00000 -0.05209 -0.04987 1.86076 A15 1.91063 -0.00779 0.00000 -0.00388 -0.00872 1.90191 A16 2.09440 0.00334 0.00000 0.01674 0.01674 2.11114 A17 2.09440 0.00320 0.00000 0.01604 0.01604 2.11044 A18 2.09440 -0.00653 0.00000 -0.03278 -0.03278 2.06161 A19 2.09440 -0.01371 0.00000 -0.05566 -0.05592 2.03848 A20 2.09440 0.02200 0.00000 0.08416 0.08389 2.17829 A21 2.09440 -0.00830 0.00000 -0.02850 -0.02878 2.06561 A22 2.09440 0.00318 0.00000 0.01598 0.01583 2.11022 A23 2.09440 0.00345 0.00000 0.01730 0.01714 2.11154 A24 2.09440 -0.00663 0.00000 -0.03328 -0.03343 2.06096 D1 -2.61799 -0.00572 0.00000 -0.07084 -0.06968 -2.68768 D2 1.57080 0.00355 0.00000 0.00547 0.00574 1.57654 D3 -0.52360 -0.00242 0.00000 -0.05645 -0.05782 -0.58142 D4 0.52360 -0.00503 0.00000 -0.05578 -0.05465 0.46894 D5 -1.57080 0.00424 0.00000 0.02054 0.02077 -1.55003 D6 2.61799 -0.00172 0.00000 -0.04138 -0.04279 2.57520 D7 3.14159 0.00022 0.00000 0.00548 0.00551 -3.13609 D8 0.00000 0.00009 0.00000 0.00329 0.00332 0.00332 D9 0.00000 -0.00047 0.00000 -0.00959 -0.00962 -0.00962 D10 3.14159 -0.00061 0.00000 -0.01178 -0.01181 3.12978 D11 3.14159 0.00554 0.00000 0.07878 0.07843 -3.06316 D12 -1.04720 -0.00083 0.00000 0.01808 0.01749 -1.02971 D13 1.04720 0.00611 0.00000 0.10050 0.10217 1.14936 D14 -1.04720 0.00597 0.00000 0.07687 0.07606 -0.97114 D15 1.04720 -0.00040 0.00000 0.01616 0.01512 1.06232 D16 3.14159 0.00653 0.00000 0.09858 0.09980 -3.04179 D17 1.04720 -0.00120 0.00000 0.00892 0.00829 1.05548 D18 3.14159 -0.00758 0.00000 -0.05179 -0.05265 3.08894 D19 -1.04720 -0.00064 0.00000 0.03063 0.03203 -1.01517 D20 1.57080 -0.00612 0.00000 -0.11946 -0.12043 1.45037 D21 -1.57080 -0.00815 0.00000 -0.16373 -0.16444 -1.73523 D22 -0.52360 -0.00484 0.00000 -0.09245 -0.09189 -0.61549 D23 2.61799 -0.00687 0.00000 -0.13671 -0.13589 2.48210 D24 -2.61799 0.00308 0.00000 -0.02678 -0.02676 -2.64476 D25 0.52360 0.00104 0.00000 -0.07105 -0.07077 0.45283 D26 3.14159 0.00035 0.00000 0.01117 0.01135 -3.13024 D27 0.00000 -0.00169 0.00000 -0.02218 -0.02199 -0.02199 D28 0.00000 -0.00169 0.00000 -0.03310 -0.03328 -0.03328 D29 3.14159 -0.00373 0.00000 -0.06644 -0.06662 3.07497 Item Value Threshold Converged? Maximum Force 0.036549 0.000450 NO RMS Force 0.010773 0.000300 NO Maximum Displacement 1.076765 0.001800 NO RMS Displacement 0.285608 0.001200 NO Predicted change in Energy=-1.967196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400518 -0.513433 -0.092690 2 1 0 -0.793656 -1.391451 -0.250813 3 6 0 -0.720908 0.851524 -0.102031 4 1 0 -1.346978 1.504185 0.510077 5 1 0 -0.729176 1.243262 -1.123883 6 6 0 0.747619 0.951365 0.446257 7 1 0 1.007822 2.013188 0.424880 8 1 0 0.781713 0.617638 1.484769 9 6 0 -2.719113 -0.655917 0.087186 10 1 0 -3.357908 0.207694 0.243596 11 1 0 -3.180126 -1.638364 0.078742 12 6 0 1.830534 0.220028 -0.346463 13 1 0 2.241832 0.739036 -1.207726 14 6 0 2.333208 -0.979066 -0.026998 15 1 0 3.110458 -1.436566 -0.630795 16 1 0 1.997899 -1.506724 0.858392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078981 0.000000 3 C 1.524817 2.249081 0.000000 4 H 2.106414 3.044639 1.092065 0.000000 5 H 2.144771 2.776350 1.094399 1.766236 0.000000 6 C 2.655295 2.889675 1.570720 2.167261 2.175194 7 H 3.528711 3.910684 2.148396 2.410690 2.451248 8 H 2.920588 3.087146 2.197842 2.503460 3.078840 9 C 1.338413 2.088693 2.510181 2.593768 3.005565 10 H 2.112933 3.062204 2.736374 2.407435 3.138891 11 H 2.112312 2.421738 3.504279 3.663618 3.969538 12 C 3.322960 3.080971 2.639771 3.532605 2.864176 13 H 4.009826 3.829993 3.164340 4.051649 3.014658 14 C 3.763222 3.161872 3.561505 4.471996 3.939555 15 H 4.635799 3.922821 4.493808 5.460617 4.708227 16 H 3.666118 3.006061 3.725005 4.513878 4.350722 6 7 8 9 10 6 C 0.000000 7 H 1.093449 0.000000 8 H 1.091350 1.766932 0.000000 9 C 3.838036 4.596543 3.978814 0.000000 10 H 4.177257 4.727819 4.341086 1.085517 0.000000 11 H 4.718998 5.567096 4.771019 1.085267 1.861910 12 C 1.528386 2.118312 2.147448 4.653453 5.221901 13 H 2.239066 2.410735 3.065324 5.313537 5.809109 14 C 2.542563 3.303698 2.691104 5.063933 5.819830 15 H 3.527785 4.175683 3.757448 5.925268 6.731115 16 H 2.788416 3.682115 2.526731 4.854774 5.657020 11 12 13 14 15 11 H 0.000000 12 C 5.361076 0.000000 13 H 6.058437 1.086420 0.000000 14 C 5.553622 1.338867 2.086706 0.000000 15 H 6.333689 2.112665 2.412593 1.085354 0.000000 16 H 5.238046 2.112194 3.061338 1.083869 1.860212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414842 -0.470998 -0.107039 2 1 0 -0.829898 -1.373991 -0.188540 3 6 0 -0.695108 0.871043 -0.184342 4 1 0 -1.319186 1.579827 0.364073 5 1 0 -0.661903 1.194395 -1.229354 6 6 0 0.759083 0.966310 0.401671 7 1 0 1.051145 2.016793 0.319112 8 1 0 0.752914 0.701208 1.460315 9 6 0 -2.741772 -0.564766 0.040653 10 1 0 -3.358998 0.324627 0.120392 11 1 0 -3.231247 -1.532499 0.082040 12 6 0 1.842557 0.154475 -0.307534 13 1 0 2.294043 0.603796 -1.187636 14 6 0 2.299935 -1.034291 0.105027 15 1 0 3.080601 -1.552046 -0.443139 16 1 0 1.923411 -1.492745 1.012122 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4041116 1.7632984 1.5125818 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2730667166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605728948 A.U. after 14 cycles Convg = 0.5518D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002891645 0.011331337 0.003291361 2 1 0.005890715 -0.004732405 -0.002271768 3 6 0.006109351 -0.010120980 0.003580203 4 1 -0.000111624 0.006171572 -0.001208266 5 1 0.000271677 0.002103287 -0.002823180 6 6 0.000350342 -0.006378340 -0.011789511 7 1 -0.000587149 0.003189807 0.003938028 8 1 -0.001703160 -0.000904419 0.003114211 9 6 0.009839946 -0.001905229 -0.000340486 10 1 -0.002941302 -0.000054664 0.001030565 11 1 -0.002551111 0.000223226 -0.000373647 12 6 -0.007802921 -0.003851747 0.008424684 13 1 -0.002400247 0.001117767 -0.004187855 14 6 -0.001817600 0.009478997 -0.002649898 15 1 0.000754254 -0.002043446 0.000997374 16 1 -0.000409526 -0.003624762 0.001268185 ------------------------------------------------------------------- Cartesian Forces: Max 0.011789511 RMS 0.004660920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013606198 RMS 0.003995688 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-02 DEPred=-1.97D-02 R= 5.32D-01 SS= 1.41D+00 RLast= 4.68D-01 DXNew= 5.0454D-01 1.4026D+00 Trust test= 5.32D-01 RLast= 4.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00267 0.01223 0.01253 Eigenvalues --- 0.02680 0.02681 0.02684 0.02707 0.03448 Eigenvalues --- 0.03824 0.05257 0.05400 0.09850 0.10082 Eigenvalues --- 0.13191 0.13343 0.15396 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.20730 0.22005 Eigenvalues --- 0.22094 0.25534 0.27877 0.28519 0.33837 Eigenvalues --- 0.35111 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38558 Eigenvalues --- 0.52956 0.53930 RFO step: Lambda=-3.75784954D-03 EMin= 2.36261090D-03 Quartic linear search produced a step of -0.16861. Iteration 1 RMS(Cart)= 0.11735060 RMS(Int)= 0.00332653 Iteration 2 RMS(Cart)= 0.00537949 RMS(Int)= 0.00019139 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00019130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03898 0.00750 -0.00286 0.02184 0.01898 2.05796 R2 2.88149 -0.00762 0.00484 -0.03065 -0.02581 2.85568 R3 2.52923 -0.00405 0.00535 -0.01632 -0.01097 2.51826 R4 2.06370 0.00308 -0.00703 0.01981 0.01278 2.07649 R5 2.06811 0.00339 -0.00777 0.02188 0.01411 2.08222 R6 2.96823 -0.01324 -0.00979 -0.02024 -0.03003 2.93820 R7 2.06632 0.00288 -0.00747 0.02020 0.01273 2.07905 R8 2.06235 0.00319 -0.00680 0.01963 0.01283 2.07518 R9 2.88823 -0.01078 0.00370 -0.03766 -0.03396 2.85427 R10 2.05133 0.00184 -0.00494 0.01321 0.00827 2.05960 R11 2.05086 0.00088 -0.00486 0.01097 0.00610 2.05696 R12 2.05304 0.00295 -0.00523 0.01620 0.01096 2.06400 R13 2.53009 -0.00406 0.00520 -0.01606 -0.01085 2.51924 R14 2.05102 0.00085 -0.00489 0.01094 0.00605 2.05707 R15 2.04822 0.00293 -0.00442 0.01464 0.01023 2.05844 A1 2.06787 -0.00494 0.00447 -0.02927 -0.02479 2.04308 A2 2.07965 -0.00034 0.00249 -0.00260 -0.00011 2.07954 A3 2.13556 0.00528 -0.00694 0.03180 0.02486 2.16043 A4 1.85046 0.00757 0.01015 0.03286 0.04308 1.89354 A5 1.89946 0.00389 0.00188 -0.00200 -0.00011 1.89935 A6 2.06175 -0.01361 -0.02548 -0.00692 -0.03233 2.02942 A7 1.88084 -0.00296 0.00502 -0.01529 -0.01004 1.87080 A8 1.87795 0.00174 0.00551 -0.00057 0.00507 1.88302 A9 1.88624 0.00385 0.00411 -0.00876 -0.00444 1.88181 A10 1.85187 0.00221 0.00991 -0.00023 0.00960 1.86146 A11 1.91977 0.00186 -0.00154 -0.01111 -0.01232 1.90745 A12 2.03865 -0.01066 -0.02158 -0.00360 -0.02512 2.01353 A13 1.88401 -0.00218 0.00449 -0.00961 -0.00498 1.87903 A14 1.86076 0.00532 0.00841 0.02701 0.03516 1.89592 A15 1.90191 0.00389 0.00147 -0.00181 -0.00005 1.90186 A16 2.11114 0.00176 -0.00282 0.01368 0.01086 2.12199 A17 2.11044 0.00149 -0.00270 0.01211 0.00940 2.11984 A18 2.06161 -0.00325 0.00553 -0.02579 -0.02027 2.04134 A19 2.03848 -0.00178 0.00943 -0.02451 -0.01577 2.02271 A20 2.17829 0.00030 -0.01414 0.02666 0.01182 2.19010 A21 2.06561 0.00153 0.00485 0.00026 0.00441 2.07003 A22 2.11022 0.00156 -0.00267 0.01262 0.00984 2.12006 A23 2.11154 0.00149 -0.00289 0.01265 0.00965 2.12119 A24 2.06096 -0.00302 0.00564 -0.02456 -0.01904 2.04193 D1 -2.68768 0.00005 0.01175 -0.09302 -0.08128 -2.76895 D2 1.57654 -0.00231 -0.00097 -0.09127 -0.09230 1.48424 D3 -0.58142 -0.00053 0.00975 -0.07225 -0.06243 -0.64385 D4 0.46894 0.00018 0.00922 -0.08793 -0.07872 0.39022 D5 -1.55003 -0.00217 -0.00350 -0.08618 -0.08975 -1.63977 D6 2.57520 -0.00040 0.00722 -0.06716 -0.05988 2.51533 D7 -3.13609 -0.00045 -0.00093 -0.01199 -0.01291 3.13419 D8 0.00332 -0.00057 -0.00056 -0.01530 -0.01585 -0.01253 D9 -0.00962 -0.00062 0.00162 -0.01733 -0.01571 -0.02533 D10 3.12978 -0.00074 0.00199 -0.02064 -0.01865 3.11113 D11 -3.06316 -0.00059 -0.01322 -0.05631 -0.06938 -3.13255 D12 -1.02971 -0.00101 -0.00295 -0.07334 -0.07624 -1.10595 D13 1.14936 -0.00253 -0.01723 -0.08836 -0.10566 1.04370 D14 -0.97114 0.00163 -0.01282 -0.01809 -0.03076 -1.00190 D15 1.06232 0.00122 -0.00255 -0.03513 -0.03762 1.02470 D16 -3.04179 -0.00031 -0.01683 -0.05014 -0.06704 -3.10883 D17 1.05548 0.00105 -0.00140 -0.04078 -0.04216 1.01333 D18 3.08894 0.00064 0.00888 -0.05782 -0.04901 3.03992 D19 -1.01517 -0.00089 -0.00540 -0.07283 -0.07844 -1.09361 D20 1.45037 -0.00056 0.02031 -0.03370 -0.01316 1.43720 D21 -1.73523 0.00058 0.02773 0.03202 0.05963 -1.67561 D22 -0.61549 -0.00077 0.01549 -0.05107 -0.03540 -0.65089 D23 2.48210 0.00038 0.02291 0.01465 0.03739 2.51949 D24 -2.64476 -0.00299 0.00451 -0.05325 -0.04862 -2.69337 D25 0.45283 -0.00184 0.01193 0.01247 0.02417 0.47700 D26 -3.13024 -0.00043 -0.00191 -0.03053 -0.03269 3.12025 D27 -0.02199 0.00057 0.00371 -0.00558 -0.00212 -0.02411 D28 -0.03328 0.00066 0.00561 0.03557 0.04144 0.00815 D29 3.07497 0.00166 0.01123 0.06053 0.07201 -3.13621 Item Value Threshold Converged? Maximum Force 0.013606 0.000450 NO RMS Force 0.003996 0.000300 NO Maximum Displacement 0.330233 0.001800 NO RMS Displacement 0.120080 0.001200 NO Predicted change in Energy=-2.127664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318828 -0.470918 -0.137724 2 1 0 -0.659426 -1.299595 -0.391606 3 6 0 -0.705997 0.910001 -0.104519 4 1 0 -1.342019 1.558781 0.513531 5 1 0 -0.710881 1.325774 -1.124916 6 6 0 0.746785 1.005420 0.441201 7 1 0 1.028454 2.068283 0.403862 8 1 0 0.759918 0.694086 1.494201 9 6 0 -2.606013 -0.716401 0.104621 10 1 0 -3.299449 0.081877 0.368754 11 1 0 -3.013590 -1.723826 0.042981 12 6 0 1.777762 0.206049 -0.320010 13 1 0 2.177207 0.677596 -1.220586 14 6 0 2.201669 -1.016146 0.002117 15 1 0 2.935706 -1.541724 -0.606082 16 1 0 1.831403 -1.532860 0.886674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089024 0.000000 3 C 1.511159 2.228655 0.000000 4 H 2.131748 3.074983 1.098830 0.000000 5 H 2.138283 2.726345 1.101863 1.771197 0.000000 6 C 2.604128 2.825614 1.554828 2.162069 2.163363 7 H 3.500084 3.850235 2.146715 2.427089 2.431824 8 H 2.888183 3.089591 2.179778 2.475389 3.069537 9 C 1.332606 2.091783 2.509778 2.634643 3.045286 10 H 2.117773 3.075115 2.763290 2.456367 3.237131 11 H 2.115337 2.431239 3.504824 3.713634 3.995812 12 C 3.174962 2.865655 2.590568 3.501101 2.845172 13 H 3.835874 3.555696 3.100400 4.021020 2.961476 14 C 3.565210 2.901935 3.489403 4.410161 3.903555 15 H 4.412147 3.609654 4.418656 5.400518 4.667904 16 H 3.478658 2.809384 3.659020 4.446131 4.322209 6 7 8 9 10 6 C 0.000000 7 H 1.100186 0.000000 8 H 1.098140 1.774646 0.000000 9 C 3.784073 4.588394 3.905112 0.000000 10 H 4.150927 4.762120 4.256747 1.089894 0.000000 11 H 4.663452 5.554138 4.710807 1.088496 1.856989 12 C 1.510414 2.133862 2.136714 4.499856 5.125221 13 H 2.217005 2.427442 3.062523 5.155443 5.733641 14 C 2.529073 3.324385 2.688839 4.818107 5.621599 15 H 3.517971 4.205918 3.760863 5.647734 6.516406 16 H 2.796016 3.721030 2.544888 4.579178 5.403819 11 12 13 14 15 11 H 0.000000 12 C 5.178150 0.000000 13 H 5.857286 1.092222 0.000000 14 C 5.263212 1.333125 2.089105 0.000000 15 H 5.987367 2.115983 2.424524 1.088553 0.000000 16 H 4.921609 2.117254 3.073473 1.089280 1.856848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336625 -0.429818 -0.150916 2 1 0 -0.701097 -1.295835 -0.330056 3 6 0 -0.675350 0.928366 -0.191597 4 1 0 -1.303731 1.638704 0.363364 5 1 0 -0.638003 1.274452 -1.237031 6 6 0 0.764876 1.010395 0.388498 7 1 0 1.085699 2.058045 0.288945 8 1 0 0.738679 0.770361 1.459763 9 6 0 -2.637846 -0.614130 0.069741 10 1 0 -3.308747 0.223432 0.260134 11 1 0 -3.079807 -1.608842 0.063246 12 6 0 1.786181 0.126711 -0.287807 13 1 0 2.226274 0.522603 -1.205706 14 6 0 2.156871 -1.084858 0.126815 15 1 0 2.887362 -1.675046 -0.423647 16 1 0 1.744721 -1.527867 1.032578 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9012411 1.9176504 1.6011749 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6327176553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751812. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608348645 A.U. after 12 cycles Convg = 0.6090D-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 0.002372985 0.002458306 0.001737431 2 1 0.000833613 0.000648523 -0.001529574 3 6 0.001576104 -0.001463421 -0.001279630 4 1 0.000475857 0.001284115 -0.002902223 5 1 -0.000317087 0.000269693 0.000651318 6 6 0.000367342 -0.001628207 0.001398183 7 1 0.000124966 -0.001560168 0.002783978 8 1 -0.001150999 0.000747354 -0.000323777 9 6 -0.001034945 -0.001557845 0.001082076 10 1 -0.000152683 -0.001270100 -0.000077020 11 1 -0.000437667 0.001352904 0.000283733 12 6 -0.003566724 0.002297465 -0.003185599 13 1 -0.000721526 -0.000591888 -0.000166672 14 6 0.001274859 -0.000913934 0.000491520 15 1 -0.000780670 -0.000058783 0.001264454 16 1 0.001136576 -0.000014014 -0.000228196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566724 RMS 0.001413879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005482123 RMS 0.001435109 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-03 DEPred=-2.13D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 3.26D-01 DXNew= 8.4853D-01 9.7913D-01 Trust test= 1.23D+00 RLast= 3.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00244 0.00269 0.01239 0.01317 Eigenvalues --- 0.02677 0.02681 0.02685 0.02772 0.03608 Eigenvalues --- 0.03931 0.05285 0.05440 0.09582 0.09842 Eigenvalues --- 0.13006 0.13167 0.14843 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16071 0.20086 0.22029 Eigenvalues --- 0.22057 0.23312 0.27917 0.28554 0.29499 Eigenvalues --- 0.36969 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.38042 Eigenvalues --- 0.53927 0.54801 RFO step: Lambda=-3.06532412D-03 EMin= 2.28778466D-03 Quartic linear search produced a step of 0.20370. Iteration 1 RMS(Cart)= 0.10489106 RMS(Int)= 0.00583488 Iteration 2 RMS(Cart)= 0.00933380 RMS(Int)= 0.00011544 Iteration 3 RMS(Cart)= 0.00005592 RMS(Int)= 0.00011039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 0.00037 0.00387 -0.00225 0.00162 2.05957 R2 2.85568 -0.00218 -0.00526 -0.00354 -0.00880 2.84688 R3 2.51826 0.00208 -0.00224 0.00862 0.00638 2.52464 R4 2.07649 -0.00115 0.00260 -0.00894 -0.00633 2.07015 R5 2.08222 -0.00050 0.00287 -0.00750 -0.00463 2.07759 R6 2.93820 -0.00249 -0.00612 -0.01339 -0.01951 2.91869 R7 2.07905 -0.00157 0.00259 -0.01050 -0.00790 2.07115 R8 2.07518 -0.00054 0.00261 -0.00691 -0.00430 2.07089 R9 2.85427 -0.00127 -0.00692 0.00014 -0.00678 2.84749 R10 2.05960 -0.00085 0.00168 -0.00634 -0.00466 2.05494 R11 2.05696 -0.00111 0.00124 -0.00691 -0.00567 2.05129 R12 2.06400 -0.00038 0.00223 -0.00532 -0.00308 2.06092 R13 2.51924 0.00180 -0.00221 0.00793 0.00572 2.52496 R14 2.05707 -0.00120 0.00123 -0.00722 -0.00599 2.05108 R15 2.05844 -0.00056 0.00208 -0.00531 -0.00323 2.05521 A1 2.04308 -0.00246 -0.00505 -0.01014 -0.01519 2.02789 A2 2.07954 0.00000 -0.00002 0.00381 0.00379 2.08333 A3 2.16043 0.00247 0.00506 0.00631 0.01138 2.17181 A4 1.89354 0.00237 0.00877 0.01834 0.02719 1.92073 A5 1.89935 0.00162 -0.00002 0.01037 0.01020 1.90954 A6 2.02942 -0.00548 -0.00658 -0.03934 -0.04579 1.98363 A7 1.87080 -0.00173 -0.00204 -0.01169 -0.01395 1.85684 A8 1.88302 0.00131 0.00103 0.00862 0.00997 1.89299 A9 1.88181 0.00206 -0.00090 0.01485 0.01386 1.89566 A10 1.86146 0.00160 0.00195 0.01219 0.01436 1.87583 A11 1.90745 0.00082 -0.00251 0.00340 0.00092 1.90837 A12 2.01353 -0.00459 -0.00512 -0.03301 -0.03806 1.97547 A13 1.87903 -0.00146 -0.00101 -0.01050 -0.01168 1.86735 A14 1.89592 0.00132 0.00716 0.00877 0.01602 1.91194 A15 1.90186 0.00239 -0.00001 0.01972 0.01943 1.92129 A16 2.12199 0.00066 0.00221 0.00194 0.00415 2.12614 A17 2.11984 0.00064 0.00192 0.00204 0.00395 2.12379 A18 2.04134 -0.00130 -0.00413 -0.00396 -0.00809 2.03325 A19 2.02271 0.00038 -0.00321 0.00955 0.00613 2.02884 A20 2.19010 -0.00061 0.00241 -0.01277 -0.01058 2.17953 A21 2.07003 0.00024 0.00090 0.00408 0.00477 2.07480 A22 2.12006 0.00070 0.00200 0.00240 0.00432 2.12438 A23 2.12119 0.00039 0.00197 0.00010 0.00198 2.12317 A24 2.04193 -0.00109 -0.00388 -0.00256 -0.00652 2.03540 D1 -2.76895 -0.00073 -0.01656 -0.14188 -0.15822 -2.92717 D2 1.48424 -0.00084 -0.01880 -0.14363 -0.16248 1.32175 D3 -0.64385 -0.00096 -0.01272 -0.14359 -0.15646 -0.80031 D4 0.39022 -0.00069 -0.01604 -0.14069 -0.15652 0.23371 D5 -1.63977 -0.00081 -0.01828 -0.14244 -0.16078 -1.80055 D6 2.51533 -0.00092 -0.01220 -0.14240 -0.15476 2.36056 D7 3.13419 -0.00004 -0.00263 0.00027 -0.00236 3.13183 D8 -0.01253 0.00002 -0.00323 0.00319 -0.00004 -0.01257 D9 -0.02533 -0.00010 -0.00320 -0.00108 -0.00428 -0.02962 D10 3.11113 -0.00004 -0.00380 0.00184 -0.00196 3.10916 D11 -3.13255 0.00028 -0.01413 0.07588 0.06172 -3.07082 D12 -1.10595 -0.00016 -0.01553 0.07181 0.05619 -1.04976 D13 1.04370 0.00032 -0.02152 0.07661 0.05518 1.09889 D14 -1.00190 0.00064 -0.00627 0.07954 0.07326 -0.92864 D15 1.02470 0.00020 -0.00766 0.07547 0.06773 1.09243 D16 -3.10883 0.00068 -0.01366 0.08027 0.06672 -3.04211 D17 1.01333 0.00034 -0.00859 0.07786 0.06926 1.08258 D18 3.03992 -0.00010 -0.00998 0.07379 0.06373 3.10365 D19 -1.09361 0.00038 -0.01598 0.07859 0.06272 -1.03089 D20 1.43720 -0.00074 -0.00268 -0.18864 -0.19127 1.24593 D21 -1.67561 -0.00112 0.01215 -0.22447 -0.21234 -1.88795 D22 -0.65089 -0.00076 -0.00721 -0.18909 -0.19613 -0.84702 D23 2.51949 -0.00114 0.00762 -0.22493 -0.21721 2.30228 D24 -2.69337 -0.00107 -0.00990 -0.19237 -0.20239 -2.89576 D25 0.47700 -0.00146 0.00492 -0.22820 -0.22347 0.25354 D26 3.12025 0.00027 -0.00666 0.02190 0.01519 3.13544 D27 -0.02411 -0.00042 -0.00043 -0.00518 -0.00566 -0.02977 D28 0.00815 -0.00012 0.00844 -0.01489 -0.00641 0.00174 D29 -3.13621 -0.00082 0.01467 -0.04198 -0.02726 3.11972 Item Value Threshold Converged? Maximum Force 0.005482 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.344225 0.001800 NO RMS Displacement 0.108138 0.001200 NO Predicted change in Energy=-2.318152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321302 -0.431027 -0.207490 2 1 0 -0.680519 -1.232948 -0.573761 3 6 0 -0.703690 0.942046 -0.154786 4 1 0 -1.342827 1.619461 0.422004 5 1 0 -0.649124 1.357364 -1.171274 6 6 0 0.712039 0.961434 0.462329 7 1 0 1.032452 2.008067 0.518184 8 1 0 0.664899 0.585643 1.490667 9 6 0 -2.581614 -0.706349 0.139881 10 1 0 -3.252648 0.061023 0.518505 11 1 0 -2.990110 -1.708565 0.056229 12 6 0 1.716723 0.168385 -0.332787 13 1 0 2.021488 0.596365 -1.288476 14 6 0 2.238659 -1.001845 0.045955 15 1 0 2.956321 -1.533034 -0.571186 16 1 0 1.981953 -1.459621 0.998506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089878 0.000000 3 C 1.506504 2.215102 0.000000 4 H 2.145046 3.092965 1.095479 0.000000 5 H 2.139870 2.658519 1.099415 1.757399 0.000000 6 C 2.553837 2.797859 1.544504 2.158031 2.162910 7 H 3.466402 3.825021 2.145571 2.408779 2.470906 8 H 2.803989 3.062562 2.169694 2.498356 3.067269 9 C 1.335984 2.097797 2.516076 2.650203 3.116498 10 H 2.121150 3.079489 2.779696 2.466871 3.363657 11 H 2.118153 2.440760 3.506849 3.731365 4.048074 12 C 3.099127 2.787215 2.547279 3.469319 2.777402 13 H 3.660371 3.340366 2.971758 3.910382 2.779393 14 C 3.614332 2.993168 3.532199 4.454178 3.922602 15 H 4.432240 3.649200 4.437915 5.422852 4.659800 16 H 3.663868 3.100349 3.782957 4.568070 4.423338 6 7 8 9 10 6 C 0.000000 7 H 1.096004 0.000000 8 H 1.095865 1.761848 0.000000 9 C 3.705890 4.535708 3.746160 0.000000 10 H 4.066034 4.706704 4.070319 1.087429 0.000000 11 H 4.582545 5.496159 4.547537 1.085497 1.847720 12 C 1.506827 2.139347 2.146025 4.411833 5.042903 13 H 2.216585 2.497020 3.092586 4.992577 5.600739 14 C 2.521588 3.276813 2.661585 4.830235 5.613149 15 H 3.511030 4.174613 3.740407 5.644266 6.502287 16 H 2.785979 3.627275 2.481927 4.704338 5.472093 11 12 13 14 15 11 H 0.000000 12 C 5.082179 0.000000 13 H 5.677768 1.090591 0.000000 14 C 5.276323 1.336152 2.093357 0.000000 15 H 5.982014 2.118552 2.433672 1.085386 0.000000 16 H 5.066682 2.119692 3.075537 1.087571 1.848976 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325710 -0.418925 -0.216373 2 1 0 -0.690412 -1.247582 -0.528719 3 6 0 -0.687594 0.945755 -0.218975 4 1 0 -1.327504 1.660583 0.309807 5 1 0 -0.605785 1.308839 -1.253475 6 6 0 0.715420 0.975000 0.426153 7 1 0 1.051194 2.018250 0.436654 8 1 0 0.641420 0.651872 1.470678 9 6 0 -2.597035 -0.657804 0.117582 10 1 0 -3.263373 0.137417 0.443341 11 1 0 -3.019592 -1.656782 0.075256 12 6 0 1.723361 0.128350 -0.307173 13 1 0 2.054251 0.503412 -1.276312 14 6 0 2.218857 -1.029075 0.140210 15 1 0 2.940405 -1.601060 -0.434476 16 1 0 1.935602 -1.434761 1.108712 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9145625 1.9300564 1.6300611 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4014606473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751812. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610439219 A.U. after 13 cycles Convg = 0.3838D-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 -0.004821930 0.001374857 0.000264370 2 1 -0.000157237 0.000555787 -0.000568267 3 6 -0.000539040 -0.001894705 0.000499958 4 1 -0.001950634 0.000367514 -0.000360654 5 1 0.000625230 0.000072857 -0.001328635 6 6 0.001541839 -0.001031896 -0.001306585 7 1 0.001689792 0.001560864 0.000697645 8 1 0.000010526 -0.000973331 0.000377671 9 6 0.003641104 -0.000044912 -0.000187239 10 1 -0.000570785 0.000586386 0.000036781 11 1 -0.000424569 -0.001019062 0.000382747 12 6 0.001530376 -0.001714545 0.003593858 13 1 -0.001089398 0.000021141 -0.001127984 14 6 0.000392445 0.003364777 -0.000609961 15 1 0.000579131 -0.000826582 -0.000570622 16 1 -0.000456850 -0.000399150 0.000206917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821930 RMS 0.001427691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004351651 RMS 0.001048141 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.09D-03 DEPred=-2.32D-03 R= 9.02D-01 SS= 1.41D+00 RLast= 6.74D-01 DXNew= 1.4270D+00 2.0216D+00 Trust test= 9.02D-01 RLast= 6.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776698 trying DSYEV. Eigenvalues --- 0.00219 0.00249 0.00284 0.01260 0.01346 Eigenvalues --- 0.02681 0.02683 0.02708 0.02833 0.03815 Eigenvalues --- 0.04083 0.05314 0.05401 0.09295 0.09550 Eigenvalues --- 0.12723 0.13027 0.14391 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16088 0.19590 0.21964 Eigenvalues --- 0.22033 0.24822 0.27911 0.28736 0.31922 Eigenvalues --- 0.36999 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37567 0.39555 Eigenvalues --- 0.53927 0.56230 RFO step: Lambda=-1.04210057D-03 EMin= 2.19140044D-03 Quartic linear search produced a step of 0.32686. Iteration 1 RMS(Cart)= 0.09031852 RMS(Int)= 0.00308123 Iteration 2 RMS(Cart)= 0.00503253 RMS(Int)= 0.00006073 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00006026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 -0.00031 0.00053 -0.00143 -0.00091 2.05867 R2 2.84688 -0.00037 -0.00288 0.00013 -0.00275 2.84413 R3 2.52464 -0.00234 0.00209 -0.00465 -0.00256 2.52209 R4 2.07015 0.00118 -0.00207 0.00259 0.00052 2.07067 R5 2.07759 0.00129 -0.00151 0.00254 0.00103 2.07862 R6 2.91869 0.00435 -0.00638 0.01597 0.00959 2.92828 R7 2.07115 0.00202 -0.00258 0.00539 0.00281 2.07396 R8 2.07089 0.00069 -0.00140 0.00083 -0.00058 2.07031 R9 2.84749 -0.00038 -0.00222 -0.00096 -0.00317 2.84432 R10 2.05494 0.00078 -0.00152 0.00165 0.00013 2.05508 R11 2.05129 0.00107 -0.00185 0.00267 0.00081 2.05211 R12 2.06092 0.00069 -0.00101 0.00120 0.00019 2.06111 R13 2.52496 -0.00195 0.00187 -0.00372 -0.00186 2.52311 R14 2.05108 0.00111 -0.00196 0.00283 0.00087 2.05196 R15 2.05521 0.00046 -0.00106 0.00070 -0.00035 2.05486 A1 2.02789 -0.00100 -0.00497 -0.00364 -0.00877 2.01912 A2 2.08333 -0.00035 0.00124 -0.00056 0.00051 2.08384 A3 2.17181 0.00136 0.00372 0.00476 0.00832 2.18013 A4 1.92073 -0.00183 0.00889 -0.01336 -0.00443 1.91630 A5 1.90954 -0.00036 0.00333 -0.00216 0.00114 1.91069 A6 1.98363 0.00228 -0.01497 0.00714 -0.00777 1.97585 A7 1.85684 0.00022 -0.00456 0.00250 -0.00215 1.85470 A8 1.89299 0.00048 0.00326 0.01001 0.01334 1.90633 A9 1.89566 -0.00090 0.00453 -0.00422 0.00028 1.89594 A10 1.87583 0.00001 0.00469 0.00723 0.01197 1.88780 A11 1.90837 -0.00040 0.00030 -0.00017 0.00015 1.90852 A12 1.97547 0.00233 -0.01244 0.00832 -0.00408 1.97139 A13 1.86735 0.00025 -0.00382 0.00265 -0.00124 1.86610 A14 1.91194 -0.00149 0.00524 -0.01039 -0.00512 1.90682 A15 1.92129 -0.00080 0.00635 -0.00758 -0.00130 1.91999 A16 2.12614 -0.00009 0.00136 -0.00190 -0.00055 2.12558 A17 2.12379 0.00023 0.00129 0.00054 0.00183 2.12562 A18 2.03325 -0.00013 -0.00265 0.00137 -0.00128 2.03197 A19 2.02884 -0.00138 0.00200 -0.00646 -0.00457 2.02426 A20 2.17953 0.00173 -0.00346 0.00573 0.00216 2.18168 A21 2.07480 -0.00035 0.00156 0.00052 0.00196 2.07675 A22 2.12438 0.00034 0.00141 0.00157 0.00285 2.12724 A23 2.12317 -0.00017 0.00065 -0.00219 -0.00167 2.12150 A24 2.03540 -0.00015 -0.00213 0.00130 -0.00097 2.03444 D1 -2.92717 -0.00095 -0.05172 -0.09792 -0.14962 -3.07679 D2 1.32175 0.00005 -0.05311 -0.09198 -0.14514 1.17661 D3 -0.80031 -0.00009 -0.05114 -0.08984 -0.14105 -0.94136 D4 0.23371 -0.00129 -0.05116 -0.13239 -0.18347 0.05023 D5 -1.80055 -0.00029 -0.05255 -0.12646 -0.17899 -1.97955 D6 2.36056 -0.00043 -0.05059 -0.12431 -0.17491 2.18566 D7 3.13183 0.00005 -0.00077 -0.00788 -0.00870 3.12314 D8 -0.01257 0.00021 -0.00001 -0.00110 -0.00116 -0.01373 D9 -0.02962 0.00039 -0.00140 0.02759 0.02623 -0.00339 D10 3.10916 0.00055 -0.00064 0.03437 0.03377 -3.14025 D11 -3.07082 0.00039 0.02017 0.03621 0.05637 -3.01445 D12 -1.04976 0.00049 0.01837 0.04317 0.06153 -0.98823 D13 1.09889 0.00079 0.01804 0.03905 0.05712 1.15601 D14 -0.92864 -0.00006 0.02395 0.03124 0.05515 -0.87348 D15 1.09243 0.00004 0.02214 0.03820 0.06031 1.15274 D16 -3.04211 0.00033 0.02181 0.03408 0.05590 -2.98621 D17 1.08258 -0.00002 0.02264 0.03726 0.05990 1.14248 D18 3.10365 0.00008 0.02083 0.04422 0.06505 -3.11449 D19 -1.03089 0.00037 0.02050 0.04010 0.06064 -0.97025 D20 1.24593 -0.00069 -0.06252 -0.08429 -0.14678 1.09916 D21 -1.88795 -0.00053 -0.06941 -0.05104 -0.12045 -2.00840 D22 -0.84702 -0.00120 -0.06411 -0.09167 -0.15572 -1.00274 D23 2.30228 -0.00104 -0.07100 -0.05842 -0.12940 2.17289 D24 -2.89576 -0.00015 -0.06615 -0.08424 -0.15043 -3.04619 D25 0.25354 0.00001 -0.07304 -0.05099 -0.12410 0.12944 D26 3.13544 -0.00029 0.00497 -0.02463 -0.01969 3.11575 D27 -0.02977 0.00031 -0.00185 0.01092 0.00904 -0.02073 D28 0.00174 -0.00011 -0.00209 0.00946 0.00739 0.00913 D29 3.11972 0.00048 -0.00891 0.04501 0.03612 -3.12734 Item Value Threshold Converged? Maximum Force 0.004352 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.323071 0.001800 NO RMS Displacement 0.090039 0.001200 NO Predicted change in Energy=-7.913253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359683 -0.403515 -0.282510 2 1 0 -0.764947 -1.190559 -0.744723 3 6 0 -0.706045 0.950190 -0.208919 4 1 0 -1.357405 1.648046 0.329041 5 1 0 -0.590248 1.357181 -1.224233 6 6 0 0.684586 0.920506 0.474064 7 1 0 1.025199 1.955963 0.601728 8 1 0 0.587257 0.490900 1.477167 9 6 0 -2.576824 -0.690403 0.183861 10 1 0 -3.196802 0.060928 0.667374 11 1 0 -2.999386 -1.687606 0.104713 12 6 0 1.710743 0.154443 -0.316900 13 1 0 1.953292 0.556840 -1.301205 14 6 0 2.298588 -0.975703 0.082958 15 1 0 3.016699 -1.500198 -0.540169 16 1 0 2.077677 -1.420612 1.050253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089399 0.000000 3 C 1.505050 2.207570 0.000000 4 H 2.140771 3.092192 1.095752 0.000000 5 H 2.139841 2.598351 1.099960 1.756642 0.000000 6 C 2.550387 2.836051 1.549581 2.172573 2.167971 7 H 3.469392 3.862403 2.160078 2.417845 2.510447 8 H 2.772547 3.097186 2.174043 2.537497 3.071567 9 C 1.334630 2.096502 2.519054 2.641288 3.181479 10 H 2.119668 3.078012 2.786134 2.452915 3.471681 11 H 2.118362 2.441580 3.509380 3.724648 4.103751 12 C 3.120900 2.849755 2.546711 3.472984 2.750343 13 H 3.596641 3.279009 2.901704 3.848265 2.667596 14 C 3.720742 3.180640 3.580793 4.506761 3.936556 15 H 4.519051 3.799811 4.469111 5.458915 4.652163 16 H 3.824421 3.369774 3.867212 4.662253 4.472946 6 7 8 9 10 6 C 0.000000 7 H 1.097491 0.000000 8 H 1.095560 1.761987 0.000000 9 C 3.649115 4.489146 3.616562 0.000000 10 H 3.980128 4.628257 3.893551 1.087500 0.000000 11 H 4.528833 5.451597 4.415148 1.085927 1.847412 12 C 1.505149 2.135256 2.143386 4.398608 5.006150 13 H 2.212113 2.537726 3.096733 4.927777 5.535766 14 C 2.520630 3.238102 2.650169 4.884795 5.622763 15 H 3.511015 4.149102 3.733136 5.698024 6.519422 16 H 2.784517 3.565129 2.461197 4.790430 5.491966 11 12 13 14 15 11 H 0.000000 12 C 5.075058 0.000000 13 H 5.616331 1.090692 0.000000 14 C 5.345635 1.335170 2.093758 0.000000 15 H 6.053451 2.119719 2.437502 1.085848 0.000000 16 H 5.171258 2.117675 3.074922 1.087384 1.848658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358617 -0.405446 -0.291420 2 1 0 -0.760902 -1.206923 -0.724041 3 6 0 -0.700076 0.947068 -0.244473 4 1 0 -1.355878 1.661634 0.265421 5 1 0 -0.568109 1.326424 -1.268478 6 6 0 0.680602 0.929912 0.458831 7 1 0 1.023973 1.967005 0.563809 8 1 0 0.567173 0.527549 1.471496 9 6 0 -2.583501 -0.674871 0.164988 10 1 0 -3.206917 0.091575 0.619487 11 1 0 -3.009329 -1.672100 0.106320 12 6 0 1.714437 0.138907 -0.296793 13 1 0 1.972683 0.513980 -1.287872 14 6 0 2.291534 -0.982581 0.141276 15 1 0 3.016056 -1.526388 -0.457396 16 1 0 2.054977 -1.400692 1.116791 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056507 1.8920682 1.6251446 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0991299092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611205274 A.U. after 12 cycles Convg = 0.5457D-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 -0.001536470 0.000759311 0.000842365 2 1 -0.000178179 -0.000404995 -0.000639164 3 6 -0.000422472 -0.000643572 0.000502771 4 1 -0.000708049 0.000374614 0.000603595 5 1 0.000724351 0.000110166 -0.000839145 6 6 0.000349163 -0.000309576 -0.001607586 7 1 0.000245514 0.001483994 0.000046626 8 1 0.000005335 -0.000527372 0.000664866 9 6 0.002062091 0.000013209 -0.000234246 10 1 -0.000532431 0.000664405 0.000039150 11 1 -0.000302340 -0.000669759 -0.000078826 12 6 -0.000240447 -0.002798847 0.001953887 13 1 0.000222619 0.000731913 -0.000564325 14 6 -0.000637822 0.001495696 -0.001058263 15 1 0.000871274 -0.000131411 -0.000223412 16 1 0.000077862 -0.000147775 0.000591708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798847 RMS 0.000869523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001620321 RMS 0.000585899 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 Update second derivatives using D2CorX and points 4 5 DE= -7.66D-04 DEPred=-7.91D-04 R= 9.68D-01 SS= 1.41D+00 RLast= 5.57D-01 DXNew= 2.4000D+00 1.6724D+00 Trust test= 9.68D-01 RLast= 5.57D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00248 0.00304 0.01263 0.01455 Eigenvalues --- 0.02681 0.02685 0.02729 0.02931 0.03846 Eigenvalues --- 0.04099 0.05308 0.05397 0.09271 0.09611 Eigenvalues --- 0.12777 0.12939 0.14378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16082 0.19552 0.21950 Eigenvalues --- 0.22092 0.24202 0.27859 0.28760 0.30761 Eigenvalues --- 0.36989 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37489 0.38238 Eigenvalues --- 0.53928 0.55156 RFO step: Lambda=-2.11374541D-04 EMin= 2.14713116D-03 Quartic linear search produced a step of 0.19813. Iteration 1 RMS(Cart)= 0.04566409 RMS(Int)= 0.00103245 Iteration 2 RMS(Cart)= 0.00148249 RMS(Int)= 0.00005379 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00005379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 0.00047 -0.00018 0.00173 0.00155 2.06021 R2 2.84413 -0.00011 -0.00054 -0.00081 -0.00135 2.84278 R3 2.52209 -0.00122 -0.00051 -0.00236 -0.00287 2.51922 R4 2.07067 0.00096 0.00010 0.00268 0.00278 2.07345 R5 2.07862 0.00089 0.00020 0.00250 0.00270 2.08132 R6 2.92828 0.00073 0.00190 0.00111 0.00301 2.93130 R7 2.07396 0.00148 0.00056 0.00423 0.00478 2.07874 R8 2.07031 0.00082 -0.00011 0.00233 0.00222 2.07253 R9 2.84432 0.00026 -0.00063 0.00059 -0.00004 2.84428 R10 2.05508 0.00078 0.00003 0.00221 0.00223 2.05731 R11 2.05211 0.00074 0.00016 0.00200 0.00217 2.05427 R12 2.06111 0.00083 0.00004 0.00244 0.00248 2.06358 R13 2.52311 -0.00110 -0.00037 -0.00213 -0.00250 2.52061 R14 2.05196 0.00077 0.00017 0.00208 0.00225 2.05420 R15 2.05486 0.00057 -0.00007 0.00167 0.00160 2.05646 A1 2.01912 0.00027 -0.00174 0.00175 -0.00002 2.01910 A2 2.08384 -0.00034 0.00010 -0.00210 -0.00203 2.08181 A3 2.18013 0.00007 0.00165 0.00049 0.00210 2.18223 A4 1.91630 -0.00063 -0.00088 -0.00147 -0.00234 1.91396 A5 1.91069 -0.00015 0.00023 0.00029 0.00051 1.91120 A6 1.97585 0.00134 -0.00154 0.00309 0.00155 1.97740 A7 1.85470 0.00042 -0.00043 0.00444 0.00401 1.85871 A8 1.90633 -0.00029 0.00264 -0.00081 0.00183 1.90817 A9 1.89594 -0.00075 0.00006 -0.00547 -0.00542 1.89053 A10 1.88780 -0.00083 0.00237 -0.00549 -0.00312 1.88468 A11 1.90852 -0.00021 0.00003 0.00016 0.00019 1.90871 A12 1.97139 0.00162 -0.00081 0.00589 0.00508 1.97647 A13 1.86610 0.00031 -0.00025 0.00119 0.00093 1.86704 A14 1.90682 -0.00034 -0.00101 0.00013 -0.00088 1.90593 A15 1.91999 -0.00063 -0.00026 -0.00216 -0.00242 1.91758 A16 2.12558 -0.00009 -0.00011 -0.00053 -0.00066 2.12492 A17 2.12562 0.00004 0.00036 0.00037 0.00071 2.12633 A18 2.03197 0.00004 -0.00025 0.00021 -0.00006 2.03190 A19 2.02426 -0.00105 -0.00091 -0.00528 -0.00642 2.01784 A20 2.18168 0.00145 0.00043 0.00694 0.00714 2.18882 A21 2.07675 -0.00038 0.00039 -0.00039 -0.00024 2.07651 A22 2.12724 0.00001 0.00057 0.00013 0.00061 2.12785 A23 2.12150 0.00004 -0.00033 0.00037 -0.00005 2.12146 A24 2.03444 -0.00005 -0.00019 -0.00038 -0.00065 2.03378 D1 -3.07679 -0.00021 -0.02964 -0.04818 -0.07783 3.12856 D2 1.17661 -0.00028 -0.02876 -0.05287 -0.08163 1.09498 D3 -0.94136 -0.00011 -0.02795 -0.04815 -0.07611 -1.01747 D4 0.05023 -0.00009 -0.03635 -0.03671 -0.07305 -0.02282 D5 -1.97955 -0.00015 -0.03546 -0.04140 -0.07685 -2.05640 D6 2.18566 0.00001 -0.03465 -0.03668 -0.07133 2.11433 D7 3.12314 0.00037 -0.00172 0.01853 0.01680 3.13994 D8 -0.01373 0.00003 -0.00023 0.00389 0.00365 -0.01007 D9 -0.00339 0.00023 0.00520 0.00664 0.01185 0.00846 D10 -3.14025 -0.00010 0.00669 -0.00800 -0.00130 -3.14155 D11 -3.01445 0.00020 0.01117 -0.01174 -0.00057 -3.01502 D12 -0.98823 0.00000 0.01219 -0.01327 -0.00108 -0.98930 D13 1.15601 0.00017 0.01132 -0.01185 -0.00053 1.15548 D14 -0.87348 0.00011 0.01093 -0.01209 -0.00117 -0.87465 D15 1.15274 -0.00009 0.01195 -0.01362 -0.00168 1.15106 D16 -2.98621 0.00007 0.01108 -0.01220 -0.00113 -2.98734 D17 1.14248 0.00004 0.01187 -0.01024 0.00162 1.14410 D18 -3.11449 -0.00016 0.01289 -0.01178 0.00111 -3.11338 D19 -0.97025 0.00000 0.01202 -0.01036 0.00166 -0.96859 D20 1.09916 -0.00010 -0.02908 0.00597 -0.02313 1.07602 D21 -2.00840 -0.00063 -0.02386 -0.03837 -0.06221 -2.07062 D22 -1.00274 0.00013 -0.03085 0.00899 -0.02188 -1.02462 D23 2.17289 -0.00041 -0.02564 -0.03535 -0.06096 2.11192 D24 -3.04619 0.00031 -0.02980 0.00873 -0.02110 -3.06729 D25 0.12944 -0.00022 -0.02459 -0.03561 -0.06018 0.06926 D26 3.11575 0.00069 -0.00390 0.04249 0.03862 -3.12882 D27 -0.02073 0.00007 0.00179 0.01606 0.01788 -0.00285 D28 0.00913 0.00016 0.00146 -0.00299 -0.00156 0.00757 D29 -3.12734 -0.00046 0.00716 -0.02943 -0.02230 3.13354 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.193023 0.001800 NO RMS Displacement 0.045394 0.001200 NO Predicted change in Energy=-1.314180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384534 -0.389003 -0.315920 2 1 0 -0.826930 -1.160849 -0.846866 3 6 0 -0.713219 0.954135 -0.224587 4 1 0 -1.362437 1.655458 0.314448 5 1 0 -0.578426 1.367424 -1.236556 6 6 0 0.673209 0.901128 0.469064 7 1 0 1.023882 1.934641 0.606645 8 1 0 0.562965 0.464635 1.469139 9 6 0 -2.575163 -0.686429 0.204784 10 1 0 -3.165372 0.052574 0.744000 11 1 0 -3.012251 -1.676980 0.107364 12 6 0 1.700679 0.130018 -0.315224 13 1 0 1.938078 0.529839 -1.303279 14 6 0 2.325942 -0.971285 0.103502 15 1 0 3.069184 -1.477553 -0.507183 16 1 0 2.127093 -1.401353 1.083169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090217 0.000000 3 C 1.504336 2.207560 0.000000 4 H 2.139549 3.093057 1.097222 0.000000 5 H 2.140658 2.570171 1.101389 1.761605 0.000000 6 C 2.552439 2.869467 1.551175 2.176413 2.166371 7 H 3.471444 3.888479 2.160986 2.420298 2.507293 8 H 2.776308 3.152442 2.176457 2.541366 3.072228 9 C 1.333113 2.094603 2.518461 2.639538 3.206669 10 H 2.118915 3.077590 2.786400 2.450372 3.513363 11 H 2.118376 2.439790 3.509773 3.724233 4.122865 12 C 3.128566 2.887523 2.552310 3.479387 2.752153 13 H 3.585931 3.272921 2.893610 3.844146 2.653072 14 C 3.779233 3.298445 3.612670 4.533036 3.962407 15 H 4.588805 3.923697 4.505501 5.489089 4.683048 16 H 3.913289 3.536826 3.914835 4.702324 4.512991 6 7 8 9 10 6 C 0.000000 7 H 1.100023 0.000000 8 H 1.096735 1.765575 0.000000 9 C 3.625203 4.470417 3.573708 0.000000 10 H 3.940854 4.594659 3.820486 1.088681 0.000000 11 H 4.512215 5.439068 4.384418 1.087073 1.849353 12 C 1.505129 2.136483 2.142501 4.384041 4.980603 13 H 2.208835 2.541069 3.095398 4.911507 5.519450 14 C 2.524102 3.223805 2.652342 4.910420 5.622548 15 H 3.514524 4.131215 3.736184 5.743816 6.540370 16 H 2.791474 3.545844 2.465235 4.836723 5.499011 11 12 13 14 15 11 H 0.000000 12 C 5.065129 0.000000 13 H 5.600511 1.092002 0.000000 14 C 5.384638 1.333849 2.093525 0.000000 15 H 6.115660 2.119891 2.437785 1.087038 0.000000 16 H 5.238419 2.117175 3.075771 1.088232 1.850016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378668 -0.395468 -0.324449 2 1 0 -0.813348 -1.173270 -0.838268 3 6 0 -0.711844 0.950663 -0.245031 4 1 0 -1.368679 1.657813 0.276891 5 1 0 -0.567141 1.349868 -1.261275 6 6 0 0.667105 0.911321 0.464261 7 1 0 1.013602 1.947641 0.590869 8 1 0 0.547138 0.488811 1.469210 9 6 0 -2.574108 -0.688699 0.187537 10 1 0 -3.172035 0.056292 0.709740 11 1 0 -3.007561 -1.681726 0.099536 12 6 0 1.705010 0.131931 -0.297788 13 1 0 1.952088 0.518291 -1.288821 14 6 0 2.328525 -0.961588 0.143345 15 1 0 3.079653 -1.474469 -0.451980 16 1 0 2.120163 -1.378207 1.126840 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0344831 1.8718000 1.6194213 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8200312965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611308768 A.U. after 12 cycles Convg = 0.4334D-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 0.000451548 0.000291444 -0.000723061 2 1 -0.000018316 -0.000298282 0.000199512 3 6 -0.000043317 0.000208575 0.000255833 4 1 0.000254385 -0.000015026 0.000223089 5 1 0.000002905 -0.000077417 0.000090922 6 6 -0.000761299 -0.000534882 -0.000504636 7 1 0.000082799 -0.000054931 -0.000190597 8 1 -0.000049714 0.000049599 0.000134985 9 6 -0.000597376 -0.000071023 -0.000025773 10 1 0.000053398 -0.000007682 0.000102775 11 1 0.000070103 0.000037866 0.000127632 12 6 0.000834529 0.000655027 0.000664674 13 1 -0.000249204 -0.000188635 -0.000319596 14 6 0.000412151 0.000282200 0.000137780 15 1 -0.000305596 -0.000092871 -0.000112441 16 1 -0.000136996 -0.000183962 -0.000061099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834529 RMS 0.000321958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000756681 RMS 0.000204091 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.03D-04 DEPred=-1.31D-04 R= 7.88D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.8126D+00 6.7463D-01 Trust test= 7.88D-01 RLast= 2.25D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00254 0.00289 0.01261 0.01618 Eigenvalues --- 0.02680 0.02682 0.02747 0.03356 0.03839 Eigenvalues --- 0.04050 0.05299 0.05402 0.09303 0.09580 Eigenvalues --- 0.12790 0.12990 0.14461 0.15939 0.16000 Eigenvalues --- 0.16002 0.16010 0.16063 0.19711 0.21432 Eigenvalues --- 0.22014 0.22790 0.27813 0.28775 0.30682 Eigenvalues --- 0.36680 0.37189 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37550 0.37789 Eigenvalues --- 0.53924 0.55367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.67866755D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83914 0.16086 Iteration 1 RMS(Cart)= 0.01260916 RMS(Int)= 0.00007037 Iteration 2 RMS(Cart)= 0.00008892 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06021 0.00011 -0.00025 0.00034 0.00009 2.06030 R2 2.84278 0.00008 0.00022 0.00060 0.00082 2.84361 R3 2.51922 0.00051 0.00046 0.00050 0.00096 2.52018 R4 2.07345 -0.00005 -0.00045 0.00015 -0.00030 2.07315 R5 2.08132 -0.00011 -0.00043 -0.00011 -0.00054 2.08078 R6 2.93130 -0.00026 -0.00048 -0.00050 -0.00098 2.93032 R7 2.07874 -0.00005 -0.00077 0.00060 -0.00017 2.07857 R8 2.07253 0.00011 -0.00036 0.00041 0.00005 2.07258 R9 2.84428 -0.00003 0.00001 0.00072 0.00073 2.84501 R10 2.05731 0.00002 -0.00036 0.00032 -0.00004 2.05727 R11 2.05427 -0.00007 -0.00035 0.00010 -0.00025 2.05402 R12 2.06358 0.00016 -0.00040 0.00067 0.00027 2.06386 R13 2.52061 -0.00003 0.00040 -0.00027 0.00013 2.52074 R14 2.05420 -0.00010 -0.00036 0.00005 -0.00031 2.05390 R15 2.05646 0.00004 -0.00026 0.00023 -0.00003 2.05643 A1 2.01910 0.00041 0.00000 0.00296 0.00296 2.02206 A2 2.08181 -0.00008 0.00033 -0.00119 -0.00087 2.08095 A3 2.18223 -0.00033 -0.00034 -0.00182 -0.00216 2.18007 A4 1.91396 -0.00002 0.00038 -0.00023 0.00014 1.91411 A5 1.91120 -0.00016 -0.00008 0.00011 0.00003 1.91123 A6 1.97740 0.00052 -0.00025 0.00197 0.00172 1.97913 A7 1.85871 0.00015 -0.00065 0.00249 0.00184 1.86055 A8 1.90817 -0.00039 -0.00029 -0.00256 -0.00286 1.90531 A9 1.89053 -0.00013 0.00087 -0.00174 -0.00087 1.88965 A10 1.88468 -0.00025 0.00050 -0.00344 -0.00294 1.88174 A11 1.90871 -0.00017 -0.00003 0.00099 0.00096 1.90967 A12 1.97647 0.00076 -0.00082 0.00403 0.00321 1.97968 A13 1.86704 0.00013 -0.00015 0.00055 0.00041 1.86744 A14 1.90593 -0.00038 0.00014 -0.00330 -0.00316 1.90277 A15 1.91758 -0.00011 0.00039 0.00090 0.00128 1.91886 A16 2.12492 -0.00004 0.00011 -0.00065 -0.00054 2.12438 A17 2.12633 0.00004 -0.00011 0.00003 -0.00008 2.12625 A18 2.03190 0.00000 0.00001 0.00063 0.00064 2.03255 A19 2.01784 -0.00005 0.00103 -0.00115 -0.00010 2.01774 A20 2.18882 0.00016 -0.00115 0.00165 0.00052 2.18934 A21 2.07651 -0.00010 0.00004 -0.00047 -0.00042 2.07610 A22 2.12785 -0.00011 -0.00010 -0.00080 -0.00091 2.12694 A23 2.12146 0.00011 0.00001 0.00042 0.00042 2.12188 A24 2.03378 0.00000 0.00011 0.00048 0.00058 2.03436 D1 3.12856 0.00019 0.01252 0.00776 0.02029 -3.13434 D2 1.09498 0.00011 0.01313 0.00483 0.01796 1.11295 D3 -1.01747 0.00004 0.01224 0.00565 0.01790 -0.99957 D4 -0.02282 0.00007 0.01175 0.00296 0.01470 -0.00811 D5 -2.05640 -0.00001 0.01236 0.00002 0.01238 -2.04402 D6 2.11433 -0.00008 0.01147 0.00084 0.01232 2.12665 D7 3.13994 -0.00016 -0.00270 -0.00161 -0.00431 3.13563 D8 -0.01007 0.00005 -0.00059 0.00064 0.00006 -0.01001 D9 0.00846 -0.00004 -0.00191 0.00334 0.00143 0.00989 D10 -3.14155 0.00017 0.00021 0.00559 0.00580 -3.13575 D11 -3.01502 -0.00002 0.00009 -0.00233 -0.00224 -3.01726 D12 -0.98930 -0.00011 0.00017 -0.00304 -0.00286 -0.99217 D13 1.15548 0.00015 0.00008 0.00167 0.00175 1.15723 D14 -0.87465 0.00003 0.00019 -0.00315 -0.00297 -0.87762 D15 1.15106 -0.00005 0.00027 -0.00386 -0.00359 1.14747 D16 -2.98734 0.00021 0.00018 0.00084 0.00102 -2.98631 D17 1.14410 -0.00007 -0.00026 -0.00253 -0.00279 1.14131 D18 -3.11338 -0.00015 -0.00018 -0.00323 -0.00341 -3.11679 D19 -0.96859 0.00011 -0.00027 0.00147 0.00121 -0.96738 D20 1.07602 -0.00029 0.00372 -0.02819 -0.02447 1.05156 D21 -2.07062 -0.00002 0.01001 -0.02311 -0.01311 -2.08372 D22 -1.02462 -0.00020 0.00352 -0.02413 -0.02061 -1.04523 D23 2.11192 0.00007 0.00981 -0.01905 -0.00925 2.10267 D24 -3.06729 -0.00007 0.00339 -0.02340 -0.02000 -3.08728 D25 0.06926 0.00020 0.00968 -0.01832 -0.00864 0.06062 D26 -3.12882 -0.00041 -0.00621 -0.00540 -0.01162 -3.14044 D27 -0.00285 0.00006 -0.00288 0.00189 -0.00099 -0.00383 D28 0.00757 -0.00014 0.00025 -0.00017 0.00009 0.00766 D29 3.13354 0.00034 0.00359 0.00713 0.01072 -3.13892 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.047974 0.001800 NO RMS Displacement 0.012602 0.001200 NO Predicted change in Energy=-1.934855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388321 -0.390377 -0.315003 2 1 0 -0.828067 -1.168503 -0.833957 3 6 0 -0.713813 0.951393 -0.219994 4 1 0 -1.359414 1.651512 0.324599 5 1 0 -0.579861 1.367917 -1.230436 6 6 0 0.673428 0.895655 0.470652 7 1 0 1.023283 1.929518 0.606949 8 1 0 0.565387 0.459245 1.471032 9 6 0 -2.585316 -0.680765 0.196292 10 1 0 -3.176855 0.063339 0.726926 11 1 0 -3.023782 -1.670911 0.102475 12 6 0 1.703148 0.128836 -0.315631 13 1 0 1.923248 0.518976 -1.311689 14 6 0 2.340604 -0.964867 0.104841 15 1 0 3.076551 -1.473135 -0.512689 16 1 0 2.152480 -1.391433 1.088133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090265 0.000000 3 C 1.504771 2.209969 0.000000 4 H 2.139915 3.094683 1.097063 0.000000 5 H 2.140846 2.579191 1.101103 1.762459 0.000000 6 C 2.553809 2.866573 1.550656 2.173729 2.165055 7 H 3.470986 3.886057 2.158255 2.415420 2.502289 8 H 2.780064 3.147102 2.176725 2.537847 3.071678 9 C 1.333621 2.094570 2.517887 2.637956 3.202265 10 H 2.119040 3.077433 2.784218 2.446886 3.503935 11 H 2.118676 2.439361 3.509476 3.722627 4.121150 12 C 3.134767 2.891159 2.554887 3.479616 2.753965 13 H 3.575862 3.262751 2.886672 3.838742 2.644401 14 C 3.796207 3.311086 3.620364 4.536945 3.969127 15 H 4.598535 3.929638 4.508977 5.490197 4.685733 16 H 3.938042 3.553560 3.926279 4.709129 4.522772 6 7 8 9 10 6 C 0.000000 7 H 1.099930 0.000000 8 H 1.096763 1.765789 0.000000 9 C 3.630397 4.472606 3.584901 0.000000 10 H 3.947544 4.597628 3.835989 1.088661 0.000000 11 H 4.515770 5.440250 4.392340 1.086942 1.849592 12 C 1.505516 2.134438 2.143790 4.394137 4.990556 13 H 2.209225 2.545728 3.096916 4.903114 5.511316 14 C 2.524844 3.219458 2.654425 4.934954 5.646818 15 H 3.514702 4.128867 3.738340 5.760837 6.557628 16 H 2.792786 3.540528 2.467891 4.873104 5.536122 11 12 13 14 15 11 H 0.000000 12 C 5.075211 0.000000 13 H 5.591831 1.092147 0.000000 14 C 5.410651 1.333916 2.093450 0.000000 15 H 6.134461 2.119287 2.436599 1.086875 0.000000 16 H 5.276677 2.117468 3.075932 1.088215 1.850193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382863 -0.399642 -0.319795 2 1 0 -0.815004 -1.185151 -0.818984 3 6 0 -0.714022 0.946145 -0.243359 4 1 0 -1.367190 1.653819 0.282111 5 1 0 -0.572033 1.344406 -1.260047 6 6 0 0.666843 0.908328 0.461139 7 1 0 1.011747 1.945823 0.581524 8 1 0 0.550930 0.490095 1.468379 9 6 0 -2.583587 -0.684957 0.185579 10 1 0 -3.182719 0.066636 0.696783 11 1 0 -3.017651 -1.678286 0.106027 12 6 0 1.706622 0.130919 -0.301141 13 1 0 1.934712 0.503386 -1.302155 14 6 0 2.343949 -0.952452 0.145462 15 1 0 3.087468 -1.469323 -0.455639 16 1 0 2.148082 -1.361455 1.134687 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0898346 1.8589902 1.6120445 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6914894801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327943 A.U. after 10 cycles Convg = 0.5732D-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 -0.000010552 0.000264607 0.000158297 2 1 0.000050731 -0.000047126 -0.000010996 3 6 0.000159482 -0.000398510 0.000054350 4 1 0.000030855 0.000027744 -0.000014409 5 1 -0.000052839 0.000105030 -0.000064163 6 6 -0.000044054 -0.000154790 -0.000501205 7 1 0.000052103 0.000102137 0.000090228 8 1 0.000056113 0.000014177 0.000096420 9 6 0.000062930 -0.000007240 -0.000088141 10 1 -0.000014488 -0.000033970 0.000059788 11 1 -0.000069610 0.000021312 -0.000014581 12 6 -0.000190374 -0.000033396 0.000352898 13 1 0.000000515 0.000050695 -0.000069582 14 6 -0.000088575 0.000143079 -0.000099844 15 1 0.000037347 0.000008186 0.000029239 16 1 0.000020417 -0.000061935 0.000021702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501205 RMS 0.000133469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000333303 RMS 0.000069867 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.92D-05 DEPred=-1.93D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 6.13D-02 DXNew= 2.8126D+00 1.8404D-01 Trust test= 9.91D-01 RLast= 6.13D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00249 0.00294 0.01262 0.01645 Eigenvalues --- 0.02679 0.02703 0.02740 0.03416 0.03873 Eigenvalues --- 0.04016 0.05293 0.05463 0.09249 0.09650 Eigenvalues --- 0.12828 0.12944 0.14834 0.15669 0.16000 Eigenvalues --- 0.16001 0.16008 0.16062 0.19691 0.20387 Eigenvalues --- 0.22063 0.22373 0.27942 0.28861 0.30952 Eigenvalues --- 0.36439 0.37170 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37288 0.37532 0.37749 Eigenvalues --- 0.53803 0.55425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.74689214D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97352 0.02456 0.00192 Iteration 1 RMS(Cart)= 0.00206088 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06030 0.00007 -0.00001 0.00020 0.00020 2.06050 R2 2.84361 -0.00019 -0.00002 -0.00068 -0.00070 2.84291 R3 2.52018 0.00000 -0.00002 0.00009 0.00007 2.52025 R4 2.07315 -0.00001 0.00000 -0.00002 -0.00002 2.07313 R5 2.08078 0.00009 0.00001 0.00025 0.00025 2.08104 R6 2.93032 -0.00017 0.00002 -0.00064 -0.00062 2.92970 R7 2.07857 0.00012 0.00000 0.00033 0.00033 2.07890 R8 2.07258 0.00008 -0.00001 0.00025 0.00025 2.07283 R9 2.84501 -0.00033 -0.00002 -0.00113 -0.00115 2.84386 R10 2.05727 0.00001 0.00000 0.00005 0.00004 2.05731 R11 2.05402 0.00001 0.00000 0.00002 0.00002 2.05404 R12 2.06386 0.00008 -0.00001 0.00027 0.00026 2.06412 R13 2.52074 -0.00010 0.00000 -0.00019 -0.00019 2.52055 R14 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R15 2.05643 0.00004 0.00000 0.00013 0.00013 2.05655 A1 2.02206 -0.00004 -0.00008 -0.00007 -0.00015 2.02192 A2 2.08095 -0.00002 0.00003 -0.00014 -0.00011 2.08084 A3 2.18007 0.00006 0.00005 0.00022 0.00028 2.18035 A4 1.91411 -0.00003 0.00000 -0.00019 -0.00019 1.91392 A5 1.91123 -0.00002 0.00000 0.00034 0.00034 1.91157 A6 1.97913 0.00013 -0.00005 0.00089 0.00084 1.97997 A7 1.86055 -0.00002 -0.00006 -0.00062 -0.00067 1.85988 A8 1.90531 -0.00007 0.00007 -0.00086 -0.00079 1.90452 A9 1.88965 0.00000 0.00003 0.00035 0.00038 1.89003 A10 1.88174 0.00000 0.00008 0.00003 0.00012 1.88186 A11 1.90967 0.00002 -0.00003 0.00033 0.00030 1.90997 A12 1.97968 0.00007 -0.00009 0.00078 0.00068 1.98036 A13 1.86744 -0.00004 -0.00001 -0.00082 -0.00084 1.86661 A14 1.90277 -0.00002 0.00009 -0.00029 -0.00020 1.90257 A15 1.91886 -0.00005 -0.00003 -0.00012 -0.00015 1.91871 A16 2.12438 0.00002 0.00002 0.00014 0.00016 2.12454 A17 2.12625 0.00004 0.00000 0.00031 0.00031 2.12656 A18 2.03255 -0.00007 -0.00002 -0.00045 -0.00047 2.03208 A19 2.01774 -0.00007 0.00002 -0.00043 -0.00042 2.01732 A20 2.18934 0.00009 -0.00003 0.00054 0.00051 2.18985 A21 2.07610 -0.00002 0.00001 -0.00010 -0.00009 2.07600 A22 2.12694 -0.00001 0.00002 -0.00007 -0.00004 2.12690 A23 2.12188 0.00006 -0.00001 0.00043 0.00042 2.12229 A24 2.03436 -0.00005 -0.00001 -0.00036 -0.00037 2.03398 D1 -3.13434 -0.00002 -0.00039 0.00240 0.00201 -3.13232 D2 1.11295 0.00004 -0.00032 0.00306 0.00274 1.11569 D3 -0.99957 -0.00004 -0.00033 0.00177 0.00145 -0.99813 D4 -0.00811 0.00001 -0.00025 0.00372 0.00347 -0.00464 D5 -2.04402 0.00006 -0.00018 0.00438 0.00420 -2.03982 D6 2.12665 -0.00001 -0.00019 0.00309 0.00290 2.12955 D7 3.13563 -0.00003 0.00008 -0.00109 -0.00101 3.13462 D8 -0.01001 -0.00003 -0.00001 -0.00057 -0.00058 -0.01059 D9 0.00989 -0.00006 -0.00006 -0.00245 -0.00252 0.00738 D10 -3.13575 -0.00006 -0.00015 -0.00193 -0.00208 -3.13784 D11 -3.01726 0.00004 0.00006 0.00144 0.00150 -3.01575 D12 -0.99217 0.00001 0.00008 0.00066 0.00074 -0.99143 D13 1.15723 0.00001 -0.00005 0.00129 0.00125 1.15848 D14 -0.87762 0.00004 0.00008 0.00118 0.00126 -0.87635 D15 1.14747 0.00001 0.00010 0.00040 0.00050 1.14796 D16 -2.98631 0.00002 -0.00002 0.00103 0.00101 -2.98531 D17 1.14131 -0.00002 0.00007 0.00018 0.00025 1.14156 D18 -3.11679 -0.00005 0.00009 -0.00061 -0.00052 -3.11730 D19 -0.96738 -0.00004 -0.00004 0.00003 -0.00001 -0.96739 D20 1.05156 0.00001 0.00069 0.00071 0.00141 1.05296 D21 -2.08372 -0.00001 0.00047 0.00031 0.00078 -2.08294 D22 -1.04523 -0.00003 0.00059 0.00037 0.00096 -1.04428 D23 2.10267 -0.00005 0.00036 -0.00004 0.00033 2.10300 D24 -3.08728 0.00006 0.00057 0.00160 0.00217 -3.08511 D25 0.06062 0.00003 0.00034 0.00120 0.00154 0.06216 D26 -3.14044 0.00005 0.00023 0.00108 0.00131 -3.13913 D27 -0.00383 0.00002 -0.00001 0.00104 0.00104 -0.00280 D28 0.00766 0.00003 0.00000 0.00066 0.00066 0.00832 D29 -3.13892 0.00000 -0.00024 0.00063 0.00039 -3.13853 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006591 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-1.131793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388892 -0.391223 -0.313415 2 1 0 -0.828591 -1.170515 -0.830787 3 6 0 -0.713590 0.949829 -0.219757 4 1 0 -1.358396 1.650520 0.325023 5 1 0 -0.580733 1.366394 -1.230473 6 6 0 0.673697 0.894986 0.470131 7 1 0 1.023029 1.929196 0.606528 8 1 0 0.566595 0.459033 1.470955 9 6 0 -2.587282 -0.679839 0.195705 10 1 0 -3.178700 0.064971 0.725531 11 1 0 -3.027270 -1.669271 0.101363 12 6 0 1.703813 0.129241 -0.315514 13 1 0 1.924406 0.520526 -1.311164 14 6 0 2.341914 -0.964197 0.104353 15 1 0 3.079234 -1.470800 -0.512902 16 1 0 2.153467 -1.392449 1.086923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090370 0.000000 3 C 1.504401 2.209624 0.000000 4 H 2.139450 3.094321 1.097054 0.000000 5 H 2.140872 2.580134 1.101238 1.762116 0.000000 6 C 2.553928 2.866277 1.550328 2.172853 2.165150 7 H 3.471023 3.886203 2.158183 2.414144 2.502673 8 H 2.780439 3.146424 2.176755 2.537399 3.072032 9 C 1.333657 2.094622 2.517766 2.637699 3.201140 10 H 2.119183 3.077590 2.784477 2.447015 3.502726 11 H 2.118899 2.439641 3.509404 3.722389 4.120024 12 C 3.136194 2.892739 2.554677 3.478750 2.754424 13 H 3.578370 3.266401 2.886952 3.838070 2.645321 14 C 3.797597 3.311971 3.620034 4.536268 3.969292 15 H 4.601025 3.932216 4.508979 5.489747 4.686144 16 H 3.938491 3.552399 3.926028 4.708857 4.522985 6 7 8 9 10 6 C 0.000000 7 H 1.100104 0.000000 8 H 1.096894 1.765488 0.000000 9 C 3.631716 4.473275 3.587510 0.000000 10 H 3.949065 4.598264 3.839033 1.088684 0.000000 11 H 4.517583 5.441423 4.395603 1.086953 1.849355 12 C 1.504906 2.133886 2.143246 4.396527 4.992679 13 H 2.208507 2.544479 3.096389 4.905798 5.513379 14 C 2.524540 3.219217 2.654231 4.938236 5.649976 15 H 3.514243 4.128084 3.738088 5.765167 6.561559 16 H 2.793298 3.541468 2.468528 4.876144 5.539557 11 12 13 14 15 11 H 0.000000 12 C 5.078541 0.000000 13 H 5.595493 1.092284 0.000000 14 C 5.415282 1.333816 2.093419 0.000000 15 H 6.140530 2.119169 2.436438 1.086873 0.000000 16 H 5.280909 2.117678 3.076161 1.088282 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 -1.383482 -0.400146 -0.318296 2 1 0 -0.815683 -1.186950 -0.815739 3 6 0 -0.713607 0.944795 -0.243303 4 1 0 -1.365904 1.653224 0.282212 5 1 0 -0.572564 1.342939 -1.260315 6 6 0 0.667246 0.907709 0.460534 7 1 0 1.011793 1.945508 0.580906 8 1 0 0.552115 0.490089 1.468261 9 6 0 -2.585674 -0.683468 0.184800 10 1 0 -3.184592 0.068982 0.695044 11 1 0 -3.021422 -1.676034 0.104784 12 6 0 1.707338 0.131116 -0.300948 13 1 0 1.936055 0.504575 -1.301599 14 6 0 2.345094 -0.952053 0.145235 15 1 0 3.089936 -1.467451 -0.455487 16 1 0 2.148770 -1.362601 1.133801 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1017617 1.8571790 1.6109266 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6875226106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. SCF Done: E(RB3LYP) = -234.611329180 A.U. after 8 cycles Convg = 0.5371D-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 -0.000062314 0.000023282 0.000013429 2 1 0.000003576 -0.000013329 -0.000005086 3 6 0.000081795 -0.000071922 0.000114130 4 1 -0.000020498 0.000036023 -0.000017899 5 1 -0.000024837 0.000011639 -0.000018774 6 6 -0.000041065 -0.000008049 -0.000130618 7 1 0.000005528 0.000025749 0.000033957 8 1 0.000002007 0.000012298 0.000026027 9 6 0.000071597 0.000008753 -0.000025364 10 1 -0.000009581 -0.000000823 0.000001478 11 1 -0.000008330 0.000001260 0.000003660 12 6 -0.000028250 -0.000015491 0.000032568 13 1 0.000012287 -0.000002400 -0.000005910 14 6 -0.000009185 0.000001222 -0.000026767 15 1 0.000010726 -0.000008345 0.000000849 16 1 0.000016542 0.000000131 0.000004318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130618 RMS 0.000036498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061159 RMS 0.000016256 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.24D-06 DEPred=-1.13D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 9.62D-03 DXNew= 2.8126D+00 2.8869D-02 Trust test= 1.09D+00 RLast= 9.62D-03 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00250 0.00294 0.01262 0.01642 Eigenvalues --- 0.02682 0.02706 0.02825 0.03422 0.03959 Eigenvalues --- 0.04198 0.04927 0.05314 0.09426 0.09624 Eigenvalues --- 0.12819 0.12884 0.14699 0.15475 0.15996 Eigenvalues --- 0.16000 0.16019 0.16115 0.19218 0.19898 Eigenvalues --- 0.22009 0.22255 0.28036 0.29683 0.30546 Eigenvalues --- 0.36174 0.37170 0.37222 0.37229 0.37230 Eigenvalues --- 0.37230 0.37233 0.37344 0.37527 0.37726 Eigenvalues --- 0.54277 0.55423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.16181015D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10706 -0.09632 -0.00630 -0.00444 Iteration 1 RMS(Cart)= 0.00143968 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06050 0.00001 0.00003 0.00003 0.00006 2.06056 R2 2.84291 -0.00001 -0.00007 -0.00004 -0.00011 2.84279 R3 2.52025 -0.00006 0.00000 -0.00011 -0.00010 2.52014 R4 2.07313 0.00003 0.00001 0.00006 0.00007 2.07320 R5 2.08104 0.00002 0.00003 0.00004 0.00008 2.08112 R6 2.92970 -0.00005 -0.00006 -0.00018 -0.00025 2.92945 R7 2.07890 0.00003 0.00005 0.00007 0.00012 2.07902 R8 2.07283 0.00002 0.00004 0.00005 0.00009 2.07291 R9 2.84386 0.00001 -0.00012 0.00003 -0.00009 2.84377 R10 2.05731 0.00000 0.00001 0.00000 0.00001 2.05733 R11 2.05404 0.00000 0.00001 0.00000 0.00001 2.05405 R12 2.06412 0.00001 0.00004 0.00001 0.00005 2.06417 R13 2.52055 0.00001 -0.00003 0.00003 0.00000 2.52055 R14 2.05389 0.00001 0.00001 0.00002 0.00002 2.05391 R15 2.05655 0.00000 0.00002 0.00000 0.00002 2.05657 A1 2.02192 0.00000 0.00002 -0.00002 -0.00001 2.02191 A2 2.08084 -0.00001 -0.00003 -0.00006 -0.00009 2.08075 A3 2.18035 0.00001 0.00002 0.00008 0.00010 2.18045 A4 1.91392 0.00000 -0.00003 0.00019 0.00016 1.91408 A5 1.91157 -0.00003 0.00004 -0.00036 -0.00032 1.91125 A6 1.97997 0.00003 0.00012 0.00023 0.00034 1.98031 A7 1.85988 -0.00001 -0.00003 -0.00037 -0.00040 1.85948 A8 1.90452 0.00001 -0.00011 0.00029 0.00019 1.90471 A9 1.89003 0.00000 0.00001 -0.00003 -0.00002 1.89001 A10 1.88186 0.00000 -0.00003 0.00010 0.00006 1.88192 A11 1.90997 0.00000 0.00004 -0.00007 -0.00002 1.90995 A12 1.98036 0.00001 0.00013 0.00013 0.00026 1.98062 A13 1.86661 -0.00001 -0.00008 -0.00032 -0.00041 1.86620 A14 1.90257 0.00001 -0.00006 0.00016 0.00010 1.90267 A15 1.91871 0.00000 -0.00001 -0.00002 -0.00004 1.91867 A16 2.12454 0.00001 0.00001 0.00005 0.00006 2.12460 A17 2.12656 0.00000 0.00004 0.00002 0.00006 2.12662 A18 2.03208 -0.00001 -0.00004 -0.00007 -0.00012 2.03196 A19 2.01732 0.00000 -0.00007 0.00002 -0.00005 2.01727 A20 2.18985 0.00003 0.00009 0.00013 0.00022 2.19007 A21 2.07600 -0.00003 -0.00002 -0.00015 -0.00017 2.07583 A22 2.12690 0.00001 -0.00001 0.00004 0.00003 2.12693 A23 2.12229 0.00001 0.00005 0.00004 0.00009 2.12239 A24 2.03398 -0.00001 -0.00004 -0.00009 -0.00012 2.03386 D1 -3.13232 -0.00002 0.00009 0.00130 0.00138 -3.13094 D2 1.11569 0.00001 0.00012 0.00183 0.00196 1.11764 D3 -0.99813 0.00001 0.00001 0.00198 0.00198 -0.99614 D4 -0.00464 -0.00001 0.00021 0.00147 0.00167 -0.00297 D5 -2.03982 0.00002 0.00024 0.00200 0.00225 -2.03758 D6 2.12955 0.00001 0.00013 0.00215 0.00227 2.13182 D7 3.13462 0.00001 -0.00008 0.00024 0.00016 3.13478 D8 -0.01059 0.00000 -0.00005 0.00000 -0.00004 -0.01064 D9 0.00738 0.00000 -0.00020 0.00007 -0.00014 0.00724 D10 -3.13784 -0.00001 -0.00017 -0.00017 -0.00034 -3.13818 D11 -3.01575 0.00000 0.00013 -0.00104 -0.00091 -3.01666 D12 -0.99143 -0.00002 0.00004 -0.00141 -0.00137 -0.99280 D13 1.15848 -0.00002 0.00015 -0.00140 -0.00125 1.15723 D14 -0.87635 0.00002 0.00010 -0.00042 -0.00033 -0.87668 D15 1.14796 0.00000 0.00001 -0.00079 -0.00078 1.14718 D16 -2.98531 0.00001 0.00011 -0.00078 -0.00066 -2.98597 D17 1.14156 0.00001 0.00000 -0.00072 -0.00071 1.14085 D18 -3.11730 -0.00001 -0.00009 -0.00108 -0.00117 -3.11847 D19 -0.96739 -0.00001 0.00002 -0.00107 -0.00105 -0.96844 D20 1.05296 0.00000 -0.00021 -0.00070 -0.00092 1.05205 D21 -2.08294 0.00000 -0.00033 -0.00093 -0.00126 -2.08421 D22 -1.04428 -0.00001 -0.00022 -0.00102 -0.00124 -1.04551 D23 2.10300 -0.00002 -0.00034 -0.00125 -0.00158 2.10141 D24 -3.08511 0.00001 -0.00008 -0.00071 -0.00079 -3.08590 D25 0.06216 0.00000 -0.00020 -0.00094 -0.00113 0.06103 D26 -3.13913 0.00001 0.00019 0.00018 0.00037 -3.13876 D27 -0.00280 -0.00001 0.00018 -0.00030 -0.00012 -0.00291 D28 0.00832 0.00000 0.00006 -0.00005 0.00001 0.00833 D29 -3.13853 -0.00002 0.00006 -0.00053 -0.00047 -3.13901 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005084 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-1.252067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389097 -0.391191 -0.312904 2 1 0 -0.828361 -1.170628 -0.829652 3 6 0 -0.713725 0.949717 -0.218681 4 1 0 -1.358270 1.650307 0.326610 5 1 0 -0.581741 1.366808 -1.229339 6 6 0 0.674015 0.894818 0.469998 7 1 0 1.023669 1.929043 0.605976 8 1 0 0.567595 0.459449 1.471198 9 6 0 -2.588122 -0.679610 0.194687 10 1 0 -3.180165 0.065268 0.723733 11 1 0 -3.028253 -1.668922 0.099710 12 6 0 1.703491 0.128525 -0.315864 13 1 0 1.922832 0.518780 -1.312222 14 6 0 2.342831 -0.964013 0.104457 15 1 0 3.079846 -1.470773 -0.513055 16 1 0 2.156157 -1.391180 1.087848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090401 0.000000 3 C 1.504341 2.209590 0.000000 4 H 2.139543 3.094417 1.097090 0.000000 5 H 2.140616 2.580534 1.101279 1.761915 0.000000 6 C 2.554053 2.865709 1.550198 2.172903 2.165050 7 H 3.471206 3.885744 2.158164 2.414409 2.502365 8 H 2.781233 3.146387 2.176656 2.537160 3.071999 9 C 1.333603 2.094547 2.517727 2.637888 3.200195 10 H 2.119173 3.077568 2.784551 2.447317 3.501472 11 H 2.118886 2.439577 3.509371 3.722581 4.119157 12 C 3.135955 2.891721 2.554747 3.478933 2.755008 13 H 3.577088 3.264359 2.886688 3.838197 2.645545 14 C 3.798632 3.312357 3.620678 4.536758 3.970499 15 H 4.601849 3.932481 4.509613 5.490269 4.687446 16 H 3.940929 3.554266 3.927218 4.709706 4.524593 6 7 8 9 10 6 C 0.000000 7 H 1.100168 0.000000 8 H 1.096939 1.765311 0.000000 9 C 3.632652 4.474289 3.589636 0.000000 10 H 3.950600 4.599972 3.841847 1.088690 0.000000 11 H 4.518480 5.442401 4.397848 1.086956 1.849296 12 C 1.504860 2.133967 2.143213 4.396782 4.993482 13 H 2.208451 2.544960 3.096388 4.904653 5.512837 14 C 2.524643 3.218927 2.654372 4.939972 5.652115 15 H 3.514318 4.127814 3.738238 5.766516 6.563293 16 H 2.793613 3.540991 2.468869 4.879781 5.543479 11 12 13 14 15 11 H 0.000000 12 C 5.078673 0.000000 13 H 5.594000 1.092309 0.000000 14 C 5.417145 1.333816 2.093336 0.000000 15 H 6.141956 2.119196 2.436324 1.086884 0.000000 16 H 5.285042 2.117739 3.076155 1.088291 1.849980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383655 -0.400429 -0.317361 2 1 0 -0.815392 -1.187601 -0.813759 3 6 0 -0.713882 0.944515 -0.242741 4 1 0 -1.365942 1.653098 0.282936 5 1 0 -0.573911 1.342561 -1.259983 6 6 0 0.667540 0.907978 0.459720 7 1 0 1.012292 1.945906 0.578974 8 1 0 0.553284 0.491570 1.468097 9 6 0 -2.586360 -0.683428 0.184545 10 1 0 -3.185923 0.069314 0.693614 11 1 0 -3.022124 -1.675994 0.104577 12 6 0 1.706991 0.130489 -0.301633 13 1 0 1.934275 0.502300 -1.303251 14 6 0 2.346185 -0.951402 0.145589 15 1 0 3.090709 -1.467241 -0.455171 16 1 0 2.151817 -1.360247 1.135257 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1054500 1.8563811 1.6103588 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6805887772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. SCF Done: E(RB3LYP) = -234.611329331 A.U. after 7 cycles Convg = 0.3810D-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 -0.000013967 -0.000019268 0.000008167 2 1 -0.000000148 0.000004217 0.000001537 3 6 0.000051661 0.000007451 0.000018187 4 1 -0.000005055 0.000005370 -0.000003297 5 1 -0.000004877 0.000002971 -0.000013204 6 6 -0.000032463 0.000008821 0.000005500 7 1 -0.000002931 -0.000004082 -0.000001580 8 1 0.000004160 -0.000001341 0.000004066 9 6 -0.000000563 0.000002246 0.000002755 10 1 0.000000277 0.000000237 0.000007003 11 1 -0.000000618 -0.000000432 0.000000166 12 6 0.000004415 0.000001515 -0.000026438 13 1 -0.000000177 -0.000008379 0.000000348 14 6 0.000004673 0.000002529 0.000005052 15 1 -0.000001199 -0.000000874 -0.000004215 16 1 -0.000003189 -0.000000983 -0.000004045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051661 RMS 0.000011329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028003 RMS 0.000005932 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.52D-07 DEPred=-1.25D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.40D-03 DXMaxT set to 1.67D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00262 0.00304 0.01255 0.01635 Eigenvalues --- 0.02664 0.02699 0.02782 0.03453 0.03931 Eigenvalues --- 0.04222 0.04818 0.05317 0.09361 0.09535 Eigenvalues --- 0.12845 0.12859 0.14674 0.15619 0.15997 Eigenvalues --- 0.16006 0.16024 0.16079 0.19315 0.19866 Eigenvalues --- 0.21921 0.22243 0.28367 0.29992 0.30180 Eigenvalues --- 0.35962 0.37189 0.37225 0.37229 0.37230 Eigenvalues --- 0.37231 0.37293 0.37382 0.37580 0.37710 Eigenvalues --- 0.54261 0.55413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.32630766D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93972 0.07854 -0.01984 0.00153 0.00005 Iteration 1 RMS(Cart)= 0.00022445 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R2 2.84279 0.00002 -0.00001 0.00007 0.00006 2.84285 R3 2.52014 0.00000 0.00001 -0.00001 0.00000 2.52014 R4 2.07320 0.00000 0.00000 0.00002 0.00001 2.07321 R5 2.08112 0.00001 0.00000 0.00003 0.00003 2.08115 R6 2.92945 -0.00003 0.00000 -0.00012 -0.00011 2.92934 R7 2.07902 -0.00001 0.00000 -0.00001 -0.00001 2.07901 R8 2.07291 0.00001 0.00000 0.00002 0.00001 2.07293 R9 2.84377 0.00002 -0.00002 0.00006 0.00005 2.84382 R10 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R11 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R12 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06415 R13 2.52055 0.00000 0.00000 0.00000 0.00000 2.52055 R14 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R15 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 A1 2.02191 -0.00001 -0.00001 -0.00003 -0.00004 2.02187 A2 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A3 2.18045 0.00001 0.00000 0.00004 0.00004 2.18048 A4 1.91408 0.00000 -0.00001 0.00001 0.00000 1.91408 A5 1.91125 0.00000 0.00003 -0.00007 -0.00004 1.91120 A6 1.98031 0.00000 -0.00001 0.00002 0.00001 1.98031 A7 1.85948 0.00000 0.00001 -0.00007 -0.00006 1.85942 A8 1.90471 0.00000 -0.00002 0.00007 0.00005 1.90476 A9 1.89001 0.00000 0.00001 0.00003 0.00004 1.89005 A10 1.88192 0.00000 0.00000 -0.00001 -0.00001 1.88191 A11 1.90995 0.00001 0.00001 0.00004 0.00005 1.90999 A12 1.98062 -0.00001 -0.00001 -0.00004 -0.00004 1.98057 A13 1.86620 0.00000 0.00001 -0.00003 -0.00002 1.86618 A14 1.90267 0.00000 0.00000 0.00002 0.00001 1.90269 A15 1.91867 0.00000 0.00000 0.00002 0.00002 1.91869 A16 2.12460 0.00000 0.00000 0.00002 0.00002 2.12462 A17 2.12662 0.00000 0.00000 -0.00002 -0.00002 2.12660 A18 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 A19 2.01727 0.00001 0.00000 0.00006 0.00005 2.01732 A20 2.19007 -0.00001 -0.00001 -0.00003 -0.00003 2.19004 A21 2.07583 0.00000 0.00001 -0.00003 -0.00002 2.07581 A22 2.12693 0.00000 0.00000 0.00000 0.00000 2.12692 A23 2.12239 0.00000 0.00000 -0.00001 0.00000 2.12238 A24 2.03386 0.00000 0.00000 0.00001 0.00001 2.03387 D1 -3.13094 0.00000 -0.00007 -0.00015 -0.00022 -3.13116 D2 1.11764 0.00000 -0.00009 -0.00003 -0.00013 1.11752 D3 -0.99614 0.00000 -0.00012 -0.00003 -0.00015 -0.99629 D4 -0.00297 0.00000 -0.00006 -0.00001 -0.00006 -0.00304 D5 -2.03758 0.00000 -0.00007 0.00011 0.00003 -2.03754 D6 2.13182 0.00000 -0.00010 0.00011 0.00001 2.13183 D7 3.13478 0.00000 -0.00002 0.00002 0.00000 3.13478 D8 -0.01064 0.00000 -0.00001 -0.00002 -0.00003 -0.01066 D9 0.00724 0.00000 -0.00004 -0.00012 -0.00016 0.00708 D10 -3.13818 0.00000 -0.00003 -0.00016 -0.00019 -3.13837 D11 -3.01666 0.00000 0.00009 0.00029 0.00037 -3.01629 D12 -0.99280 0.00000 0.00010 0.00026 0.00036 -0.99244 D13 1.15723 0.00000 0.00010 0.00029 0.00039 1.15762 D14 -0.87668 0.00000 0.00005 0.00037 0.00042 -0.87626 D15 1.14718 0.00000 0.00006 0.00035 0.00041 1.14759 D16 -2.98597 0.00000 0.00006 0.00038 0.00043 -2.98553 D17 1.14085 0.00000 0.00005 0.00034 0.00039 1.14124 D18 -3.11847 0.00000 0.00007 0.00032 0.00039 -3.11809 D19 -0.96844 0.00000 0.00006 0.00035 0.00041 -0.96803 D20 1.05205 0.00000 0.00012 -0.00021 -0.00009 1.05196 D21 -2.08421 0.00000 0.00011 -0.00021 -0.00010 -2.08430 D22 -1.04551 0.00000 0.00013 -0.00018 -0.00005 -1.04557 D23 2.10141 0.00000 0.00012 -0.00018 -0.00006 2.10135 D24 -3.08590 0.00000 0.00012 -0.00016 -0.00004 -3.08594 D25 0.06103 0.00000 0.00011 -0.00017 -0.00006 0.06097 D26 -3.13876 0.00000 0.00002 -0.00002 0.00000 -3.13876 D27 -0.00291 0.00000 0.00003 0.00011 0.00014 -0.00277 D28 0.00833 0.00000 0.00001 -0.00002 -0.00001 0.00832 D29 -3.13901 0.00000 0.00002 0.00011 0.00013 -3.13888 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-8.888835D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3336 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0971 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1013 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5502 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5049 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0887 -DE/DX = 0.0 ! ! R11 R(9,11) 1.087 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3338 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8471 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.2181 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.9303 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.6689 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.5064 -DE/DX = 0.0 ! ! A6 A(1,3,6) 113.4631 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.5402 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.1318 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.2897 -DE/DX = 0.0 ! ! A10 A(3,6,7) 107.8261 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.4319 -DE/DX = 0.0 ! ! A12 A(3,6,12) 113.4811 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.9255 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.015 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.9319 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.7304 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.8463 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.423 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.5809 -DE/DX = 0.0 ! ! A20 A(6,12,14) 125.4819 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9365 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.864 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6037 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5315 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.3894 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.0363 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -57.0748 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -0.1702 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -116.7445 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 122.1444 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 179.6097 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -0.6094 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 0.4148 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.8043 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -172.8421 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -56.8833 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 66.3047 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -50.2301 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 65.7286 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -171.0834 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 65.3659 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -178.6754 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -55.4874 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 60.2779 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -119.4163 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -59.9036 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 120.4022 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -176.809 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 3.4967 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) -179.8377 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -0.167 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.4774 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389097 -0.391191 -0.312904 2 1 0 -0.828361 -1.170628 -0.829652 3 6 0 -0.713725 0.949717 -0.218681 4 1 0 -1.358270 1.650307 0.326610 5 1 0 -0.581741 1.366808 -1.229339 6 6 0 0.674015 0.894818 0.469998 7 1 0 1.023669 1.929043 0.605976 8 1 0 0.567595 0.459449 1.471198 9 6 0 -2.588122 -0.679610 0.194687 10 1 0 -3.180165 0.065268 0.723733 11 1 0 -3.028253 -1.668922 0.099710 12 6 0 1.703491 0.128525 -0.315864 13 1 0 1.922832 0.518780 -1.312222 14 6 0 2.342831 -0.964013 0.104457 15 1 0 3.079846 -1.470773 -0.513055 16 1 0 2.156157 -1.391180 1.087848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090401 0.000000 3 C 1.504341 2.209590 0.000000 4 H 2.139543 3.094417 1.097090 0.000000 5 H 2.140616 2.580534 1.101279 1.761915 0.000000 6 C 2.554053 2.865709 1.550198 2.172903 2.165050 7 H 3.471206 3.885744 2.158164 2.414409 2.502365 8 H 2.781233 3.146387 2.176656 2.537160 3.071999 9 C 1.333603 2.094547 2.517727 2.637888 3.200195 10 H 2.119173 3.077568 2.784551 2.447317 3.501472 11 H 2.118886 2.439577 3.509371 3.722581 4.119157 12 C 3.135955 2.891721 2.554747 3.478933 2.755008 13 H 3.577088 3.264359 2.886688 3.838197 2.645545 14 C 3.798632 3.312357 3.620678 4.536758 3.970499 15 H 4.601849 3.932481 4.509613 5.490269 4.687446 16 H 3.940929 3.554266 3.927218 4.709706 4.524593 6 7 8 9 10 6 C 0.000000 7 H 1.100168 0.000000 8 H 1.096939 1.765311 0.000000 9 C 3.632652 4.474289 3.589636 0.000000 10 H 3.950600 4.599972 3.841847 1.088690 0.000000 11 H 4.518480 5.442401 4.397848 1.086956 1.849296 12 C 1.504860 2.133967 2.143213 4.396782 4.993482 13 H 2.208451 2.544960 3.096388 4.904653 5.512837 14 C 2.524643 3.218927 2.654372 4.939972 5.652115 15 H 3.514318 4.127814 3.738238 5.766516 6.563293 16 H 2.793613 3.540991 2.468869 4.879781 5.543479 11 12 13 14 15 11 H 0.000000 12 C 5.078673 0.000000 13 H 5.594000 1.092309 0.000000 14 C 5.417145 1.333816 2.093336 0.000000 15 H 6.141956 2.119196 2.436324 1.086884 0.000000 16 H 5.285042 2.117739 3.076155 1.088291 1.849980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383655 -0.400429 -0.317361 2 1 0 -0.815392 -1.187601 -0.813759 3 6 0 -0.713882 0.944515 -0.242741 4 1 0 -1.365942 1.653098 0.282936 5 1 0 -0.573911 1.342561 -1.259983 6 6 0 0.667540 0.907978 0.459720 7 1 0 1.012292 1.945906 0.578974 8 1 0 0.553284 0.491570 1.468097 9 6 0 -2.586360 -0.683428 0.184545 10 1 0 -3.185923 0.069314 0.693614 11 1 0 -3.022124 -1.675994 0.104577 12 6 0 1.706991 0.130489 -0.301633 13 1 0 1.934275 0.502300 -1.303251 14 6 0 2.346185 -0.951402 0.145589 15 1 0 3.090709 -1.467241 -0.455171 16 1 0 2.151817 -1.360247 1.135257 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1054500 1.8563811 1.6103588 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18299 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62994 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39004 -0.36727 -0.36041 -0.33537 Alpha occ. eigenvalues -- -0.32804 -0.25785 -0.24530 Alpha virt. eigenvalues -- 0.01896 0.02875 0.11465 0.12531 0.13010 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18027 0.18908 Alpha virt. eigenvalues -- 0.19362 0.20126 0.23667 0.29428 0.31096 Alpha virt. eigenvalues -- 0.37094 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53909 0.55685 0.57958 0.61595 0.62902 Alpha virt. eigenvalues -- 0.63980 0.66329 0.67687 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83432 0.84659 0.85764 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89643 0.92161 0.92669 Alpha virt. eigenvalues -- 0.93610 0.96696 0.97786 1.00037 1.07863 Alpha virt. eigenvalues -- 1.14004 1.15093 1.23568 1.27753 1.38524 Alpha virt. eigenvalues -- 1.42078 1.47736 1.51554 1.57193 1.63029 Alpha virt. eigenvalues -- 1.68435 1.71005 1.80590 1.84176 1.87286 Alpha virt. eigenvalues -- 1.89315 1.94667 1.98398 1.98787 2.05191 Alpha virt. eigenvalues -- 2.09377 2.17601 2.19312 2.23506 2.24567 Alpha virt. eigenvalues -- 2.33401 2.36191 2.43006 2.48730 2.50197 Alpha virt. eigenvalues -- 2.57096 2.61792 2.77960 2.79478 2.87495 Alpha virt. eigenvalues -- 2.89330 4.10885 4.13187 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771127 0.366789 0.396001 -0.039719 -0.036258 -0.046178 2 H 0.366789 0.593631 -0.058083 0.005395 -0.001111 -0.003511 3 C 0.396001 -0.058083 5.066796 0.363189 0.365005 0.344345 4 H -0.039719 0.005395 0.363189 0.596545 -0.034633 -0.029088 5 H -0.036258 -0.001111 0.365005 -0.034633 0.606810 -0.045818 6 C -0.046178 -0.003511 0.344345 -0.029088 -0.045818 5.052054 7 H 0.005399 0.000062 -0.037631 -0.003730 -0.002239 0.359601 8 H -0.002273 0.000037 -0.036374 -0.002259 0.005777 0.365762 9 C 0.685393 -0.045464 -0.034875 -0.006152 0.000221 -0.000979 10 H -0.034917 0.005910 -0.012370 0.007216 0.000193 0.000134 11 H -0.026044 -0.007779 0.005046 0.000049 -0.000217 -0.000119 12 C -0.003549 0.008096 -0.046795 0.004308 -0.005496 0.402628 13 H -0.000439 0.000132 -0.001343 -0.000071 0.004440 -0.058217 14 C 0.000575 0.002273 -0.001490 -0.000091 0.000216 -0.035082 15 H -0.000029 0.000036 -0.000124 0.000003 0.000004 0.005031 16 H 0.000022 0.000054 0.000224 -0.000008 0.000022 -0.012318 7 8 9 10 11 12 1 C 0.005399 -0.002273 0.685393 -0.034917 -0.026044 -0.003549 2 H 0.000062 0.000037 -0.045464 0.005910 -0.007779 0.008096 3 C -0.037631 -0.036374 -0.034875 -0.012370 0.005046 -0.046795 4 H -0.003730 -0.002259 -0.006152 0.007216 0.000049 0.004308 5 H -0.002239 0.005777 0.000221 0.000193 -0.000217 -0.005496 6 C 0.359601 0.365762 -0.000979 0.000134 -0.000119 0.402628 7 H 0.604326 -0.033752 -0.000035 -0.000015 0.000003 -0.034317 8 H -0.033752 0.589725 0.001505 0.000049 -0.000046 -0.039245 9 C -0.000035 0.001505 5.009190 0.367732 0.366551 0.000197 10 H -0.000015 0.000049 0.367732 0.577884 -0.044168 0.000009 11 H 0.000003 -0.000046 0.366551 -0.044168 0.569428 0.000002 12 C -0.034317 -0.039245 0.000197 0.000009 0.000002 4.767258 13 H -0.002075 0.005397 -0.000007 0.000000 0.000000 0.366366 14 C 0.000967 -0.006400 0.000122 -0.000001 0.000002 0.684278 15 H -0.000211 0.000060 0.000001 0.000000 0.000000 -0.024835 16 H 0.000149 0.006851 -0.000009 0.000000 0.000000 -0.034786 13 14 15 16 1 C -0.000439 0.000575 -0.000029 0.000022 2 H 0.000132 0.002273 0.000036 0.000054 3 C -0.001343 -0.001490 -0.000124 0.000224 4 H -0.000071 -0.000091 0.000003 -0.000008 5 H 0.004440 0.000216 0.000004 0.000022 6 C -0.058217 -0.035082 0.005031 -0.012318 7 H -0.002075 0.000967 -0.000211 0.000149 8 H 0.005397 -0.006400 0.000060 0.006851 9 C -0.000007 0.000122 0.000001 -0.000009 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 0.000002 0.000000 0.000000 12 C 0.366366 0.684278 -0.024835 -0.034786 13 H 0.612360 -0.047393 -0.008274 0.006123 14 C -0.047393 5.007553 0.364647 0.369252 15 H -0.008274 0.364647 0.568985 -0.043573 16 H 0.006123 0.369252 -0.043573 0.570655 Mulliken atomic charges: 1 1 C -0.035901 2 H 0.133534 3 C -0.311521 4 H 0.139046 5 H 0.143084 6 C -0.298245 7 H 0.143497 8 H 0.145186 9 C -0.343392 10 H 0.132346 11 H 0.137292 12 C -0.044120 13 H 0.123000 14 C -0.339428 15 H 0.138280 16 H 0.137342 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097633 3 C -0.029391 6 C -0.009562 9 C -0.073754 12 C 0.078880 14 C -0.063806 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.1693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3578 Z= -0.0770 Tot= 0.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1578 YY= -36.8584 ZZ= -38.0943 XY= -0.6753 XZ= -1.6054 YZ= -0.0478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1210 YY= 1.1784 ZZ= -0.0575 XY= -0.6753 XZ= -1.6054 YZ= -0.0478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9411 YYY= 0.1229 ZZZ= -0.1777 XYY= -0.4406 XXY= -4.3078 XXZ= 0.8165 XZZ= 3.4678 YZZ= 0.6894 YYZ= -0.0974 XYZ= -1.6181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0342 YYYY= -212.1196 ZZZZ= -92.1527 XXXY= -9.6300 XXXZ= -24.4456 YYYX= 3.9224 YYYZ= 1.4179 ZZZX= -1.1587 ZZZY= -2.1091 XXYY= -153.7084 XXZZ= -148.1142 YYZZ= -51.0914 XXYZ= 1.7927 YYXZ= 0.5394 ZZXY= -3.0975 N-N= 2.156805887772D+02 E-N=-9.733629535846D+02 KE= 2.322206434198D+02 1|1|UNPC-CHWS-136|FOpt|RB3LYP|6-31G(d)|C6H10|JM3109|08-Dec-2011|0||# o pt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1.389 0973378,-0.3911909823,-0.3129044505|H,-0.8283614903,-1.1706275828,-0.8 296517551|C,-0.7137245067,0.9497170529,-0.2186805305|H,-1.3582702185,1 .6503073865,0.326609824|H,-0.5817410594,1.366808475,-1.2293388944|C,0. 6740149864,0.894817906,0.4699975602|H,1.0236686252,1.9290434797,0.6059 758971|H,0.5675946097,0.4594488046,1.4711984584|C,-2.5881224771,-0.679 6100058,0.1946872646|H,-3.1801653525,0.0652679727,0.7237325538|H,-3.02 8253189,-1.6689218274,0.099709854|C,1.7034909172,0.128524926,-0.315864 1004|H,1.9228318964,0.5187802457,-1.3122224983|C,2.3428307889,-0.96401 33327,0.1044568282|H,3.0798464038,-1.4707725596,-0.5130545054|H,2.1561 574036,-1.3911799487,1.0878484742||Version=IA32W-G09RevB.01|State=1-A| HF=-234.6113293|RMSD=3.810e-009|RMSF=1.133e-005|Dipole=0.0597761,0.141 1139,-0.028138|Quadrupole=-0.8591771,0.8804958,-0.0213187,-0.4731165,- 1.1954498,-0.009157|PG=C01 [X(C6H10)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 7 minutes 10.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 17:01:27 2011.