Entering Link 1 = C:\G09W\l1.exe PID= 2284. 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\jm_anti1.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 -0.00212 1.937 -0.41981 H 0.20185 2.43185 -1.34633 C -0.57586 0.50787 -0.42016 H -1.17244 0.36325 -1.29655 H -1.1812 0.36635 0.45072 C 0.58027 -0.50943 -0.41256 H 1.18561 -0.36791 -1.28344 H 1.17686 -0.36481 0.46384 C 0.24445 2.5679 0.75396 H 0.04049 2.07306 1.68047 H 0.64309 3.56087 0.7542 C 0.00653 -1.93856 -0.4129 H -0.18815 -2.43669 -1.33966 C -0.2518 -2.5653 0.76057 H -0.65044 -3.55827 0.76033 H -0.05713 -2.06717 1.68732 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) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 90.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 150.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -90.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) -180.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 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 -0.002117 1.937003 -0.419813 2 1 0 0.201847 2.431845 -1.346328 3 6 0 -0.575860 0.507871 -0.420156 4 1 0 -1.172445 0.363252 -1.296553 5 1 0 -1.181201 0.366348 0.450725 6 6 0 0.580271 -0.509431 -0.412560 7 1 0 1.185612 -0.367908 -1.283440 8 1 0 1.176856 -0.364811 0.463838 9 6 0 0.244448 2.567901 0.753959 10 1 0 0.040486 2.073058 1.680473 11 1 0 0.643087 3.560870 0.754197 12 6 0 0.006528 -1.938563 -0.412902 13 1 0 -0.188148 -2.436689 -1.339656 14 6 0 -0.251800 -2.565301 0.760568 15 1 0 -0.650438 -3.558270 0.760330 16 1 0 -0.057126 -2.067174 1.687321 --------------------------------------------------------------------- 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 2.483995 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 3.109057 1.540000 2.148263 2.148263 7 H 2.732978 2.968226 2.148263 2.468846 3.024610 8 H 2.732978 3.471114 2.148263 3.024610 2.468846 9 C 1.355200 2.105120 2.509019 3.327561 2.640315 10 H 2.105120 3.052261 2.691159 3.641061 2.432624 11 H 2.105120 2.425200 3.490808 4.210284 3.691218 12 C 3.875582 4.473243 2.514809 2.732978 2.732978 13 H 4.473243 4.884134 3.109057 2.968226 3.471114 14 C 4.661157 5.442084 3.308098 3.695370 3.091012 15 H 5.657834 6.406706 4.234692 4.458878 3.972429 16 H 4.525094 5.432428 3.367700 4.006796 2.952075 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 3.308098 3.695370 3.091012 0.000000 10 H 3.367700 4.006796 2.952075 1.070000 0.000000 11 H 4.234691 4.458878 3.972429 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.661157 4.525094 13 H 2.272510 2.483995 3.067328 5.442084 5.432428 14 C 2.509019 3.327561 2.640315 5.157138 4.737725 15 H 3.490808 4.210284 3.691218 6.191190 5.747687 16 H 2.691159 3.641061 2.432625 4.737725 4.141389 11 12 13 14 15 11 H 0.000000 12 C 5.657834 0.000000 13 H 6.406706 1.070000 0.000000 14 C 6.191190 1.355200 2.105120 0.000000 15 H 7.235703 2.105120 2.425200 1.070000 0.000000 16 H 5.747686 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725963 -1.796667 -0.408222 2 1 0 0.725963 -2.331667 -1.334869 3 6 0 0.725963 -0.256667 -0.408222 4 1 0 1.230366 0.100000 -1.281873 5 1 0 1.230366 0.100000 0.465430 6 6 0 -0.725963 0.256667 -0.408222 7 1 0 -1.230366 -0.100000 -1.281873 8 1 0 -1.230366 -0.100000 0.465430 9 6 0 0.725963 -2.474267 0.765416 10 1 0 0.725962 -1.939267 1.692063 11 1 0 0.725963 -3.544267 0.765416 12 6 0 -0.725963 1.796667 -0.408222 13 1 0 -0.725963 2.331667 -1.334869 14 6 0 -0.725963 2.474267 0.765416 15 1 0 -0.725963 3.544267 0.765416 16 1 0 -0.725962 1.939267 1.692063 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446143 1.5936742 1.4954342 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 214.4362348897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19752044. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600678682 A.U. after 13 cycles Convg = 0.5452D-08 -V/T = 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18590 -10.18590 -10.18019 -10.17999 -10.17260 Alpha occ. eigenvalues -- -10.17260 -0.80624 -0.76110 -0.70448 -0.62902 Alpha occ. eigenvalues -- -0.55675 -0.55187 -0.47788 -0.46591 -0.42269 Alpha occ. eigenvalues -- -0.41435 -0.38371 -0.37824 -0.36590 -0.34306 Alpha occ. eigenvalues -- -0.32265 -0.25484 -0.23922 Alpha virt. eigenvalues -- 0.01170 0.02665 0.10677 0.12464 0.12901 Alpha virt. eigenvalues -- 0.15623 0.16503 0.16913 0.19337 0.19505 Alpha virt. eigenvalues -- 0.19988 0.20638 0.24535 0.28906 0.30609 Alpha virt. eigenvalues -- 0.34101 0.36371 0.49314 0.50330 0.52574 Alpha virt. eigenvalues -- 0.54470 0.54883 0.59135 0.59430 0.59630 Alpha virt. eigenvalues -- 0.64883 0.66732 0.67265 0.68333 0.69979 Alpha virt. eigenvalues -- 0.72738 0.76116 0.81921 0.85208 0.87117 Alpha virt. eigenvalues -- 0.87508 0.90782 0.91008 0.91326 0.92607 Alpha virt. eigenvalues -- 0.95097 0.97135 0.99274 0.99720 1.10413 Alpha virt. eigenvalues -- 1.18074 1.23513 1.23983 1.34191 1.38149 Alpha virt. eigenvalues -- 1.38586 1.46642 1.48883 1.59012 1.59654 Alpha virt. eigenvalues -- 1.68080 1.71226 1.76136 1.83055 1.87568 Alpha virt. eigenvalues -- 1.93704 1.97368 2.01623 2.02231 2.06816 Alpha virt. eigenvalues -- 2.08626 2.14441 2.19116 2.25360 2.26539 Alpha virt. eigenvalues -- 2.30761 2.38017 2.43162 2.44130 2.48382 Alpha virt. eigenvalues -- 2.60203 2.67792 2.73264 2.75370 2.82903 Alpha virt. eigenvalues -- 2.85470 4.10850 4.14794 4.18938 4.35473 Alpha virt. eigenvalues -- 4.39969 4.51309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837288 0.368247 0.369365 -0.030076 -0.033269 -0.048087 2 H 0.368247 0.594966 -0.047173 -0.003836 0.004408 0.000773 3 C 0.369365 -0.047173 5.038714 0.368169 0.375044 0.367127 4 H -0.030076 -0.003836 0.368169 0.594857 -0.035512 -0.041053 5 H -0.033269 0.004408 0.375044 -0.035512 0.572312 -0.037697 6 C -0.048087 0.000773 0.367127 -0.041053 -0.037697 5.038714 7 H -0.001064 0.001845 -0.041053 -0.005079 0.006203 0.368169 8 H -0.002267 -0.000094 -0.037697 0.006203 -0.005141 0.375044 9 C 0.674840 -0.047086 -0.036617 0.004018 -0.008605 -0.006948 10 H -0.039150 0.006096 -0.011854 0.000200 0.005598 0.000364 11 H -0.028603 -0.007543 0.004879 -0.000228 0.000087 -0.000028 12 C 0.005788 -0.000142 -0.048087 -0.001064 -0.002267 0.369365 13 H -0.000142 0.000004 0.000773 0.001845 -0.000094 -0.047173 14 C 0.000204 -0.000001 -0.006948 0.000043 0.004541 -0.036617 15 H 0.000003 0.000000 -0.000028 0.000001 -0.000150 0.004879 16 H -0.000073 0.000001 0.000364 0.000071 0.000864 -0.011854 7 8 9 10 11 12 1 C -0.001064 -0.002267 0.674840 -0.039150 -0.028603 0.005788 2 H 0.001845 -0.000094 -0.047086 0.006096 -0.007543 -0.000142 3 C -0.041053 -0.037697 -0.036617 -0.011854 0.004879 -0.048087 4 H -0.005079 0.006203 0.004018 0.000200 -0.000228 -0.001064 5 H 0.006203 -0.005141 -0.008605 0.005598 0.000087 -0.002267 6 C 0.368169 0.375044 -0.006948 0.000364 -0.000028 0.369365 7 H 0.594857 -0.035512 0.000043 0.000071 0.000001 -0.030076 8 H -0.035512 0.572312 0.004541 0.000864 -0.000150 -0.033269 9 C 0.000043 0.004541 5.003978 0.373060 0.369127 0.000204 10 H 0.000071 0.000864 0.373060 0.570968 -0.041841 -0.000073 11 H 0.000001 -0.000150 0.369127 -0.041841 0.566112 0.000003 12 C -0.030076 -0.033269 0.000204 -0.000073 0.000003 4.837288 13 H -0.003836 0.004408 -0.000001 0.000001 0.000000 0.368247 14 C 0.004018 -0.008605 -0.000015 -0.000011 0.000000 0.674840 15 H -0.000228 0.000087 0.000000 0.000000 0.000000 -0.028603 16 H 0.000200 0.005598 -0.000011 0.000038 0.000000 -0.039150 13 14 15 16 1 C -0.000142 0.000204 0.000003 -0.000073 2 H 0.000004 -0.000001 0.000000 0.000001 3 C 0.000773 -0.006948 -0.000028 0.000364 4 H 0.001845 0.000043 0.000001 0.000071 5 H -0.000094 0.004541 -0.000150 0.000864 6 C -0.047173 -0.036617 0.004879 -0.011854 7 H -0.003836 0.004018 -0.000228 0.000200 8 H 0.004408 -0.008605 0.000087 0.005598 9 C -0.000001 -0.000015 0.000000 -0.000011 10 H 0.000001 -0.000011 0.000000 0.000038 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.368247 0.674840 -0.028603 -0.039150 13 H 0.594966 -0.047086 -0.007543 0.006096 14 C -0.047086 5.003978 0.369127 0.373060 15 H -0.007543 0.369127 0.566112 -0.041841 16 H 0.006096 0.373060 -0.041841 0.570968 Mulliken atomic charges: 1 1 C -0.073003 2 H 0.129537 3 C -0.294978 4 H 0.141441 5 H 0.153678 6 C -0.294978 7 H 0.141441 8 H 0.153678 9 C -0.330528 10 H 0.135670 11 H 0.138184 12 C -0.073003 13 H 0.129537 14 C -0.330528 15 H 0.138184 16 H 0.135670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056534 3 C 0.000142 6 C 0.000142 9 C -0.056675 12 C 0.056534 14 C -0.056675 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 834.5262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3829 Tot= 0.3829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1301 YY= -37.5812 ZZ= -35.3206 XY= 0.4445 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1195 YY= 0.4294 ZZ= 2.6901 XY= 0.4445 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6076 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3076 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1863 XYZ= 0.6934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1816 YYYY= -756.7455 ZZZZ= -149.9664 XXXY= 141.7169 XXXZ= 0.0000 YYYX= 117.4885 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.8982 XXZZ= -55.1821 YYZZ= -154.2137 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 39.1694 N-N= 2.144362348897D+02 E-N=-9.710111512333D+02 KE= 2.323563288561D+02 Symmetry A KE= 1.175145564125D+02 Symmetry B KE= 1.148417724436D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010716136 -0.007902338 0.041254085 2 1 0.002863292 0.003580148 -0.012667713 3 6 0.032687853 0.027216232 -0.007049042 4 1 -0.012810242 -0.004144097 -0.013107709 5 1 -0.010579049 -0.002911435 0.012363393 6 6 -0.032616043 -0.027241624 -0.007279813 7 1 0.012941048 0.004097845 -0.012993261 8 1 0.010454654 0.002955420 0.012458408 9 6 -0.004838272 -0.012102214 -0.038425594 10 1 -0.002032116 -0.001977574 0.012641398 11 1 0.005463711 0.010671705 0.004969351 12 6 0.010302258 0.008048682 0.041331153 13 1 -0.002736246 -0.003625071 -0.012683008 14 6 0.005223375 0.011966043 -0.038417820 15 1 -0.005513433 -0.010654124 0.004952129 16 1 0.001905348 0.002022399 0.012654043 ------------------------------------------------------------------- Cartesian Forces: Max 0.041331153 RMS 0.016493164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019868726 RMS 0.007776231 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.31171063D-02 EMin= 2.36823794D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07781907 RMS(Int)= 0.00231801 Iteration 2 RMS(Cart)= 0.00281050 RMS(Int)= 0.00013679 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00013674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013674 ClnCor: largest displacement from symmetrization is 8.07D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01317 0.00000 0.03417 0.03417 2.05618 R2 2.91018 -0.01061 0.00000 -0.03558 -0.03558 2.87459 R3 2.56096 -0.01987 0.00000 -0.03597 -0.03597 2.52499 R4 2.02201 0.01844 0.00000 0.04784 0.04784 2.06985 R5 2.02201 0.01643 0.00000 0.04263 0.04263 2.06464 R6 2.91018 0.00816 0.00000 0.02737 0.02737 2.93755 R7 2.02201 0.01844 0.00000 0.04784 0.04784 2.06985 R8 2.02201 0.01643 0.00000 0.04263 0.04263 2.06464 R9 2.91018 -0.01061 0.00000 -0.03558 -0.03558 2.87459 R10 2.02201 0.01225 0.00000 0.03178 0.03178 2.05378 R11 2.02201 0.01194 0.00000 0.03098 0.03098 2.05299 R12 2.02201 0.01317 0.00000 0.03417 0.03417 2.05618 R13 2.56096 -0.01987 0.00000 -0.03597 -0.03597 2.52499 R14 2.02201 0.01194 0.00000 0.03098 0.03098 2.05299 R15 2.02201 0.01225 0.00000 0.03178 0.03178 2.05378 A1 2.09440 -0.00899 0.00000 -0.04237 -0.04249 2.05190 A2 2.09440 -0.00386 0.00000 -0.01272 -0.01286 2.08153 A3 2.09440 0.01284 0.00000 0.05509 0.05496 2.14935 A4 1.91063 -0.00131 0.00000 0.00373 0.00367 1.91430 A5 1.91063 -0.00234 0.00000 -0.00439 -0.00455 1.90608 A6 1.91063 0.00848 0.00000 0.04406 0.04381 1.95445 A7 1.91063 -0.00039 0.00000 -0.02675 -0.02693 1.88371 A8 1.91063 -0.00276 0.00000 -0.01198 -0.01236 1.89828 A9 1.91063 -0.00169 0.00000 -0.00468 -0.00496 1.90568 A10 1.91063 -0.00276 0.00000 -0.01198 -0.01236 1.89828 A11 1.91063 -0.00169 0.00000 -0.00468 -0.00496 1.90568 A12 1.91063 0.00848 0.00000 0.04406 0.04381 1.95445 A13 1.91063 -0.00039 0.00000 -0.02675 -0.02693 1.88371 A14 1.91063 -0.00131 0.00000 0.00373 0.00367 1.91430 A15 1.91063 -0.00234 0.00000 -0.00439 -0.00455 1.90608 A16 2.09440 0.00216 0.00000 0.01248 0.01248 2.10687 A17 2.09440 0.00394 0.00000 0.02273 0.02273 2.11713 A18 2.09440 -0.00610 0.00000 -0.03521 -0.03521 2.05919 A19 2.09440 -0.00899 0.00000 -0.04237 -0.04249 2.05190 A20 2.09440 0.01284 0.00000 0.05509 0.05496 2.14935 A21 2.09440 -0.00386 0.00000 -0.01272 -0.01286 2.08153 A22 2.09440 0.00394 0.00000 0.02273 0.02273 2.11713 A23 2.09440 0.00216 0.00000 0.01248 0.01248 2.10687 A24 2.09440 -0.00610 0.00000 -0.03521 -0.03521 2.05919 D1 -0.52360 -0.00236 0.00000 -0.07853 -0.07857 -0.60217 D2 -2.61799 0.00035 0.00000 -0.04537 -0.04521 -2.66320 D3 1.57080 -0.00135 0.00000 -0.06393 -0.06375 1.50705 D4 2.61799 -0.00158 0.00000 -0.04773 -0.04797 2.57002 D5 0.52360 0.00113 0.00000 -0.01457 -0.01461 0.50899 D6 -1.57080 -0.00057 0.00000 -0.03314 -0.03315 -1.60395 D7 -3.14159 -0.00056 0.00000 -0.00824 -0.00810 3.13350 D8 0.00000 -0.00060 0.00000 -0.00932 -0.00918 -0.00918 D9 0.00000 -0.00133 0.00000 -0.03904 -0.03919 -0.03919 D10 -3.14159 -0.00138 0.00000 -0.04012 -0.04027 3.10132 D11 -1.04720 0.00163 0.00000 0.02875 0.02873 -1.01847 D12 1.04720 -0.00157 0.00000 -0.01421 -0.01412 1.03307 D13 3.14159 -0.00027 0.00000 0.00454 0.00465 -3.13694 D14 1.04720 0.00353 0.00000 0.05297 0.05280 1.10000 D15 3.14159 0.00033 0.00000 0.01001 0.00995 -3.13164 D16 -1.04720 0.00163 0.00000 0.02875 0.02873 -1.01847 D17 3.14159 0.00033 0.00000 0.01001 0.00995 -3.13164 D18 -1.04720 -0.00287 0.00000 -0.03295 -0.03290 -1.08009 D19 1.04720 -0.00157 0.00000 -0.01421 -0.01412 1.03307 D20 1.57080 -0.00135 0.00000 -0.06393 -0.06375 1.50705 D21 -1.57080 -0.00057 0.00000 -0.03314 -0.03315 -1.60395 D22 -0.52360 -0.00236 0.00000 -0.07853 -0.07857 -0.60217 D23 2.61799 -0.00158 0.00000 -0.04773 -0.04797 2.57002 D24 -2.61799 0.00035 0.00000 -0.04537 -0.04521 -2.66320 D25 0.52360 0.00113 0.00000 -0.01457 -0.01461 0.50899 D26 -3.14159 -0.00138 0.00000 -0.04012 -0.04027 3.10132 D27 0.00000 -0.00133 0.00000 -0.03904 -0.03919 -0.03919 D28 0.00000 -0.00060 0.00000 -0.00932 -0.00918 -0.00918 D29 -3.14159 -0.00056 0.00000 -0.00824 -0.00810 3.13350 Item Value Threshold Converged? Maximum Force 0.019869 0.000450 NO RMS Force 0.007776 0.000300 NO Maximum Displacement 0.297366 0.001800 NO RMS Displacement 0.077104 0.001200 NO Predicted change in Energy=-7.114637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003059 1.949420 -0.396667 2 1 0 0.242238 2.391890 -1.359982 3 6 0 -0.561524 0.534476 -0.393678 4 1 0 -1.185846 0.382431 -1.280707 5 1 0 -1.191680 0.398573 0.488435 6 6 0 0.565670 -0.535942 -0.386132 7 1 0 1.198854 -0.387031 -1.267392 8 1 0 1.186956 -0.396902 0.501765 9 6 0 0.226875 2.646514 0.719815 10 1 0 -0.016089 2.230417 1.693982 11 1 0 0.661204 3.641686 0.684522 12 6 0 0.007238 -1.950897 -0.389704 13 1 0 -0.228400 -2.396783 -1.353855 14 6 0 -0.233887 -2.644034 0.726881 15 1 0 -0.667859 -3.639333 0.690764 16 1 0 -0.000692 -2.224484 1.701953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088084 0.000000 3 C 1.521170 2.242714 0.000000 4 H 2.153129 2.466502 1.095315 0.000000 5 H 2.145076 3.073448 1.092561 1.769225 0.000000 6 C 2.549625 3.102450 1.554484 2.170595 2.174044 7 H 2.767988 2.940423 2.170595 2.505802 3.068348 8 H 2.780026 3.483670 2.174044 3.068348 2.508160 9 C 1.336167 2.095382 2.514387 3.335257 2.668159 10 H 2.109489 3.069121 2.744456 3.692175 2.488174 11 H 2.115179 2.432595 3.508893 4.230421 3.740242 12 C 3.900337 4.456060 2.549625 2.767988 2.780026 13 H 4.456060 4.811749 3.102450 2.940423 3.483670 14 C 4.734497 5.471949 3.386138 3.754481 3.198700 15 H 5.732244 6.435020 4.313699 4.508835 4.076764 16 H 4.671797 5.544851 3.509710 4.134835 3.125941 6 7 8 9 10 6 C 0.000000 7 H 1.095315 0.000000 8 H 1.092561 1.769225 0.000000 9 C 3.386138 3.754481 3.198700 0.000000 10 H 3.509710 4.134835 3.125941 1.086816 0.000000 11 H 4.313699 4.508835 4.076764 1.086396 1.862636 12 C 1.521170 2.153129 2.145076 4.734497 4.671797 13 H 2.242714 2.466502 3.073448 5.471949 5.544851 14 C 2.514387 3.335257 2.668159 5.310579 4.974233 15 H 3.508893 4.230421 3.740242 6.349272 5.990427 16 H 2.744456 3.692175 2.488174 4.974233 4.454935 11 12 13 14 15 11 H 0.000000 12 C 5.732244 0.000000 13 H 6.435020 1.088084 0.000000 14 C 6.349272 1.336167 2.095382 0.000000 15 H 7.401330 2.115179 2.432595 1.086396 0.000000 16 H 5.990427 2.109489 3.069121 1.086816 1.862636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430010 1.902169 -0.388464 2 1 0 0.763506 2.281511 -1.352211 3 6 0 -0.430010 0.647454 -0.385184 4 1 0 -1.076494 0.641032 -1.269341 5 1 0 -1.070636 0.653035 0.499834 6 6 0 0.430010 -0.647454 -0.385184 7 1 0 1.076494 -0.641032 -1.269341 8 1 0 1.070636 -0.653035 0.499834 9 6 0 0.814669 2.527227 0.728085 10 1 0 0.489381 2.173043 1.702718 11 1 0 1.459895 3.400533 0.692379 12 6 0 -0.430010 -1.902169 -0.388464 13 1 0 -0.763506 -2.281511 -1.352211 14 6 0 -0.814669 -2.527227 0.728085 15 1 0 -1.459895 -3.400533 0.692379 16 1 0 -0.489381 -2.173043 1.702718 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2420573 1.5286999 1.4458095 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 213.0857354569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19752044. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608556647 A.U. after 14 cycles Convg = 0.3905D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002757142 -0.005302714 0.005876262 2 1 0.001266936 -0.000788483 -0.001768443 3 6 0.008040259 0.007896212 -0.002937294 4 1 -0.002485959 -0.000781389 -0.000008450 5 1 -0.001393726 -0.001984033 0.001102726 6 6 -0.008010555 -0.007906715 -0.002989730 7 1 0.002485933 0.000781398 0.000013698 8 1 0.001382639 0.001987953 0.001109601 9 6 -0.000637034 -0.000850702 -0.006266378 10 1 0.000416205 0.001581772 0.001924898 11 1 -0.000275943 0.000348003 0.002087361 12 6 0.002698201 0.005323555 0.005884771 13 1 -0.001249134 0.000782188 -0.001783835 14 6 0.000699824 0.000828500 -0.006262653 15 1 0.000255002 -0.000340598 0.002091242 16 1 -0.000435505 -0.001574948 0.001926224 ------------------------------------------------------------------- Cartesian Forces: Max 0.008040259 RMS 0.003393905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005394032 RMS 0.001670161 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.88D-03 DEPred=-7.11D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7165D-01 Trust test= 1.11D+00 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01235 0.01250 Eigenvalues --- 0.02679 0.02681 0.02681 0.02724 0.04036 Eigenvalues --- 0.04036 0.05228 0.05343 0.09056 0.09074 Eigenvalues --- 0.12685 0.12710 0.14826 0.15995 0.15996 Eigenvalues --- 0.16000 0.16000 0.16018 0.20241 0.21978 Eigenvalues --- 0.22001 0.22243 0.27332 0.28519 0.28802 Eigenvalues --- 0.37039 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38806 Eigenvalues --- 0.53930 0.54426 RFO step: Lambda=-2.52578626D-03 EMin= 2.32844919D-03 Quartic linear search produced a step of 0.27412. Iteration 1 RMS(Cart)= 0.15309246 RMS(Int)= 0.01069363 Iteration 2 RMS(Cart)= 0.01591776 RMS(Int)= 0.00009964 Iteration 3 RMS(Cart)= 0.00010984 RMS(Int)= 0.00007863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007863 ClnCor: largest displacement from symmetrization is 1.89D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05618 0.00153 0.00937 -0.00157 0.00780 2.06398 R2 2.87459 -0.00539 -0.00975 -0.01643 -0.02618 2.84841 R3 2.52499 -0.00141 -0.00986 0.00373 -0.00613 2.51886 R4 2.06985 0.00153 0.01311 -0.00423 0.00889 2.07873 R5 2.06464 0.00194 0.01169 -0.00185 0.00984 2.07448 R6 2.93755 -0.00150 0.00750 -0.01187 -0.00437 2.93318 R7 2.06985 0.00153 0.01311 -0.00423 0.00889 2.07873 R8 2.06464 0.00194 0.01169 -0.00185 0.00984 2.07448 R9 2.87459 -0.00539 -0.00975 -0.01643 -0.02618 2.84841 R10 2.05378 0.00103 0.00871 -0.00278 0.00593 2.05972 R11 2.05299 0.00014 0.00849 -0.00557 0.00292 2.05591 R12 2.05618 0.00153 0.00937 -0.00157 0.00780 2.06398 R13 2.52499 -0.00141 -0.00986 0.00373 -0.00613 2.51886 R14 2.05299 0.00014 0.00849 -0.00557 0.00292 2.05591 R15 2.05378 0.00103 0.00871 -0.00278 0.00593 2.05972 A1 2.05190 -0.00324 -0.01165 -0.01204 -0.02372 2.02818 A2 2.08153 -0.00099 -0.00353 -0.00063 -0.00420 2.07734 A3 2.14935 0.00423 0.01506 0.01292 0.02795 2.17730 A4 1.91430 0.00009 0.00101 0.00269 0.00372 1.91802 A5 1.90608 0.00104 -0.00125 0.01855 0.01725 1.92333 A6 1.95445 0.00054 0.01201 -0.00147 0.01042 1.96487 A7 1.88371 -0.00074 -0.00738 -0.01273 -0.02026 1.86344 A8 1.89828 -0.00022 -0.00339 -0.00267 -0.00623 1.89205 A9 1.90568 -0.00077 -0.00136 -0.00498 -0.00661 1.89907 A10 1.89828 -0.00022 -0.00339 -0.00267 -0.00623 1.89205 A11 1.90568 -0.00077 -0.00136 -0.00498 -0.00661 1.89907 A12 1.95445 0.00054 0.01201 -0.00147 0.01042 1.96487 A13 1.88371 -0.00074 -0.00738 -0.01273 -0.02026 1.86344 A14 1.91430 0.00009 0.00101 0.00269 0.00372 1.91802 A15 1.90608 0.00104 -0.00125 0.01855 0.01725 1.92333 A16 2.10687 0.00171 0.00342 0.01064 0.01403 2.12090 A17 2.11713 0.00131 0.00623 0.00554 0.01175 2.12887 A18 2.05919 -0.00302 -0.00965 -0.01617 -0.02585 2.03334 A19 2.05190 -0.00324 -0.01165 -0.01204 -0.02372 2.02818 A20 2.14935 0.00423 0.01506 0.01292 0.02795 2.17730 A21 2.08153 -0.00099 -0.00353 -0.00063 -0.00420 2.07734 A22 2.11713 0.00131 0.00623 0.00554 0.01175 2.12887 A23 2.10687 0.00171 0.00342 0.01064 0.01403 2.12090 A24 2.05919 -0.00302 -0.00965 -0.01617 -0.02585 2.03334 D1 -0.60217 -0.00089 -0.02154 -0.16942 -0.19101 -0.79317 D2 -2.66320 -0.00066 -0.01239 -0.16653 -0.17880 -2.84200 D3 1.50705 -0.00075 -0.01747 -0.17193 -0.18941 1.31764 D4 2.57002 -0.00091 -0.01315 -0.17893 -0.19216 2.37786 D5 0.50899 -0.00068 -0.00401 -0.17603 -0.17996 0.32903 D6 -1.60395 -0.00077 -0.00909 -0.18143 -0.19057 -1.79452 D7 3.13350 -0.00011 -0.00222 -0.00400 -0.00618 3.12731 D8 -0.00918 0.00024 -0.00252 0.01125 0.00876 -0.00041 D9 -0.03919 -0.00012 -0.01074 0.00548 -0.00530 -0.04449 D10 3.10132 0.00023 -0.01104 0.02072 0.00965 3.11097 D11 -1.01847 0.00099 0.00787 0.04169 0.04950 -0.96897 D12 1.03307 -0.00046 -0.00387 0.02207 0.01827 1.05135 D13 -3.13694 0.00067 0.00127 0.04107 0.04237 -3.09457 D14 1.10000 0.00130 0.01447 0.04230 0.05664 1.15664 D15 -3.13164 -0.00014 0.00273 0.02269 0.02541 -3.10623 D16 -1.01847 0.00099 0.00787 0.04169 0.04950 -0.96897 D17 -3.13164 -0.00014 0.00273 0.02269 0.02541 -3.10623 D18 -1.08009 -0.00159 -0.00902 0.00307 -0.00582 -1.08591 D19 1.03307 -0.00046 -0.00387 0.02207 0.01827 1.05135 D20 1.50705 -0.00075 -0.01747 -0.17193 -0.18941 1.31764 D21 -1.60395 -0.00077 -0.00909 -0.18143 -0.19057 -1.79452 D22 -0.60217 -0.00089 -0.02154 -0.16942 -0.19101 -0.79317 D23 2.57002 -0.00091 -0.01315 -0.17893 -0.19216 2.37786 D24 -2.66320 -0.00066 -0.01239 -0.16653 -0.17880 -2.84200 D25 0.50899 -0.00068 -0.00401 -0.17603 -0.17996 0.32903 D26 3.10132 0.00023 -0.01104 0.02072 0.00965 3.11097 D27 -0.03919 -0.00012 -0.01074 0.00548 -0.00530 -0.04449 D28 -0.00918 0.00024 -0.00252 0.01125 0.00876 -0.00041 D29 3.13350 -0.00011 -0.00222 -0.00400 -0.00618 3.12731 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.460260 0.001800 NO RMS Displacement 0.156536 0.001200 NO Predicted change in Energy=-1.970407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068079 1.940204 -0.381691 2 1 0 0.474748 2.266629 -1.341376 3 6 0 -0.535438 0.559358 -0.349552 4 1 0 -1.183206 0.413455 -1.226563 5 1 0 -1.172339 0.444617 0.537174 6 6 0 0.539143 -0.560668 -0.342182 7 1 0 1.195671 -0.417863 -1.213168 8 1 0 1.167126 -0.442774 0.550471 9 6 0 0.162412 2.752817 0.670662 10 1 0 -0.241048 2.473805 1.643993 11 1 0 0.632725 3.731478 0.602521 12 6 0 -0.064046 -1.941630 -0.375475 13 1 0 -0.461082 -2.271462 -1.338024 14 6 0 -0.168937 -2.750510 0.678753 15 1 0 -0.638560 -3.729415 0.609371 16 1 0 0.224753 -2.468043 1.655084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092212 0.000000 3 C 1.507316 2.217874 0.000000 4 H 2.147204 2.489226 1.100018 0.000000 5 H 2.149356 3.092179 1.097766 1.764046 0.000000 6 C 2.545157 2.999358 1.552172 2.167379 2.170953 7 H 2.742863 2.782565 2.167379 2.519985 3.068394 8 H 2.784855 3.376291 2.170953 3.068394 2.502146 9 C 1.332924 2.093377 2.517756 3.298904 2.669676 10 H 2.117471 3.076965 2.779567 3.656883 2.491978 11 H 2.120416 2.439155 3.511893 4.201479 3.750464 12 C 3.884087 4.351174 2.545157 2.742863 2.784855 13 H 4.351174 4.633580 2.999358 2.782565 3.376291 14 C 4.814927 5.446737 3.485250 3.830098 3.351970 15 H 5.798804 6.402923 4.395878 4.564063 4.208643 16 H 4.858564 5.608778 3.709665 4.311528 3.418359 6 7 8 9 10 6 C 0.000000 7 H 1.100018 0.000000 8 H 1.097766 1.764046 0.000000 9 C 3.485250 3.830098 3.351970 0.000000 10 H 3.709665 4.311528 3.418359 1.089955 0.000000 11 H 4.395878 4.564063 4.208643 1.087940 1.851995 12 C 1.507316 2.147204 2.149356 4.814927 4.858564 13 H 2.217874 2.489226 3.092179 5.446737 5.608778 14 C 2.517756 3.298904 2.669676 5.513300 5.313225 15 H 3.511893 4.201479 3.750464 6.531818 6.301460 16 H 2.779567 3.656883 2.491978 5.313225 4.963765 11 12 13 14 15 11 H 0.000000 12 C 5.798804 0.000000 13 H 6.402923 1.092212 0.000000 14 C 6.531818 1.332924 2.093377 0.000000 15 H 7.568431 2.120416 2.439155 1.087940 0.000000 16 H 6.301460 2.117471 3.076965 1.089955 1.851995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424311 1.895124 -0.376036 2 1 0 0.879976 2.143165 -1.337166 3 6 0 -0.424311 0.649823 -0.343319 4 1 0 -1.091917 0.628727 -1.217330 5 1 0 -1.067361 0.652630 0.546383 6 6 0 0.424311 -0.649823 -0.343319 7 1 0 1.091917 -0.628727 -1.217330 8 1 0 1.067361 -0.652630 0.546383 9 6 0 0.672323 2.673406 0.677270 10 1 0 0.228653 2.471327 1.652115 11 1 0 1.315405 3.548238 0.608507 12 6 0 -0.424311 -1.895124 -0.376036 13 1 0 -0.879976 -2.143165 -1.337166 14 6 0 -0.672323 -2.673406 0.677270 15 1 0 -1.315405 -3.548238 0.608507 16 1 0 -0.228653 -2.471327 1.652115 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2339285 1.4614542 1.3954715 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 212.4225382706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19752044. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610792908 A.U. after 13 cycles Convg = 0.6395D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000218361 -0.001458605 -0.000898613 2 1 0.000775251 -0.000769877 0.000626432 3 6 -0.000621529 -0.000169478 -0.000365863 4 1 -0.000331155 0.000529183 0.000565304 5 1 0.000778807 0.000040180 -0.000394464 6 6 0.000625168 0.000168191 -0.000360214 7 1 0.000325463 -0.000527170 0.000570466 8 1 -0.000774815 -0.000041592 -0.000402105 9 6 -0.000949167 0.001486572 0.001063038 10 1 0.000681861 0.000228399 -0.000638780 11 1 -0.000406562 -0.000643249 0.000042830 12 6 0.000227382 0.001455415 -0.000901543 13 1 -0.000781477 0.000772078 0.000615898 14 6 0.000938438 -0.001482779 0.001077759 15 1 0.000406124 0.000643404 0.000044623 16 1 -0.000675428 -0.000230673 -0.000644769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486572 RMS 0.000716986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001112303 RMS 0.000489606 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.24D-03 DEPred=-1.97D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 6.64D-01 DXNew= 8.4853D-01 1.9919D+00 Trust test= 1.13D+00 RLast= 6.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00237 0.00238 0.01246 0.01264 Eigenvalues --- 0.02681 0.02682 0.02709 0.02717 0.03915 Eigenvalues --- 0.03930 0.05330 0.05359 0.09172 0.09345 Eigenvalues --- 0.12773 0.12796 0.15011 0.15996 0.16000 Eigenvalues --- 0.16000 0.16014 0.16027 0.20006 0.21946 Eigenvalues --- 0.22001 0.22246 0.27139 0.28519 0.28819 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37329 0.39440 Eigenvalues --- 0.53930 0.54874 RFO step: Lambda=-7.49545396D-04 EMin= 1.70045284D-03 Quartic linear search produced a step of 0.60405. Iteration 1 RMS(Cart)= 0.15250986 RMS(Int)= 0.01533642 Iteration 2 RMS(Cart)= 0.02665952 RMS(Int)= 0.00030305 Iteration 3 RMS(Cart)= 0.00048006 RMS(Int)= 0.00003415 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003415 ClnCor: largest displacement from symmetrization is 1.16D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 -0.00049 0.00471 -0.00397 0.00074 2.06473 R2 2.84841 -0.00111 -0.01581 0.00462 -0.01119 2.83722 R3 2.51886 0.00097 -0.00370 0.00385 0.00015 2.51901 R4 2.07873 -0.00033 0.00537 -0.00315 0.00222 2.08095 R5 2.07448 -0.00077 0.00594 -0.00564 0.00030 2.07477 R6 2.93318 -0.00034 -0.00264 0.00158 -0.00106 2.93212 R7 2.07873 -0.00033 0.00537 -0.00315 0.00222 2.08095 R8 2.07448 -0.00077 0.00594 -0.00564 0.00030 2.07477 R9 2.84841 -0.00111 -0.01581 0.00462 -0.01119 2.83722 R10 2.05972 -0.00088 0.00358 -0.00478 -0.00120 2.05852 R11 2.05591 -0.00076 0.00176 -0.00292 -0.00116 2.05475 R12 2.06398 -0.00049 0.00471 -0.00397 0.00074 2.06473 R13 2.51886 0.00097 -0.00370 0.00385 0.00015 2.51901 R14 2.05591 -0.00076 0.00176 -0.00292 -0.00116 2.05475 R15 2.05972 -0.00088 0.00358 -0.00478 -0.00120 2.05852 A1 2.02818 -0.00054 -0.01433 0.00475 -0.00958 2.01860 A2 2.07734 -0.00011 -0.00253 0.00108 -0.00146 2.07587 A3 2.17730 0.00064 0.01688 -0.00599 0.01089 2.18819 A4 1.91802 -0.00010 0.00225 -0.00575 -0.00348 1.91454 A5 1.92333 0.00017 0.01042 -0.00661 0.00380 1.92712 A6 1.96487 -0.00058 0.00629 -0.00679 -0.00053 1.96433 A7 1.86344 -0.00014 -0.01224 0.00776 -0.00454 1.85890 A8 1.89205 0.00037 -0.00376 0.00511 0.00131 1.89336 A9 1.89907 0.00031 -0.00399 0.00733 0.00322 1.90228 A10 1.89205 0.00037 -0.00376 0.00511 0.00131 1.89336 A11 1.89907 0.00031 -0.00399 0.00733 0.00322 1.90228 A12 1.96487 -0.00058 0.00629 -0.00679 -0.00053 1.96433 A13 1.86344 -0.00014 -0.01224 0.00776 -0.00454 1.85890 A14 1.91802 -0.00010 0.00225 -0.00575 -0.00348 1.91454 A15 1.92333 0.00017 0.01042 -0.00661 0.00380 1.92712 A16 2.12090 0.00022 0.00847 -0.00383 0.00460 2.12550 A17 2.12887 -0.00009 0.00709 -0.00516 0.00190 2.13077 A18 2.03334 -0.00013 -0.01561 0.00922 -0.00643 2.02691 A19 2.02818 -0.00054 -0.01433 0.00475 -0.00958 2.01860 A20 2.17730 0.00064 0.01688 -0.00599 0.01089 2.18819 A21 2.07734 -0.00011 -0.00253 0.00108 -0.00146 2.07587 A22 2.12887 -0.00009 0.00709 -0.00516 0.00190 2.13077 A23 2.12090 0.00022 0.00847 -0.00383 0.00460 2.12550 A24 2.03334 -0.00013 -0.01561 0.00922 -0.00643 2.02691 D1 -0.79317 -0.00061 -0.11538 -0.11078 -0.22617 -1.01934 D2 -2.84200 -0.00048 -0.10800 -0.11284 -0.22079 -3.06280 D3 1.31764 -0.00060 -0.11441 -0.11285 -0.22730 1.09034 D4 2.37786 -0.00059 -0.11608 -0.10438 -0.22047 2.15738 D5 0.32903 -0.00047 -0.10870 -0.10644 -0.21510 0.11393 D6 -1.79452 -0.00058 -0.11511 -0.10645 -0.22160 -2.01612 D7 3.12731 0.00032 -0.00374 0.02088 0.01715 -3.13873 D8 -0.00041 0.00009 0.00529 0.00065 0.00594 0.00553 D9 -0.04449 0.00029 -0.00320 0.01437 0.01116 -0.03332 D10 3.11097 0.00006 0.00583 -0.00587 -0.00004 3.11093 D11 -0.96897 0.00000 0.02990 -0.01078 0.01909 -0.94988 D12 1.05135 0.00020 0.01104 0.00508 0.01615 1.06749 D13 -3.09457 0.00025 0.02559 -0.00266 0.02292 -3.07165 D14 1.15664 -0.00025 0.03421 -0.01889 0.01526 1.17190 D15 -3.10623 -0.00005 0.01535 -0.00304 0.01231 -3.09392 D16 -0.96897 0.00000 0.02990 -0.01078 0.01909 -0.94988 D17 -3.10623 -0.00005 0.01535 -0.00304 0.01231 -3.09392 D18 -1.08591 0.00015 -0.00352 0.01282 0.00937 -1.07655 D19 1.05135 0.00020 0.01104 0.00508 0.01615 1.06749 D20 1.31764 -0.00060 -0.11441 -0.11285 -0.22730 1.09034 D21 -1.79452 -0.00058 -0.11511 -0.10645 -0.22160 -2.01612 D22 -0.79317 -0.00061 -0.11538 -0.11078 -0.22617 -1.01934 D23 2.37786 -0.00059 -0.11608 -0.10438 -0.22047 2.15738 D24 -2.84200 -0.00048 -0.10800 -0.11284 -0.22079 -3.06280 D25 0.32903 -0.00047 -0.10870 -0.10644 -0.21510 0.11393 D26 3.11097 0.00006 0.00583 -0.00587 -0.00004 3.11093 D27 -0.04449 0.00029 -0.00320 0.01437 0.01116 -0.03332 D28 -0.00041 0.00009 0.00529 0.00065 0.00594 0.00553 D29 3.12731 0.00032 -0.00374 0.02088 0.01715 -3.13873 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.507594 0.001800 NO RMS Displacement 0.172137 0.001200 NO Predicted change in Energy=-1.039478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144699 1.929777 -0.352633 2 1 0 0.742397 2.133747 -1.244228 3 6 0 -0.512280 0.580594 -0.305052 4 1 0 -1.171800 0.457966 -1.178335 5 1 0 -1.152132 0.497291 0.583253 6 6 0 0.515539 -0.581746 -0.297841 7 1 0 1.183782 -0.462202 -1.164899 8 1 0 1.146458 -0.495285 0.596531 9 6 0 0.082287 2.852766 0.607104 10 1 0 -0.497304 2.696916 1.516174 11 1 0 0.603185 3.803951 0.528395 12 6 0 -0.140954 -1.931101 -0.347223 13 1 0 -0.729689 -2.138240 -1.244035 14 6 0 -0.088180 -2.850683 0.616357 15 1 0 -0.608281 -3.802149 0.535802 16 1 0 0.482273 -2.691601 1.530632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092607 0.000000 3 C 1.501393 2.206480 0.000000 4 H 2.140370 2.544944 1.101194 0.000000 5 H 2.147014 3.099503 1.097923 1.762137 0.000000 6 C 2.539345 2.884617 1.551611 2.168729 2.172965 7 H 2.731489 2.634400 2.168729 2.528964 3.071345 8 H 2.790226 3.234728 2.172965 3.071345 2.503777 9 C 1.333004 2.092885 2.519585 3.239691 2.659440 10 H 2.119695 3.077960 2.792115 3.567663 2.477396 11 H 2.121072 2.439499 3.511258 4.154410 3.744082 12 C 3.871435 4.255340 2.539345 2.731489 2.790226 13 H 4.255340 4.518508 2.884617 2.634400 3.234728 14 C 4.883233 5.384809 3.578060 3.916925 3.513121 15 H 5.849041 6.342531 4.463708 4.626489 4.333961 16 H 5.001777 5.572386 3.881511 4.471491 3.706459 6 7 8 9 10 6 C 0.000000 7 H 1.101194 0.000000 8 H 1.097923 1.762137 0.000000 9 C 3.578060 3.916925 3.513121 0.000000 10 H 3.881511 4.471491 3.706459 1.089322 0.000000 11 H 4.463708 4.626489 4.333961 1.087328 1.847244 12 C 1.501393 2.140370 2.147014 4.883233 5.001777 13 H 2.206480 2.544944 3.099503 5.384809 5.572386 14 C 2.519585 3.239691 2.659440 5.706003 5.634971 15 H 3.511258 4.154410 3.744082 6.691029 6.573530 16 H 2.792115 3.567663 2.477396 5.634971 5.476850 11 12 13 14 15 11 H 0.000000 12 C 5.849041 0.000000 13 H 6.342531 1.092607 0.000000 14 C 6.691029 1.333004 2.092885 0.000000 15 H 7.701978 2.121072 2.439499 1.087328 0.000000 16 H 6.573530 2.119695 3.077960 1.089322 1.847244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050707 1.935053 -0.349575 2 1 0 0.633467 2.168628 -1.243792 3 6 0 -0.541018 0.556035 -0.301094 4 1 0 -1.198386 0.403467 -1.171276 5 1 0 -1.171647 0.440987 0.590258 6 6 0 0.541018 -0.556035 -0.301094 7 1 0 1.198386 -0.403467 -1.171276 8 1 0 1.171647 -0.440987 0.590258 9 6 0 -0.050707 2.852551 0.612097 10 1 0 -0.617583 2.667876 1.523782 11 1 0 0.423891 3.827589 0.532463 12 6 0 -0.050707 -1.935053 -0.349575 13 1 0 -0.633467 -2.168628 -1.243792 14 6 0 0.050707 -2.852551 0.612097 15 1 0 -0.423891 -3.827589 0.532463 16 1 0 0.617583 -2.667876 1.523782 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4755316 1.3983858 1.3557657 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.8641264897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611693439 A.U. after 13 cycles Convg = 0.7140D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001807344 0.000445722 -0.000268028 2 1 -0.000200762 -0.000013400 0.000296680 3 6 -0.001266927 -0.002433075 0.000122476 4 1 0.000265358 0.000083255 0.000053929 5 1 0.000502410 0.000535666 -0.000421226 6 6 0.001265679 0.002433517 0.000126544 7 1 -0.000265886 -0.000083068 0.000051561 8 1 -0.000498172 -0.000537165 -0.000424339 9 6 -0.000518550 0.001003991 0.001353361 10 1 0.000294138 -0.000436295 -0.000481503 11 1 -0.000316188 -0.000207931 -0.000651036 12 6 -0.001804575 -0.000446701 -0.000284548 13 1 0.000197779 0.000014455 0.000298628 14 6 0.000504942 -0.000999179 0.001362040 15 1 0.000322701 0.000205628 -0.000648567 16 1 -0.000289289 0.000434580 -0.000485971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433517 RMS 0.000821248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001165327 RMS 0.000395705 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -9.01D-04 DEPred=-1.04D-03 R= 8.66D-01 SS= 1.41D+00 RLast= 7.72D-01 DXNew= 1.4270D+00 2.3148D+00 Trust test= 8.66D-01 RLast= 7.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00200 0.00237 0.00244 0.01251 0.01321 Eigenvalues --- 0.02681 0.02681 0.02683 0.02751 0.03903 Eigenvalues --- 0.03919 0.05320 0.05359 0.09181 0.09320 Eigenvalues --- 0.12778 0.12889 0.15276 0.15994 0.16000 Eigenvalues --- 0.16000 0.16013 0.16030 0.20114 0.21934 Eigenvalues --- 0.22002 0.22230 0.27501 0.28519 0.28891 Eigenvalues --- 0.37107 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37283 0.39099 Eigenvalues --- 0.53930 0.54692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.18643628D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13701 -0.13701 Iteration 1 RMS(Cart)= 0.04754612 RMS(Int)= 0.00100633 Iteration 2 RMS(Cart)= 0.00186066 RMS(Int)= 0.00003721 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00003719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003719 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06473 -0.00036 0.00010 -0.00073 -0.00063 2.06410 R2 2.83722 0.00117 -0.00153 0.00507 0.00353 2.84076 R3 2.51901 0.00043 0.00002 0.00049 0.00051 2.51952 R4 2.08095 -0.00021 0.00030 -0.00021 0.00010 2.08105 R5 2.07477 -0.00067 0.00004 -0.00158 -0.00154 2.07324 R6 2.93212 -0.00113 -0.00015 -0.00403 -0.00417 2.92795 R7 2.08095 -0.00021 0.00030 -0.00021 0.00010 2.08105 R8 2.07477 -0.00067 0.00004 -0.00158 -0.00154 2.07324 R9 2.83722 0.00117 -0.00153 0.00507 0.00353 2.84076 R10 2.05852 -0.00049 -0.00016 -0.00105 -0.00122 2.05730 R11 2.05475 -0.00029 -0.00016 -0.00041 -0.00057 2.05419 R12 2.06473 -0.00036 0.00010 -0.00073 -0.00063 2.06410 R13 2.51901 0.00043 0.00002 0.00049 0.00051 2.51952 R14 2.05475 -0.00029 -0.00016 -0.00041 -0.00057 2.05419 R15 2.05852 -0.00049 -0.00016 -0.00105 -0.00122 2.05730 A1 2.01860 0.00022 -0.00131 0.00167 0.00023 2.01883 A2 2.07587 0.00011 -0.00020 0.00078 0.00046 2.07633 A3 2.18819 -0.00032 0.00149 -0.00155 -0.00018 2.18801 A4 1.91454 0.00006 -0.00048 -0.00029 -0.00077 1.91377 A5 1.92712 -0.00040 0.00052 -0.00465 -0.00413 1.92299 A6 1.96433 -0.00003 -0.00007 -0.00001 -0.00009 1.96425 A7 1.85890 0.00010 -0.00062 0.00220 0.00157 1.86048 A8 1.89336 -0.00014 0.00018 -0.00123 -0.00105 1.89230 A9 1.90228 0.00043 0.00044 0.00418 0.00462 1.90691 A10 1.89336 -0.00014 0.00018 -0.00123 -0.00105 1.89230 A11 1.90228 0.00043 0.00044 0.00418 0.00462 1.90691 A12 1.96433 -0.00003 -0.00007 -0.00001 -0.00009 1.96425 A13 1.85890 0.00010 -0.00062 0.00220 0.00157 1.86048 A14 1.91454 0.00006 -0.00048 -0.00029 -0.00077 1.91377 A15 1.92712 -0.00040 0.00052 -0.00465 -0.00413 1.92299 A16 2.12550 -0.00029 0.00063 -0.00228 -0.00166 2.12384 A17 2.13077 -0.00039 0.00026 -0.00266 -0.00241 2.12836 A18 2.02691 0.00068 -0.00088 0.00492 0.00403 2.03093 A19 2.01860 0.00022 -0.00131 0.00167 0.00023 2.01883 A20 2.18819 -0.00032 0.00149 -0.00155 -0.00018 2.18801 A21 2.07587 0.00011 -0.00020 0.00078 0.00046 2.07633 A22 2.13077 -0.00039 0.00026 -0.00266 -0.00241 2.12836 A23 2.12550 -0.00029 0.00063 -0.00228 -0.00166 2.12384 A24 2.02691 0.00068 -0.00088 0.00492 0.00403 2.03093 D1 -1.01934 0.00011 -0.03099 -0.00878 -0.03977 -1.05911 D2 -3.06280 0.00019 -0.03025 -0.00854 -0.03879 -3.10159 D3 1.09034 -0.00005 -0.03114 -0.01056 -0.04170 1.04864 D4 2.15738 -0.00024 -0.03021 -0.03932 -0.06953 2.08785 D5 0.11393 -0.00016 -0.02947 -0.03908 -0.06855 0.04538 D6 -2.01612 -0.00040 -0.03036 -0.04110 -0.07146 -2.08758 D7 -3.13873 -0.00001 0.00235 -0.01019 -0.00784 3.13662 D8 0.00553 0.00022 0.00081 0.00008 0.00089 0.00642 D9 -0.03332 0.00035 0.00153 0.02128 0.02281 -0.01051 D10 3.11093 0.00058 -0.00001 0.03155 0.03154 -3.14071 D11 -0.94988 -0.00019 0.00262 -0.01553 -0.01292 -0.96279 D12 1.06749 0.00008 0.00221 -0.01135 -0.00914 1.05835 D13 -3.07165 -0.00015 0.00314 -0.01431 -0.01116 -3.08282 D14 1.17190 -0.00024 0.00209 -0.01676 -0.01467 1.15723 D15 -3.09392 0.00004 0.00169 -0.01258 -0.01089 -3.10481 D16 -0.94988 -0.00019 0.00262 -0.01553 -0.01292 -0.96279 D17 -3.09392 0.00004 0.00169 -0.01258 -0.01089 -3.10481 D18 -1.07655 0.00031 0.00128 -0.00840 -0.00711 -1.08366 D19 1.06749 0.00008 0.00221 -0.01135 -0.00914 1.05835 D20 1.09034 -0.00005 -0.03114 -0.01056 -0.04170 1.04864 D21 -2.01612 -0.00040 -0.03036 -0.04110 -0.07146 -2.08758 D22 -1.01934 0.00011 -0.03099 -0.00878 -0.03977 -1.05911 D23 2.15738 -0.00024 -0.03021 -0.03932 -0.06953 2.08785 D24 -3.06280 0.00019 -0.03025 -0.00854 -0.03879 -3.10159 D25 0.11393 -0.00016 -0.02947 -0.03908 -0.06855 0.04538 D26 3.11093 0.00058 -0.00001 0.03155 0.03154 -3.14071 D27 -0.03332 0.00035 0.00153 0.02128 0.02281 -0.01051 D28 0.00553 0.00022 0.00081 0.00008 0.00089 0.00642 D29 -3.13873 -0.00001 0.00235 -0.01019 -0.00784 3.13662 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.137599 0.001800 NO RMS Displacement 0.047648 0.001200 NO Predicted change in Energy=-9.302994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177750 1.928171 -0.335130 2 1 0 0.814808 2.109978 -1.203555 3 6 0 -0.502124 0.588024 -0.295364 4 1 0 -1.158103 0.479352 -1.173214 5 1 0 -1.147645 0.517219 0.588909 6 6 0 0.505286 -0.589143 -0.288229 7 1 0 1.170033 -0.483570 -1.159840 8 1 0 1.141914 -0.515192 0.602212 9 6 0 0.064072 2.878941 0.592625 10 1 0 -0.562110 2.746626 1.473313 11 1 0 0.581759 3.830939 0.507016 12 6 0 -0.174179 -1.929433 -0.330057 13 1 0 -0.802504 -2.114328 -1.204174 14 6 0 -0.069821 -2.876908 0.602154 15 1 0 -0.586641 -3.829213 0.514734 16 1 0 0.547504 -2.741461 1.488599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092273 0.000000 3 C 1.503264 2.208045 0.000000 4 H 2.141487 2.559734 1.101244 0.000000 5 H 2.145065 3.098553 1.097110 1.762561 0.000000 6 C 2.538966 2.866858 1.549403 2.166043 2.173842 7 H 2.735190 2.618126 2.166043 2.519447 3.071048 8 H 2.788950 3.203016 2.173842 3.071048 2.511599 9 C 1.333273 2.093125 2.521389 3.220237 2.654431 10 H 2.118426 3.076824 2.791304 3.535512 2.468862 11 H 2.119661 2.437637 3.512138 4.133211 3.738755 12 C 3.873627 4.249463 2.538966 2.735190 2.788950 13 H 4.249463 4.523324 2.866858 2.618126 3.203016 14 C 4.901895 5.377005 3.605299 3.949781 3.561176 15 H 5.869755 6.339603 4.491702 4.662560 4.383115 16 H 5.026745 5.554782 3.920423 4.513090 3.781794 6 7 8 9 10 6 C 0.000000 7 H 1.101244 0.000000 8 H 1.097110 1.762561 0.000000 9 C 3.605299 3.949781 3.561176 0.000000 10 H 3.920423 4.513090 3.781794 1.088679 0.000000 11 H 4.491702 4.662560 4.383115 1.087028 1.848757 12 C 1.503264 2.141487 2.145065 4.901895 5.026745 13 H 2.208045 2.559734 3.098553 5.377005 5.554782 14 C 2.521389 3.220237 2.654431 5.757414 5.711865 15 H 3.512138 4.133211 3.738755 6.740091 6.645384 16 H 2.791304 3.535512 2.468862 5.711865 5.599159 11 12 13 14 15 11 H 0.000000 12 C 5.869755 0.000000 13 H 6.339603 1.092273 0.000000 14 C 6.740091 1.333273 2.093125 0.000000 15 H 7.748752 2.119661 2.437637 1.087028 0.000000 16 H 6.645384 2.118426 3.076824 1.088679 1.848757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078392 1.935227 -0.334989 2 1 0 0.701032 2.150272 -1.206273 3 6 0 -0.532776 0.562416 -0.294192 4 1 0 -1.186900 0.422105 -1.168935 5 1 0 -1.169389 0.457779 0.593178 6 6 0 0.532776 -0.562416 -0.294192 7 1 0 1.186900 -0.422105 -1.168935 8 1 0 1.169389 -0.457779 0.593178 9 6 0 -0.078392 2.877640 0.595007 10 1 0 -0.692604 2.712553 1.478586 11 1 0 0.390152 3.854682 0.508491 12 6 0 -0.078392 -1.935227 -0.334989 13 1 0 -0.701032 -2.150272 -1.206273 14 6 0 0.078392 -2.877640 0.595007 15 1 0 -0.390152 -3.854682 0.508491 16 1 0 0.692604 -2.712553 1.478586 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8502760 1.3805799 1.3444028 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.6387253951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611768707 A.U. after 11 cycles Convg = 0.6819D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000377651 0.000627134 -0.000792646 2 1 0.000124992 -0.000099378 0.000225653 3 6 0.000526908 -0.001130143 0.000421194 4 1 0.000215477 0.000271559 0.000038753 5 1 0.000050670 0.000221825 -0.000127896 6 6 -0.000531083 0.001131619 0.000411884 7 1 -0.000215860 -0.000271424 0.000037554 8 1 -0.000049389 -0.000222277 -0.000127610 9 6 -0.000363155 0.000374692 0.000370240 10 1 0.000176859 -0.000192654 -0.000058304 11 1 0.000177360 -0.000235103 -0.000074045 12 6 0.000385565 -0.000629933 -0.000786594 13 1 -0.000127245 0.000100174 0.000224035 14 6 0.000359420 -0.000373371 0.000375187 15 1 -0.000176604 0.000234836 -0.000076651 16 1 -0.000176263 0.000192443 -0.000060756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131619 RMS 0.000394549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000495563 RMS 0.000190305 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -7.53D-05 DEPred=-9.30D-05 R= 8.09D-01 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.4000D+00 6.2501D-01 Trust test= 8.09D-01 RLast= 2.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00208 0.00237 0.00246 0.01250 0.01568 Eigenvalues --- 0.02579 0.02681 0.02682 0.03086 0.03922 Eigenvalues --- 0.03942 0.05304 0.05317 0.09120 0.09185 Eigenvalues --- 0.12777 0.12781 0.14552 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.19920 0.21938 Eigenvalues --- 0.22000 0.22522 0.26857 0.28519 0.28573 Eigenvalues --- 0.37104 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37240 0.38847 Eigenvalues --- 0.53930 0.54587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.52710040D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83819 0.17122 -0.00941 Iteration 1 RMS(Cart)= 0.00590609 RMS(Int)= 0.00002099 Iteration 2 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 ClnCor: largest displacement from symmetrization is 9.64D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06410 -0.00012 0.00011 -0.00064 -0.00053 2.06357 R2 2.84076 0.00031 -0.00068 0.00247 0.00179 2.84254 R3 2.51952 0.00013 -0.00008 0.00050 0.00042 2.51994 R4 2.08105 -0.00019 0.00001 -0.00074 -0.00073 2.08032 R5 2.07324 -0.00015 0.00025 -0.00094 -0.00069 2.07255 R6 2.92795 -0.00046 0.00067 -0.00257 -0.00190 2.92604 R7 2.08105 -0.00019 0.00001 -0.00074 -0.00073 2.08032 R8 2.07324 -0.00015 0.00025 -0.00094 -0.00069 2.07255 R9 2.84076 0.00031 -0.00068 0.00247 0.00179 2.84254 R10 2.05730 -0.00012 0.00019 -0.00068 -0.00050 2.05681 R11 2.05419 -0.00012 0.00008 -0.00052 -0.00044 2.05375 R12 2.06410 -0.00012 0.00011 -0.00064 -0.00053 2.06357 R13 2.51952 0.00013 -0.00008 0.00050 0.00042 2.51994 R14 2.05419 -0.00012 0.00008 -0.00052 -0.00044 2.05375 R15 2.05730 -0.00012 0.00019 -0.00068 -0.00050 2.05681 A1 2.01883 0.00013 -0.00013 0.00115 0.00103 2.01986 A2 2.07633 0.00010 -0.00009 0.00052 0.00044 2.07677 A3 2.18801 -0.00023 0.00013 -0.00169 -0.00155 2.18646 A4 1.91377 -0.00035 0.00009 -0.00285 -0.00276 1.91101 A5 1.92299 -0.00026 0.00070 -0.00220 -0.00150 1.92149 A6 1.96425 0.00050 0.00001 0.00174 0.00175 1.96600 A7 1.86048 0.00009 -0.00030 0.00095 0.00065 1.86113 A8 1.89230 -0.00002 0.00018 -0.00015 0.00003 1.89234 A9 1.90691 0.00002 -0.00072 0.00251 0.00179 1.90870 A10 1.89230 -0.00002 0.00018 -0.00015 0.00003 1.89234 A11 1.90691 0.00002 -0.00072 0.00251 0.00179 1.90870 A12 1.96425 0.00050 0.00001 0.00174 0.00175 1.96600 A13 1.86048 0.00009 -0.00030 0.00095 0.00065 1.86113 A14 1.91377 -0.00035 0.00009 -0.00285 -0.00276 1.91101 A15 1.92299 -0.00026 0.00070 -0.00220 -0.00150 1.92149 A16 2.12384 -0.00007 0.00031 -0.00100 -0.00070 2.12314 A17 2.12836 -0.00017 0.00041 -0.00167 -0.00126 2.12710 A18 2.03093 0.00024 -0.00071 0.00273 0.00201 2.03294 A19 2.01883 0.00013 -0.00013 0.00115 0.00103 2.01986 A20 2.18801 -0.00023 0.00013 -0.00169 -0.00155 2.18646 A21 2.07633 0.00010 -0.00009 0.00052 0.00044 2.07677 A22 2.12836 -0.00017 0.00041 -0.00167 -0.00126 2.12710 A23 2.12384 -0.00007 0.00031 -0.00100 -0.00070 2.12314 A24 2.03093 0.00024 -0.00071 0.00273 0.00201 2.03294 D1 -1.05911 -0.00018 0.00431 -0.00570 -0.00140 -1.06051 D2 -3.10159 0.00006 0.00420 -0.00387 0.00032 -3.10127 D3 1.04864 -0.00012 0.00461 -0.00672 -0.00211 1.04653 D4 2.08785 0.00002 0.00918 -0.00059 0.00859 2.09644 D5 0.04538 0.00026 0.00907 0.00124 0.01031 0.05568 D6 -2.08758 0.00008 0.00948 -0.00161 0.00787 -2.07971 D7 3.13662 0.00026 0.00143 0.00882 0.01025 -3.13632 D8 0.00642 -0.00006 -0.00009 0.00187 0.00178 0.00820 D9 -0.01051 0.00005 -0.00359 0.00355 -0.00003 -0.01054 D10 -3.14071 -0.00027 -0.00510 -0.00340 -0.00850 3.13397 D11 -0.96279 -0.00003 0.00227 -0.00478 -0.00251 -0.96530 D12 1.05835 0.00008 0.00163 -0.00238 -0.00075 1.05761 D13 -3.08282 0.00010 0.00202 -0.00221 -0.00019 -3.08300 D14 1.15723 -0.00017 0.00252 -0.00735 -0.00483 1.15240 D15 -3.10481 -0.00006 0.00188 -0.00495 -0.00307 -3.10788 D16 -0.96279 -0.00003 0.00227 -0.00478 -0.00251 -0.96530 D17 -3.10481 -0.00006 0.00188 -0.00495 -0.00307 -3.10788 D18 -1.08366 0.00005 0.00124 -0.00255 -0.00131 -1.08497 D19 1.05835 0.00008 0.00163 -0.00238 -0.00075 1.05761 D20 1.04864 -0.00012 0.00461 -0.00672 -0.00211 1.04653 D21 -2.08758 0.00008 0.00948 -0.00161 0.00787 -2.07971 D22 -1.05911 -0.00018 0.00431 -0.00570 -0.00140 -1.06051 D23 2.08785 0.00002 0.00918 -0.00059 0.00859 2.09644 D24 -3.10159 0.00006 0.00420 -0.00387 0.00032 -3.10127 D25 0.04538 0.00026 0.00907 0.00124 0.01031 0.05568 D26 -3.14071 -0.00027 -0.00510 -0.00340 -0.00850 3.13397 D27 -0.01051 0.00005 -0.00359 0.00355 -0.00003 -0.01054 D28 0.00642 -0.00006 -0.00009 0.00187 0.00178 0.00820 D29 3.13662 0.00026 0.00143 0.00882 0.01025 -3.13632 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.018790 0.001800 NO RMS Displacement 0.005908 0.001200 NO Predicted change in Energy=-1.452171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174125 1.930004 -0.337917 2 1 0 0.812404 2.113861 -1.204660 3 6 0 -0.502404 0.587103 -0.298262 4 1 0 -1.156445 0.479174 -1.177164 5 1 0 -1.149021 0.516886 0.584804 6 6 0 0.505596 -0.588232 -0.291128 7 1 0 1.168415 -0.483406 -1.163807 8 1 0 1.143331 -0.514874 0.598121 9 6 0 0.063196 2.876039 0.595317 10 1 0 -0.556951 2.736702 1.478861 11 1 0 0.583739 3.826561 0.513646 12 6 0 -0.170525 -1.931277 -0.332802 13 1 0 -0.800088 -2.118215 -1.205242 14 6 0 -0.068973 -2.873997 0.604844 15 1 0 -0.588688 -3.824811 0.521329 16 1 0 0.542290 -2.731518 1.494060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091992 0.000000 3 C 1.504210 2.209359 0.000000 4 H 2.140014 2.559164 1.100857 0.000000 5 H 2.144535 3.098337 1.096745 1.762387 0.000000 6 C 2.540389 2.868793 1.548395 2.164900 2.174005 7 H 2.737747 2.621871 2.164900 2.516289 3.070624 8 H 2.791587 3.204649 2.174005 3.070624 2.513878 9 C 1.333496 2.093357 2.521431 3.220897 2.652392 10 H 2.117998 3.076418 2.789609 3.536990 2.465252 11 H 2.118932 2.436843 3.511836 4.134257 3.736505 12 C 3.876635 4.253166 2.540389 2.737747 2.791587 13 H 4.253166 4.528863 2.868793 2.621871 3.204649 14 C 4.901665 5.378647 3.603148 3.949923 3.558791 15 H 5.868397 6.341129 4.488225 4.661707 4.378166 16 H 5.022099 5.552814 3.913701 4.508844 3.773514 6 7 8 9 10 6 C 0.000000 7 H 1.100857 0.000000 8 H 1.096745 1.762387 0.000000 9 C 3.603148 3.949923 3.558791 0.000000 10 H 3.913701 4.508844 3.773514 1.088415 0.000000 11 H 4.488225 4.661707 4.378166 1.086797 1.849488 12 C 1.504210 2.140014 2.144535 4.901665 5.022099 13 H 2.209359 2.559164 3.098337 5.378647 5.552814 14 C 2.521431 3.220897 2.652392 5.751562 5.699296 15 H 3.511836 4.134257 3.736505 6.732891 6.631088 16 H 2.789609 3.536990 2.465252 5.699296 5.577634 11 12 13 14 15 11 H 0.000000 12 C 5.868397 0.000000 13 H 6.341129 1.091992 0.000000 14 C 6.732891 1.333496 2.093357 0.000000 15 H 7.740681 2.118932 2.436843 1.086797 0.000000 16 H 6.631088 2.117998 3.076418 1.088415 1.849488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076453 1.936809 -0.337109 2 1 0 0.700417 2.153385 -1.206712 3 6 0 -0.532506 0.561977 -0.296444 4 1 0 -1.184865 0.423111 -1.172247 5 1 0 -1.170345 0.458464 0.589726 6 6 0 0.532506 -0.561977 -0.296444 7 1 0 1.184865 -0.423111 -1.172247 8 1 0 1.170345 -0.458464 0.589726 9 6 0 -0.076453 2.874765 0.598344 10 1 0 -0.684427 2.703527 1.484737 11 1 0 0.395939 3.850035 0.515750 12 6 0 -0.076453 -1.936809 -0.337109 13 1 0 -0.700417 -2.153385 -1.206712 14 6 0 0.076453 -2.874765 0.598344 15 1 0 -0.395939 -3.850035 0.515750 16 1 0 0.684427 -2.703527 1.484737 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7888321 1.3822570 1.3450736 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.6426794942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19752336. SCF Done: E(RB3LYP) = -234.611782435 A.U. after 8 cycles Convg = 0.4780D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000004486 -0.000019933 0.000087627 2 1 -0.000058463 0.000014987 -0.000072701 3 6 0.000366209 -0.000227027 0.000021197 4 1 -0.000065266 0.000043954 -0.000068370 5 1 -0.000063746 0.000066819 0.000044671 6 6 -0.000366400 0.000227094 0.000016721 7 1 0.000065947 -0.000044194 -0.000067557 8 1 0.000063294 -0.000066659 0.000045544 9 6 0.000072358 -0.000109614 0.000049295 10 1 -0.000073470 0.000010152 -0.000024206 11 1 0.000012071 0.000029799 -0.000036247 12 6 0.000003608 0.000020244 0.000087596 13 1 0.000059188 -0.000015243 -0.000072057 14 6 -0.000072846 0.000109787 0.000048178 15 1 -0.000011708 -0.000029928 -0.000036260 16 1 0.000073708 -0.000010236 -0.000023432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366400 RMS 0.000102597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000251536 RMS 0.000052726 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 4 5 6 DE= -1.37D-05 DEPred=-1.45D-05 R= 9.45D-01 SS= 1.41D+00 RLast= 3.13D-02 DXNew= 2.4000D+00 9.4025D-02 Trust test= 9.45D-01 RLast= 3.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00237 0.00245 0.01250 0.01628 Eigenvalues --- 0.02681 0.02681 0.02702 0.03409 0.03912 Eigenvalues --- 0.03980 0.05300 0.05312 0.08108 0.09206 Eigenvalues --- 0.12754 0.12787 0.14354 0.15863 0.15999 Eigenvalues --- 0.16000 0.16000 0.16024 0.19827 0.21941 Eigenvalues --- 0.21945 0.22000 0.27079 0.28519 0.28617 Eigenvalues --- 0.37129 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37248 0.39262 Eigenvalues --- 0.53930 0.54752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.06148105D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93436 0.07202 -0.03002 0.02364 Iteration 1 RMS(Cart)= 0.00305382 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 2.67D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06357 0.00002 0.00001 0.00000 0.00001 2.06358 R2 2.84254 -0.00010 0.00017 -0.00036 -0.00019 2.84235 R3 2.51994 -0.00006 -0.00003 -0.00003 -0.00006 2.51989 R4 2.08032 0.00009 0.00000 0.00014 0.00014 2.08046 R5 2.07255 0.00007 0.00003 0.00010 0.00012 2.07267 R6 2.92604 -0.00025 0.00012 -0.00100 -0.00087 2.92517 R7 2.08032 0.00009 0.00000 0.00014 0.00014 2.08046 R8 2.07255 0.00007 0.00003 0.00010 0.00012 2.07267 R9 2.84254 -0.00010 0.00017 -0.00036 -0.00019 2.84235 R10 2.05681 0.00002 0.00005 -0.00003 0.00003 2.05683 R11 2.05375 0.00003 0.00005 0.00000 0.00005 2.05380 R12 2.06357 0.00002 0.00001 0.00000 0.00001 2.06358 R13 2.51994 -0.00006 -0.00003 -0.00003 -0.00006 2.51989 R14 2.05375 0.00003 0.00005 0.00000 0.00005 2.05380 R15 2.05681 0.00002 0.00005 -0.00003 0.00003 2.05683 A1 2.01986 -0.00001 0.00016 -0.00008 0.00008 2.01994 A2 2.07677 0.00005 0.00001 0.00028 0.00028 2.07705 A3 2.18646 -0.00004 -0.00016 -0.00019 -0.00035 2.18611 A4 1.91101 -0.00005 0.00026 -0.00087 -0.00061 1.91040 A5 1.92149 -0.00006 -0.00002 -0.00054 -0.00056 1.92093 A6 1.96600 0.00005 -0.00010 0.00045 0.00035 1.96635 A7 1.86113 -0.00001 0.00007 -0.00017 -0.00009 1.86104 A8 1.89234 0.00003 -0.00004 0.00048 0.00044 1.89278 A9 1.90870 0.00003 -0.00016 0.00062 0.00046 1.90915 A10 1.89234 0.00003 -0.00004 0.00048 0.00044 1.89278 A11 1.90870 0.00003 -0.00016 0.00062 0.00046 1.90915 A12 1.96600 0.00005 -0.00010 0.00045 0.00035 1.96635 A13 1.86113 -0.00001 0.00007 -0.00017 -0.00009 1.86104 A14 1.91101 -0.00005 0.00026 -0.00087 -0.00061 1.91040 A15 1.92149 -0.00006 -0.00002 -0.00054 -0.00056 1.92093 A16 2.12314 -0.00001 -0.00007 -0.00004 -0.00011 2.12303 A17 2.12710 -0.00002 0.00002 -0.00023 -0.00021 2.12689 A18 2.03294 0.00003 0.00005 0.00026 0.00031 2.03325 A19 2.01986 -0.00001 0.00016 -0.00008 0.00008 2.01994 A20 2.18646 -0.00004 -0.00016 -0.00019 -0.00035 2.18611 A21 2.07677 0.00005 0.00001 0.00028 0.00028 2.07705 A22 2.12710 -0.00002 0.00002 -0.00023 -0.00021 2.12689 A23 2.12314 -0.00001 -0.00007 -0.00004 -0.00011 2.12303 A24 2.03294 0.00003 0.00005 0.00026 0.00031 2.03325 D1 -1.06051 -0.00001 0.00518 -0.00044 0.00474 -1.05577 D2 -3.10127 0.00006 0.00495 0.00059 0.00554 -3.09573 D3 1.04653 0.00003 0.00525 -0.00013 0.00511 1.05164 D4 2.09644 -0.00004 0.00420 -0.00075 0.00345 2.09990 D5 0.05568 0.00003 0.00397 0.00028 0.00425 0.05993 D6 -2.07971 -0.00001 0.00427 -0.00044 0.00382 -2.07588 D7 -3.13632 -0.00008 -0.00113 -0.00160 -0.00272 -3.13904 D8 0.00820 0.00000 -0.00025 -0.00024 -0.00050 0.00770 D9 -0.01054 -0.00005 -0.00012 -0.00128 -0.00140 -0.01194 D10 3.13397 0.00004 0.00076 0.00007 0.00083 3.13480 D11 -0.96530 -0.00001 -0.00037 0.00106 0.00069 -0.96461 D12 1.05761 0.00001 -0.00039 0.00146 0.00107 1.05868 D13 -3.08300 0.00000 -0.00060 0.00152 0.00092 -3.08208 D14 1.15240 -0.00002 -0.00014 0.00059 0.00046 1.15285 D15 -3.10788 0.00000 -0.00016 0.00100 0.00084 -3.10704 D16 -0.96530 -0.00001 -0.00037 0.00106 0.00069 -0.96461 D17 -3.10788 0.00000 -0.00016 0.00100 0.00084 -3.10704 D18 -1.08497 0.00003 -0.00018 0.00140 0.00122 -1.08375 D19 1.05761 0.00001 -0.00039 0.00146 0.00107 1.05868 D20 1.04653 0.00003 0.00525 -0.00013 0.00511 1.05164 D21 -2.07971 -0.00001 0.00427 -0.00044 0.00382 -2.07588 D22 -1.06051 -0.00001 0.00518 -0.00044 0.00474 -1.05577 D23 2.09644 -0.00004 0.00420 -0.00075 0.00345 2.09990 D24 -3.10127 0.00006 0.00495 0.00059 0.00554 -3.09573 D25 0.05568 0.00003 0.00397 0.00028 0.00425 0.05993 D26 3.13397 0.00004 0.00076 0.00007 0.00083 3.13480 D27 -0.01054 -0.00005 -0.00012 -0.00128 -0.00140 -0.01194 D28 0.00820 0.00000 -0.00025 -0.00024 -0.00050 0.00770 D29 -3.13632 -0.00008 -0.00113 -0.00160 -0.00272 -3.13904 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.010178 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-1.045081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173125 1.930016 -0.338676 2 1 0 0.807052 2.116031 -1.208153 3 6 0 -0.502443 0.586765 -0.298384 4 1 0 -1.156885 0.478892 -1.177086 5 1 0 -1.148908 0.517103 0.584920 6 6 0 0.505636 -0.587894 -0.291250 7 1 0 1.168854 -0.483124 -1.163726 8 1 0 1.143217 -0.515091 0.598236 9 6 0 0.064903 2.874363 0.596540 10 1 0 -0.552975 2.733462 1.481442 11 1 0 0.583946 3.825661 0.514024 12 6 0 -0.169518 -1.931291 -0.333550 13 1 0 -0.794702 -2.120398 -1.208673 14 6 0 -0.070692 -2.872316 0.606044 15 1 0 -0.588898 -3.823910 0.521702 16 1 0 0.538289 -2.728268 1.496590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091997 0.000000 3 C 1.504107 2.209324 0.000000 4 H 2.139537 2.556998 1.100931 0.000000 5 H 2.144090 3.097977 1.096811 1.762438 0.000000 6 C 2.540213 2.871023 1.547934 2.164882 2.173985 7 H 2.737778 2.624592 2.164882 2.516886 3.070869 8 H 2.792388 3.209182 2.173985 3.070869 2.513849 9 C 1.333466 2.093507 2.521086 3.221303 2.651442 10 H 2.117918 3.076495 2.789022 3.537734 2.463967 11 H 2.118807 2.436906 3.511509 4.134152 3.735554 12 C 3.876483 4.254343 2.540213 2.737778 2.792388 13 H 4.254343 4.529122 2.871023 2.624592 3.209182 14 C 4.900442 5.380089 3.601339 3.948413 3.556847 15 H 5.867588 6.342238 4.487100 4.660751 4.377443 16 H 5.020075 5.554737 3.910818 4.506444 3.769644 6 7 8 9 10 6 C 0.000000 7 H 1.100931 0.000000 8 H 1.096811 1.762438 0.000000 9 C 3.601339 3.948413 3.556847 0.000000 10 H 3.910818 4.506444 3.769644 1.088430 0.000000 11 H 4.487100 4.660751 4.377443 1.086822 1.849699 12 C 1.504107 2.139537 2.144090 4.900442 5.020075 13 H 2.209324 2.556998 3.097977 5.380089 5.554737 14 C 2.521086 3.221303 2.651442 5.748287 5.694178 15 H 3.511509 4.134152 3.735554 6.730522 6.627331 16 H 2.789022 3.537734 2.463967 5.694178 5.569702 11 12 13 14 15 11 H 0.000000 12 C 5.867588 0.000000 13 H 6.342238 1.091997 0.000000 14 C 6.730522 1.333466 2.093507 0.000000 15 H 7.738964 2.118807 2.436906 1.086822 0.000000 16 H 6.627331 2.117918 3.076495 1.088430 1.849699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075131 1.936785 -0.337936 2 1 0 0.694592 2.155407 -1.210248 3 6 0 -0.532622 0.561550 -0.296639 4 1 0 -1.185359 0.422613 -1.172240 5 1 0 -1.170317 0.458494 0.589769 6 6 0 0.532622 -0.561550 -0.296639 7 1 0 1.185359 -0.422613 -1.172240 8 1 0 1.170317 -0.458494 0.589769 9 6 0 -0.075131 2.873161 0.599482 10 1 0 -0.680727 2.700372 1.487219 11 1 0 0.395559 3.849211 0.516053 12 6 0 -0.075131 -1.936785 -0.337936 13 1 0 -0.694592 -2.155407 -1.210248 14 6 0 0.075131 -2.873161 0.599482 15 1 0 -0.395559 -3.849211 0.516053 16 1 0 0.680727 -2.700372 1.487219 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7720967 1.3833807 1.3457374 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.6650936846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19752336. SCF Done: E(RB3LYP) = -234.611783430 A.U. after 8 cycles Convg = 0.3549D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000018015 0.000017090 0.000041019 2 1 0.000018265 -0.000005086 -0.000011010 3 6 0.000138704 -0.000054474 -0.000009020 4 1 -0.000041961 -0.000008090 -0.000026236 5 1 -0.000025389 -0.000004420 0.000020575 6 6 -0.000138606 0.000054439 -0.000010602 7 1 0.000042222 0.000007998 -0.000025843 8 1 0.000025181 0.000004493 0.000020813 9 6 0.000009612 -0.000008185 -0.000031432 10 1 0.000004920 -0.000003080 0.000011312 11 1 0.000007843 0.000016551 0.000005350 12 6 0.000017603 -0.000016944 0.000041258 13 1 -0.000018154 0.000005047 -0.000011210 14 6 -0.000009297 0.000008074 -0.000031555 15 1 -0.000007897 -0.000016532 0.000005330 16 1 -0.000005033 0.000003120 0.000011251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138704 RMS 0.000035557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000084983 RMS 0.000016450 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 4 5 6 7 DE= -9.96D-07 DEPred=-1.05D-06 R= 9.53D-01 SS= 1.41D+00 RLast= 1.67D-02 DXNew= 2.4000D+00 5.0171D-02 Trust test= 9.53D-01 RLast= 1.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00237 0.00248 0.01250 0.01634 Eigenvalues --- 0.02681 0.02681 0.02734 0.03524 0.03910 Eigenvalues --- 0.03974 0.05310 0.05337 0.08028 0.09211 Eigenvalues --- 0.12773 0.12790 0.14471 0.15810 0.15999 Eigenvalues --- 0.16000 0.16000 0.16042 0.19902 0.21303 Eigenvalues --- 0.21942 0.22000 0.26635 0.27814 0.28519 Eigenvalues --- 0.37058 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.38882 Eigenvalues --- 0.53930 0.54645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.76484335D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01280 -0.00820 -0.00070 -0.00191 -0.00199 Iteration 1 RMS(Cart)= 0.00045091 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.44D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06358 0.00002 0.00000 0.00005 0.00005 2.06362 R2 2.84235 0.00002 0.00000 0.00004 0.00003 2.84238 R3 2.51989 -0.00001 0.00000 -0.00002 -0.00002 2.51987 R4 2.08046 0.00005 0.00000 0.00014 0.00014 2.08060 R5 2.07267 0.00003 -0.00001 0.00010 0.00009 2.07276 R6 2.92517 -0.00008 -0.00004 -0.00034 -0.00038 2.92479 R7 2.08046 0.00005 0.00000 0.00014 0.00014 2.08060 R8 2.07267 0.00003 -0.00001 0.00010 0.00009 2.07276 R9 2.84235 0.00002 0.00000 0.00004 0.00003 2.84238 R10 2.05683 0.00001 -0.00001 0.00003 0.00002 2.05685 R11 2.05380 0.00002 -0.00001 0.00004 0.00004 2.05384 R12 2.06358 0.00002 0.00000 0.00005 0.00005 2.06362 R13 2.51989 -0.00001 0.00000 -0.00002 -0.00002 2.51987 R14 2.05380 0.00002 -0.00001 0.00004 0.00004 2.05384 R15 2.05683 0.00001 -0.00001 0.00003 0.00002 2.05685 A1 2.01994 -0.00001 -0.00001 -0.00008 -0.00009 2.01985 A2 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A3 2.18611 0.00002 0.00001 0.00008 0.00009 2.18620 A4 1.91040 0.00000 -0.00003 0.00006 0.00003 1.91043 A5 1.92093 0.00000 -0.00002 -0.00003 -0.00005 1.92088 A6 1.96635 0.00001 0.00001 0.00012 0.00013 1.96648 A7 1.86104 -0.00001 0.00000 -0.00018 -0.00018 1.86086 A8 1.89278 0.00000 0.00000 0.00004 0.00005 1.89283 A9 1.90915 0.00000 0.00004 -0.00003 0.00000 1.90916 A10 1.89278 0.00000 0.00000 0.00004 0.00005 1.89283 A11 1.90915 0.00000 0.00004 -0.00003 0.00000 1.90916 A12 1.96635 0.00001 0.00001 0.00012 0.00013 1.96648 A13 1.86104 -0.00001 0.00000 -0.00018 -0.00018 1.86086 A14 1.91040 0.00000 -0.00003 0.00006 0.00003 1.91043 A15 1.92093 0.00000 -0.00002 -0.00003 -0.00005 1.92088 A16 2.12303 -0.00001 0.00000 -0.00003 -0.00004 2.12300 A17 2.12689 0.00001 -0.00001 0.00008 0.00006 2.12695 A18 2.03325 -0.00001 0.00002 -0.00004 -0.00003 2.03323 A19 2.01994 -0.00001 -0.00001 -0.00008 -0.00009 2.01985 A20 2.18611 0.00002 0.00001 0.00008 0.00009 2.18620 A21 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A22 2.12689 0.00001 -0.00001 0.00008 0.00006 2.12695 A23 2.12303 -0.00001 0.00000 -0.00003 -0.00004 2.12300 A24 2.03325 -0.00001 0.00002 -0.00004 -0.00003 2.03323 D1 -1.05577 -0.00001 -0.00055 -0.00017 -0.00073 -1.05649 D2 -3.09573 0.00000 -0.00052 0.00002 -0.00050 -3.09623 D3 1.05164 0.00000 -0.00056 0.00000 -0.00056 1.05108 D4 2.09990 -0.00001 -0.00063 -0.00016 -0.00078 2.09912 D5 0.05993 0.00000 -0.00059 0.00004 -0.00055 0.05938 D6 -2.07588 0.00000 -0.00063 0.00002 -0.00062 -2.07650 D7 -3.13904 0.00001 0.00002 0.00021 0.00023 -3.13881 D8 0.00770 0.00000 0.00002 0.00011 0.00012 0.00783 D9 -0.01194 0.00001 0.00009 0.00019 0.00029 -0.01165 D10 3.13480 0.00000 0.00009 0.00009 0.00018 3.13498 D11 -0.96461 0.00000 -0.00002 0.00010 0.00009 -0.96453 D12 1.05868 -0.00001 0.00001 -0.00010 -0.00010 1.05858 D13 -3.08208 0.00000 0.00001 -0.00008 -0.00007 -3.08214 D14 1.15285 0.00001 -0.00004 0.00028 0.00024 1.15309 D15 -3.10704 0.00000 -0.00002 0.00008 0.00006 -3.10698 D16 -0.96461 0.00000 -0.00002 0.00010 0.00009 -0.96453 D17 -3.10704 0.00000 -0.00002 0.00008 0.00006 -3.10698 D18 -1.08375 -0.00001 0.00000 -0.00013 -0.00013 -1.08388 D19 1.05868 -0.00001 0.00001 -0.00010 -0.00010 1.05858 D20 1.05164 0.00000 -0.00056 0.00000 -0.00056 1.05108 D21 -2.07588 0.00000 -0.00063 0.00002 -0.00062 -2.07650 D22 -1.05577 -0.00001 -0.00055 -0.00017 -0.00073 -1.05649 D23 2.09990 -0.00001 -0.00063 -0.00016 -0.00078 2.09912 D24 -3.09573 0.00000 -0.00052 0.00002 -0.00050 -3.09623 D25 0.05993 0.00000 -0.00059 0.00004 -0.00055 0.05938 D26 3.13480 0.00000 0.00009 0.00009 0.00018 3.13498 D27 -0.01194 0.00001 0.00009 0.00019 0.00029 -0.01165 D28 0.00770 0.00000 0.00002 0.00011 0.00012 0.00783 D29 -3.13904 0.00001 0.00002 0.00021 0.00023 -3.13881 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-4.753834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1009 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0968 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5479 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.1009 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0968 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5041 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0884 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.092 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7342 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.0063 -DE/DX = 0.0 ! ! A3 A(3,1,9) 125.2548 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.4581 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.0612 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.6635 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6298 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.4484 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.3863 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.4484 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.3863 -DE/DX = 0.0 ! ! A12 A(3,6,12) 112.6635 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6298 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.4581 -DE/DX = 0.0 ! ! A15 A(8,6,12) 110.0612 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.6407 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.8618 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4969 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.7342 -DE/DX = 0.0 ! ! A20 A(6,12,14) 125.2548 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.0063 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8618 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6407 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4969 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -60.491 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -177.3723 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 60.2545 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 120.3152 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 3.4339 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -118.9393 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -179.8537 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.4414 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -0.684 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 179.611 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -55.2682 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 60.6579 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) -176.59 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 66.0537 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -178.0203 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -55.2682 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -178.0203 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -62.0942 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) 60.6579 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 60.2545 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -118.9393 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -60.491 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 120.3152 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -177.3723 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 3.4339 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 179.611 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -0.684 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.4414 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173125 1.930016 -0.338676 2 1 0 0.807052 2.116031 -1.208153 3 6 0 -0.502443 0.586765 -0.298384 4 1 0 -1.156885 0.478892 -1.177086 5 1 0 -1.148908 0.517103 0.584920 6 6 0 0.505636 -0.587894 -0.291250 7 1 0 1.168854 -0.483124 -1.163726 8 1 0 1.143217 -0.515091 0.598236 9 6 0 0.064903 2.874363 0.596540 10 1 0 -0.552975 2.733462 1.481442 11 1 0 0.583946 3.825661 0.514024 12 6 0 -0.169518 -1.931291 -0.333550 13 1 0 -0.794702 -2.120398 -1.208673 14 6 0 -0.070692 -2.872316 0.606044 15 1 0 -0.588898 -3.823910 0.521702 16 1 0 0.538289 -2.728268 1.496590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091997 0.000000 3 C 1.504107 2.209324 0.000000 4 H 2.139537 2.556998 1.100931 0.000000 5 H 2.144090 3.097977 1.096811 1.762438 0.000000 6 C 2.540213 2.871023 1.547934 2.164882 2.173985 7 H 2.737778 2.624592 2.164882 2.516886 3.070869 8 H 2.792388 3.209182 2.173985 3.070869 2.513849 9 C 1.333466 2.093507 2.521086 3.221303 2.651442 10 H 2.117918 3.076495 2.789022 3.537734 2.463967 11 H 2.118807 2.436906 3.511509 4.134152 3.735554 12 C 3.876483 4.254343 2.540213 2.737778 2.792388 13 H 4.254343 4.529122 2.871023 2.624592 3.209182 14 C 4.900442 5.380089 3.601339 3.948413 3.556847 15 H 5.867588 6.342238 4.487100 4.660751 4.377443 16 H 5.020075 5.554737 3.910818 4.506444 3.769644 6 7 8 9 10 6 C 0.000000 7 H 1.100931 0.000000 8 H 1.096811 1.762438 0.000000 9 C 3.601339 3.948413 3.556847 0.000000 10 H 3.910818 4.506444 3.769644 1.088430 0.000000 11 H 4.487100 4.660751 4.377443 1.086822 1.849699 12 C 1.504107 2.139537 2.144090 4.900442 5.020075 13 H 2.209324 2.556998 3.097977 5.380089 5.554737 14 C 2.521086 3.221303 2.651442 5.748287 5.694178 15 H 3.511509 4.134152 3.735554 6.730522 6.627331 16 H 2.789022 3.537734 2.463967 5.694178 5.569702 11 12 13 14 15 11 H 0.000000 12 C 5.867588 0.000000 13 H 6.342238 1.091997 0.000000 14 C 6.730522 1.333466 2.093507 0.000000 15 H 7.738964 2.118807 2.436906 1.086822 0.000000 16 H 6.627331 2.117918 3.076495 1.088430 1.849699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075131 1.936785 -0.337936 2 1 0 0.694592 2.155407 -1.210248 3 6 0 -0.532622 0.561550 -0.296639 4 1 0 -1.185359 0.422613 -1.172240 5 1 0 -1.170317 0.458494 0.589769 6 6 0 0.532622 -0.561550 -0.296639 7 1 0 1.185359 -0.422613 -1.172240 8 1 0 1.170317 -0.458494 0.589769 9 6 0 -0.075131 2.873161 0.599482 10 1 0 -0.680727 2.700372 1.487219 11 1 0 0.395559 3.849211 0.516053 12 6 0 -0.075131 -1.936785 -0.337936 13 1 0 -0.694592 -2.155407 -1.210248 14 6 0 0.075131 -2.873161 0.599482 15 1 0 -0.395559 -3.849211 0.516053 16 1 0 0.680727 -2.700372 1.487219 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7720967 1.3833807 1.3457374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18740 -10.18723 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80859 -0.76778 -0.70917 -0.63020 Alpha occ. eigenvalues -- -0.55403 -0.54938 -0.47640 -0.45430 -0.42844 Alpha occ. eigenvalues -- -0.42754 -0.38940 -0.36545 -0.35971 -0.33976 Alpha occ. eigenvalues -- -0.32882 -0.25970 -0.24547 Alpha virt. eigenvalues -- 0.01932 0.02842 0.10681 0.12479 0.12890 Alpha virt. eigenvalues -- 0.12997 0.15205 0.17362 0.18032 0.18178 Alpha virt. eigenvalues -- 0.19955 0.20474 0.24517 0.29824 0.30924 Alpha virt. eigenvalues -- 0.37472 0.37855 0.50011 0.50141 0.52791 Alpha virt. eigenvalues -- 0.53731 0.54760 0.58087 0.60560 0.61201 Alpha virt. eigenvalues -- 0.65036 0.67140 0.67545 0.68903 0.70405 Alpha virt. eigenvalues -- 0.71495 0.74649 0.82799 0.84882 0.85621 Alpha virt. eigenvalues -- 0.86665 0.88862 0.90228 0.90969 0.93431 Alpha virt. eigenvalues -- 0.94665 0.94789 0.96693 0.98192 1.12227 Alpha virt. eigenvalues -- 1.13627 1.21561 1.24017 1.27507 1.35316 Alpha virt. eigenvalues -- 1.44344 1.48259 1.52700 1.52783 1.62129 Alpha virt. eigenvalues -- 1.68758 1.70519 1.80167 1.85669 1.86624 Alpha virt. eigenvalues -- 1.92469 1.92945 1.98335 1.99671 2.05625 Alpha virt. eigenvalues -- 2.05669 2.14766 2.18874 2.24127 2.25405 Alpha virt. eigenvalues -- 2.34330 2.35194 2.43068 2.44986 2.52935 Alpha virt. eigenvalues -- 2.60304 2.61720 2.74826 2.81606 2.86283 Alpha virt. eigenvalues -- 2.93089 4.10225 4.13146 4.18577 4.32602 Alpha virt. eigenvalues -- 4.39065 4.51429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.772286 0.366145 0.385954 -0.033905 -0.037123 -0.040684 2 H 0.366145 0.611345 -0.057071 -0.001821 0.005277 -0.002068 3 C 0.385954 -0.057071 5.057210 0.365641 0.366396 0.350929 4 H -0.033905 -0.001821 0.365641 0.605631 -0.035353 -0.046312 5 H -0.037123 0.005277 0.366396 -0.035353 0.587635 -0.036608 6 C -0.040684 -0.002068 0.350929 -0.046312 -0.036608 5.057210 7 H -0.002569 0.004481 -0.046312 -0.004221 0.005780 0.365641 8 H 0.000808 -0.000163 -0.036608 0.005780 -0.004909 0.366396 9 C 0.687140 -0.047005 -0.032861 0.000685 -0.006366 -0.001356 10 H -0.035141 0.006128 -0.012177 0.000165 0.006857 0.000173 11 H -0.024983 -0.008283 0.004940 -0.000214 0.000060 -0.000103 12 C 0.004146 -0.000021 -0.040684 -0.002569 0.000808 0.385954 13 H -0.000021 0.000004 -0.002068 0.004481 -0.000163 -0.057071 14 C -0.000013 -0.000001 -0.001356 0.000131 0.001453 -0.032861 15 H 0.000002 0.000000 -0.000103 0.000006 -0.000045 0.004940 16 H -0.000008 0.000000 0.000173 0.000020 0.000070 -0.012177 7 8 9 10 11 12 1 C -0.002569 0.000808 0.687140 -0.035141 -0.024983 0.004146 2 H 0.004481 -0.000163 -0.047005 0.006128 -0.008283 -0.000021 3 C -0.046312 -0.036608 -0.032861 -0.012177 0.004940 -0.040684 4 H -0.004221 0.005780 0.000685 0.000165 -0.000214 -0.002569 5 H 0.005780 -0.004909 -0.006366 0.006857 0.000060 0.000808 6 C 0.365641 0.366396 -0.001356 0.000173 -0.000103 0.385954 7 H 0.605631 -0.035353 0.000131 0.000020 0.000006 -0.033905 8 H -0.035353 0.587635 0.001453 0.000070 -0.000045 -0.037123 9 C 0.000131 0.001453 5.004042 0.368823 0.365702 -0.000013 10 H 0.000020 0.000070 0.368823 0.573559 -0.043723 -0.000008 11 H 0.000006 -0.000045 0.365702 -0.043723 0.568625 0.000002 12 C -0.033905 -0.037123 -0.000013 -0.000008 0.000002 4.772286 13 H -0.001821 0.005277 -0.000001 0.000000 0.000000 0.366145 14 C 0.000685 -0.006366 0.000002 -0.000001 0.000000 0.687140 15 H -0.000214 0.000060 0.000000 0.000000 0.000000 -0.024983 16 H 0.000165 0.006857 -0.000001 0.000000 0.000000 -0.035141 13 14 15 16 1 C -0.000021 -0.000013 0.000002 -0.000008 2 H 0.000004 -0.000001 0.000000 0.000000 3 C -0.002068 -0.001356 -0.000103 0.000173 4 H 0.004481 0.000131 0.000006 0.000020 5 H -0.000163 0.001453 -0.000045 0.000070 6 C -0.057071 -0.032861 0.004940 -0.012177 7 H -0.001821 0.000685 -0.000214 0.000165 8 H 0.005277 -0.006366 0.000060 0.006857 9 C -0.000001 0.000002 0.000000 -0.000001 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.366145 0.687140 -0.024983 -0.035141 13 H 0.611345 -0.047005 -0.008283 0.006128 14 C -0.047005 5.004042 0.365702 0.368823 15 H -0.008283 0.365702 0.568625 -0.043723 16 H 0.006128 0.368823 -0.043723 0.573559 Mulliken atomic charges: 1 1 C -0.042033 2 H 0.123052 3 C -0.302003 4 H 0.141856 5 H 0.146230 6 C -0.302003 7 H 0.141856 8 H 0.146230 9 C -0.340374 10 H 0.135255 11 H 0.138017 12 C -0.042033 13 H 0.123052 14 C -0.340374 15 H 0.138017 16 H 0.135255 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081020 3 C -0.013917 6 C -0.013917 9 C -0.067102 12 C 0.081020 14 C -0.067102 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 911.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2613 Tot= 0.2613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2929 YY= -38.4849 ZZ= -36.7631 XY= 1.4027 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1126 YY= -0.3046 ZZ= 1.4172 XY= 1.4027 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5127 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4696 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4433 XYZ= -4.6716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.9179 YYYY= -1000.9675 ZZZZ= -121.3420 XXXY= 11.3131 XXXZ= 0.0000 YYYX= 43.3214 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.0186 XXZZ= -33.9621 YYZZ= -190.5724 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8694 N-N= 2.116650936846D+02 E-N=-9.653016665492D+02 KE= 2.322231883198D+02 Symmetry A KE= 1.174773601921D+02 Symmetry B KE= 1.147458281277D+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,0.1731 24893,1.9300157955,-0.3386755443|H,0.8070522692,2.1160309475,-1.208153 3542|C,-0.5024433719,0.5867648151,-0.2983836631|H,-1.1568846471,0.4788 921618,-1.1770861702|H,-1.148907946,0.5171034979,0.5849199132|C,0.5056 363287,-0.5878938247,-0.2912500943|H,1.1688536812,-0.4831243417,-1.163 7259316|H,1.1432165194,-0.515091041,0.5982360537|C,0.0649028681,2.8743 631619,0.5965398372|H,-0.5529750633,2.7334615317,1.4814424906|H,0.5839 456266,3.8256613901,0.5140243943|C,-0.1695180238,-1.9312911622,-0.3335 502914|H,-0.7947022854,-2.120397829,-1.2086734396|C,-0.0706916564,-2.8 723162784,0.6060436872|H,-0.5888982062,-3.8239101852,0.5217020558|H,0. 5382885656,-2.7282684696,1.4965898295||Version=IA32W-G09RevB.01|State= 1-A|HF=-234.6117834|RMSD=3.549e-009|RMSF=3.556e-005|Dipole=0.0005151,- 0.0001821,-0.1027888|Quadrupole=-0.7221002,-0.3314567,1.053557,1.06748 29,-0.0107907,0.0078041|PG=C02 [X(C6H10)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:40:55 2011.