Entering Link 1 = C:\G09W\l1.exe PID= 4360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_A2_OP2.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; --------------------- anti 2 repotimization --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.5438 0.16944 -0.5275 H -0.64921 1.24637 -0.6036 H -0.20978 -0.19872 -1.49256 C 0.54389 -0.16913 0.5279 H 0.2099 0.19907 1.49295 H 0.64925 -1.24607 0.60401 C -1.87014 -0.45426 -0.16883 H -1.89006 -1.53101 -0.16412 C 1.87035 0.45426 0.16926 H 1.89069 1.53099 0.16496 C -2.95635 0.21894 0.14612 H -2.97523 1.29341 0.15246 H -3.87293 -0.2745 0.40792 C 2.95607 -0.21922 -0.14684 H 3.87282 0.27398 -0.40854 H 2.9744 -1.29369 -0.15415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5529 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,9) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,11) 1.3162 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.3162 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7122 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4016 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.9757 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3442 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.974 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.3463 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3443 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4001 estimate D2E/DX2 ! ! A9 A(1,4,9) 111.3538 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7129 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.9766 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.9662 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5035 estimate D2E/DX2 ! ! A14 A(1,7,11) 124.813 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.6754 estimate D2E/DX2 ! ! A16 A(4,9,10) 115.5077 estimate D2E/DX2 ! ! A17 A(4,9,14) 124.8099 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6736 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.824 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.8683 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3074 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8686 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8245 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3067 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 62.8296 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9974 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -58.241 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9973 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.8349 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 58.9268 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -58.9401 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 58.2277 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 179.9893 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 174.2774 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -6.7704 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 55.8177 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -125.2302 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -64.2867 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 114.6654 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 64.3192 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -114.5948 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -55.792 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 125.2941 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -174.2484 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 6.8377 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 1.0995 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.0888 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.989 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.1773 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 179.0903 estimate D2E/DX2 ! ! D27 D(4,9,14,16) -1.1045 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.2184 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -179.9763 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 -0.543801 0.169439 -0.527502 2 1 0 -0.649212 1.246373 -0.603597 3 1 0 -0.209783 -0.198720 -1.492556 4 6 0 0.543893 -0.169131 0.527897 5 1 0 0.209897 0.199072 1.492949 6 1 0 0.649252 -1.246070 0.604006 7 6 0 -1.870136 -0.454258 -0.168834 8 1 0 -1.890055 -1.531005 -0.164124 9 6 0 1.870346 0.454261 0.169263 10 1 0 1.890694 1.530986 0.164959 11 6 0 -2.956350 0.218938 0.146123 12 1 0 -2.975232 1.293412 0.152455 13 1 0 -3.872929 -0.274500 0.407917 14 6 0 2.956072 -0.219222 -0.146835 15 1 0 3.872817 0.273978 -0.408538 16 1 0 2.974403 -1.293689 -0.154146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084753 0.000000 3 H 1.085559 1.752609 0.000000 4 C 1.552925 2.169661 2.156649 0.000000 5 H 2.156655 2.496079 3.040988 1.085565 0.000000 6 H 2.169643 3.058854 2.496088 1.084754 1.752623 7 C 1.508909 2.138181 2.138764 2.528689 2.741332 8 H 2.199080 3.073541 2.522504 2.873621 3.185727 9 C 2.528777 2.751895 2.741343 1.508878 2.138775 10 H 2.874035 2.668858 3.186101 2.199090 2.522426 11 C 2.505317 2.634500 3.225420 3.542323 3.440851 12 H 2.763605 2.446262 3.546862 3.829390 3.624852 13 H 3.486429 3.705208 4.127491 4.419708 4.251004 14 C 3.541903 3.918504 3.440062 2.505270 3.225731 15 H 4.419456 4.629508 4.250431 3.486401 4.127741 16 H 3.828563 4.447978 3.623443 2.763547 3.547358 6 7 8 9 10 6 H 0.000000 7 C 2.751647 0.000000 8 H 2.668200 1.076942 0.000000 9 C 2.138036 3.864055 4.265330 0.000000 10 H 3.073431 4.265730 4.876284 1.076926 0.000000 11 C 3.918708 1.316150 2.072568 4.832485 5.021520 12 H 4.448567 2.092562 3.042230 4.917731 4.871738 13 H 4.629527 2.091921 2.416159 5.794243 6.044680 14 C 2.634312 4.831978 5.020560 1.316168 2.072552 15 H 3.705019 5.793902 6.043873 2.091948 2.416150 16 H 2.446097 4.916749 4.870254 2.092574 3.042210 11 12 13 14 15 11 C 0.000000 12 H 1.074659 0.000000 13 H 1.073375 1.824683 0.000000 14 C 5.935869 6.128458 6.851719 0.000000 15 H 6.851876 6.946203 7.807945 1.073385 0.000000 16 H 6.127971 6.495018 6.945547 1.074648 1.824676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543801 -0.169439 -0.527502 2 1 0 0.649212 -1.246373 -0.603597 3 1 0 0.209783 0.198720 -1.492556 4 6 0 -0.543893 0.169131 0.527897 5 1 0 -0.209897 -0.199072 1.492949 6 1 0 -0.649252 1.246070 0.604006 7 6 0 1.870136 0.454258 -0.168834 8 1 0 1.890055 1.531005 -0.164124 9 6 0 -1.870346 -0.454261 0.169263 10 1 0 -1.890694 -1.530986 0.164959 11 6 0 2.956350 -0.218938 0.146123 12 1 0 2.975232 -1.293412 0.152455 13 1 0 3.872929 0.274500 0.407917 14 6 0 -2.956072 0.219222 -0.146835 15 1 0 -3.872817 -0.273978 -0.408538 16 1 0 -2.974403 1.293689 -0.154146 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9012156 1.3638966 1.3467009 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.0936729026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549649 A.U. after 13 cycles Convg = 0.2462D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18344 -10.18326 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81015 -0.77125 -0.71178 -0.63160 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38037 -0.35149 -0.34129 Alpha occ. eigenvalues -- -0.32616 -0.26175 -0.24778 Alpha virt. eigenvalues -- 0.02330 0.03338 0.11078 0.11819 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19168 0.19232 Alpha virt. eigenvalues -- 0.19682 0.20899 0.24097 0.29672 0.31577 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48663 0.50987 0.53036 Alpha virt. eigenvalues -- 0.53212 0.54912 0.58114 0.60413 0.60609 Alpha virt. eigenvalues -- 0.65289 0.67152 0.68469 0.69643 0.70101 Alpha virt. eigenvalues -- 0.75210 0.76898 0.79560 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87447 0.88792 0.90953 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96763 0.97901 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18443 1.19745 1.31237 1.32493 1.34808 Alpha virt. eigenvalues -- 1.37444 1.47135 1.49150 1.60031 1.61915 Alpha virt. eigenvalues -- 1.68266 1.71866 1.75976 1.84555 1.91066 Alpha virt. eigenvalues -- 1.92663 1.95280 2.00600 2.00712 2.02941 Alpha virt. eigenvalues -- 2.10828 2.14555 2.21390 2.25222 2.26394 Alpha virt. eigenvalues -- 2.37026 2.38047 2.43400 2.47896 2.51589 Alpha virt. eigenvalues -- 2.61159 2.64069 2.79167 2.80635 2.87308 Alpha virt. eigenvalues -- 2.94866 4.11920 4.14381 4.19006 4.33374 Alpha virt. eigenvalues -- 4.40027 4.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051630 0.369310 0.364674 0.355121 -0.043121 -0.038307 2 H 0.369310 0.594862 -0.035785 -0.038303 -0.004714 0.005538 3 H 0.364674 -0.035785 0.592123 -0.043123 0.006382 -0.004713 4 C 0.355121 -0.038303 -0.043123 5.051649 0.364671 0.369315 5 H -0.043121 -0.004714 0.006382 0.364671 0.592129 -0.035786 6 H -0.038307 0.005538 -0.004713 0.369315 -0.035786 0.594875 7 C 0.389219 -0.037322 -0.031323 -0.043168 0.000366 -0.002163 8 H -0.057387 0.005549 -0.002378 -0.001891 -0.000183 0.003955 9 C -0.043170 -0.002157 0.000362 0.389220 -0.031317 -0.037333 10 H -0.001886 0.003951 -0.000184 -0.057382 -0.002384 0.005550 11 C -0.032580 -0.007219 0.001489 -0.002431 0.002029 0.000078 12 H -0.013608 0.007236 0.000174 0.000233 0.000100 0.000025 13 H 0.005339 0.000047 -0.000224 -0.000113 -0.000066 0.000005 14 C -0.002441 0.000077 0.002035 -0.032585 0.001497 -0.007224 15 H -0.000112 0.000005 -0.000066 0.005339 -0.000224 0.000047 16 H 0.000233 0.000025 0.000101 -0.013607 0.000174 0.007239 7 8 9 10 11 12 1 C 0.389219 -0.057387 -0.043170 -0.001886 -0.032580 -0.013608 2 H -0.037322 0.005549 -0.002157 0.003951 -0.007219 0.007236 3 H -0.031323 -0.002378 0.000362 -0.000184 0.001489 0.000174 4 C -0.043168 -0.001891 0.389220 -0.057382 -0.002431 0.000233 5 H 0.000366 -0.000183 -0.031317 -0.002384 0.002029 0.000100 6 H -0.002163 0.003955 -0.037333 0.005550 0.000078 0.000025 7 C 4.758297 0.368939 0.004243 0.000007 0.696100 -0.035489 8 H 0.368939 0.610593 0.000007 0.000006 -0.049096 0.006652 9 C 0.004243 0.000007 4.758331 0.368940 -0.000024 -0.000013 10 H 0.000007 0.000006 0.368940 0.610588 0.000001 0.000000 11 C 0.696100 -0.049096 -0.000024 0.000001 4.993758 0.370518 12 H -0.035489 0.006652 -0.000013 0.000000 0.370518 0.575949 13 H -0.024938 -0.008987 0.000002 0.000000 0.366699 -0.045750 14 C -0.000024 0.000001 0.696095 -0.049096 -0.000002 0.000000 15 H 0.000002 0.000000 -0.024940 -0.008987 0.000000 0.000000 16 H -0.000013 0.000000 -0.035494 0.006652 0.000000 0.000000 13 14 15 16 1 C 0.005339 -0.002441 -0.000112 0.000233 2 H 0.000047 0.000077 0.000005 0.000025 3 H -0.000224 0.002035 -0.000066 0.000101 4 C -0.000113 -0.032585 0.005339 -0.013607 5 H -0.000066 0.001497 -0.000224 0.000174 6 H 0.000005 -0.007224 0.000047 0.007239 7 C -0.024938 -0.000024 0.000002 -0.000013 8 H -0.008987 0.000001 0.000000 0.000000 9 C 0.000002 0.696095 -0.024940 -0.035494 10 H 0.000000 -0.049096 -0.008987 0.006652 11 C 0.366699 -0.000002 0.000000 0.000000 12 H -0.045750 0.000000 0.000000 0.000000 13 H 0.570547 0.000000 0.000000 0.000000 14 C 0.000000 4.993746 0.366703 0.370519 15 H 0.000000 0.366703 0.570545 -0.045751 16 H 0.000000 0.370519 -0.045751 0.575952 Mulliken atomic charges: 1 1 C -0.302914 2 H 0.138898 3 H 0.150458 4 C -0.302945 5 H 0.150447 6 H 0.138900 7 C -0.042733 8 H 0.124222 9 C -0.042753 10 H 0.124222 11 C -0.339320 12 H 0.133972 13 H 0.137438 14 C -0.339301 15 H 0.137438 16 H 0.133970 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013557 4 C -0.013598 7 C 0.081489 9 C 0.081469 11 C -0.067910 14 C -0.067893 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4337 YY= -35.6268 ZZ= -40.3330 XY= 0.1189 XZ= 1.2086 YZ= -0.2584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3025 YY= 2.5043 ZZ= -2.2018 XY= 0.1189 XZ= 1.2086 YZ= -0.2584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0042 YYY= -0.0001 ZZZ= 0.0011 XYY= 0.0004 XXY= -0.0030 XXZ= -0.0048 XZZ= -0.0016 YZZ= -0.0003 YYZ= -0.0007 XYZ= 0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9064 YYYY= -98.7743 ZZZZ= -86.3645 XXXY= 6.2793 XXXZ= 27.8434 YYYX= -0.9405 YYYZ= -0.2221 ZZZX= -0.0968 ZZZY= -1.1447 XXYY= -182.6310 XXZZ= -209.6520 YYZZ= -33.1665 XXYZ= 1.1812 YYXZ= 0.2602 ZZXY= 0.1616 N-N= 2.130936729026D+02 E-N=-9.683876356175D+02 KE= 2.325009907372D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003580118 -0.008491741 0.012533379 2 1 -0.001001968 0.008116095 -0.001385293 3 1 0.002849800 -0.002126014 -0.007746765 4 6 0.003581030 0.008476485 -0.012519364 5 1 -0.002845499 0.002123026 0.007742884 6 1 0.000988856 -0.008118008 0.001387536 7 6 0.019019742 0.001571472 -0.007165356 8 1 -0.000414649 -0.010236368 0.000324130 9 6 -0.019002605 -0.001568729 0.007119274 10 1 0.000424730 0.010247614 -0.000293349 11 6 -0.010349107 0.004754836 0.002934408 12 1 -0.000126413 0.010008645 -0.000030132 13 1 -0.008666578 -0.004425107 0.002535226 14 6 0.010341680 -0.004735696 -0.002925954 15 1 0.008656981 0.004420445 -0.002545780 16 1 0.000124118 -0.010016954 0.000035156 ------------------------------------------------------------------- Cartesian Forces: Max 0.019019742 RMS 0.007195583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022389001 RMS 0.005330831 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 --- 0.00230 0.00648 0.00649 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09093 Eigenvalues --- 0.12675 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27404 0.31460 0.31463 Eigenvalues --- 0.35330 0.35331 0.35426 0.35426 0.36366 Eigenvalues --- 0.36368 0.36647 0.36649 0.36806 0.36807 Eigenvalues --- 0.62896 0.62900 RFO step: Lambda=-4.26272838D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02356735 RMS(Int)= 0.00008690 Iteration 2 RMS(Cart)= 0.00008943 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04989 0.00825 0.00000 0.02301 0.02301 2.07290 R2 2.05141 0.00848 0.00000 0.02373 0.02373 2.07514 R3 2.93460 0.00004 0.00000 0.00013 0.00013 2.93474 R4 2.85142 -0.00055 0.00000 -0.00172 -0.00172 2.84971 R5 2.05142 0.00848 0.00000 0.02371 0.02371 2.07513 R6 2.04989 0.00825 0.00000 0.02302 0.02302 2.07290 R7 2.85137 -0.00053 0.00000 -0.00166 -0.00166 2.84971 R8 2.03512 0.01024 0.00000 0.02784 0.02784 2.06297 R9 2.48716 0.02239 0.00000 0.03535 0.03535 2.52252 R10 2.03509 0.01026 0.00000 0.02787 0.02787 2.06297 R11 2.48720 0.02237 0.00000 0.03533 0.03533 2.52252 R12 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 R13 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R14 2.02840 0.01005 0.00000 0.02698 0.02698 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05781 A1 1.87993 -0.00006 0.00000 -0.00954 -0.00956 1.87038 A2 1.90942 -0.00024 0.00000 0.00237 0.00235 1.91176 A3 1.91944 -0.00121 0.00000 -0.00440 -0.00447 1.91497 A4 1.89096 -0.00108 0.00000 -0.00501 -0.00503 1.88593 A5 1.91941 -0.00055 0.00000 -0.00055 -0.00056 1.91885 A6 1.94336 0.00304 0.00000 0.01630 0.01626 1.95962 A7 1.89097 -0.00107 0.00000 -0.00503 -0.00504 1.88592 A8 1.90939 -0.00024 0.00000 0.00237 0.00235 1.91174 A9 1.94349 0.00302 0.00000 0.01620 0.01617 1.95966 A10 1.87994 -0.00007 0.00000 -0.00956 -0.00958 1.87037 A11 1.91945 -0.00055 0.00000 -0.00059 -0.00060 1.91886 A12 1.91927 -0.00119 0.00000 -0.00424 -0.00431 1.91496 A13 2.01592 -0.00048 0.00000 -0.00169 -0.00169 2.01423 A14 2.17840 0.00156 0.00000 0.00694 0.00694 2.18534 A15 2.08873 -0.00108 0.00000 -0.00530 -0.00530 2.08343 A16 2.01599 -0.00049 0.00000 -0.00170 -0.00170 2.01429 A17 2.17834 0.00156 0.00000 0.00696 0.00696 2.18530 A18 2.08870 -0.00108 0.00000 -0.00529 -0.00529 2.08341 A19 2.12623 -0.00025 0.00000 -0.00150 -0.00150 2.12473 A20 2.12700 0.00035 0.00000 0.00212 0.00212 2.12912 A21 2.02995 -0.00010 0.00000 -0.00062 -0.00062 2.02933 A22 2.12701 0.00035 0.00000 0.00212 0.00212 2.12912 A23 2.12624 -0.00025 0.00000 -0.00151 -0.00151 2.12473 A24 2.02994 -0.00010 0.00000 -0.00061 -0.00061 2.02933 D1 1.09658 0.00082 0.00000 0.01297 0.01298 1.10956 D2 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D3 -1.01650 0.00032 0.00000 0.00691 0.00695 -1.00955 D4 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D5 -1.09668 -0.00082 0.00000 -0.01293 -0.01295 -1.10962 D6 1.02847 -0.00050 0.00000 -0.00603 -0.00600 1.02247 D7 -1.02870 0.00050 0.00000 0.00620 0.00618 -1.02252 D8 1.01627 -0.00032 0.00000 -0.00676 -0.00680 1.00947 D9 3.14141 0.00001 0.00000 0.00015 0.00015 3.14155 D10 3.04172 -0.00054 0.00000 0.00357 0.00358 3.04529 D11 -0.11817 -0.00060 0.00000 0.00064 0.00065 -0.11751 D12 0.97420 0.00061 0.00000 0.01829 0.01830 0.99250 D13 -2.18568 0.00055 0.00000 0.01537 0.01537 -2.17031 D14 -1.12202 0.00036 0.00000 0.01440 0.01439 -1.10763 D15 2.00129 0.00030 0.00000 0.01148 0.01146 2.01275 D16 1.12258 -0.00036 0.00000 -0.01436 -0.01434 1.10824 D17 -2.00006 -0.00031 0.00000 -0.01202 -0.01201 -2.01206 D18 -0.97375 -0.00061 0.00000 -0.01815 -0.01815 -0.99190 D19 2.18679 -0.00056 0.00000 -0.01581 -0.01582 2.17098 D20 -3.04121 0.00054 0.00000 -0.00347 -0.00348 -3.04469 D21 0.11934 0.00059 0.00000 -0.00114 -0.00115 0.11819 D22 0.01919 0.00009 0.00000 0.00317 0.00317 0.02236 D23 -3.12569 0.00008 0.00000 0.00298 0.00298 -3.12271 D24 -3.14140 0.00003 0.00000 0.00017 0.00018 -3.14122 D25 -0.00310 0.00002 0.00000 -0.00001 -0.00001 -0.00310 D26 3.12571 -0.00009 0.00000 -0.00301 -0.00300 3.12271 D27 -0.01928 -0.00010 0.00000 -0.00320 -0.00320 -0.02248 D28 0.00381 -0.00004 0.00000 -0.00062 -0.00063 0.00319 D29 -3.14118 -0.00005 0.00000 -0.00082 -0.00082 3.14118 Item Value Threshold Converged? Maximum Force 0.022389 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078229 0.001800 NO RMS Displacement 0.023532 0.001200 NO Predicted change in Energy=-2.158229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551203 0.168600 -0.520190 2 1 0 -0.660919 1.257202 -0.598705 3 1 0 -0.216298 -0.194924 -1.500775 4 6 0 0.551251 -0.168533 0.520354 5 1 0 0.216346 0.195008 1.500930 6 1 0 0.660920 -1.257142 0.598884 7 6 0 -1.879316 -0.452540 -0.167537 8 1 0 -1.898086 -1.544011 -0.157827 9 6 0 1.879401 0.452539 0.167719 10 1 0 1.898436 1.544011 0.158556 11 6 0 -2.986645 0.224119 0.145202 12 1 0 -3.011263 1.312783 0.147509 13 1 0 -3.914320 -0.278978 0.408501 14 6 0 2.986485 -0.224209 -0.145700 15 1 0 3.914214 0.278816 -0.408949 16 1 0 3.010871 -1.312877 -0.148535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096931 0.000000 3 H 1.098115 1.766377 0.000000 4 C 1.552995 2.180452 2.162126 0.000000 5 H 2.162118 2.511238 3.057689 1.098113 0.000000 6 H 2.180437 3.082760 2.511252 1.096933 1.766373 7 C 1.508000 2.143272 2.146979 2.541950 2.755885 8 H 2.208718 3.093825 2.540070 2.889831 3.201013 9 C 2.541983 2.772745 2.755910 1.508001 2.146980 10 H 2.890187 2.684400 3.201465 2.208758 2.539922 11 C 2.525313 2.651350 3.249562 3.579332 3.478217 12 H 2.794078 2.466585 3.577967 3.876186 3.674048 13 H 3.517577 3.736165 4.162663 4.468336 4.298891 14 C 3.579075 3.962745 3.477773 2.525291 3.249739 15 H 4.468161 4.682423 4.298563 3.517562 4.162798 16 H 3.875728 4.504442 3.673281 2.794041 3.578243 6 7 8 9 10 6 H 0.000000 7 C 2.772649 0.000000 8 H 2.683919 1.091676 0.000000 9 C 2.143271 3.880660 4.285044 0.000000 10 H 3.093831 4.285320 4.904035 1.091676 0.000000 11 C 3.962914 1.334859 2.098349 4.871456 5.060268 12 H 4.504795 2.120594 3.081179 4.965785 4.915153 13 H 4.682506 2.122070 2.446678 5.844681 6.097040 14 C 2.651341 4.871205 5.059749 1.334861 2.098338 15 H 3.736150 5.844497 6.096605 2.122072 2.446659 16 H 2.466579 4.965327 4.914404 2.120598 3.081172 11 12 13 14 15 11 C 0.000000 12 H 1.088944 0.000000 13 H 1.087665 1.848603 0.000000 14 C 5.996991 6.198491 6.923240 0.000000 15 H 6.923289 7.024312 7.890836 1.087664 0.000000 16 H 6.198293 6.576308 7.024066 1.088945 1.848602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551420 -0.169609 -0.519598 2 1 0 0.663249 -1.258301 -0.593777 3 1 0 0.215608 0.189329 -1.501560 4 6 0 -0.551479 0.169533 0.519820 5 1 0 -0.215666 -0.189424 1.501773 6 1 0 -0.663260 1.258231 0.594014 7 6 0 1.878388 0.455531 -0.169714 8 1 0 1.895027 1.547067 -0.164379 9 6 0 -1.878484 -0.455541 0.169954 10 1 0 -1.895388 -1.547075 0.165165 11 6 0 2.987101 -0.217705 0.145499 12 1 0 3.013847 -1.306300 0.152160 13 1 0 3.913844 0.288254 0.406587 14 6 0 -2.986953 0.217782 -0.145940 15 1 0 -3.913750 -0.288104 -0.406978 16 1 0 -3.013467 1.306380 -0.153129 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8614558 1.3409184 1.3228182 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 211.4210410893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612253 A.U. after 11 cycles Convg = 0.1791D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001030044 -0.001715264 0.002971141 2 1 0.000186141 0.000441516 -0.000374842 3 1 -0.000045378 0.000276648 -0.000767100 4 6 0.001028702 0.001717204 -0.002967756 5 1 0.000046501 -0.000277357 0.000768294 6 1 -0.000185577 -0.000440380 0.000372483 7 6 0.000943239 0.001778150 -0.000357013 8 1 -0.000669149 0.000004630 0.000373702 9 6 -0.000941226 -0.001780795 0.000349398 10 1 0.000664724 -0.000005508 -0.000373921 11 6 0.000546221 -0.000956562 -0.000245256 12 1 0.000349037 -0.000288066 -0.000044229 13 1 0.000530952 -0.000032782 -0.000318429 14 6 -0.000543167 0.000957350 0.000255163 15 1 -0.000531374 0.000032725 0.000315599 16 1 -0.000349602 0.000288489 0.000042766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971141 RMS 0.000923963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001971802 RMS 0.000580421 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3606D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09241 0.09252 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22006 0.27307 0.30862 0.31462 Eigenvalues --- 0.34861 0.35331 0.35393 0.35426 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36806 0.37729 Eigenvalues --- 0.62898 0.67099 RFO step: Lambda=-9.81430118D-05 EMin= 2.30000007D-03 Quartic linear search produced a step of -0.01817. Iteration 1 RMS(Cart)= 0.00880536 RMS(Int)= 0.00003377 Iteration 2 RMS(Cart)= 0.00004606 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00045 -0.00042 0.00211 0.00170 2.07460 R2 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07722 R3 2.93474 -0.00152 0.00000 -0.00546 -0.00546 2.92928 R4 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84394 R5 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R6 2.07290 0.00044 -0.00042 0.00211 0.00169 2.07460 R7 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84394 R8 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R9 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R10 2.06297 0.00001 -0.00051 0.00109 0.00059 2.06356 R11 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R12 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R13 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R14 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R15 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 A1 1.87038 -0.00024 0.00017 -0.00541 -0.00523 1.86514 A2 1.91176 -0.00009 -0.00004 0.00034 0.00029 1.91206 A3 1.91497 0.00002 0.00008 0.00117 0.00125 1.91622 A4 1.88593 0.00012 0.00009 0.00119 0.00128 1.88721 A5 1.91885 -0.00021 0.00001 -0.00113 -0.00112 1.91773 A6 1.95962 0.00037 -0.00030 0.00341 0.00312 1.96274 A7 1.88592 0.00013 0.00009 0.00120 0.00129 1.88721 A8 1.91174 -0.00009 -0.00004 0.00035 0.00030 1.91204 A9 1.95966 0.00036 -0.00029 0.00338 0.00309 1.96275 A10 1.87037 -0.00024 0.00017 -0.00540 -0.00522 1.86514 A11 1.91886 -0.00021 0.00001 -0.00113 -0.00113 1.91773 A12 1.91496 0.00003 0.00008 0.00117 0.00125 1.91621 A13 2.01423 0.00077 0.00003 0.00469 0.00472 2.01895 A14 2.18534 -0.00001 -0.00013 0.00023 0.00011 2.18544 A15 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A16 2.01429 0.00077 0.00003 0.00465 0.00468 2.01897 A17 2.18530 -0.00001 -0.00013 0.00025 0.00013 2.18543 A18 2.08341 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A19 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A20 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A21 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 1.10956 0.00027 -0.00024 0.00563 0.00540 1.11496 D2 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D3 -1.00955 0.00022 -0.00013 0.00410 0.00397 -1.00558 D4 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D5 -1.10962 -0.00027 0.00024 -0.00553 -0.00530 -1.11492 D6 1.02247 -0.00005 0.00011 -0.00149 -0.00139 1.02108 D7 -1.02252 0.00005 -0.00011 0.00159 0.00148 -1.02104 D8 1.00947 -0.00022 0.00012 -0.00398 -0.00386 1.00561 D9 3.14155 0.00000 0.00000 0.00006 0.00005 -3.14158 D10 3.04529 -0.00011 -0.00007 0.01069 0.01062 3.05592 D11 -0.11751 -0.00006 -0.00001 0.01380 0.01379 -0.10372 D12 0.99250 0.00030 -0.00033 0.01726 0.01692 1.00942 D13 -2.17031 0.00035 -0.00028 0.02037 0.02009 -2.15022 D14 -1.10763 0.00004 -0.00026 0.01428 0.01401 -1.09361 D15 2.01275 0.00010 -0.00021 0.01739 0.01718 2.02993 D16 1.10824 -0.00005 0.00026 -0.01447 -0.01421 1.09403 D17 -2.01206 -0.00010 0.00022 -0.01762 -0.01741 -2.02947 D18 -0.99190 -0.00030 0.00033 -0.01744 -0.01711 -1.00901 D19 2.17098 -0.00035 0.00029 -0.02060 -0.02031 2.15067 D20 -3.04469 0.00011 0.00006 -0.01089 -0.01082 -3.05551 D21 0.11819 0.00005 0.00002 -0.01405 -0.01403 0.10417 D22 0.02236 -0.00008 -0.00006 -0.00302 -0.00307 0.01929 D23 -3.12271 -0.00017 -0.00005 -0.00579 -0.00584 -3.12855 D24 -3.14122 -0.00001 0.00000 0.00032 0.00031 -3.14092 D25 -0.00310 -0.00010 0.00000 -0.00246 -0.00246 -0.00556 D26 3.12271 0.00017 0.00005 0.00572 0.00577 3.12848 D27 -0.02248 0.00008 0.00006 0.00308 0.00313 -0.01935 D28 0.00319 0.00010 0.00001 0.00234 0.00236 0.00555 D29 3.14118 0.00001 0.00001 -0.00030 -0.00028 3.14090 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.025494 0.001800 NO RMS Displacement 0.008806 0.001200 NO Predicted change in Energy=-5.063965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553856 0.170952 -0.514445 2 1 0 -0.662726 1.260851 -0.588575 3 1 0 -0.225455 -0.184587 -1.501374 4 6 0 0.553890 -0.170968 0.514544 5 1 0 0.225479 0.184549 1.501476 6 1 0 0.662763 -1.260869 0.588648 7 6 0 -1.878180 -0.450583 -0.161284 8 1 0 -1.899065 -1.542243 -0.144541 9 6 0 1.878216 0.450578 0.161406 10 1 0 1.899223 1.542240 0.145065 11 6 0 -2.987714 0.224047 0.142573 12 1 0 -3.013661 1.312541 0.138320 13 1 0 -3.914923 -0.281057 0.401836 14 6 0 2.987615 -0.224061 -0.142930 15 1 0 3.914823 0.281036 -0.402207 16 1 0 3.013447 -1.312560 -0.139075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097829 0.000000 3 H 1.099220 1.764568 0.000000 4 C 1.550106 2.178792 2.161363 0.000000 5 H 2.161362 2.513095 3.058874 1.099218 0.000000 6 H 2.178781 3.082507 2.513066 1.097829 1.764570 7 C 1.504946 2.142175 2.144317 2.539664 2.755640 8 H 2.209401 3.095648 2.546605 2.886482 3.194507 9 C 2.539673 2.770451 2.755666 1.504947 2.144317 10 H 2.886690 2.679736 3.194831 2.209415 2.546486 11 C 2.521539 2.648605 3.240312 3.582926 3.488952 12 H 2.789260 2.461289 3.564279 3.881980 3.690880 13 H 3.512926 3.732985 4.152552 4.471589 4.309168 14 C 3.582747 3.965924 3.488659 2.521529 3.240436 15 H 4.471443 4.684946 4.308929 3.512920 4.152659 16 H 3.881670 4.509850 3.690347 2.789242 3.564479 6 7 8 9 10 6 H 0.000000 7 C 2.770443 0.000000 8 H 2.679497 1.091988 0.000000 9 C 2.142174 3.876433 4.281681 0.000000 10 H 3.095645 4.281818 4.901520 1.091987 0.000000 11 C 3.966099 1.333612 2.094605 4.871236 5.061599 12 H 4.510137 2.118416 3.077682 4.967290 4.918255 13 H 4.685098 2.119944 2.439836 5.844104 6.098740 14 C 2.648605 4.871099 5.061348 1.333613 2.094602 15 H 3.732982 5.843988 6.098527 2.119946 2.439833 16 H 2.461293 4.967043 4.917882 2.118418 3.077680 11 12 13 14 15 11 C 0.000000 12 H 1.088812 0.000000 13 H 1.087227 1.849667 0.000000 14 C 5.998905 6.201255 6.924236 0.000000 15 H 6.924236 7.025671 7.890966 1.087227 0.000000 16 H 6.201163 6.579828 7.025588 1.088812 1.849667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554149 -0.182760 -0.510020 2 1 0 0.665542 -1.273942 -0.556305 3 1 0 0.224734 0.146683 -1.505628 4 6 0 -0.554195 0.182766 0.510173 5 1 0 -0.224771 -0.146655 1.505784 6 1 0 -0.665591 1.273949 0.556432 7 6 0 1.877090 0.450669 -0.173184 8 1 0 1.895437 1.542446 -0.184343 9 6 0 -1.877137 -0.450673 0.173359 10 1 0 -1.895606 -1.542442 0.184921 11 6 0 2.988248 -0.213399 0.147536 12 1 0 3.016728 -1.301584 0.171088 13 1 0 3.914328 0.300316 0.393578 14 6 0 -2.988161 0.213392 -0.147838 15 1 0 -3.914240 -0.300316 -0.393895 16 1 0 -3.016526 1.301571 -0.171789 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0017565 1.3411531 1.3223009 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 211.5722035896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681138 A.U. after 10 cycles Convg = 0.5108D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108120 -0.000545581 0.000961200 2 1 0.000016232 -0.000017438 -0.000094406 3 1 -0.000045163 0.000187427 -0.000190163 4 6 0.000107844 0.000547013 -0.000959029 5 1 0.000045576 -0.000188061 0.000190835 6 1 -0.000016289 0.000017600 0.000093603 7 6 0.000284325 0.000290177 -0.000189627 8 1 -0.000116237 0.000135823 0.000178690 9 6 -0.000282861 -0.000292370 0.000187039 10 1 0.000114532 -0.000135502 -0.000179983 11 6 -0.000276646 -0.000055963 -0.000119684 12 1 0.000071352 -0.000189821 0.000046685 13 1 0.000231419 0.000049376 -0.000103202 14 6 0.000276689 0.000056508 0.000120986 15 1 -0.000231117 -0.000049284 0.000103944 16 1 -0.000071533 0.000190095 -0.000046887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961200 RMS 0.000272623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000411521 RMS 0.000141136 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.89D-05 DEPred=-5.06D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.6519D-01 1.7794D-01 Trust test= 1.36D+00 RLast= 5.93D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03218 0.04059 Eigenvalues --- 0.04061 0.04988 0.05406 0.09169 0.09291 Eigenvalues --- 0.12813 0.12886 0.15555 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21282 0.21948 Eigenvalues --- 0.22000 0.22038 0.27140 0.31462 0.31920 Eigenvalues --- 0.35070 0.35331 0.35426 0.35488 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36806 0.37332 Eigenvalues --- 0.62898 0.68198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72297560D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51008 -0.51008 Iteration 1 RMS(Cart)= 0.01161117 RMS(Int)= 0.00004786 Iteration 2 RMS(Cart)= 0.00006751 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07460 -0.00001 0.00087 -0.00039 0.00047 2.07507 R2 2.07722 0.00010 0.00106 -0.00005 0.00102 2.07824 R3 2.92928 -0.00041 -0.00278 -0.00035 -0.00313 2.92614 R4 2.84394 -0.00030 -0.00294 0.00055 -0.00239 2.84155 R5 2.07722 0.00010 0.00106 -0.00005 0.00102 2.07824 R6 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R7 2.84394 -0.00030 -0.00294 0.00055 -0.00239 2.84155 R8 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R9 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R10 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R11 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R12 2.05756 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R13 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 1.86514 -0.00006 -0.00267 -0.00137 -0.00404 1.86110 A2 1.91206 -0.00003 0.00015 0.00043 0.00057 1.91263 A3 1.91622 -0.00012 0.00064 -0.00112 -0.00050 1.91572 A4 1.88721 -0.00004 0.00065 -0.00019 0.00046 1.88767 A5 1.91773 -0.00010 -0.00057 -0.00007 -0.00065 1.91707 A6 1.96274 0.00034 0.00159 0.00217 0.00375 1.96649 A7 1.88721 -0.00004 0.00066 -0.00019 0.00046 1.88767 A8 1.91204 -0.00003 0.00015 0.00043 0.00058 1.91262 A9 1.96275 0.00033 0.00157 0.00216 0.00373 1.96648 A10 1.86514 -0.00006 -0.00266 -0.00137 -0.00404 1.86111 A11 1.91773 -0.00010 -0.00057 -0.00007 -0.00065 1.91708 A12 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A13 2.01895 0.00010 0.00241 -0.00059 0.00182 2.02076 A14 2.18544 0.00015 0.00005 0.00105 0.00110 2.18655 A15 2.07866 -0.00024 -0.00243 -0.00046 -0.00289 2.07577 A16 2.01897 0.00009 0.00239 -0.00060 0.00179 2.02076 A17 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A18 2.07865 -0.00024 -0.00242 -0.00046 -0.00288 2.07577 A19 2.12311 -0.00002 -0.00083 0.00036 -0.00047 2.12264 A20 2.12803 -0.00006 -0.00056 -0.00019 -0.00075 2.12728 A21 2.03203 0.00008 0.00138 -0.00015 0.00122 2.03325 A22 2.12803 -0.00006 -0.00056 -0.00019 -0.00075 2.12729 A23 2.12311 -0.00002 -0.00083 0.00036 -0.00047 2.12264 A24 2.03203 0.00008 0.00138 -0.00015 0.00122 2.03325 D1 1.11496 0.00011 0.00275 0.00147 0.00423 1.11919 D2 -3.14157 0.00000 0.00003 -0.00004 0.00000 -3.14158 D3 -1.00558 0.00005 0.00203 0.00031 0.00234 -1.00324 D4 -3.14157 0.00000 0.00002 -0.00004 -0.00002 -3.14159 D5 -1.11492 -0.00011 -0.00270 -0.00154 -0.00425 -1.11917 D6 1.02108 -0.00006 -0.00071 -0.00119 -0.00190 1.01917 D7 -1.02104 0.00006 0.00076 0.00112 0.00188 -1.01916 D8 1.00561 -0.00005 -0.00197 -0.00039 -0.00235 1.00326 D9 -3.14158 0.00000 0.00003 -0.00004 -0.00001 -3.14159 D10 3.05592 -0.00004 0.00542 0.01140 0.01681 3.07273 D11 -0.10372 -0.00002 0.00703 0.01167 0.01871 -0.08501 D12 1.00942 0.00017 0.00863 0.01377 0.02240 1.03182 D13 -2.15022 0.00019 0.01025 0.01405 0.02430 -2.12592 D14 -1.09361 0.00007 0.00715 0.01263 0.01977 -1.07384 D15 2.02993 0.00009 0.00876 0.01290 0.02167 2.05161 D16 1.09403 -0.00007 -0.00725 -0.01276 -0.02000 1.07403 D17 -2.02947 -0.00009 -0.00888 -0.01305 -0.02194 -2.05141 D18 -1.00901 -0.00018 -0.00873 -0.01390 -0.02262 -1.03163 D19 2.15067 -0.00019 -0.01036 -0.01419 -0.02456 2.12611 D20 -3.05551 0.00003 -0.00552 -0.01152 -0.01704 -3.07256 D21 0.10417 0.00002 -0.00715 -0.01182 -0.01898 0.08519 D22 0.01929 -0.00006 -0.00157 -0.00224 -0.00381 0.01548 D23 -3.12855 -0.00004 -0.00298 0.00005 -0.00293 -3.13148 D24 -3.14092 -0.00005 0.00016 -0.00196 -0.00181 3.14046 D25 -0.00556 -0.00002 -0.00126 0.00033 -0.00093 -0.00650 D26 3.12848 0.00004 0.00294 0.00002 0.00297 3.13145 D27 -0.01935 0.00006 0.00160 0.00225 0.00384 -0.01551 D28 0.00555 0.00002 0.00120 -0.00028 0.00093 0.00647 D29 3.14090 0.00005 -0.00014 0.00195 0.00181 -3.14048 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.032076 0.001800 NO RMS Displacement 0.011603 0.001200 NO Predicted change in Energy=-1.684620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557409 0.174543 -0.508166 2 1 0 -0.666240 1.265172 -0.574963 3 1 0 -0.236066 -0.171177 -1.501485 4 6 0 0.557418 -0.174572 0.508186 5 1 0 0.236078 0.171140 1.501508 6 1 0 0.666256 -1.265200 0.574967 7 6 0 -1.879818 -0.447655 -0.154383 8 1 0 -1.899229 -1.539082 -0.127904 9 6 0 1.879819 0.447639 0.154391 10 1 0 1.899262 1.539070 0.128091 11 6 0 -2.993580 0.224631 0.138205 12 1 0 -3.023152 1.312700 0.126319 13 1 0 -3.919452 -0.282793 0.395884 14 6 0 2.993530 -0.224638 -0.138411 15 1 0 3.919392 0.282795 -0.396111 16 1 0 3.023067 -1.312709 -0.126692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098078 0.000000 3 H 1.099758 1.762552 0.000000 4 C 1.548448 2.177938 2.160649 0.000000 5 H 2.160653 2.514521 3.059096 1.099757 0.000000 6 H 2.177933 3.082315 2.514503 1.098078 1.762556 7 C 1.503682 2.140896 2.143139 2.540412 2.757154 8 H 2.209433 3.095798 2.554213 2.881252 3.184239 9 C 2.540402 2.771775 2.757142 1.503683 2.143142 10 H 2.881317 2.674156 3.184351 2.209431 2.554151 11 C 2.520959 2.647233 3.232512 3.592469 3.506015 12 H 2.788881 2.459489 3.552391 3.895931 3.717106 13 H 3.511381 3.731236 4.144852 4.479586 4.323990 14 C 3.592385 3.975428 3.505869 2.520959 3.232571 15 H 4.479511 4.693088 4.323860 3.511382 4.144903 16 H 3.895799 4.522987 3.716867 2.788880 3.552485 6 7 8 9 10 6 H 0.000000 7 C 2.771791 0.000000 8 H 2.674089 1.091921 0.000000 9 C 2.140897 3.877082 4.278780 0.000000 10 H 3.095793 4.278822 4.895824 1.091920 0.000000 11 C 3.975520 1.333432 2.092631 4.878525 5.066335 12 H 4.523116 2.117747 3.075791 4.978779 4.927616 13 H 4.693177 2.118980 2.435963 5.850076 6.103141 14 C 2.647241 4.878475 5.066258 1.333432 2.092632 15 H 3.731243 5.850028 6.103075 2.118981 2.435967 16 H 2.459500 4.978692 4.927499 2.117747 3.075792 11 12 13 14 15 11 C 0.000000 12 H 1.088535 0.000000 13 H 1.086792 1.849761 0.000000 14 C 6.010311 6.215621 6.933842 0.000000 15 H 6.933834 7.037936 7.899026 1.086792 0.000000 16 H 6.215596 6.596480 7.037925 1.088535 1.849761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557967 -0.198763 -0.498530 2 1 0 0.670241 -1.291036 -0.509016 3 1 0 0.235567 0.094264 -1.508313 4 6 0 -0.557990 0.198779 0.498613 5 1 0 -0.235593 -0.094239 1.508398 6 1 0 -0.670270 1.291051 0.509082 7 6 0 1.878395 0.445016 -0.177473 8 1 0 1.894361 1.536413 -0.207310 9 6 0 -1.878409 -0.445014 0.177545 10 1 0 -1.894408 -1.536405 0.207560 11 6 0 2.994262 -0.207774 0.149247 12 1 0 3.027267 -1.294909 0.193478 13 1 0 3.918520 0.315179 0.380297 14 6 0 -2.994226 0.207756 -0.149389 15 1 0 -3.918474 -0.315206 -0.380460 16 1 0 -3.027197 1.294886 -0.193786 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1686204 1.3376234 1.3179305 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 211.5519646240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703502 A.U. after 10 cycles Convg = 0.4041D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339896 0.000228116 -0.000261529 2 1 -0.000024150 -0.000067611 0.000083087 3 1 -0.000067273 0.000006793 0.000051675 4 6 -0.000340050 -0.000227662 0.000260685 5 1 0.000067529 -0.000007157 -0.000051418 6 1 0.000024066 0.000067379 -0.000083005 7 6 -0.000199336 -0.000255039 0.000143859 8 1 0.000116883 0.000031226 0.000013224 9 6 0.000199319 0.000254837 -0.000142409 10 1 -0.000116780 -0.000030920 -0.000014560 11 6 -0.000034567 0.000157207 -0.000071634 12 1 -0.000049929 -0.000000627 0.000031324 13 1 -0.000039526 -0.000000162 -0.000022138 14 6 0.000034474 -0.000157251 0.000071892 15 1 0.000039557 0.000000243 0.000022576 16 1 0.000049885 0.000000629 -0.000031629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340050 RMS 0.000134102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237984 RMS 0.000066029 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-05 DEPred=-1.68D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.6519D-01 2.2167D-01 Trust test= 1.33D+00 RLast= 7.39D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00648 0.01693 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03220 0.04028 Eigenvalues --- 0.04032 0.05394 0.05428 0.09184 0.09334 Eigenvalues --- 0.12841 0.12916 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16911 0.21800 0.21943 Eigenvalues --- 0.22000 0.22048 0.27175 0.31462 0.33734 Eigenvalues --- 0.35304 0.35331 0.35426 0.35877 0.36367 Eigenvalues --- 0.36539 0.36648 0.36762 0.36806 0.37487 Eigenvalues --- 0.62898 0.69700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.48284358D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37919 -0.51054 0.13135 Iteration 1 RMS(Cart)= 0.00636322 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R2 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R3 2.92614 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R4 2.84155 0.00024 -0.00015 0.00037 0.00022 2.84176 R5 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R6 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.84155 0.00024 -0.00015 0.00036 0.00022 2.84177 R8 2.06343 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R9 2.51982 0.00017 0.00018 -0.00005 0.00013 2.51996 R10 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R11 2.51982 0.00017 0.00018 -0.00005 0.00013 2.51996 R12 2.05703 0.00000 -0.00017 0.00012 -0.00004 2.05699 R13 2.05374 0.00003 -0.00020 0.00019 -0.00002 2.05372 R14 2.05374 0.00003 -0.00020 0.00019 -0.00002 2.05372 R15 2.05703 0.00000 -0.00017 0.00012 -0.00004 2.05699 A1 1.86110 0.00002 -0.00084 0.00068 -0.00016 1.86094 A2 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A3 1.91572 -0.00001 -0.00035 0.00009 -0.00027 1.91545 A4 1.88767 0.00003 0.00001 0.00043 0.00044 1.88811 A5 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A6 1.96649 -0.00004 0.00101 -0.00079 0.00022 1.96672 A7 1.88767 0.00003 0.00001 0.00043 0.00043 1.88811 A8 1.91262 0.00002 0.00018 0.00014 0.00033 1.91295 A9 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00068 -0.00017 1.86094 A11 1.91708 -0.00001 -0.00010 -0.00047 -0.00057 1.91651 A12 1.91572 -0.00001 -0.00035 0.00009 -0.00026 1.91546 A13 2.02076 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A14 2.18655 0.00000 0.00040 -0.00030 0.00010 2.18665 A15 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A16 2.02076 -0.00011 0.00006 -0.00035 -0.00028 2.02048 A17 2.18655 0.00000 0.00041 -0.00030 0.00011 2.18665 A18 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A19 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A20 2.12728 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A21 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 1.11919 -0.00005 0.00089 -0.00111 -0.00022 1.11897 D2 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D3 -1.00324 -0.00003 0.00037 -0.00031 0.00005 -1.00318 D4 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14158 D5 -1.11917 0.00005 -0.00092 0.00113 0.00022 -1.11895 D6 1.01917 0.00003 -0.00054 0.00081 0.00027 1.01944 D7 -1.01916 -0.00003 0.00052 -0.00078 -0.00026 -1.01942 D8 1.00326 0.00003 -0.00039 0.00034 -0.00005 1.00321 D9 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D10 3.07273 0.00003 0.00498 0.00479 0.00977 3.08250 D11 -0.08501 0.00006 0.00528 0.00675 0.01203 -0.07298 D12 1.03182 0.00002 0.00627 0.00419 0.01046 1.04227 D13 -2.12592 0.00004 0.00657 0.00614 0.01271 -2.11321 D14 -1.07384 0.00003 0.00566 0.00449 0.01015 -1.06370 D15 2.05161 0.00005 0.00596 0.00644 0.01240 2.06401 D16 1.07403 -0.00003 -0.00572 -0.00456 -0.01028 1.06375 D17 -2.05141 -0.00005 -0.00603 -0.00650 -0.01253 -2.06394 D18 -1.03163 -0.00002 -0.00633 -0.00426 -0.01059 -1.04222 D19 2.12611 -0.00004 -0.00664 -0.00620 -0.01284 2.11327 D20 -3.07256 -0.00003 -0.00504 -0.00485 -0.00989 -3.08245 D21 0.08519 -0.00006 -0.00535 -0.00679 -0.01215 0.07304 D22 0.01548 -0.00003 -0.00104 -0.00114 -0.00218 0.01330 D23 -3.13148 -0.00003 -0.00034 -0.00235 -0.00269 -3.13417 D24 3.14046 0.00000 -0.00073 0.00086 0.00014 3.14060 D25 -0.00650 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 D26 3.13145 0.00003 0.00037 0.00233 0.00270 3.13414 D27 -0.01551 0.00003 0.00105 0.00115 0.00219 -0.01331 D28 0.00647 0.00001 0.00004 0.00034 0.00038 0.00686 D29 -3.14048 0.00000 0.00072 -0.00084 -0.00012 -3.14060 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016964 0.001800 NO RMS Displacement 0.006361 0.001200 NO Predicted change in Energy=-2.596639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558921 0.177032 -0.505334 2 1 0 -0.667777 1.267943 -0.567018 3 1 0 -0.241626 -0.164333 -1.501499 4 6 0 0.558916 -0.177068 0.505298 5 1 0 0.241621 0.164289 1.501465 6 1 0 0.667781 -1.267978 0.566971 7 6 0 -1.880599 -0.446194 -0.150142 8 1 0 -1.897681 -1.537521 -0.119094 9 6 0 1.880585 0.446177 0.150103 10 1 0 1.897662 1.537505 0.119114 11 6 0 -2.996663 0.225122 0.136158 12 1 0 -3.028798 1.313032 0.119488 13 1 0 -3.922218 -0.283384 0.392803 14 6 0 2.996639 -0.225122 -0.136274 15 1 0 3.922181 0.283397 -0.392937 16 1 0 3.028774 -1.313034 -0.119666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098062 0.000000 3 H 1.099795 1.762461 0.000000 4 C 1.548006 2.177772 2.160616 0.000000 5 H 2.160618 2.514693 3.059299 1.099794 0.000000 6 H 2.177771 3.082294 2.514681 1.098062 1.762463 7 C 1.503797 2.140791 2.142858 2.540327 2.757591 8 H 2.209333 3.095792 2.557187 2.876728 3.177889 9 C 2.540320 2.771951 2.757588 1.503797 2.142858 10 H 2.876738 2.669255 3.177923 2.209330 2.557164 11 C 2.521193 2.646818 3.228594 3.597244 3.514861 12 H 2.789479 2.459216 3.546622 3.903964 3.731637 13 H 3.511467 3.730852 4.141172 4.483806 4.332101 14 C 3.597212 3.980292 3.514811 2.521194 3.228615 15 H 4.483773 4.697590 4.332051 3.511468 4.141192 16 H 3.903919 4.530568 3.731554 2.789480 3.546655 6 7 8 9 10 6 H 0.000000 7 C 2.771970 0.000000 8 H 2.669257 1.091902 0.000000 9 C 2.140794 3.877238 4.275841 0.000000 10 H 3.095791 4.275841 4.890517 1.091902 0.000000 11 C 3.980339 1.333504 2.092803 4.882275 5.067254 12 H 4.530623 2.118003 3.076036 4.985420 4.931571 13 H 4.697643 2.118845 2.435908 5.853519 6.104224 14 C 2.646825 4.882265 5.067253 1.333503 2.092804 15 H 3.730859 5.853504 6.104222 2.118846 2.435911 16 H 2.459225 4.985406 4.931567 2.118002 3.076037 11 12 13 14 15 11 C 0.000000 12 H 1.088512 0.000000 13 H 1.086783 1.849715 0.000000 14 C 6.016362 6.223923 6.939301 0.000000 15 H 6.939290 7.045483 7.904001 1.086783 0.000000 16 H 6.223926 6.606632 7.045501 1.088513 1.849715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559584 -0.207663 -0.492746 2 1 0 0.672461 -1.299865 -0.482947 3 1 0 0.241078 0.066627 -1.509047 4 6 0 -0.559594 0.207683 0.492775 5 1 0 -0.241087 -0.066598 1.509078 6 1 0 -0.672479 1.299883 0.482965 7 6 0 1.878941 0.442324 -0.179350 8 1 0 1.892002 1.533399 -0.219772 9 6 0 -1.878942 -0.442322 0.179377 10 1 0 -1.891998 -1.533396 0.219858 11 6 0 2.997459 -0.204712 0.150036 12 1 0 3.033602 -1.291257 0.204572 13 1 0 3.921123 0.322897 0.372681 14 6 0 -2.997449 0.204692 -0.150086 15 1 0 -3.921101 -0.322932 -0.372746 16 1 0 -3.033592 1.291233 -0.204682 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2455838 1.3358207 1.3156230 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 211.5176291677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611708806 A.U. after 8 cycles Convg = 0.7013D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191065 0.000192216 -0.000233017 2 1 -0.000015734 -0.000051494 0.000060698 3 1 -0.000033034 -0.000012808 0.000056593 4 6 -0.000190894 -0.000191838 0.000232788 5 1 0.000032853 0.000012657 -0.000056334 6 1 0.000015785 0.000051419 -0.000060623 7 6 -0.000236206 -0.000135024 0.000050847 8 1 0.000085013 0.000017035 0.000002720 9 6 0.000235611 0.000135025 -0.000050805 10 1 -0.000084697 -0.000017010 -0.000002971 11 6 0.000030346 0.000049752 -0.000067326 12 1 -0.000025704 0.000005659 0.000021898 13 1 -0.000044571 0.000007032 0.000021703 14 6 -0.000030311 -0.000049974 0.000066887 15 1 0.000044709 -0.000006999 -0.000021217 16 1 0.000025769 -0.000005647 -0.000021840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236206 RMS 0.000098774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204380 RMS 0.000048343 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.30D-06 DEPred=-2.60D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.98D-02 DXNew= 5.6519D-01 1.1928D-01 Trust test= 2.04D+00 RLast= 3.98D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01745 Eigenvalues --- 0.03144 0.03198 0.03198 0.03290 0.04026 Eigenvalues --- 0.04029 0.05342 0.05392 0.09190 0.09338 Eigenvalues --- 0.12843 0.12915 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16205 0.21773 0.21943 Eigenvalues --- 0.22000 0.22074 0.27505 0.31462 0.32605 Eigenvalues --- 0.35124 0.35331 0.35426 0.35462 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36806 0.37811 Eigenvalues --- 0.62898 0.68585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.48839989D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50265 -0.45877 -0.15539 0.11152 Iteration 1 RMS(Cart)= 0.00312149 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R2 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R3 2.92531 0.00010 0.00005 0.00010 0.00015 2.92545 R4 2.84176 0.00020 0.00065 0.00013 0.00078 2.84255 R5 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84177 0.00020 0.00065 0.00013 0.00078 2.84255 R8 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R9 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R10 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R11 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R12 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R13 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A2 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A3 1.91545 -0.00001 -0.00029 0.00007 -0.00022 1.91523 A4 1.88811 0.00000 0.00010 0.00008 0.00018 1.88828 A5 1.91651 -0.00001 -0.00019 -0.00024 -0.00042 1.91609 A6 1.96672 -0.00001 -0.00007 -0.00010 -0.00017 1.96655 A7 1.88811 0.00000 0.00009 0.00008 0.00017 1.88828 A8 1.91295 0.00001 0.00016 -0.00004 0.00012 1.91307 A9 1.96671 -0.00001 -0.00007 -0.00010 -0.00016 1.96655 A10 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A11 1.91651 -0.00001 -0.00019 -0.00023 -0.00042 1.91609 A12 1.91546 -0.00001 -0.00029 0.00007 -0.00023 1.91523 A13 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A14 2.18665 0.00000 0.00009 -0.00009 0.00000 2.18665 A15 2.07597 0.00008 0.00051 0.00013 0.00064 2.07661 A16 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A17 2.18665 0.00000 0.00009 -0.00009 0.00000 2.18665 A18 2.07597 0.00008 0.00051 0.00013 0.00064 2.07661 A19 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A20 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A21 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 1.11897 -0.00004 -0.00053 -0.00031 -0.00084 1.11813 D2 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D3 -1.00318 -0.00002 -0.00031 -0.00001 -0.00033 -1.00351 D4 -3.14158 0.00000 0.00000 0.00000 -0.00001 3.14159 D5 -1.11895 0.00004 0.00051 0.00031 0.00082 -1.11813 D6 1.01944 0.00002 0.00021 0.00030 0.00051 1.01995 D7 -1.01942 -0.00002 -0.00021 -0.00031 -0.00052 -1.01995 D8 1.00321 0.00002 0.00030 0.00000 0.00030 1.00351 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 3.08250 0.00003 0.00446 0.00146 0.00593 3.08843 D11 -0.07298 0.00002 0.00533 0.00054 0.00587 -0.06711 D12 1.04227 0.00001 0.00435 0.00127 0.00562 1.04790 D13 -2.11321 0.00000 0.00522 0.00035 0.00556 -2.10764 D14 -1.06370 0.00002 0.00440 0.00140 0.00581 -1.05789 D15 2.06401 0.00001 0.00527 0.00048 0.00574 2.06975 D16 1.06375 -0.00002 -0.00446 -0.00140 -0.00586 1.05789 D17 -2.06394 -0.00001 -0.00532 -0.00049 -0.00581 -2.06975 D18 -1.04222 -0.00001 -0.00441 -0.00127 -0.00568 -1.04790 D19 2.11327 0.00000 -0.00527 -0.00036 -0.00563 2.10764 D20 -3.08245 -0.00003 -0.00451 -0.00146 -0.00598 -3.08843 D21 0.07304 -0.00002 -0.00537 -0.00056 -0.00593 0.06711 D22 0.01330 -0.00001 -0.00092 0.00017 -0.00075 0.01255 D23 -3.13417 0.00002 -0.00083 0.00102 0.00019 -3.13398 D24 3.14060 -0.00002 -0.00004 -0.00078 -0.00083 3.13977 D25 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D26 3.13414 -0.00002 0.00084 -0.00100 -0.00016 3.13398 D27 -0.01331 0.00001 0.00092 -0.00016 0.00076 -0.01255 D28 0.00686 -0.00001 -0.00003 -0.00007 -0.00010 0.00675 D29 -3.14060 0.00002 0.00005 0.00077 0.00082 -3.13978 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008310 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-7.842777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559536 0.178458 -0.504235 2 1 0 -0.668428 1.269432 -0.562963 3 1 0 -0.244034 -0.160962 -1.501537 4 6 0 0.559521 -0.178477 0.504167 5 1 0 0.244020 0.160943 1.501469 6 1 0 0.668414 -1.269451 0.562895 7 6 0 -1.881222 -0.445492 -0.148592 8 1 0 -1.896412 -1.536731 -0.114785 9 6 0 1.881205 0.445474 0.148521 10 1 0 1.896393 1.536713 0.114717 11 6 0 -2.998335 0.225328 0.134836 12 1 0 -3.031727 1.313160 0.115989 13 1 0 -3.923610 -0.283507 0.392108 14 6 0 2.998320 -0.225344 -0.134909 15 1 0 3.923594 0.283493 -0.392180 16 1 0 3.031714 -1.313175 -0.116062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099709 1.762685 0.000000 4 C 1.548084 2.177858 2.160753 0.000000 5 H 2.160754 2.514595 3.059390 1.099709 0.000000 6 H 2.177858 3.082309 2.514595 1.097966 1.762685 7 C 1.504211 2.140919 2.142849 2.540593 2.758100 8 H 2.209249 3.095700 2.558549 2.873945 3.174243 9 C 2.540592 2.772318 2.758097 1.504211 2.142850 10 H 2.873943 2.666271 3.174241 2.209248 2.558547 11 C 2.521577 2.646799 3.226936 3.599695 3.519190 12 H 2.789974 2.459282 3.544102 3.908033 3.738673 13 H 3.511956 3.730950 4.140071 4.485761 4.335592 14 C 3.599694 3.982791 3.519187 2.521578 3.226937 15 H 4.485759 4.699778 4.335589 3.511957 4.140072 16 H 3.908033 4.534384 3.738671 2.789975 3.544104 6 7 8 9 10 6 H 0.000000 7 C 2.772321 0.000000 8 H 2.666275 1.091868 0.000000 9 C 2.140920 3.877880 4.274209 0.000000 10 H 3.095699 4.274207 4.887136 1.091868 0.000000 11 C 3.982794 1.333519 2.093179 4.884524 5.067396 12 H 4.534385 2.118141 3.076374 4.989072 4.933189 13 H 4.699781 2.118949 2.436605 5.855479 6.104309 14 C 2.646800 4.884525 5.067400 1.333519 2.093179 15 H 3.730951 5.855479 6.104312 2.118949 2.436605 16 H 2.459284 4.989075 4.933194 2.118141 3.076374 11 12 13 14 15 11 C 0.000000 12 H 1.088508 0.000000 13 H 1.086846 1.849606 0.000000 14 C 6.019613 6.228275 6.942207 0.000000 15 H 6.942207 7.049464 7.906656 1.086846 0.000000 16 H 6.228277 6.611868 7.049467 1.088508 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560298 -0.212143 -0.490102 2 1 0 0.673512 -1.304072 -0.470032 3 1 0 0.243594 0.053236 -1.509235 4 6 0 -0.560299 0.212145 0.490104 5 1 0 -0.243595 -0.053234 1.509238 6 1 0 -0.673513 1.304074 0.470034 7 6 0 1.879458 0.441047 -0.180569 8 1 0 1.890329 1.531934 -0.225533 9 6 0 -1.879458 -0.441046 0.180568 10 1 0 -1.890326 -1.531934 0.225536 11 6 0 2.999177 -0.203170 0.150324 12 1 0 3.036872 -1.289389 0.209956 13 1 0 3.922397 0.326545 0.370101 14 6 0 -2.999177 0.203168 -0.150326 15 1 0 -3.922396 -0.326548 -0.370102 16 1 0 -3.036874 1.289387 -0.209958 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772821 1.3347678 1.3143439 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 211.4858736390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611710351 A.U. after 8 cycles Convg = 0.4416D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014489 0.000015442 -0.000035765 2 1 -0.000000718 -0.000003564 0.000008828 3 1 0.000008604 0.000003916 0.000001967 4 6 -0.000014479 -0.000015515 0.000035536 5 1 -0.000008574 -0.000003881 -0.000001986 6 1 0.000000697 0.000003505 -0.000008829 7 6 -0.000021096 0.000007096 0.000027790 8 1 0.000008494 -0.000001537 -0.000017338 9 6 0.000021015 -0.000006928 -0.000027423 10 1 -0.000008401 0.000001520 0.000017211 11 6 0.000014719 -0.000013676 0.000005981 12 1 -0.000002440 0.000005744 -0.000005362 13 1 -0.000009422 0.000007565 -0.000010365 14 6 -0.000014701 0.000013633 -0.000005789 15 1 0.000009390 -0.000007570 0.000010268 16 1 0.000002422 -0.000005749 0.000005277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035765 RMS 0.000013366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015751 RMS 0.000006517 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.54D-06 DEPred=-7.84D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.6519D-01 6.0813D-02 Trust test= 1.97D+00 RLast= 2.03D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01760 Eigenvalues --- 0.03144 0.03198 0.03198 0.03331 0.04028 Eigenvalues --- 0.04032 0.04856 0.05392 0.09211 0.09336 Eigenvalues --- 0.12842 0.12936 0.14592 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21597 0.21944 Eigenvalues --- 0.22000 0.22056 0.27233 0.30177 0.31462 Eigenvalues --- 0.35065 0.35331 0.35425 0.35426 0.36367 Eigenvalues --- 0.36422 0.36648 0.36709 0.36806 0.37868 Eigenvalues --- 0.62898 0.68100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.90025609D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89844 0.20531 -0.13853 0.03058 0.00420 Iteration 1 RMS(Cart)= 0.00008837 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R2 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R3 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R4 2.84255 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.84255 0.00001 0.00005 0.00002 0.00007 2.84261 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R9 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R11 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R12 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R13 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A2 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A3 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A4 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88827 A5 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A6 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A7 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A11 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A12 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A13 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A14 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A15 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A16 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A17 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A18 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A19 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A20 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A21 2.03294 -0.00001 -0.00003 -0.00003 -0.00005 2.03288 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00005 2.03288 D1 1.11813 0.00000 -0.00011 0.00002 -0.00008 1.11805 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11813 0.00000 0.00011 -0.00003 0.00008 -1.11805 D6 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D7 -1.01995 0.00000 -0.00005 0.00007 0.00003 -1.01992 D8 1.00351 0.00001 0.00006 0.00005 0.00011 1.00362 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D11 -0.06711 0.00001 -0.00006 0.00008 0.00003 -0.06709 D12 1.04790 -0.00001 -0.00034 0.00001 -0.00032 1.04758 D13 -2.10764 0.00000 -0.00018 0.00006 -0.00011 -2.10775 D14 -1.05789 0.00000 -0.00028 -0.00001 -0.00029 -1.05818 D15 2.06975 0.00000 -0.00012 0.00004 -0.00008 2.06967 D16 1.05789 0.00000 0.00028 0.00001 0.00029 1.05819 D17 -2.06975 0.00000 0.00013 -0.00004 0.00009 -2.06967 D18 -1.04790 0.00001 0.00034 -0.00001 0.00032 -1.04757 D19 2.10764 0.00000 0.00018 -0.00007 0.00011 2.10776 D20 -3.08843 0.00000 0.00022 -0.00003 0.00019 -3.08824 D21 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D22 0.01255 0.00000 0.00000 0.00005 0.00004 0.01259 D23 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420 D24 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D25 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 D26 3.13398 0.00001 0.00017 0.00005 0.00021 3.13420 D27 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D28 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D29 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.650727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6561 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6109 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7347 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1906 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7838 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.675 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1906 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6109 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6749 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6561 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7838 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7347 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7285 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.2858 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.981 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7284 -DE/DX = 0.0 ! ! A17 A(4,9,14) 125.2858 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9811 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.6515 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8691 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4788 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8691 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4788 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0643 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -57.4969 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.0643 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.4387 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.4388 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.497 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.9539 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -3.8453 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 60.0401 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -120.7591 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.6126 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 118.5882 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.6128 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -118.5881 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -60.04 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 120.7591 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -176.9538 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 3.8453 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 0.7188 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.5638 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.8957 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.3869 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.564 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -0.7188 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.3869 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559536 0.178458 -0.504235 2 1 0 -0.668428 1.269432 -0.562963 3 1 0 -0.244034 -0.160962 -1.501537 4 6 0 0.559521 -0.178477 0.504167 5 1 0 0.244020 0.160943 1.501469 6 1 0 0.668414 -1.269451 0.562895 7 6 0 -1.881222 -0.445492 -0.148592 8 1 0 -1.896412 -1.536731 -0.114785 9 6 0 1.881205 0.445474 0.148521 10 1 0 1.896393 1.536713 0.114717 11 6 0 -2.998335 0.225328 0.134836 12 1 0 -3.031727 1.313160 0.115989 13 1 0 -3.923610 -0.283507 0.392108 14 6 0 2.998320 -0.225344 -0.134909 15 1 0 3.923594 0.283493 -0.392180 16 1 0 3.031714 -1.313175 -0.116062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099709 1.762685 0.000000 4 C 1.548084 2.177858 2.160753 0.000000 5 H 2.160754 2.514595 3.059390 1.099709 0.000000 6 H 2.177858 3.082309 2.514595 1.097966 1.762685 7 C 1.504211 2.140919 2.142849 2.540593 2.758100 8 H 2.209249 3.095700 2.558549 2.873945 3.174243 9 C 2.540592 2.772318 2.758097 1.504211 2.142850 10 H 2.873943 2.666271 3.174241 2.209248 2.558547 11 C 2.521577 2.646799 3.226936 3.599695 3.519190 12 H 2.789974 2.459282 3.544102 3.908033 3.738673 13 H 3.511956 3.730950 4.140071 4.485761 4.335592 14 C 3.599694 3.982791 3.519187 2.521578 3.226937 15 H 4.485759 4.699778 4.335589 3.511957 4.140072 16 H 3.908033 4.534384 3.738671 2.789975 3.544104 6 7 8 9 10 6 H 0.000000 7 C 2.772321 0.000000 8 H 2.666275 1.091868 0.000000 9 C 2.140920 3.877880 4.274209 0.000000 10 H 3.095699 4.274207 4.887136 1.091868 0.000000 11 C 3.982794 1.333519 2.093179 4.884524 5.067396 12 H 4.534385 2.118141 3.076374 4.989072 4.933189 13 H 4.699781 2.118949 2.436605 5.855479 6.104309 14 C 2.646800 4.884525 5.067400 1.333519 2.093179 15 H 3.730951 5.855479 6.104312 2.118949 2.436605 16 H 2.459284 4.989075 4.933194 2.118141 3.076374 11 12 13 14 15 11 C 0.000000 12 H 1.088508 0.000000 13 H 1.086846 1.849606 0.000000 14 C 6.019613 6.228275 6.942207 0.000000 15 H 6.942207 7.049464 7.906656 1.086846 0.000000 16 H 6.228277 6.611868 7.049467 1.088508 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560298 -0.212143 -0.490102 2 1 0 0.673512 -1.304072 -0.470032 3 1 0 0.243594 0.053236 -1.509235 4 6 0 -0.560299 0.212145 0.490104 5 1 0 -0.243595 -0.053234 1.509238 6 1 0 -0.673513 1.304074 0.470034 7 6 0 1.879458 0.441047 -0.180569 8 1 0 1.890329 1.531934 -0.225533 9 6 0 -1.879458 -0.441046 0.180568 10 1 0 -1.890326 -1.531934 0.225536 11 6 0 2.999177 -0.203170 0.150324 12 1 0 3.036872 -1.289389 0.209956 13 1 0 3.922397 0.326545 0.370101 14 6 0 -2.999177 0.203168 -0.150326 15 1 0 -3.922396 -0.326548 -0.370102 16 1 0 -3.036874 1.289387 -0.209958 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772821 1.3347678 1.3143439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054533 0.367802 0.363104 0.351928 -0.044004 -0.038447 2 H 0.367802 0.597702 -0.035495 -0.038447 -0.004591 0.005350 3 H 0.363104 -0.035495 0.596271 -0.044004 0.006301 -0.004591 4 C 0.351928 -0.038447 -0.044004 5.054533 0.363104 0.367802 5 H -0.044004 -0.004591 0.006301 0.363104 0.596270 -0.035495 6 H -0.038447 0.005350 -0.004591 0.367802 -0.035495 0.597702 7 C 0.388361 -0.037947 -0.032391 -0.041030 0.000502 -0.002065 8 H -0.056899 0.005400 -0.001951 -0.002107 -0.000168 0.004042 9 C -0.041030 -0.002065 0.000502 0.388361 -0.032391 -0.037947 10 H -0.002107 0.004042 -0.000168 -0.056899 -0.001951 0.005400 11 C -0.032343 -0.006775 0.000816 -0.001595 0.001651 0.000082 12 H -0.012413 0.007093 0.000154 0.000191 0.000066 0.000020 13 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 14 C -0.001595 0.000082 0.001651 -0.032343 0.000816 -0.006775 15 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 16 H 0.000191 0.000020 0.000066 -0.012412 0.000154 0.007093 7 8 9 10 11 12 1 C 0.388361 -0.056899 -0.041030 -0.002107 -0.032343 -0.012413 2 H -0.037947 0.005400 -0.002065 0.004042 -0.006775 0.007093 3 H -0.032391 -0.001951 0.000502 -0.000168 0.000816 0.000154 4 C -0.041030 -0.002107 0.388361 -0.056899 -0.001595 0.000191 5 H 0.000502 -0.000168 -0.032391 -0.001951 0.001651 0.000066 6 H -0.002065 0.004042 -0.037947 0.005400 0.000082 0.000020 7 C 4.770391 0.367101 0.003959 0.000030 0.684987 -0.035268 8 H 0.367101 0.610143 0.000030 0.000006 -0.047489 0.006120 9 C 0.003959 0.000030 4.770391 0.367101 -0.000045 -0.000008 10 H 0.000030 0.000006 0.367101 0.610143 0.000000 0.000000 11 C 0.684987 -0.047489 -0.000045 0.000000 5.007051 0.368717 12 H -0.035268 0.006120 -0.000008 0.000000 0.368717 0.574892 13 H -0.024702 -0.008201 0.000002 0.000000 0.365379 -0.043773 14 C -0.000045 0.000000 0.684987 -0.047489 -0.000001 0.000000 15 H 0.000002 0.000000 -0.024702 -0.008201 0.000000 0.000000 16 H -0.000008 0.000000 -0.035268 0.006120 0.000000 0.000000 13 14 15 16 1 C 0.004904 -0.001595 -0.000103 0.000191 2 H 0.000054 0.000082 0.000005 0.000020 3 H -0.000207 0.001651 -0.000051 0.000066 4 C -0.000103 -0.032343 0.004904 -0.012412 5 H -0.000051 0.000816 -0.000207 0.000154 6 H 0.000005 -0.006775 0.000054 0.007093 7 C -0.024702 -0.000045 0.000002 -0.000008 8 H -0.008201 0.000000 0.000000 0.000000 9 C 0.000002 0.684987 -0.024702 -0.035268 10 H 0.000000 -0.047489 -0.008201 0.006120 11 C 0.365379 -0.000001 0.000000 0.000000 12 H -0.043773 0.000000 0.000000 0.000000 13 H 0.568439 0.000000 0.000000 0.000000 14 C 0.000000 5.007051 0.365379 0.368717 15 H 0.000000 0.365379 0.568439 -0.043773 16 H 0.000000 0.368717 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 H 0.137768 3 H 0.149994 4 C -0.301883 5 H 0.149994 6 H 0.137768 7 C -0.041879 8 H 0.123972 9 C -0.041879 10 H 0.123972 11 C -0.340435 12 H 0.134209 13 H 0.138254 14 C -0.340435 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 4 C -0.014121 7 C 0.082093 9 C 0.082093 11 C -0.067972 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= 1.1433 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= 1.1433 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5351 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= 8.2917 XXXZ= 27.3129 YYYX= -1.1987 YYYZ= -0.9522 ZZZX= -0.3391 ZZZY= -0.9001 XXYY= -187.1082 XXZZ= -215.9069 YYZZ= -33.4083 XXYZ= -0.2014 YYXZ= 0.4446 ZZXY= 0.0973 N-N= 2.114858736390D+02 E-N=-9.649383245313D+02 KE= 2.322230900771D+02 1|1|UNPC-CHWS-271|FOpt|RB3LYP|6-31G(d)|C6H10|KM1710|28-Nov-2012|0||# o pt b3lyp/6-31g(d) geom=connectivity||anti 2 repotimization||0,1|C,-0.5 595357117,0.178458208,-0.504234953|H,-0.6684283163,1.2694320044,-0.562 9632699|H,-0.2440338844,-0.1609619614,-1.5015372265|C,0.5595205252,-0. 1784770627,0.5041665858|H,0.2440195268,0.16094296,1.5014691534|H,0.668 413914,-1.2694507122,0.5628946323|C,-1.88122182,-0.4454918983,-0.14859 19294|H,-1.8964119147,-1.5367306772,-0.1147852284|C,1.8812054916,0.445 4741964,0.1485209025|H,1.8963934559,1.5367131323,0.1147168935|C,-2.998 3354833,0.2253281473,0.1348355606|H,-3.0317270999,1.3131601188,0.11598 86614|H,-3.9236101331,-0.2835065095,0.3921077547|C,2.998319893,-0.2253 435602,-0.1349088585|H,3.9235937244,0.2834930682,-0.392180106|H,3.0317 138323,-1.313175454,-0.1160615724||Version=EM64W-G09RevC.01|State=1-A| HF=-234.6117104|RMSD=4.416e-009|RMSF=1.337e-005|Dipole=0.0000004,-0.00 00001,0.0000015|Quadrupole=-0.1053075,1.8403955,-1.735088,0.0626207,-0 .8556737,0.0727281|PG=C01 [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 16:58:19 2012.