Entering Link 1 = C:\G09W\l1.exe PID= 7412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 24-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\anti26-31G.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; ---------------- anti2 6-31G* opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87019 -0.4541 0.16911 C 2.9563 0.21893 -0.14654 H 2.97508 1.2934 -0.15388 H 3.87288 -0.2747 -0.40798 C -1.87019 0.4541 -0.16909 C -2.9563 -0.21893 0.14651 H -2.97511 -1.29339 0.15379 H -3.87289 0.2747 0.40793 H 1.89027 -1.53085 0.16546 H -1.89025 1.53085 -0.1654 C 0.54392 0.16971 0.52753 H 0.64932 1.24671 0.60282 H 0.21 -0.19782 1.49285 C -0.54392 -0.16971 -0.52751 H -0.20999 0.19782 -1.49283 H -0.64932 -1.24671 -0.60281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,9) 1.0769 estimate D2E/DX2 ! ! R3 R(1,11) 1.5088 estimate D2E/DX2 ! ! R4 R(2,3) 1.0747 estimate D2E/DX2 ! ! R5 R(2,4) 1.0734 estimate D2E/DX2 ! ! R6 R(5,6) 1.3161 estimate D2E/DX2 ! ! R7 R(5,10) 1.0769 estimate D2E/DX2 ! ! R8 R(5,14) 1.5088 estimate D2E/DX2 ! ! R9 R(6,7) 1.0747 estimate D2E/DX2 ! ! R10 R(6,8) 1.0734 estimate D2E/DX2 ! ! R11 R(11,12) 1.0848 estimate D2E/DX2 ! ! R12 R(11,13) 1.0856 estimate D2E/DX2 ! ! R13 R(11,14) 1.553 estimate D2E/DX2 ! ! R14 R(14,15) 1.0856 estimate D2E/DX2 ! ! R15 R(14,16) 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,9) 119.6748 estimate D2E/DX2 ! ! A2 A(2,1,11) 124.8141 estimate D2E/DX2 ! ! A3 A(9,1,11) 115.5031 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.8261 estimate D2E/DX2 ! ! A5 A(1,2,4) 121.8648 estimate D2E/DX2 ! ! A6 A(3,2,4) 116.3089 estimate D2E/DX2 ! ! A7 A(6,5,10) 119.6747 estimate D2E/DX2 ! ! A8 A(6,5,14) 124.8142 estimate D2E/DX2 ! ! A9 A(10,5,14) 115.5032 estimate D2E/DX2 ! ! A10 A(5,6,7) 121.8261 estimate D2E/DX2 ! ! A11 A(5,6,8) 121.8648 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3089 estimate D2E/DX2 ! ! A13 A(1,11,12) 109.9721 estimate D2E/DX2 ! ! A14 A(1,11,13) 109.9771 estimate D2E/DX2 ! ! A15 A(1,11,14) 111.3452 estimate D2E/DX2 ! ! A16 A(12,11,13) 107.7167 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4036 estimate D2E/DX2 ! ! A18 A(13,11,14) 108.3397 estimate D2E/DX2 ! ! A19 A(5,14,11) 111.3452 estimate D2E/DX2 ! ! A20 A(5,14,15) 109.977 estimate D2E/DX2 ! ! A21 A(5,14,16) 109.9722 estimate D2E/DX2 ! ! A22 A(11,14,15) 108.3396 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.4036 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.7166 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -179.9849 estimate D2E/DX2 ! ! D2 D(9,1,2,4) -0.17 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 1.0872 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -179.0979 estimate D2E/DX2 ! ! D5 D(2,1,11,12) -6.7725 estimate D2E/DX2 ! ! D6 D(2,1,11,13) -125.2374 estimate D2E/DX2 ! ! D7 D(2,1,11,14) 114.6626 estimate D2E/DX2 ! ! D8 D(9,1,11,12) 174.2596 estimate D2E/DX2 ! ! D9 D(9,1,11,13) 55.7946 estimate D2E/DX2 ! ! D10 D(9,1,11,14) -64.3054 estimate D2E/DX2 ! ! D11 D(10,5,6,7) 179.9836 estimate D2E/DX2 ! ! D12 D(10,5,6,8) 0.1711 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -1.0886 estimate D2E/DX2 ! ! D14 D(14,5,6,8) 179.099 estimate D2E/DX2 ! ! D15 D(6,5,14,11) -114.665 estimate D2E/DX2 ! ! D16 D(6,5,14,15) 125.2351 estimate D2E/DX2 ! ! D17 D(6,5,14,16) 6.7702 estimate D2E/DX2 ! ! D18 D(10,5,14,11) 64.3029 estimate D2E/DX2 ! ! D19 D(10,5,14,15) -55.797 estimate D2E/DX2 ! ! D20 D(10,5,14,16) -174.2619 estimate D2E/DX2 ! ! D21 D(1,11,14,5) -179.9998 estimate D2E/DX2 ! ! D22 D(1,11,14,15) -58.9372 estimate D2E/DX2 ! ! D23 D(1,11,14,16) 58.2343 estimate D2E/DX2 ! ! D24 D(12,11,14,5) -58.2341 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 62.8285 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 180.0 estimate D2E/DX2 ! ! D27 D(13,11,14,5) 58.9375 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,11,14,16) -62.8284 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870191 -0.454104 0.169110 2 6 0 2.956297 0.218932 -0.146540 3 1 0 2.975083 1.293396 -0.153881 4 1 0 3.872879 -0.274695 -0.407976 5 6 0 -1.870185 0.454104 -0.169094 6 6 0 -2.956305 -0.218929 0.146512 7 1 0 -2.975110 -1.293393 0.153795 8 1 0 -3.872890 0.274700 0.407933 9 1 0 1.890272 -1.530853 0.165459 10 1 0 -1.890254 1.530853 -0.165405 11 6 0 0.543920 0.169710 0.527529 12 1 0 0.649320 1.246707 0.602824 13 1 0 0.209996 -0.197824 1.492847 14 6 0 -0.543916 -0.169713 -0.527510 15 1 0 -0.209991 0.197820 -1.492828 16 1 0 -0.649316 -1.246710 -0.602807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316145 0.000000 3 H 2.092574 1.074653 0.000000 4 H 2.091883 1.073377 1.824695 0.000000 5 C 3.863889 4.832260 4.917444 5.794048 0.000000 6 C 4.832275 5.936031 6.128517 6.851884 1.316145 7 H 4.917477 6.128533 6.495455 6.946098 2.092574 8 H 5.794063 6.851886 6.946085 7.807975 2.091882 9 H 1.076942 2.072559 3.042231 2.416090 4.265327 10 H 4.265314 5.021011 4.871142 6.044216 1.076942 11 C 1.508841 2.505265 2.763610 3.486349 2.528649 12 H 2.138081 2.634390 2.446212 3.705093 2.751724 13 H 2.138739 3.225437 3.546992 4.127438 2.741207 14 C 2.528650 3.542269 3.829313 4.419659 1.508840 15 H 2.741204 3.440685 3.624604 4.250882 2.138737 16 H 2.751725 3.918766 4.448588 4.629580 2.138082 6 7 8 9 10 6 C 0.000000 7 H 1.074653 0.000000 8 H 1.073377 1.824695 0.000000 9 H 5.021036 4.871187 6.044241 0.000000 10 H 2.072558 3.042231 2.416088 4.876053 0.000000 11 C 3.542286 3.829350 4.419676 2.199016 2.873686 12 H 3.918781 4.448621 4.629596 3.073449 2.668399 13 H 3.440716 3.624671 4.250915 2.522351 3.185777 14 C 2.505264 2.763610 3.486348 2.873704 2.199016 15 H 3.225424 3.546966 4.127424 3.185801 2.522363 16 H 2.634390 2.446210 3.705092 2.668422 3.073451 11 12 13 14 15 11 C 0.000000 12 H 1.084758 0.000000 13 H 1.085553 1.752660 0.000000 14 C 1.552966 2.169726 2.156622 0.000000 15 H 2.156621 2.496065 3.040918 1.085553 0.000000 16 H 2.169727 3.058942 2.496066 1.084759 1.752659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870191 -0.454104 0.169110 2 6 0 2.956297 0.218932 -0.146540 3 1 0 2.975082 1.293396 -0.153881 4 1 0 3.872879 -0.274695 -0.407976 5 6 0 -1.870185 0.454104 -0.169094 6 6 0 -2.956305 -0.218929 0.146512 7 1 0 -2.975110 -1.293393 0.153795 8 1 0 -3.872890 0.274700 0.407933 9 1 0 1.890272 -1.530853 0.165459 10 1 0 -1.890254 1.530853 -0.165405 11 6 0 0.543920 0.169710 0.527529 12 1 0 0.649320 1.246707 0.602824 13 1 0 0.209996 -0.197824 1.492847 14 6 0 -0.543916 -0.169713 -0.527510 15 1 0 -0.209991 0.197820 -1.492828 16 1 0 -0.649316 -1.246710 -0.602807 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9043523 1.3638676 1.3466596 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0948685017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548154 A.U. after 13 cycles Convg = 0.2464D-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 -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77126 -0.71178 -0.63160 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47882 -0.46003 -0.44104 Alpha occ. eigenvalues -- -0.40210 -0.40158 -0.38036 -0.35148 -0.34131 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19234 Alpha virt. eigenvalues -- 0.19682 0.20900 0.24094 0.29673 0.31580 Alpha virt. eigenvalues -- 0.37758 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54911 0.58116 0.60414 0.60611 Alpha virt. eigenvalues -- 0.65290 0.67156 0.68470 0.69642 0.70102 Alpha virt. eigenvalues -- 0.75215 0.76897 0.79559 0.84319 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97901 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18442 1.19742 1.31244 1.32493 1.34809 Alpha virt. eigenvalues -- 1.37440 1.47139 1.49153 1.60029 1.61917 Alpha virt. eigenvalues -- 1.68265 1.71871 1.75972 1.84556 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95278 2.00601 2.00713 2.02948 Alpha virt. eigenvalues -- 2.10828 2.14552 2.21391 2.25220 2.26403 Alpha virt. eigenvalues -- 2.37028 2.38053 2.43406 2.47892 2.51592 Alpha virt. eigenvalues -- 2.61157 2.64064 2.79177 2.80636 2.87309 Alpha virt. eigenvalues -- 2.94874 4.11923 4.14381 4.19007 4.33369 Alpha virt. eigenvalues -- 4.40025 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758279 0.696104 -0.035490 -0.024936 0.004244 -0.000024 2 C 0.696104 4.993762 0.370518 0.366698 -0.000024 -0.000002 3 H -0.035490 0.370518 0.575950 -0.045749 -0.000013 0.000000 4 H -0.024936 0.366698 -0.045749 0.570551 0.000002 0.000000 5 C 0.004244 -0.000024 -0.000013 0.000002 4.758278 0.696104 6 C -0.000024 -0.000002 0.000000 0.000000 0.696104 4.993763 7 H -0.000013 0.000000 0.000000 0.000000 -0.035490 0.370518 8 H 0.000002 0.000000 0.000000 0.000000 -0.024936 0.366698 9 H 0.368939 -0.049094 0.006652 -0.008988 0.000007 0.000001 10 H 0.000007 0.000001 0.000000 0.000000 0.368939 -0.049094 11 C 0.389232 -0.032584 -0.013608 0.005339 -0.043177 -0.002433 12 H -0.037334 -0.007220 0.007238 0.000047 -0.002159 0.000078 13 H -0.031319 0.001490 0.000174 -0.000224 0.000366 0.002030 14 C -0.043177 -0.002433 0.000233 -0.000113 0.389232 -0.032583 15 H 0.000365 0.002030 0.000100 -0.000066 -0.031319 0.001489 16 H -0.002159 0.000078 0.000025 0.000005 -0.037333 -0.007220 7 8 9 10 11 12 1 C -0.000013 0.000002 0.368939 0.000007 0.389232 -0.037334 2 C 0.000000 0.000000 -0.049094 0.000001 -0.032584 -0.007220 3 H 0.000000 0.000000 0.006652 0.000000 -0.013608 0.007238 4 H 0.000000 0.000000 -0.008988 0.000000 0.005339 0.000047 5 C -0.035490 -0.024936 0.000007 0.368939 -0.043177 -0.002159 6 C 0.370518 0.366698 0.000001 -0.049094 -0.002433 0.000078 7 H 0.575949 -0.045749 0.000000 0.006652 0.000233 0.000025 8 H -0.045749 0.570551 0.000000 -0.008988 -0.000113 0.000005 9 H 0.000000 0.000000 0.610598 0.000006 -0.057389 0.005550 10 H 0.006652 -0.008988 0.000006 0.610598 -0.001890 0.003953 11 C 0.000233 -0.000113 -0.057389 -0.001890 5.051665 0.369318 12 H 0.000025 0.000005 0.005550 0.003953 0.369318 0.594854 13 H 0.000100 -0.000066 -0.002381 -0.000183 0.364674 -0.035779 14 C -0.013608 0.005339 -0.001890 -0.057389 0.355098 -0.038299 15 H 0.000174 -0.000224 -0.000183 -0.002381 -0.043128 -0.004712 16 H 0.007238 0.000047 0.003953 0.005550 -0.038299 0.005536 13 14 15 16 1 C -0.031319 -0.043177 0.000365 -0.002159 2 C 0.001490 -0.002433 0.002030 0.000078 3 H 0.000174 0.000233 0.000100 0.000025 4 H -0.000224 -0.000113 -0.000066 0.000005 5 C 0.000366 0.389232 -0.031319 -0.037333 6 C 0.002030 -0.032583 0.001489 -0.007220 7 H 0.000100 -0.013608 0.000174 0.007238 8 H -0.000066 0.005339 -0.000224 0.000047 9 H -0.002381 -0.001890 -0.000183 0.003953 10 H -0.000183 -0.057389 -0.002381 0.005550 11 C 0.364674 0.355098 -0.043128 -0.038299 12 H -0.035779 -0.038299 -0.004712 0.005536 13 H 0.592116 -0.043128 0.006382 -0.004712 14 C -0.043128 5.051665 0.364674 0.369317 15 H 0.006382 0.364674 0.592116 -0.035779 16 H -0.004712 0.369317 -0.035779 0.594854 Mulliken atomic charges: 1 1 C -0.042720 2 C -0.339325 3 H 0.133970 4 H 0.137433 5 C -0.042720 6 C -0.339325 7 H 0.133970 8 H 0.137433 9 H 0.124220 10 H 0.124220 11 C -0.302939 12 H 0.138900 13 H 0.150461 14 C -0.302938 15 H 0.150462 16 H 0.138899 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081500 2 C -0.067922 5 C 0.081500 6 C -0.067923 11 C -0.013578 14 C -0.013577 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1837 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= -38.4341 YY= -35.6269 ZZ= -40.3327 XY= -0.1194 XZ= -1.2071 YZ= -0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3029 YY= 2.5043 ZZ= -2.2014 XY= -0.1194 XZ= -1.2071 YZ= -0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0005 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9542 YYYY= -98.7733 ZZZZ= -86.3446 XXXY= -6.2947 XXXZ= -27.8242 YYYX= 0.9417 YYYZ= -0.2303 ZZZX= 0.0993 ZZZY= -1.1447 XXYY= -182.6314 XXZZ= -209.6594 YYZZ= -33.1648 XXYZ= 1.1666 YYXZ= -0.2586 ZZXY= -0.1621 N-N= 2.130948685017D+02 E-N=-9.683902163782D+02 KE= 2.325012112031D+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 -0.018994009 0.001553742 0.007188830 2 6 0.010356546 0.004744902 -0.002949099 3 1 0.000125450 0.010012122 0.000023798 4 1 0.008666996 -0.004421412 -0.002535039 5 6 0.018993804 -0.001553852 -0.007187676 6 6 -0.010357334 -0.004745093 0.002946558 7 1 -0.000125326 -0.010012040 -0.000023184 8 1 -0.008666913 0.004421436 0.002535661 9 1 0.000417248 -0.010236993 -0.000321819 10 1 -0.000416883 0.010236969 0.000322200 11 6 0.003552065 -0.008502934 -0.012547574 12 1 0.000989041 0.008113044 0.001380016 13 1 -0.002841725 -0.002116272 0.007755880 14 6 -0.003551656 0.008502840 0.012547613 15 1 0.002841955 0.002116447 -0.007756129 16 1 -0.000989259 -0.008112906 -0.001380038 ------------------------------------------------------------------- Cartesian Forces: Max 0.018994009 RMS 0.007198148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022398623 RMS 0.005333370 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27401 0.31467 0.31467 Eigenvalues --- 0.35332 0.35332 0.35425 0.35425 0.36366 Eigenvalues --- 0.36366 0.36648 0.36648 0.36806 0.36807 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-4.26663274D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353924 RMS(Int)= 0.00008684 Iteration 2 RMS(Cart)= 0.00008924 RMS(Int)= 0.00001715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R2 2.03513 0.01024 0.00000 0.02784 0.02784 2.06297 R3 2.85130 -0.00051 0.00000 -0.00160 -0.00160 2.84970 R4 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R5 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R6 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R7 2.03513 0.01024 0.00000 0.02784 0.02784 2.06297 R8 2.85130 -0.00051 0.00000 -0.00159 -0.00159 2.84970 R9 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R10 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R11 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R12 2.05140 0.00849 0.00000 0.02374 0.02374 2.07513 R13 2.93468 0.00003 0.00000 0.00011 0.00011 2.93479 R14 2.05140 0.00849 0.00000 0.02374 0.02374 2.07513 R15 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 A1 2.08872 -0.00108 0.00000 -0.00532 -0.00532 2.08340 A2 2.17842 0.00156 0.00000 0.00693 0.00693 2.18535 A3 2.01591 -0.00048 0.00000 -0.00166 -0.00167 2.01424 A4 2.12627 -0.00025 0.00000 -0.00153 -0.00153 2.12473 A5 2.12694 0.00036 0.00000 0.00217 0.00217 2.12911 A6 2.02997 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A7 2.08872 -0.00108 0.00000 -0.00532 -0.00532 2.08340 A8 2.17842 0.00156 0.00000 0.00693 0.00693 2.18535 A9 2.01591 -0.00048 0.00000 -0.00167 -0.00167 2.01424 A10 2.12627 -0.00025 0.00000 -0.00153 -0.00153 2.12473 A11 2.12694 0.00036 0.00000 0.00217 0.00217 2.12911 A12 2.02997 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A13 1.91937 -0.00120 0.00000 -0.00432 -0.00439 1.91499 A14 1.91946 -0.00056 0.00000 -0.00061 -0.00061 1.91885 A15 1.94334 0.00305 0.00000 0.01635 0.01631 1.95965 A16 1.88001 -0.00007 0.00000 -0.00960 -0.00962 1.87039 A17 1.90945 -0.00025 0.00000 0.00229 0.00227 1.91172 A18 1.89088 -0.00107 0.00000 -0.00495 -0.00497 1.88592 A19 1.94334 0.00305 0.00000 0.01635 0.01631 1.95965 A20 1.91946 -0.00056 0.00000 -0.00060 -0.00061 1.91885 A21 1.91938 -0.00120 0.00000 -0.00432 -0.00439 1.91499 A22 1.89088 -0.00107 0.00000 -0.00495 -0.00497 1.88592 A23 1.90945 -0.00025 0.00000 0.00229 0.00227 1.91172 A24 1.88001 -0.00007 0.00000 -0.00960 -0.00962 1.87039 D1 -3.14133 0.00003 0.00000 0.00009 0.00009 -3.14124 D2 -0.00297 0.00002 0.00000 -0.00010 -0.00009 -0.00306 D3 0.01897 0.00010 0.00000 0.00339 0.00339 0.02236 D4 -3.12585 0.00009 0.00000 0.00320 0.00320 -3.12265 D5 -0.11820 -0.00060 0.00000 0.00054 0.00055 -0.11765 D6 -2.18581 0.00055 0.00000 0.01533 0.01533 -2.17048 D7 2.00124 0.00029 0.00000 0.01136 0.01134 2.01258 D8 3.04140 -0.00053 0.00000 0.00375 0.00377 3.04517 D9 0.97380 0.00062 0.00000 0.01854 0.01854 0.99234 D10 -1.12234 0.00036 0.00000 0.01457 0.01456 -1.10778 D11 3.14131 -0.00003 0.00000 -0.00006 -0.00006 3.14124 D12 0.00299 -0.00002 0.00000 0.00008 0.00008 0.00306 D13 -0.01900 -0.00009 0.00000 -0.00336 -0.00336 -0.02236 D14 3.12587 -0.00009 0.00000 -0.00322 -0.00322 3.12265 D15 -2.00128 -0.00029 0.00000 -0.01135 -0.01133 -2.01261 D16 2.18577 -0.00055 0.00000 -0.01532 -0.01532 2.17045 D17 0.11816 0.00060 0.00000 -0.00053 -0.00054 0.11762 D18 1.12230 -0.00036 0.00000 -0.01456 -0.01455 1.10775 D19 -0.97384 -0.00062 0.00000 -0.01853 -0.01854 -0.99238 D20 -3.04144 0.00053 0.00000 -0.00375 -0.00376 -3.04520 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.02865 0.00050 0.00000 0.00617 0.00615 -1.02250 D23 1.01638 -0.00032 0.00000 -0.00684 -0.00688 1.00950 D24 -1.01638 0.00032 0.00000 0.00684 0.00688 -1.00950 D25 1.09656 0.00082 0.00000 0.01302 0.01303 1.10959 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.02865 -0.00050 0.00000 -0.00618 -0.00615 1.02250 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.09656 -0.00082 0.00000 -0.01302 -0.01303 -1.10959 Item Value Threshold Converged? Maximum Force 0.022399 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078268 0.001800 NO RMS Displacement 0.023504 0.001200 NO Predicted change in Energy=-2.160249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879369 -0.452449 0.167900 2 6 0 2.986647 0.223986 -0.145510 3 1 0 3.011233 1.312647 -0.148740 4 1 0 3.914296 -0.279314 -0.408515 5 6 0 -1.879367 0.452449 -0.167893 6 6 0 -2.986654 -0.223986 0.145485 7 1 0 -3.011248 -1.312647 0.148689 8 1 0 -3.914303 0.279313 0.408492 9 1 0 1.898202 -1.543928 0.159092 10 1 0 -1.898192 1.543928 -0.159054 11 6 0 0.551260 0.168925 0.520145 12 1 0 0.660944 1.257585 0.597876 13 1 0 0.216379 -0.193921 1.500987 14 6 0 -0.551258 -0.168924 -0.520138 15 1 0 -0.216377 0.193922 -1.500980 16 1 0 -0.660942 -1.257584 -0.597870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334861 0.000000 3 H 2.120599 1.088943 0.000000 4 H 2.122065 1.087665 1.848606 0.000000 5 C 3.880682 4.871426 4.965710 5.844648 0.000000 6 C 4.871435 5.997140 6.198586 6.923373 1.334862 7 H 4.965726 6.198592 6.576542 7.024345 2.120599 8 H 5.844655 6.923373 7.024339 7.890915 2.122065 9 H 1.091677 2.098336 3.081172 2.446644 4.285144 10 H 4.285135 5.060048 4.914880 6.096840 1.091677 11 C 1.507997 2.525319 2.794096 3.517576 2.541993 12 H 2.143281 2.651386 2.466643 3.736199 2.772693 13 H 2.146973 3.249613 3.578066 4.162701 2.755922 14 C 2.541993 3.579315 3.876123 4.468313 1.507996 15 H 2.755921 3.478155 3.673903 4.298824 2.146973 16 H 2.772692 3.962901 4.504739 4.682486 2.143281 6 7 8 9 10 6 C 0.000000 7 H 1.088943 0.000000 8 H 1.087665 1.848606 0.000000 9 H 5.060064 4.914905 6.096853 0.000000 10 H 2.098336 3.081172 2.446643 4.903944 0.000000 11 C 3.579328 3.876145 4.468323 2.208727 2.889941 12 H 3.962913 4.504759 4.682496 3.093835 2.684047 13 H 3.478177 3.673940 4.298841 2.540025 3.201135 14 C 2.525320 2.794097 3.517576 2.889955 2.208726 15 H 3.249605 3.578052 4.162695 3.201156 2.540036 16 H 2.651385 2.466642 3.736198 2.684064 3.093835 11 12 13 14 15 11 C 0.000000 12 H 1.096929 0.000000 13 H 1.098114 1.766385 0.000000 14 C 1.553022 2.180440 2.162137 0.000000 15 H 2.162137 2.511228 3.057696 1.098114 0.000000 16 H 2.180440 3.082737 2.511229 1.096929 1.766385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878460 0.455470 0.169901 2 6 0 -2.987102 -0.217683 -0.145744 3 1 0 -3.013794 -1.306276 -0.152912 4 1 0 -3.913825 0.288357 -0.406746 5 6 0 1.878457 -0.455470 -0.169890 6 6 0 2.987108 0.217684 0.145723 7 1 0 3.013807 1.306276 0.152865 8 1 0 3.913831 -0.288357 0.406727 9 1 0 -1.895184 1.547008 0.165049 10 1 0 1.895173 -1.547008 -0.165008 11 6 0 -0.551490 -0.169742 0.519638 12 1 0 -0.663264 -1.258462 0.593447 13 1 0 -0.215726 0.188901 1.501723 14 6 0 0.551487 0.169741 -0.519627 15 1 0 0.215723 -0.188902 -1.501712 16 1 0 0.663261 1.258462 -0.593436 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8626632 1.3408665 1.3227639 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4196518318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612403 A.U. after 14 cycles Convg = 0.2239D-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 -0.000940970 0.001777010 0.000352167 2 6 -0.000549451 -0.000957290 0.000244221 3 1 -0.000348746 -0.000287467 0.000045122 4 1 -0.000530175 -0.000031646 0.000320305 5 6 0.000940837 -0.001776950 -0.000351815 6 6 0.000549653 0.000957322 -0.000243973 7 1 0.000348716 0.000287454 -0.000045225 8 1 0.000530163 0.000031646 -0.000320374 9 1 0.000666752 0.000005109 -0.000373684 10 1 -0.000666821 -0.000005096 0.000373399 11 6 0.001017990 -0.001717649 -0.002976515 12 1 -0.000182870 0.000442576 0.000376525 13 1 0.000045576 0.000278529 0.000768329 14 6 -0.001017974 0.001717510 0.002976379 15 1 -0.000045552 -0.000278479 -0.000768255 16 1 0.000182873 -0.000442581 -0.000376606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976515 RMS 0.000924362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001973327 RMS 0.000581073 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 3.3632D-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 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09241 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22007 0.27302 0.30872 0.31467 Eigenvalues --- 0.34861 0.35332 0.35393 0.35425 0.36366 Eigenvalues --- 0.36371 0.36648 0.36699 0.36807 0.37729 Eigenvalues --- 0.62902 0.67103 RFO step: Lambda=-9.81607808D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01826. Iteration 1 RMS(Cart)= 0.00876994 RMS(Int)= 0.00003358 Iteration 2 RMS(Cart)= 0.00004579 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 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R2 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R3 2.84970 -0.00184 0.00003 -0.00580 -0.00577 2.84393 R4 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R5 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R6 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R7 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R8 2.84970 -0.00184 0.00003 -0.00580 -0.00577 2.84393 R9 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R10 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R11 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07459 R12 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R13 2.93479 -0.00154 0.00000 -0.00550 -0.00550 2.92929 R14 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R15 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07459 A1 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A2 2.18535 -0.00001 -0.00013 0.00022 0.00009 2.18544 A3 2.01424 0.00077 0.00003 0.00468 0.00471 2.01895 A4 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A5 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A6 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A7 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A8 2.18535 -0.00001 -0.00013 0.00022 0.00009 2.18545 A9 2.01424 0.00077 0.00003 0.00468 0.00471 2.01895 A10 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A11 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A12 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A13 1.91499 0.00002 0.00008 0.00116 0.00123 1.91622 A14 1.91885 -0.00021 0.00001 -0.00113 -0.00112 1.91773 A15 1.95965 0.00036 -0.00030 0.00339 0.00309 1.96274 A16 1.87039 -0.00024 0.00018 -0.00542 -0.00524 1.86515 A17 1.91172 -0.00009 -0.00004 0.00037 0.00033 1.91205 A18 1.88592 0.00013 0.00009 0.00120 0.00129 1.88721 A19 1.95965 0.00036 -0.00030 0.00339 0.00309 1.96274 A20 1.91885 -0.00021 0.00001 -0.00113 -0.00112 1.91773 A21 1.91499 0.00002 0.00008 0.00116 0.00123 1.91622 A22 1.88592 0.00013 0.00009 0.00120 0.00129 1.88721 A23 1.91172 -0.00009 -0.00004 0.00037 0.00033 1.91205 A24 1.87039 -0.00024 0.00018 -0.00542 -0.00524 1.86515 D1 -3.14124 -0.00001 0.00000 0.00034 0.00034 -3.14090 D2 -0.00306 -0.00010 0.00000 -0.00250 -0.00250 -0.00556 D3 0.02236 -0.00008 -0.00006 -0.00300 -0.00306 0.01930 D4 -3.12265 -0.00017 -0.00006 -0.00585 -0.00590 -3.12855 D5 -0.11765 -0.00006 -0.00001 0.01382 0.01381 -0.10384 D6 -2.17048 0.00035 -0.00028 0.02040 0.02013 -2.15035 D7 2.01258 0.00010 -0.00021 0.01742 0.01722 2.02980 D8 3.04517 -0.00011 -0.00007 0.01070 0.01062 3.05579 D9 0.99234 0.00030 -0.00034 0.01728 0.01694 1.00928 D10 -1.10778 0.00005 -0.00027 0.01430 0.01403 -1.09375 D11 3.14124 0.00001 0.00000 -0.00035 -0.00034 3.14090 D12 0.00306 0.00010 0.00000 0.00250 0.00250 0.00556 D13 -0.02236 0.00008 0.00006 0.00300 0.00306 -0.01930 D14 3.12265 0.00017 0.00006 0.00585 0.00590 3.12855 D15 -2.01261 -0.00010 0.00021 -0.01741 -0.01721 -2.02983 D16 2.17045 -0.00035 0.00028 -0.02040 -0.02012 2.15033 D17 0.11762 0.00006 0.00001 -0.01381 -0.01381 0.10382 D18 1.10775 -0.00005 0.00027 -0.01428 -0.01402 1.09373 D19 -0.99238 -0.00030 0.00034 -0.01727 -0.01692 -1.00930 D20 -3.04520 0.00011 0.00007 -0.01068 -0.01061 -3.05581 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.02250 0.00005 -0.00011 0.00155 0.00144 -1.02106 D23 1.00950 -0.00022 0.00013 -0.00403 -0.00391 1.00559 D24 -1.00950 0.00022 -0.00013 0.00403 0.00391 -1.00559 D25 1.10959 0.00027 -0.00024 0.00558 0.00534 1.11494 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.02250 -0.00005 0.00011 -0.00155 -0.00144 1.02106 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.10959 -0.00027 0.00024 -0.00558 -0.00535 -1.11494 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025221 0.001800 NO RMS Displacement 0.008771 0.001200 NO Predicted change in Energy=-5.065264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878186 -0.450516 0.161617 2 6 0 2.987699 0.223873 -0.142855 3 1 0 3.013652 1.312370 -0.139460 4 1 0 3.914888 -0.281441 -0.401777 5 6 0 -1.878185 0.450516 -0.161612 6 6 0 -2.987704 -0.223874 0.142837 7 1 0 -3.013661 -1.312371 0.139423 8 1 0 -3.914894 0.281440 0.401757 9 1 0 1.899079 -1.542189 0.145745 10 1 0 -1.899075 1.542189 -0.145721 11 6 0 0.553888 0.171297 0.514374 12 1 0 0.662783 1.261244 0.587746 13 1 0 0.225488 -0.183560 1.501548 14 6 0 -0.553887 -0.171295 -0.514369 15 1 0 -0.225487 0.183562 -1.501543 16 1 0 -0.662781 -1.261243 -0.587743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333613 0.000000 3 H 2.118419 1.088812 0.000000 4 H 2.119942 1.087227 1.849668 0.000000 5 C 3.876424 4.871196 4.967228 5.844069 0.000000 6 C 4.871202 5.998962 6.201291 6.924284 1.333613 7 H 4.967238 6.201294 6.579935 7.025704 2.118419 8 H 5.844075 6.924284 7.025702 7.891008 2.119942 9 H 1.091988 2.094602 3.077681 2.439826 4.281714 10 H 4.281709 5.061474 4.918103 6.098636 1.091988 11 C 1.504943 2.521537 2.789262 3.512923 2.539666 12 H 2.142176 2.648614 2.461306 3.732992 2.770440 13 H 2.144316 3.240350 3.564347 4.152577 2.755648 14 C 2.539666 3.582878 3.881900 4.471550 1.504943 15 H 2.755649 3.488871 3.690731 4.309109 2.144316 16 H 2.770439 3.966043 4.510055 4.685045 2.142175 6 7 8 9 10 6 C 0.000000 7 H 1.088812 0.000000 8 H 1.087227 1.849668 0.000000 9 H 5.061484 4.918117 6.098644 0.000000 10 H 2.094602 3.077681 2.439826 4.901461 0.000000 11 C 3.582887 3.881915 4.471558 2.209403 2.886537 12 H 3.966053 4.510069 4.685055 3.095648 2.679555 13 H 3.488886 3.690757 4.309122 2.546563 3.194601 14 C 2.521538 2.789263 3.512923 2.886545 2.209403 15 H 3.240345 3.564337 4.152572 3.194614 2.546569 16 H 2.648613 2.461305 3.732991 2.679564 3.095648 11 12 13 14 15 11 C 0.000000 12 H 1.097828 0.000000 13 H 1.099219 1.764573 0.000000 14 C 1.550111 2.178787 2.161364 0.000000 15 H 2.161364 2.513076 3.058874 1.099219 0.000000 16 H 2.178787 3.082505 2.513077 1.097828 1.764573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877116 0.450638 0.173301 2 6 0 -2.988233 -0.213362 -0.147707 3 1 0 -3.016690 -1.301541 -0.171576 4 1 0 -3.914303 0.300407 -0.393669 5 6 0 1.877114 -0.450638 -0.173292 6 6 0 2.988237 0.213364 0.147692 7 1 0 3.016698 1.301542 0.171542 8 1 0 3.914308 -0.300405 0.393652 9 1 0 -1.895499 1.542411 0.184786 10 1 0 1.895493 -1.542411 -0.184759 11 6 0 -0.554189 -0.182857 0.510054 12 1 0 -0.665578 -1.274047 0.556125 13 1 0 -0.224796 0.146403 1.505730 14 6 0 0.554186 0.182855 -0.510046 15 1 0 0.224793 -0.146405 -1.505722 16 1 0 0.665575 1.274046 -0.556118 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0024411 1.3411364 1.3222812 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5719081578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681241 A.U. after 10 cycles Convg = 0.5096D-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 -0.000281352 0.000290378 0.000189702 2 6 0.000275914 -0.000056593 0.000121039 3 1 -0.000071493 -0.000189924 -0.000046826 4 1 -0.000231306 0.000049755 0.000102737 5 6 0.000281283 -0.000290290 -0.000189847 6 6 -0.000275875 0.000056592 -0.000121006 7 1 0.000071493 0.000189919 0.000046830 8 1 0.000231319 -0.000049760 -0.000102684 9 1 0.000115423 0.000135854 -0.000179483 10 1 -0.000115438 -0.000135875 0.000179442 11 6 0.000104862 -0.000547594 -0.000963294 12 1 -0.000015774 -0.000017275 0.000094807 13 1 0.000045774 0.000188106 0.000190571 14 6 -0.000104804 0.000547493 0.000963363 15 1 -0.000045796 -0.000188061 -0.000190519 16 1 0.000015772 0.000017277 -0.000094832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963363 RMS 0.000273055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000413193 RMS 0.000141215 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= -6.88D-05 DEPred=-5.07D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.91D-02 DXNew= 5.6562D-01 1.7719D-01 Trust test= 1.36D+00 RLast= 5.91D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00472 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04061 0.04985 0.05406 0.09167 0.09291 Eigenvalues --- 0.12813 0.12884 0.15549 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21287 0.21948 Eigenvalues --- 0.22000 0.22039 0.27135 0.31467 0.31933 Eigenvalues --- 0.35069 0.35332 0.35425 0.35487 0.36366 Eigenvalues --- 0.36430 0.36648 0.36713 0.36807 0.37330 Eigenvalues --- 0.62902 0.68186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72055708D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50722 -0.50722 Iteration 1 RMS(Cart)= 0.01154226 RMS(Int)= 0.00004735 Iteration 2 RMS(Cart)= 0.00006673 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R2 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R3 2.84393 -0.00030 -0.00293 0.00055 -0.00238 2.84155 R4 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R5 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R6 2.52016 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R7 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R8 2.84393 -0.00030 -0.00293 0.00055 -0.00238 2.84155 R9 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R10 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R11 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07507 R12 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R13 2.92929 -0.00041 -0.00279 -0.00036 -0.00314 2.92614 R14 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R15 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07507 A1 2.07865 -0.00024 -0.00241 -0.00047 -0.00288 2.07577 A2 2.18544 0.00015 0.00005 0.00105 0.00110 2.18654 A3 2.01895 0.00009 0.00239 -0.00058 0.00181 2.02076 A4 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A5 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A6 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 A7 2.07865 -0.00024 -0.00241 -0.00047 -0.00288 2.07577 A8 2.18545 0.00015 0.00005 0.00105 0.00110 2.18654 A9 2.01895 0.00009 0.00239 -0.00058 0.00181 2.02076 A10 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A11 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A12 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 A13 1.91622 -0.00012 0.00063 -0.00112 -0.00050 1.91572 A14 1.91773 -0.00010 -0.00057 -0.00008 -0.00066 1.91707 A15 1.96274 0.00034 0.00157 0.00219 0.00375 1.96648 A16 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111 A17 1.91205 -0.00003 0.00017 0.00042 0.00058 1.91263 A18 1.88721 -0.00004 0.00065 -0.00019 0.00047 1.88767 A19 1.96274 0.00034 0.00157 0.00219 0.00375 1.96648 A20 1.91773 -0.00010 -0.00057 -0.00008 -0.00066 1.91707 A21 1.91622 -0.00012 0.00063 -0.00112 -0.00050 1.91572 A22 1.88721 -0.00004 0.00065 -0.00019 0.00047 1.88767 A23 1.91205 -0.00003 0.00017 0.00042 0.00058 1.91263 A24 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111 D1 -3.14090 -0.00005 0.00017 -0.00199 -0.00183 3.14046 D2 -0.00556 -0.00002 -0.00127 0.00034 -0.00093 -0.00650 D3 0.01930 -0.00006 -0.00155 -0.00225 -0.00380 0.01550 D4 -3.12855 -0.00004 -0.00299 0.00009 -0.00290 -3.13145 D5 -0.10384 -0.00002 0.00701 0.01169 0.01870 -0.08514 D6 -2.15035 0.00019 0.01021 0.01409 0.02430 -2.12605 D7 2.02980 0.00009 0.00873 0.01293 0.02167 2.05147 D8 3.05579 -0.00004 0.00539 0.01145 0.01683 3.07263 D9 1.00928 0.00018 0.00859 0.01384 0.02243 1.03171 D10 -1.09375 0.00007 0.00712 0.01269 0.01980 -1.07395 D11 3.14090 0.00005 -0.00017 0.00200 0.00183 -3.14046 D12 0.00556 0.00002 0.00127 -0.00034 0.00093 0.00650 D13 -0.01930 0.00006 0.00155 0.00225 0.00379 -0.01550 D14 3.12855 0.00004 0.00299 -0.00009 0.00290 3.13145 D15 -2.02983 -0.00009 -0.00873 -0.01292 -0.02166 -2.05148 D16 2.15033 -0.00019 -0.01020 -0.01408 -0.02428 2.12604 D17 0.10382 0.00002 -0.00700 -0.01168 -0.01869 0.08513 D18 1.09373 -0.00007 -0.00711 -0.01268 -0.01979 1.07394 D19 -1.00930 -0.00018 -0.00858 -0.01384 -0.02242 -1.03172 D20 -3.05581 0.00004 -0.00538 -0.01144 -0.01682 -3.07264 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.02106 0.00006 0.00073 0.00116 0.00189 -1.01917 D23 1.00559 -0.00005 -0.00198 -0.00036 -0.00234 1.00325 D24 -1.00559 0.00005 0.00198 0.00036 0.00235 -1.00325 D25 1.11494 0.00011 0.00271 0.00152 0.00424 1.11917 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.02106 -0.00006 -0.00073 -0.00116 -0.00189 1.01917 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.11494 -0.00011 -0.00271 -0.00152 -0.00424 -1.11917 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031604 0.001800 NO RMS Displacement 0.011535 0.001200 NO Predicted change in Energy=-1.676488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879800 -0.447613 0.154708 2 6 0 2.993552 0.224450 -0.138426 3 1 0 3.023134 1.312527 -0.127332 4 1 0 3.919408 -0.283167 -0.395784 5 6 0 -1.879801 0.447613 -0.154709 6 6 0 -2.993555 -0.224450 0.138415 7 1 0 -3.023138 -1.312527 0.127315 8 1 0 -3.919411 0.283167 0.395774 9 1 0 1.899192 -1.539059 0.129021 10 1 0 -1.899191 1.539059 -0.129015 11 6 0 0.557407 0.174861 0.508077 12 1 0 0.666280 1.265527 0.574180 13 1 0 0.236036 -0.170218 1.501609 14 6 0 -0.557408 -0.174861 -0.508078 15 1 0 -0.236036 0.170219 -1.501609 16 1 0 -0.666280 -1.265527 -0.574181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333432 0.000000 3 H 2.117747 1.088535 0.000000 4 H 2.118982 1.086792 1.849760 0.000000 5 C 3.877083 4.878487 4.978714 5.850041 0.000000 6 C 4.878490 6.010292 6.215582 6.933821 1.333432 7 H 4.978718 6.215584 6.596450 7.037909 2.117747 8 H 5.850043 6.933822 7.037908 7.899012 2.118982 9 H 1.091920 2.092634 3.075793 2.435972 4.278804 10 H 4.278802 5.066283 4.927535 6.103095 1.091920 11 C 1.503685 2.520958 2.788877 3.511382 2.540406 12 H 2.140897 2.647233 2.459489 3.731237 2.771784 13 H 2.143140 3.232549 3.552449 4.144887 2.757149 14 C 2.540406 3.592410 3.895840 4.479534 1.503685 15 H 2.757149 3.505917 3.716947 4.323902 2.143140 16 H 2.771784 3.975461 4.523031 4.693122 2.140897 6 7 8 9 10 6 C 0.000000 7 H 1.088535 0.000000 8 H 1.086792 1.849760 0.000000 9 H 5.066287 4.927541 6.103099 0.000000 10 H 2.092634 3.075793 2.435972 4.895826 0.000000 11 C 3.592413 3.895845 4.479536 2.209433 2.881284 12 H 3.975464 4.523036 4.693125 3.095795 2.674125 13 H 3.505923 3.716957 4.323907 2.554175 3.184299 14 C 2.520958 2.788877 3.511382 2.881287 2.209433 15 H 3.232546 3.552445 4.144884 3.184303 2.554177 16 H 2.647233 2.459489 3.731237 2.674128 3.095795 11 12 13 14 15 11 C 0.000000 12 H 1.098078 0.000000 13 H 1.099756 1.762555 0.000000 14 C 1.548447 2.177937 2.160651 0.000000 15 H 2.160651 2.514513 3.059096 1.099756 0.000000 16 H 2.177938 3.082318 2.514514 1.098078 1.762555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878401 -0.445023 0.177510 2 6 0 2.994233 0.207771 -0.149320 3 1 0 3.027212 1.294905 -0.193616 4 1 0 3.918489 -0.315173 -0.380401 5 6 0 -1.878400 0.445023 -0.177507 6 6 0 -2.994235 -0.207772 0.149314 7 1 0 -3.027216 -1.294906 0.193603 8 1 0 -3.918490 0.315173 0.380395 9 1 0 1.894384 -1.536417 0.207409 10 1 0 -1.894381 1.536417 -0.207399 11 6 0 0.557973 0.198754 0.498586 12 1 0 0.670253 1.291026 0.509104 13 1 0 0.235568 -0.094307 1.508355 14 6 0 -0.557972 -0.198754 -0.498582 15 1 0 -0.235567 0.094307 -1.508352 16 1 0 -0.670252 -1.291025 -0.509101 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1683974 1.3376296 1.3179375 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520805321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703493 A.U. after 14 cycles Convg = 0.2210D-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 0.000197264 -0.000254104 -0.000143926 2 6 0.000035665 0.000157387 0.000071708 3 1 0.000049806 -0.000000751 -0.000031330 4 1 0.000039373 -0.000000313 0.000022439 5 6 -0.000197222 0.000254112 0.000143947 6 6 -0.000035672 -0.000157394 -0.000071609 7 1 -0.000049815 0.000000751 0.000031296 8 1 -0.000039382 0.000000310 -0.000022455 9 1 -0.000116376 0.000030945 -0.000013491 10 1 0.000116361 -0.000030955 0.000013449 11 6 -0.000337889 0.000226741 0.000260808 12 1 0.000023798 -0.000067418 -0.000083098 13 1 0.000066915 0.000007057 -0.000051158 14 6 0.000337862 -0.000226741 -0.000260841 15 1 -0.000066890 -0.000007053 0.000051162 16 1 -0.000023799 0.000067427 0.000083100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337889 RMS 0.000133593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237077 RMS 0.000065912 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= -2.23D-05 DEPred=-1.68D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.35D-02 DXNew= 5.6562D-01 2.2047D-01 Trust test= 1.33D+00 RLast= 7.35D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00649 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09182 0.09334 Eigenvalues --- 0.12841 0.12914 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16907 0.21804 0.21943 Eigenvalues --- 0.22000 0.22049 0.27170 0.31467 0.33739 Eigenvalues --- 0.35303 0.35332 0.35425 0.35876 0.36366 Eigenvalues --- 0.36538 0.36648 0.36763 0.36807 0.37487 Eigenvalues --- 0.62902 0.69695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.46739340D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37484 -0.50243 0.12759 Iteration 1 RMS(Cart)= 0.00634885 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R2 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R3 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R4 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R5 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R6 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R7 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R8 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R9 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R11 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R12 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R13 2.92614 0.00000 -0.00048 -0.00036 -0.00084 2.92530 R14 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R15 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 A1 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A2 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A3 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A4 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A5 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A6 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A7 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A8 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A9 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A10 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A11 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A12 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A13 1.91572 -0.00001 -0.00035 0.00008 -0.00027 1.91545 A14 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A15 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A16 1.86111 0.00002 -0.00085 0.00067 -0.00017 1.86093 A17 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A18 1.88767 0.00003 0.00001 0.00042 0.00043 1.88811 A19 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A20 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A21 1.91572 -0.00001 -0.00035 0.00008 -0.00027 1.91545 A22 1.88767 0.00003 0.00001 0.00042 0.00043 1.88811 A23 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A24 1.86111 0.00002 -0.00085 0.00067 -0.00017 1.86093 D1 3.14046 0.00000 -0.00073 0.00088 0.00015 3.14061 D2 -0.00650 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 D3 0.01550 -0.00003 -0.00103 -0.00116 -0.00219 0.01331 D4 -3.13145 -0.00003 -0.00034 -0.00237 -0.00271 -3.13416 D5 -0.08514 0.00006 0.00525 0.00682 0.01207 -0.07307 D6 -2.12605 0.00004 0.00654 0.00622 0.01276 -2.11329 D7 2.05147 0.00005 0.00593 0.00652 0.01245 2.06392 D8 3.07263 0.00003 0.00495 0.00483 0.00979 3.08242 D9 1.03171 0.00002 0.00625 0.00424 0.01049 1.04220 D10 -1.07395 0.00003 0.00563 0.00454 0.01017 -1.06378 D11 -3.14046 0.00000 0.00073 -0.00088 -0.00015 -3.14061 D12 0.00650 0.00001 0.00003 0.00034 0.00037 0.00687 D13 -0.01550 0.00003 0.00103 0.00116 0.00219 -0.01331 D14 3.13145 0.00003 0.00033 0.00238 0.00271 3.13416 D15 -2.05148 -0.00005 -0.00592 -0.00652 -0.01244 -2.06392 D16 2.12604 -0.00004 -0.00654 -0.00622 -0.01276 2.11329 D17 0.08513 -0.00006 -0.00524 -0.00682 -0.01206 0.07307 D18 1.07394 -0.00003 -0.00563 -0.00453 -0.01016 1.06377 D19 -1.03172 -0.00002 -0.00624 -0.00423 -0.01048 -1.04220 D20 -3.07264 -0.00003 -0.00495 -0.00483 -0.00978 -3.08242 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.01917 -0.00003 0.00053 -0.00078 -0.00026 -1.01943 D23 1.00325 0.00003 -0.00038 0.00033 -0.00005 1.00320 D24 -1.00325 -0.00003 0.00038 -0.00033 0.00005 -1.00320 D25 1.11917 -0.00005 0.00091 -0.00111 -0.00021 1.11897 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.01917 0.00003 -0.00053 0.00078 0.00026 1.01943 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.11917 0.00005 -0.00091 0.00111 0.00021 -1.11897 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016769 0.001800 NO RMS Displacement 0.006347 0.001200 NO Predicted change in Energy=-2.600197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880572 -0.446158 0.150441 2 6 0 2.996644 0.224937 -0.136341 3 1 0 3.028799 1.312858 -0.120416 4 1 0 3.922186 -0.283761 -0.392651 5 6 0 -1.880573 0.446158 -0.150444 6 6 0 -2.996646 -0.224938 0.136336 7 1 0 -3.028801 -1.312859 0.120409 8 1 0 -3.922188 0.283760 0.392644 9 1 0 1.897632 -1.537506 0.120148 10 1 0 -1.897633 1.537506 -0.120149 11 6 0 0.558911 0.177342 0.505217 12 1 0 0.667811 1.268286 0.566226 13 1 0 0.241579 -0.163387 1.501587 14 6 0 -0.558912 -0.177341 -0.505220 15 1 0 -0.241580 0.163388 -1.501590 16 1 0 -0.667812 -1.268286 -0.566230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 2.118001 1.088513 0.000000 4 H 2.118847 1.086782 1.849715 0.000000 5 C 3.877237 4.882252 4.985379 5.853500 0.000000 6 C 4.882252 6.016334 6.223884 6.939274 1.333503 7 H 4.985380 6.223884 6.606581 7.045459 2.118001 8 H 5.853500 6.939274 7.045460 7.903985 2.118847 9 H 1.091902 2.092802 3.076034 2.435910 4.275859 10 H 4.275859 5.067253 4.931552 6.104225 1.091902 11 C 1.503796 2.521191 2.789474 3.511467 2.540322 12 H 2.140790 2.646817 2.459213 3.730851 2.771962 13 H 2.142861 3.228621 3.546660 4.141195 2.757586 14 C 2.540322 3.597205 3.903901 4.483775 1.503797 15 H 2.757586 3.514796 3.731529 4.332048 2.142861 16 H 2.771962 3.980297 4.530562 4.697606 2.140790 6 7 8 9 10 6 C 0.000000 7 H 1.088513 0.000000 8 H 1.086782 1.849715 0.000000 9 H 5.067253 4.931553 6.104226 0.000000 10 H 2.092802 3.076035 2.435910 4.890550 0.000000 11 C 3.597206 3.903902 4.483776 2.209334 2.876758 12 H 3.980298 4.530564 4.697608 3.095790 2.669288 13 H 3.514798 3.731531 4.332050 2.557164 3.177939 14 C 2.521191 2.789474 3.511467 2.876759 2.209334 15 H 3.228620 3.546658 4.141194 3.177940 2.557165 16 H 2.646817 2.459213 3.730851 2.669288 3.095790 11 12 13 14 15 11 C 0.000000 12 H 1.098063 0.000000 13 H 1.099795 1.762460 0.000000 14 C 1.548002 2.177771 2.160615 0.000000 15 H 2.160615 2.514688 3.059297 1.099795 0.000000 16 H 2.177771 3.082295 2.514689 1.098063 1.762459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878939 0.442337 0.179351 2 6 0 -2.997439 -0.204717 -0.150059 3 1 0 -3.033565 -1.291263 -0.204575 4 1 0 -3.921105 0.322875 -0.372736 5 6 0 1.878939 -0.442337 -0.179350 6 6 0 2.997439 0.204717 0.150058 7 1 0 3.033565 1.291263 0.204572 8 1 0 3.921106 -0.322874 0.372733 9 1 0 -1.892015 1.533413 0.219760 10 1 0 1.892015 -1.533413 -0.219758 11 6 0 -0.559581 -0.207631 0.492784 12 1 0 -0.672465 -1.299832 0.483077 13 1 0 -0.241060 0.066736 1.509060 14 6 0 0.559581 0.207630 -0.492784 15 1 0 0.241059 -0.066737 -1.509059 16 1 0 0.672465 1.299832 -0.483076 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2452911 1.3358293 1.3156334 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5178488572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. SCF Done: E(RB3LYP) = -234.611708787 A.U. after 12 cycles Convg = 0.2307D-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 0.000236325 -0.000135524 -0.000050689 2 6 -0.000030195 0.000050394 0.000068050 3 1 0.000025815 0.000005673 -0.000022176 4 1 0.000044613 0.000006801 -0.000021834 5 6 -0.000236320 0.000135537 0.000050601 6 6 0.000030183 -0.000050393 -0.000068084 7 1 -0.000025810 -0.000005675 0.000022193 8 1 -0.000044601 -0.000006801 0.000021866 9 1 -0.000085188 0.000016926 -0.000003099 10 1 0.000085187 -0.000016927 0.000003125 11 6 -0.000190254 0.000193321 0.000234890 12 1 0.000015496 -0.000051666 -0.000061206 13 1 0.000033358 -0.000013042 -0.000056912 14 6 0.000190253 -0.000193333 -0.000234856 15 1 -0.000033369 0.000013048 0.000056923 16 1 -0.000015492 0.000051661 0.000061208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236325 RMS 0.000099171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204652 RMS 0.000048527 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= -5.29D-06 DEPred=-2.60D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.97D-02 DXNew= 5.6562D-01 1.1896D-01 Trust test= 2.04D+00 RLast= 3.97D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05346 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12913 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16209 0.21780 0.21943 Eigenvalues --- 0.22000 0.22077 0.27510 0.31467 0.32635 Eigenvalues --- 0.35127 0.35332 0.35425 0.35462 0.36366 Eigenvalues --- 0.36416 0.36648 0.36707 0.36807 0.37816 Eigenvalues --- 0.62902 0.68578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51763960D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50377 -0.45748 -0.15933 0.11305 Iteration 1 RMS(Cart)= 0.00314846 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R2 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R3 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R4 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R5 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R6 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R7 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R8 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R9 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R10 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R11 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R12 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R13 2.92530 0.00010 0.00005 0.00010 0.00015 2.92545 R14 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R15 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 A1 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A2 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A3 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A4 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A5 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A6 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A7 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A8 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A9 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A10 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A11 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A12 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A13 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A14 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A15 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A16 1.86093 0.00003 0.00032 0.00025 0.00056 1.86150 A17 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A18 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A19 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A20 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A21 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A22 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A23 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A24 1.86093 0.00003 0.00032 0.00025 0.00056 1.86150 D1 3.14061 -0.00002 -0.00005 -0.00079 -0.00083 3.13977 D2 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D3 0.01331 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D4 -3.13416 0.00002 -0.00083 0.00101 0.00018 -3.13398 D5 -0.07307 0.00002 0.00538 0.00057 0.00595 -0.06712 D6 -2.11329 0.00000 0.00528 0.00037 0.00565 -2.10764 D7 2.06392 0.00001 0.00533 0.00051 0.00583 2.06975 D8 3.08242 0.00003 0.00451 0.00149 0.00600 3.08842 D9 1.04220 0.00001 0.00441 0.00129 0.00570 1.04790 D10 -1.06378 0.00002 0.00445 0.00143 0.00588 -1.05789 D11 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13977 D12 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D13 -0.01331 0.00001 0.00093 -0.00016 0.00077 -0.01254 D14 3.13416 -0.00002 0.00083 -0.00101 -0.00018 3.13398 D15 -2.06392 -0.00001 -0.00532 -0.00051 -0.00583 -2.06975 D16 2.11329 0.00000 -0.00528 -0.00037 -0.00565 2.10764 D17 0.07307 -0.00002 -0.00538 -0.00057 -0.00595 0.06712 D18 1.06377 -0.00002 -0.00445 -0.00143 -0.00588 1.05789 D19 -1.04220 -0.00001 -0.00440 -0.00129 -0.00570 -1.04790 D20 -3.08242 -0.00003 -0.00451 -0.00149 -0.00600 -3.08842 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D23 1.00320 0.00002 0.00031 0.00000 0.00031 1.00351 D24 -1.00320 -0.00002 -0.00031 0.00000 -0.00031 -1.00351 D25 1.11897 -0.00004 -0.00051 -0.00032 -0.00083 1.11813 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 1.01943 0.00002 0.00020 0.00032 0.00052 1.01995 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.11897 0.00004 0.00051 0.00032 0.00083 -1.11813 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008305 0.001800 NO RMS Displacement 0.003148 0.001200 NO Predicted change in Energy=-7.939637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881196 -0.445448 0.148860 2 6 0 2.998335 0.225155 -0.134983 3 1 0 3.031761 1.312997 -0.116832 4 1 0 3.923596 -0.283875 -0.391916 5 6 0 -1.881198 0.445448 -0.148865 6 6 0 -2.998336 -0.225155 0.134979 7 1 0 -3.031762 -1.312997 0.116829 8 1 0 -3.923597 0.283875 0.391912 9 1 0 1.896354 -1.536709 0.115753 10 1 0 -1.896355 1.536709 -0.115758 11 6 0 0.559527 0.178771 0.504090 12 1 0 0.668455 1.269779 0.562125 13 1 0 0.244006 -0.160001 1.501606 14 6 0 -0.559529 -0.178771 -0.504094 15 1 0 -0.244007 0.160001 -1.501611 16 1 0 -0.668457 -1.269779 -0.562129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 2.118141 1.088507 0.000000 4 H 2.118948 1.086846 1.849606 0.000000 5 C 3.877879 4.884522 4.989071 5.855477 0.000000 6 C 4.884522 6.019611 6.228273 6.942205 1.333519 7 H 4.989070 6.228273 6.611864 7.049462 2.118141 8 H 5.855477 6.942205 7.049462 7.906653 2.118948 9 H 1.091868 2.093178 3.076373 2.436603 4.274209 10 H 4.274210 5.067399 4.933191 6.104312 1.091868 11 C 1.504210 2.521576 2.789973 3.511954 2.540592 12 H 2.140919 2.646797 2.459281 3.730948 2.772320 13 H 2.142847 3.226933 3.544100 4.140067 2.758100 14 C 2.540591 3.599693 3.908031 4.485760 1.504210 15 H 2.758099 3.519190 3.738671 4.335593 2.142847 16 H 2.772320 3.982793 4.534383 4.699780 2.140919 6 7 8 9 10 6 C 0.000000 7 H 1.088507 0.000000 8 H 1.086846 1.849606 0.000000 9 H 5.067399 4.933191 6.104311 0.000000 10 H 2.093178 3.076373 2.436603 4.887140 0.000000 11 C 3.599693 3.908030 4.485759 2.209249 2.873946 12 H 3.982792 4.534383 4.699779 3.095700 2.666276 13 H 3.519189 3.738671 4.335592 2.558548 3.174246 14 C 2.521576 2.789973 3.511954 2.873946 2.209249 15 H 3.226933 3.544100 4.140067 3.174246 2.558548 16 H 2.646797 2.459281 3.730948 2.666276 3.095700 11 12 13 14 15 11 C 0.000000 12 H 1.097967 0.000000 13 H 1.099709 1.762684 0.000000 14 C 1.548082 2.177858 2.160753 0.000000 15 H 2.160753 2.514597 3.059390 1.099709 0.000000 16 H 2.177858 3.082310 2.514597 1.097967 1.762684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879457 -0.441047 -0.180567 2 6 0 -2.999175 0.203170 0.150324 3 1 0 -3.036870 1.289389 0.209955 4 1 0 -3.922396 -0.326545 0.370100 5 6 0 1.879457 0.441047 0.180567 6 6 0 2.999175 -0.203170 -0.150324 7 1 0 3.036870 -1.289389 -0.209956 8 1 0 3.922395 0.326545 -0.370100 9 1 0 -1.890330 -1.531935 -0.225530 10 1 0 1.890330 1.531935 0.225531 11 6 0 -0.560299 0.212141 -0.490102 12 1 0 -0.673513 1.304071 -0.470038 13 1 0 -0.243597 -0.053239 -1.509236 14 6 0 0.560299 -0.212142 0.490103 15 1 0 0.243597 0.053239 1.509236 16 1 0 0.673514 -1.304072 0.470038 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772977 1.3347689 1.3143449 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859492462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. DSYEVD returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 134042 trying DSYEV. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 12 cycles Convg = 0.3134D-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 0.000021740 0.000006866 -0.000027858 2 6 -0.000014767 -0.000013674 -0.000005871 3 1 0.000002477 0.000005788 0.000005345 4 1 0.000009639 0.000007570 0.000010203 5 6 -0.000021729 -0.000006873 0.000027890 6 6 0.000014767 0.000013673 0.000005890 7 1 -0.000002479 -0.000005788 -0.000005353 8 1 -0.000009644 -0.000007569 -0.000010215 9 1 -0.000008655 -0.000001513 0.000017332 10 1 0.000008654 0.000001511 -0.000017341 11 6 -0.000014532 0.000016077 0.000036820 12 1 0.000000674 -0.000003772 -0.000009072 13 1 -0.000008717 0.000003827 -0.000002181 14 6 0.000014524 -0.000016067 -0.000036837 15 1 0.000008724 -0.000003830 0.000002177 16 1 -0.000000676 0.000003774 0.000009072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036837 RMS 0.000013624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015697 RMS 0.000006624 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= -1.56D-06 DEPred=-7.94D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.6562D-01 6.1352D-02 Trust test= 1.97D+00 RLast= 2.05D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.04857 0.05392 0.09211 0.09337 Eigenvalues --- 0.12842 0.12935 0.14603 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21604 0.21944 Eigenvalues --- 0.22000 0.22058 0.27228 0.30197 0.31467 Eigenvalues --- 0.35064 0.35332 0.35424 0.35425 0.36366 Eigenvalues --- 0.36422 0.36648 0.36708 0.36807 0.37871 Eigenvalues --- 0.62902 0.68093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.14772976D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90175 0.20120 -0.13805 0.03086 0.00425 Iteration 1 RMS(Cart)= 0.00008866 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 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R2 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R3 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R4 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R5 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R6 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R7 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R8 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R9 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R10 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R11 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R12 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R13 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R14 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R15 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 A1 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A2 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A3 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A4 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A5 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A6 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A7 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A8 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A9 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A10 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A11 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A12 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A13 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A14 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A18 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A19 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A20 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A21 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A22 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A23 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A24 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 D1 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D2 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D3 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D4 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D5 -0.06712 0.00001 -0.00006 0.00008 0.00003 -0.06709 D6 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D7 2.06975 0.00000 -0.00013 0.00004 -0.00009 2.06967 D8 3.08842 0.00000 -0.00022 0.00004 -0.00018 3.08824 D9 1.04790 -0.00001 -0.00034 0.00002 -0.00032 1.04757 D10 -1.05789 0.00000 -0.00029 -0.00001 -0.00029 -1.05819 D11 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D12 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D13 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D14 3.13398 0.00001 0.00017 0.00004 0.00021 3.13420 D15 -2.06975 0.00000 0.00013 -0.00004 0.00009 -2.06967 D16 2.10764 0.00000 0.00018 -0.00006 0.00011 2.10776 D17 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D18 1.05789 0.00000 0.00029 0.00001 0.00029 1.05819 D19 -1.04790 0.00001 0.00034 -0.00002 0.00032 -1.04757 D20 -3.08842 0.00000 0.00022 -0.00004 0.00018 -3.08824 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D23 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D24 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D25 1.11813 0.00000 -0.00011 0.00002 -0.00009 1.11805 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.11813 0.00000 0.00011 -0.00002 0.00009 -1.11805 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 0.000089 0.001200 YES Predicted change in Energy=-1.684289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5042 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0868 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0919 -DE/DX = 0.0 ! ! R8 R(5,14) 1.5042 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R11 R(11,12) 1.098 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5481 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R15 R(14,16) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,9) 118.9809 -DE/DX = 0.0 ! ! A2 A(2,1,11) 125.2857 -DE/DX = 0.0 ! ! A3 A(9,1,11) 115.7286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6515 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.8691 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.4789 -DE/DX = 0.0 ! ! A7 A(6,5,10) 118.9809 -DE/DX = 0.0 ! ! A8 A(6,5,14) 125.2857 -DE/DX = 0.0 ! ! A9 A(10,5,14) 115.7286 -DE/DX = 0.0 ! ! A10 A(5,6,7) 121.6515 -DE/DX = 0.0 ! ! A11 A(5,6,8) 121.8691 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4789 -DE/DX = 0.0 ! ! A13 A(1,11,12) 109.7346 -DE/DX = 0.0 ! ! A14 A(1,11,13) 109.7837 -DE/DX = 0.0 ! ! A15 A(1,11,14) 112.6751 -DE/DX = 0.0 ! ! A16 A(12,11,13) 106.6559 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.611 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.1907 -DE/DX = 0.0 ! ! A19 A(5,14,11) 112.6751 -DE/DX = 0.0 ! ! A20 A(5,14,15) 109.7837 -DE/DX = 0.0 ! ! A21 A(5,14,16) 109.7347 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.1907 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.611 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6559 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.8958 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) -0.387 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.7187 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -179.5641 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) -3.8455 -DE/DX = 0.0 ! ! D6 D(2,1,11,13) -120.759 -DE/DX = 0.0 ! ! D7 D(2,1,11,14) 118.5882 -DE/DX = 0.0 ! ! D8 D(9,1,11,12) 176.9536 -DE/DX = 0.0 ! ! D9 D(9,1,11,13) 60.0401 -DE/DX = 0.0 ! ! D10 D(9,1,11,14) -60.6127 -DE/DX = 0.0 ! ! D11 D(10,5,6,7) -179.8958 -DE/DX = 0.0 ! ! D12 D(10,5,6,8) 0.387 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -0.7187 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) 179.564 -DE/DX = 0.0 ! ! D15 D(6,5,14,11) -118.5881 -DE/DX = 0.0 ! ! D16 D(6,5,14,15) 120.759 -DE/DX = 0.0 ! ! D17 D(6,5,14,16) 3.8455 -DE/DX = 0.0 ! ! D18 D(10,5,14,11) 60.6128 -DE/DX = 0.0 ! ! D19 D(10,5,14,15) -60.0401 -DE/DX = 0.0 ! ! D20 D(10,5,14,16) -176.9536 -DE/DX = 0.0 ! ! D21 D(1,11,14,5) -180.0 -DE/DX = 0.0 ! ! D22 D(1,11,14,15) -58.4388 -DE/DX = 0.0 ! ! D23 D(1,11,14,16) 57.4968 -DE/DX = 0.0 ! ! D24 D(12,11,14,5) -57.4968 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 64.0644 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) -180.0 -DE/DX = 0.0 ! ! D27 D(13,11,14,5) 58.4388 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -180.0 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) -64.0644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881196 -0.445448 0.148860 2 6 0 2.998335 0.225155 -0.134983 3 1 0 3.031761 1.312997 -0.116832 4 1 0 3.923596 -0.283875 -0.391916 5 6 0 -1.881198 0.445448 -0.148865 6 6 0 -2.998336 -0.225155 0.134979 7 1 0 -3.031762 -1.312997 0.116829 8 1 0 -3.923597 0.283875 0.391912 9 1 0 1.896354 -1.536709 0.115753 10 1 0 -1.896355 1.536709 -0.115758 11 6 0 0.559527 0.178771 0.504090 12 1 0 0.668455 1.269779 0.562125 13 1 0 0.244006 -0.160001 1.501606 14 6 0 -0.559529 -0.178771 -0.504094 15 1 0 -0.244007 0.160001 -1.501611 16 1 0 -0.668457 -1.269779 -0.562129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 2.118141 1.088507 0.000000 4 H 2.118948 1.086846 1.849606 0.000000 5 C 3.877879 4.884522 4.989071 5.855477 0.000000 6 C 4.884522 6.019611 6.228273 6.942205 1.333519 7 H 4.989070 6.228273 6.611864 7.049462 2.118141 8 H 5.855477 6.942205 7.049462 7.906653 2.118948 9 H 1.091868 2.093178 3.076373 2.436603 4.274209 10 H 4.274210 5.067399 4.933191 6.104312 1.091868 11 C 1.504210 2.521576 2.789973 3.511954 2.540592 12 H 2.140919 2.646797 2.459281 3.730948 2.772320 13 H 2.142847 3.226933 3.544100 4.140067 2.758100 14 C 2.540591 3.599693 3.908031 4.485760 1.504210 15 H 2.758099 3.519190 3.738671 4.335593 2.142847 16 H 2.772320 3.982793 4.534383 4.699780 2.140919 6 7 8 9 10 6 C 0.000000 7 H 1.088507 0.000000 8 H 1.086846 1.849606 0.000000 9 H 5.067399 4.933191 6.104311 0.000000 10 H 2.093178 3.076373 2.436603 4.887140 0.000000 11 C 3.599693 3.908030 4.485759 2.209249 2.873946 12 H 3.982792 4.534383 4.699779 3.095700 2.666276 13 H 3.519189 3.738671 4.335592 2.558548 3.174246 14 C 2.521576 2.789973 3.511954 2.873946 2.209249 15 H 3.226933 3.544100 4.140067 3.174246 2.558548 16 H 2.646797 2.459281 3.730948 2.666276 3.095700 11 12 13 14 15 11 C 0.000000 12 H 1.097967 0.000000 13 H 1.099709 1.762684 0.000000 14 C 1.548082 2.177858 2.160753 0.000000 15 H 2.160753 2.514597 3.059390 1.099709 0.000000 16 H 2.177858 3.082310 2.514597 1.097967 1.762684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879457 -0.441047 -0.180567 2 6 0 -2.999175 0.203170 0.150324 3 1 0 -3.036870 1.289389 0.209955 4 1 0 -3.922396 -0.326545 0.370100 5 6 0 1.879457 0.441047 0.180567 6 6 0 2.999175 -0.203170 -0.150324 7 1 0 3.036870 -1.289389 -0.209956 8 1 0 3.922395 0.326545 -0.370100 9 1 0 -1.890330 -1.531935 -0.225530 10 1 0 1.890330 1.531935 0.225531 11 6 0 -0.560299 0.212141 -0.490102 12 1 0 -0.673513 1.304071 -0.470038 13 1 0 -0.243597 -0.053239 -1.509236 14 6 0 0.560299 -0.212142 0.490103 15 1 0 0.243597 0.053239 1.509236 16 1 0 0.673514 -1.304072 0.470038 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772977 1.3347689 1.3143449 ********************************************************************** 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 4.770391 0.684987 -0.035268 -0.024702 0.003959 -0.000045 2 C 0.684987 5.007050 0.368717 0.365379 -0.000045 -0.000001 3 H -0.035268 0.368717 0.574892 -0.043773 -0.000008 0.000000 4 H -0.024702 0.365379 -0.043773 0.568439 0.000002 0.000000 5 C 0.003959 -0.000045 -0.000008 0.000002 4.770391 0.684987 6 C -0.000045 -0.000001 0.000000 0.000000 0.684987 5.007050 7 H -0.000008 0.000000 0.000000 0.000000 -0.035268 0.368717 8 H 0.000002 0.000000 0.000000 0.000000 -0.024702 0.365379 9 H 0.367101 -0.047489 0.006120 -0.008201 0.000030 0.000000 10 H 0.000030 0.000000 0.000000 0.000000 0.367101 -0.047489 11 C 0.388361 -0.032343 -0.012413 0.004904 -0.041030 -0.001595 12 H -0.037947 -0.006775 0.007093 0.000054 -0.002065 0.000082 13 H -0.032391 0.000816 0.000154 -0.000207 0.000502 0.001651 14 C -0.041030 -0.001595 0.000191 -0.000103 0.388361 -0.032343 15 H 0.000502 0.001651 0.000066 -0.000051 -0.032391 0.000816 16 H -0.002065 0.000082 0.000020 0.000005 -0.037947 -0.006775 7 8 9 10 11 12 1 C -0.000008 0.000002 0.367101 0.000030 0.388361 -0.037947 2 C 0.000000 0.000000 -0.047489 0.000000 -0.032343 -0.006775 3 H 0.000000 0.000000 0.006120 0.000000 -0.012413 0.007093 4 H 0.000000 0.000000 -0.008201 0.000000 0.004904 0.000054 5 C -0.035268 -0.024702 0.000030 0.367101 -0.041030 -0.002065 6 C 0.368717 0.365379 0.000000 -0.047489 -0.001595 0.000082 7 H 0.574892 -0.043773 0.000000 0.006120 0.000191 0.000020 8 H -0.043773 0.568439 0.000000 -0.008201 -0.000103 0.000005 9 H 0.000000 0.000000 0.610143 0.000006 -0.056899 0.005400 10 H 0.006120 -0.008201 0.000006 0.610143 -0.002107 0.004042 11 C 0.000191 -0.000103 -0.056899 -0.002107 5.054532 0.367802 12 H 0.000020 0.000005 0.005400 0.004042 0.367802 0.597703 13 H 0.000066 -0.000051 -0.001951 -0.000168 0.363104 -0.035495 14 C -0.012413 0.004904 -0.002107 -0.056899 0.351928 -0.038447 15 H 0.000154 -0.000207 -0.000168 -0.001951 -0.044004 -0.004591 16 H 0.007093 0.000054 0.004042 0.005400 -0.038447 0.005350 13 14 15 16 1 C -0.032391 -0.041030 0.000502 -0.002065 2 C 0.000816 -0.001595 0.001651 0.000082 3 H 0.000154 0.000191 0.000066 0.000020 4 H -0.000207 -0.000103 -0.000051 0.000005 5 C 0.000502 0.388361 -0.032391 -0.037947 6 C 0.001651 -0.032343 0.000816 -0.006775 7 H 0.000066 -0.012413 0.000154 0.007093 8 H -0.000051 0.004904 -0.000207 0.000054 9 H -0.001951 -0.002107 -0.000168 0.004042 10 H -0.000168 -0.056899 -0.001951 0.005400 11 C 0.363104 0.351928 -0.044004 -0.038447 12 H -0.035495 -0.038447 -0.004591 0.005350 13 H 0.596271 -0.044004 0.006301 -0.004591 14 C -0.044004 5.054532 0.363104 0.367802 15 H 0.006301 0.363104 0.596271 -0.035495 16 H -0.004591 0.367802 -0.035495 0.597703 Mulliken atomic charges: 1 1 C -0.041879 2 C -0.340435 3 H 0.134209 4 H 0.138254 5 C -0.041879 6 C -0.340435 7 H 0.134209 8 H 0.138254 9 H 0.123972 10 H 0.123972 11 C -0.301883 12 H 0.137768 13 H 0.149993 14 C -0.301883 15 H 0.149993 16 H 0.137768 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082093 2 C -0.067972 5 C 0.082093 6 C -0.067972 11 C -0.014121 14 C -0.014121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2721 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= -1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1432 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= -1038.5346 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= 8.2918 XXXZ= -27.3127 YYYX= -1.1986 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= -0.4446 ZZXY= 0.0973 N-N= 2.114859492462D+02 E-N=-9.649384793410D+02 KE= 2.322230962100D+02 1|1|UNPC-WINLOVELACE|FOpt|RB3LYP|6-31G(d)|C6H10|KEIR|24-Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||anti2 6-31G* opt||0,1|C,1.881196 3192,-0.4454482829,0.1488602693|C,2.9983345886,0.2251547729,-0.1349829 707|H,3.0317605205,1.3129974423,-0.1168323255|H,3.9235959865,-0.283874 6597,-0.3919159294|C,-1.8811976382,0.4454484295,-0.1488648787|C,-2.998 3357384,-0.2251545514,0.1349791864|H,-3.0317615502,-1.3129972377,0.116 8293086|H,-3.9235970133,0.2838749429,0.3919124562|H,1.8963539259,-1.53 67090068,0.1157530781|H,-1.8963552651,1.536709167,-0.1157581252|C,0.55 95274476,0.1787710754,0.5040895226|H,0.6684552882,1.2697788789,0.56212 464|H,0.2440056508,-0.1600011469,1.5016061813|C,-0.5595287996,-0.17877 10829,-0.504093991|H,-0.2440069806,0.1600010571,-1.5016106627|H,-0.668 4567019,-1.2697788876,-0.5621290192||Version=IA32W-G09RevB.01|State=1- A|HF=-234.6117103|RMSD=3.134e-009|RMSF=1.362e-005|Dipole=0.,0.,0.00000 01|Quadrupole=-0.1052929,1.8403061,-1.7350132,-0.0631121,-0.8556053,-0 .0749874|PG=C01 [X(C6H10)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 24 18:43:32 2013.