Entering Link 1 = C:\G09W\l1.exe PID= 1368. 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 10-Dec-2010 ****************************************** %mem=250MB %NoSave %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\g6Ci.chk ------------------------------------------------------------ # opt rb3lyp/6-31g scrf=check guess=tcheck geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=6,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75867 1.25079 -1.26197 C -0.05189 0.7703 -0.08349 C 0.05189 -0.7703 0.08349 C -0.75867 -1.25079 1.26197 C 1.81634 2.02968 -1.17882 C -1.81634 -2.02968 1.17882 H 0.43009 0.89882 -2.22526 H 0.29098 1.25506 0.82434 H -1.09696 1.02921 -0.22184 H -0.29098 -1.25506 -0.82434 H 1.09696 -1.02921 0.22184 H -0.43009 -0.89882 2.22526 H 2.36736 2.3319 -2.04897 H 2.17397 2.40091 -0.23586 H -2.36736 -2.3319 2.04897 H -2.17397 -2.40091 0.23586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 estimate D2E/DX2 ! ! R2 R(1,5) 1.3162 estimate D2E/DX2 ! ! R3 R(1,7) 1.0769 estimate D2E/DX2 ! ! R4 R(2,3) 1.5531 estimate D2E/DX2 ! ! R5 R(2,8) 1.0848 estimate D2E/DX2 ! ! R6 R(2,9) 1.0855 estimate D2E/DX2 ! ! R7 R(3,4) 1.5089 estimate D2E/DX2 ! ! R8 R(3,10) 1.0848 estimate D2E/DX2 ! ! R9 R(3,11) 1.0855 estimate D2E/DX2 ! ! R10 R(4,6) 1.3162 estimate D2E/DX2 ! ! R11 R(4,12) 1.0769 estimate D2E/DX2 ! ! R12 R(5,13) 1.0734 estimate D2E/DX2 ! ! R13 R(5,14) 1.0747 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,5) 124.8062 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.5083 estimate D2E/DX2 ! ! A3 A(5,1,7) 119.6772 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3431 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.9711 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.9793 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4018 estimate D2E/DX2 ! ! A8 A(3,2,9) 108.3381 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.7211 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.3431 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4018 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.3381 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.9711 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.9793 estimate D2E/DX2 ! ! A15 A(10,3,11) 107.7211 estimate D2E/DX2 ! ! A16 A(3,4,6) 124.8062 estimate D2E/DX2 ! ! A17 A(3,4,12) 115.5083 estimate D2E/DX2 ! ! A18 A(6,4,12) 119.6772 estimate D2E/DX2 ! ! A19 A(1,5,13) 121.8669 estimate D2E/DX2 ! ! A20 A(1,5,14) 121.8224 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.3104 estimate D2E/DX2 ! ! A22 A(4,6,15) 121.8669 estimate D2E/DX2 ! ! A23 A(4,6,16) 121.8224 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3104 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -114.6366 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 6.7942 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 125.2653 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 64.3126 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -174.2566 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -55.7855 estimate D2E/DX2 ! ! D7 D(2,1,5,13) 179.0908 estimate D2E/DX2 ! ! D8 D(2,1,5,14) -1.1177 estimate D2E/DX2 ! ! D9 D(7,1,5,13) 0.1824 estimate D2E/DX2 ! ! D10 D(7,1,5,14) 179.9739 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -58.2381 estimate D2E/DX2 ! ! D13 D(1,2,3,11) 58.937 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 58.2381 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -62.8249 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -58.937 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 62.8249 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 114.6366 estimate D2E/DX2 ! ! D21 D(2,3,4,12) -64.3126 estimate D2E/DX2 ! ! D22 D(10,3,4,6) -6.7942 estimate D2E/DX2 ! ! D23 D(10,3,4,12) 174.2566 estimate D2E/DX2 ! ! D24 D(11,3,4,6) -125.2653 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 55.7855 estimate D2E/DX2 ! ! D26 D(3,4,6,15) -179.0908 estimate D2E/DX2 ! ! D27 D(3,4,6,16) 1.1177 estimate D2E/DX2 ! ! D28 D(12,4,6,15) -0.1824 estimate D2E/DX2 ! ! D29 D(12,4,6,16) -179.9739 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758669 1.250785 -1.261971 2 6 0 -0.051888 0.770302 -0.083487 3 6 0 0.051888 -0.770302 0.083487 4 6 0 -0.758669 -1.250785 1.261971 5 6 0 1.816340 2.029683 -1.178823 6 6 0 -1.816340 -2.029683 1.178823 7 1 0 0.430086 0.898816 -2.225261 8 1 0 0.290980 1.255056 0.824336 9 1 0 -1.096961 1.029209 -0.221843 10 1 0 -0.290980 -1.255056 -0.824336 11 1 0 1.096961 -1.029209 0.221843 12 1 0 -0.430086 -0.898816 2.225261 13 1 0 2.367360 2.331897 -2.048973 14 1 0 2.173967 2.400905 -0.235862 15 1 0 -2.367360 -2.331897 2.048973 16 1 0 -2.173967 -2.400905 0.235862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508871 0.000000 3 C 2.528753 1.553097 0.000000 4 C 3.863994 2.528753 1.508871 0.000000 5 C 1.316155 2.505210 3.542123 4.832144 0.000000 6 C 4.832144 3.542123 2.505210 1.316155 5.935765 7 H 1.076929 2.199093 2.873901 4.265526 2.072581 8 H 2.138090 1.084752 2.169815 2.751822 2.634277 9 H 2.138767 1.085520 2.156692 2.741262 3.225536 10 H 2.751822 2.169815 1.084752 2.138090 3.918669 11 H 2.741262 2.156692 1.085520 2.138767 3.440377 12 H 4.265526 2.873901 2.199093 1.076929 5.020988 13 H 2.091904 3.486327 4.419551 5.793964 1.073367 14 H 2.092545 2.763424 3.829067 4.917184 1.074653 15 H 5.793964 4.419551 3.486327 2.091904 6.851671 16 H 4.917184 3.829067 2.763424 2.092545 6.128131 6 7 8 9 10 6 C 0.000000 7 H 5.020988 0.000000 8 H 3.918669 3.073483 0.000000 9 H 3.440377 2.522411 1.752677 0.000000 10 H 2.634277 2.668650 3.058996 2.496091 0.000000 11 H 3.225536 3.185957 2.496091 3.040927 1.752677 12 H 2.072581 4.876323 2.668650 3.185957 3.073483 13 H 6.851671 2.416160 3.704976 4.127580 4.629551 14 H 6.128131 3.042220 2.445941 3.546931 4.448406 15 H 1.073367 6.044194 4.629551 4.250594 3.704976 16 H 1.074653 4.870973 4.448406 3.624240 2.445941 11 12 13 14 15 11 H 0.000000 12 H 2.522411 0.000000 13 H 4.250594 6.044194 0.000000 14 H 3.624240 4.870973 1.824701 0.000000 15 H 4.127580 2.416160 7.807798 6.945757 0.000000 16 H 3.546931 3.042220 6.945757 6.494954 1.824701 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758669 1.250785 -1.261971 2 6 0 -0.051888 0.770302 -0.083487 3 6 0 0.051888 -0.770302 0.083487 4 6 0 -0.758669 -1.250785 1.261971 5 6 0 1.816340 2.029683 -1.178823 6 6 0 -1.816340 -2.029683 1.178823 7 1 0 0.430086 0.898816 -2.225261 8 1 0 0.290980 1.255056 0.824336 9 1 0 -1.096961 1.029209 -0.221843 10 1 0 -0.290980 -1.255056 -0.824336 11 1 0 1.096961 -1.029209 0.221843 12 1 0 -0.430086 -0.898816 2.225261 13 1 0 2.367360 2.331897 -2.048973 14 1 0 2.173967 2.400905 -0.235862 15 1 0 -2.367360 -2.331897 2.048973 16 1 0 -2.173967 -2.400905 0.235862 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9000064 1.3639313 1.3467341 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939122834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\dm108\mod3\g6Ci.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 0.912714 0.286478 0.140626 0.255164 Ang= 48.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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=4908306. SCF Done: E(RB3LYP) = -234.557113363 A.U. after 11 cycles Convg = 0.1157D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17992 -10.17990 -10.17861 -10.17850 -10.16621 Alpha occ. eigenvalues -- -10.16621 -0.81459 -0.77661 -0.71652 -0.63461 Alpha occ. eigenvalues -- -0.56062 -0.55133 -0.48198 -0.46365 -0.44485 Alpha occ. eigenvalues -- -0.40528 -0.40443 -0.38292 -0.35185 -0.34131 Alpha occ. eigenvalues -- -0.32689 -0.26402 -0.24939 Alpha virt. eigenvalues -- 0.02316 0.03307 0.11039 0.11726 0.13205 Alpha virt. eigenvalues -- 0.15037 0.15613 0.16255 0.19147 0.19228 Alpha virt. eigenvalues -- 0.19728 0.20876 0.24107 0.29807 0.31773 Alpha virt. eigenvalues -- 0.37880 0.38372 0.50823 0.52695 0.54485 Alpha virt. eigenvalues -- 0.55118 0.57349 0.59552 0.62659 0.62797 Alpha virt. eigenvalues -- 0.66328 0.67510 0.70944 0.71516 0.73279 Alpha virt. eigenvalues -- 0.77171 0.80029 0.82139 0.86081 0.88069 Alpha virt. eigenvalues -- 0.91130 0.91509 0.95375 0.96587 0.97886 Alpha virt. eigenvalues -- 0.98280 1.00361 1.01666 1.03990 1.15607 Alpha virt. eigenvalues -- 1.23490 1.24693 1.37366 1.39246 1.43268 Alpha virt. eigenvalues -- 1.62232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844011 0.350109 -0.046913 0.005391 0.659994 -0.000057 2 C 0.350109 5.131008 0.309668 -0.046913 -0.039171 -0.002068 3 C -0.046913 0.309668 5.131008 0.350109 -0.002068 -0.039171 4 C 0.005391 -0.046913 0.350109 4.844011 -0.000057 0.659994 5 C 0.659994 -0.039171 -0.002068 -0.000057 4.985715 -0.000001 6 C -0.000057 -0.002068 -0.039171 0.659994 -0.000001 4.985715 7 H 0.372557 -0.054050 -0.001978 0.000041 -0.047344 0.000002 8 H -0.044631 0.376172 -0.042003 -0.001753 -0.005623 0.000081 9 H -0.035312 0.367657 -0.046192 0.000399 0.001570 0.002116 10 H -0.001753 -0.042003 0.376172 -0.044631 0.000081 -0.005623 11 H 0.000399 -0.046192 0.367657 -0.035312 0.002116 0.001570 12 H 0.000041 -0.001978 -0.054050 0.372557 0.000002 -0.047344 13 H -0.026521 0.005276 -0.000118 0.000003 0.367117 0.000000 14 H -0.040951 -0.012796 0.000236 -0.000009 0.377154 0.000000 15 H 0.000003 -0.000118 0.005276 -0.026521 0.000000 0.367117 16 H -0.000009 0.000236 -0.012796 -0.040951 0.000000 0.377154 7 8 9 10 11 12 1 C 0.372557 -0.044631 -0.035312 -0.001753 0.000399 0.000041 2 C -0.054050 0.376172 0.367657 -0.042003 -0.046192 -0.001978 3 C -0.001978 -0.042003 -0.046192 0.376172 0.367657 -0.054050 4 C 0.000041 -0.001753 0.000399 -0.044631 -0.035312 0.372557 5 C -0.047344 -0.005623 0.001570 0.000081 0.002116 0.000002 6 C 0.000002 0.000081 0.002116 -0.005623 0.001570 -0.047344 7 H 0.610766 0.005200 -0.002633 0.003853 -0.000254 0.000004 8 H 0.005200 0.608162 -0.037029 0.005577 -0.005060 0.003853 9 H -0.002633 -0.037029 0.605489 -0.005060 0.006433 -0.000254 10 H 0.003853 0.005577 -0.005060 0.608162 -0.037029 0.005200 11 H -0.000254 -0.005060 0.006433 -0.037029 0.605489 -0.002633 12 H 0.000004 0.003853 -0.000254 0.005200 -0.002633 0.610766 13 H -0.008333 0.000116 -0.000234 0.000009 -0.000073 0.000000 14 H 0.006136 0.006371 0.000213 0.000021 0.000114 -0.000001 15 H 0.000000 0.000009 -0.000073 0.000116 -0.000234 -0.008333 16 H -0.000001 0.000021 0.000114 0.006371 0.000213 0.006136 13 14 15 16 1 C -0.026521 -0.040951 0.000003 -0.000009 2 C 0.005276 -0.012796 -0.000118 0.000236 3 C -0.000118 0.000236 0.005276 -0.012796 4 C 0.000003 -0.000009 -0.026521 -0.040951 5 C 0.367117 0.377154 0.000000 0.000000 6 C 0.000000 0.000000 0.367117 0.377154 7 H -0.008333 0.006136 0.000000 -0.000001 8 H 0.000116 0.006371 0.000009 0.000021 9 H -0.000234 0.000213 -0.000073 0.000114 10 H 0.000009 0.000021 0.000116 0.006371 11 H -0.000073 0.000114 -0.000234 0.000213 12 H 0.000000 -0.000001 -0.008333 0.006136 13 H 0.584154 -0.043009 0.000000 0.000000 14 H -0.043009 0.586814 0.000000 0.000000 15 H 0.000000 0.000000 0.584154 -0.043009 16 H 0.000000 0.000000 -0.043009 0.586814 Mulliken atomic charges: 1 1 C -0.036359 2 C -0.294838 3 C -0.294838 4 C -0.036359 5 C -0.299485 6 C -0.299485 7 H 0.116032 8 H 0.130537 9 H 0.142796 10 H 0.130537 11 H 0.142796 12 H 0.116032 13 H 0.121610 14 H 0.119706 15 H 0.121610 16 H 0.119706 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079674 2 C -0.021506 3 C -0.021506 4 C 0.079674 5 C -0.058168 6 C -0.058168 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.6130 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= -38.4158 YY= -40.3297 ZZ= -36.2684 XY= 1.3769 XZ= 0.4862 YZ= 0.9159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0778 YY= -1.9917 ZZ= 2.0696 XY= 1.3769 XZ= 0.4862 YZ= 0.9159 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= -388.7820 YYYY= -592.3847 ZZZZ= -291.5208 XXXY= -176.5766 XXXZ= 120.6851 YYYX= -180.8537 YYYZ= 168.5888 ZZZX= 111.9608 ZZZY= 145.1708 XXYY= -139.8284 XXZZ= -109.2120 YYZZ= -144.7849 XXYZ= 43.3027 YYXZ= 36.3871 ZZXY= -53.1980 N-N= 2.130939122834D+02 E-N=-9.691965581119D+02 KE= 2.334759687069D+02 Symmetry AG KE= 1.183174005427D+02 Symmetry AU KE= 1.151585681642D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018880916 -0.010788922 0.008125323 2 6 0.007970826 -0.006099887 -0.009592136 3 6 -0.007970826 0.006099887 0.009592136 4 6 0.018880916 0.010788922 -0.008125323 5 6 0.014503840 0.010679231 -0.000326915 6 6 -0.014503840 -0.010679231 0.000326915 7 1 -0.003244870 -0.003606767 -0.008951269 8 1 0.002134383 0.004335622 0.007219010 9 1 -0.008649397 0.002267059 -0.000166517 10 1 -0.002134383 -0.004335622 -0.007219010 11 1 0.008649397 -0.002267059 0.000166517 12 1 0.003244870 0.003606767 0.008951269 13 1 0.005339964 0.002986518 -0.007126726 14 1 0.003404646 0.003514933 0.008098816 15 1 -0.005339964 -0.002986518 0.007126726 16 1 -0.003404646 -0.003514933 -0.008098816 ------------------------------------------------------------------- Cartesian Forces: Max 0.018880916 RMS 0.007887354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028885160 RMS 0.006187125 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 0.04207 Eigenvalues --- 0.04207 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 0.27390 0.31464 0.31464 Eigenvalues --- 0.35336 0.35336 0.35426 0.35426 0.36368 Eigenvalues --- 0.36368 0.36648 0.36648 0.36808 0.36808 Eigenvalues --- 0.62899 0.62899 RFO step: Lambda=-5.36065946D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03008947 RMS(Int)= 0.00009942 Iteration 2 RMS(Cart)= 0.00009713 RMS(Int)= 0.00001809 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001809 ClnCor: largest displacement from symmetrization is 2.44D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85135 0.00164 0.00000 0.00513 0.00513 2.85649 R2 2.48717 0.02889 0.00000 0.04553 0.04553 2.53271 R3 2.03510 0.01018 0.00000 0.02758 0.02758 2.06269 R4 2.93493 0.00337 0.00000 0.01206 0.01206 2.94699 R5 2.04988 0.00865 0.00000 0.02405 0.02405 2.07394 R6 2.05133 0.00889 0.00000 0.02478 0.02478 2.07612 R7 2.85135 0.00164 0.00000 0.00513 0.00513 2.85649 R8 2.04988 0.00865 0.00000 0.02405 0.02405 2.07394 R9 2.05133 0.00889 0.00000 0.02478 0.02478 2.07612 R10 2.48717 0.02889 0.00000 0.04553 0.04553 2.53271 R11 2.03510 0.01018 0.00000 0.02758 0.02758 2.06269 R12 2.02837 0.00936 0.00000 0.02507 0.02507 2.05344 R13 2.03080 0.00945 0.00000 0.02541 0.02541 2.05621 R14 2.02837 0.00936 0.00000 0.02507 0.02507 2.05344 R15 2.03080 0.00945 0.00000 0.02541 0.02541 2.05621 A1 2.17828 0.00168 0.00000 0.00745 0.00745 2.18573 A2 2.01600 -0.00116 0.00000 -0.00567 -0.00567 2.01033 A3 2.08876 -0.00052 0.00000 -0.00180 -0.00180 2.08696 A4 1.94330 0.00346 0.00000 0.01832 0.01828 1.96159 A5 1.91936 -0.00122 0.00000 -0.00392 -0.00397 1.91539 A6 1.91950 -0.00054 0.00000 0.00070 0.00069 1.92019 A7 1.90942 -0.00051 0.00000 0.00016 0.00012 1.90954 A8 1.89086 -0.00127 0.00000 -0.00600 -0.00604 1.88481 A9 1.88009 -0.00003 0.00000 -0.01022 -0.01024 1.86985 A10 1.94330 0.00346 0.00000 0.01832 0.01828 1.96159 A11 1.90942 -0.00051 0.00000 0.00016 0.00012 1.90954 A12 1.89086 -0.00127 0.00000 -0.00600 -0.00604 1.88481 A13 1.91936 -0.00122 0.00000 -0.00392 -0.00397 1.91539 A14 1.91950 -0.00054 0.00000 0.00070 0.00069 1.92019 A15 1.88009 -0.00003 0.00000 -0.01022 -0.01024 1.86985 A16 2.17828 0.00168 0.00000 0.00745 0.00745 2.18573 A17 2.01600 -0.00116 0.00000 -0.00567 -0.00567 2.01033 A18 2.08876 -0.00052 0.00000 -0.00180 -0.00180 2.08696 A19 2.12698 0.00078 0.00000 0.00472 0.00472 2.13170 A20 2.12620 0.00002 0.00000 0.00013 0.00013 2.12633 A21 2.03000 -0.00080 0.00000 -0.00485 -0.00485 2.02515 A22 2.12698 0.00078 0.00000 0.00472 0.00472 2.13170 A23 2.12620 0.00002 0.00000 0.00013 0.00013 2.12633 A24 2.03000 -0.00080 0.00000 -0.00485 -0.00485 2.02515 D1 -2.00079 -0.00029 0.00000 -0.01118 -0.01116 -2.01194 D2 0.11858 0.00054 0.00000 -0.00146 -0.00147 0.11711 D3 2.18629 -0.00058 0.00000 -0.01597 -0.01598 2.17031 D4 1.12247 -0.00031 0.00000 -0.01228 -0.01226 1.11020 D5 -3.04135 0.00052 0.00000 -0.00257 -0.00258 -3.04393 D6 -0.97364 -0.00060 0.00000 -0.01707 -0.01709 -0.99073 D7 3.12572 -0.00008 0.00000 -0.00241 -0.00241 3.12332 D8 -0.01951 -0.00007 0.00000 -0.00220 -0.00220 -0.02171 D9 0.00318 -0.00005 0.00000 -0.00122 -0.00122 0.00196 D10 3.14114 -0.00005 0.00000 -0.00101 -0.00101 3.14012 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01645 0.00039 0.00000 0.00720 0.00723 -1.00922 D13 1.02864 -0.00065 0.00000 -0.00833 -0.00830 1.02034 D14 1.01645 -0.00039 0.00000 -0.00720 -0.00723 1.00922 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09650 -0.00103 0.00000 -0.01553 -0.01553 -1.11203 D17 -1.02864 0.00065 0.00000 0.00833 0.00830 -1.02034 D18 1.09650 0.00103 0.00000 0.01553 0.01553 1.11203 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00079 0.00029 0.00000 0.01118 0.01116 2.01194 D21 -1.12247 0.00031 0.00000 0.01228 0.01226 -1.11020 D22 -0.11858 -0.00054 0.00000 0.00146 0.00147 -0.11711 D23 3.04135 -0.00052 0.00000 0.00257 0.00258 3.04393 D24 -2.18629 0.00058 0.00000 0.01597 0.01598 -2.17031 D25 0.97364 0.00060 0.00000 0.01707 0.01709 0.99073 D26 -3.12572 0.00008 0.00000 0.00241 0.00241 -3.12332 D27 0.01951 0.00007 0.00000 0.00220 0.00220 0.02171 D28 -0.00318 0.00005 0.00000 0.00122 0.00122 -0.00196 D29 -3.14114 0.00005 0.00000 0.00101 0.00101 -3.14012 Item Value Threshold Converged? Maximum Force 0.028885 0.000450 NO RMS Force 0.006187 0.000300 NO Maximum Displacement 0.081238 0.001800 NO RMS Displacement 0.030078 0.001200 NO Predicted change in Energy=-2.719238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768149 1.260949 -1.269166 2 6 0 -0.042003 0.773409 -0.089820 3 6 0 0.042003 -0.773409 0.089820 4 6 0 -0.768149 -1.260949 1.269166 5 6 0 1.840870 2.060753 -1.192639 6 6 0 -1.840870 -2.060753 1.192639 7 1 0 0.434581 0.898800 -2.243338 8 1 0 0.304692 1.266437 0.827344 9 1 0 -1.098827 1.042739 -0.222417 10 1 0 -0.304692 -1.266437 -0.827344 11 1 0 1.098827 -1.042739 0.222417 12 1 0 -0.434581 -0.898800 2.243338 13 1 0 2.397078 2.367734 -2.074212 14 1 0 2.204314 2.443894 -0.241287 15 1 0 -2.397078 -2.367734 2.074212 16 1 0 -2.204314 -2.443894 0.241287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511588 0.000000 3 C 2.552008 1.559478 0.000000 4 C 3.894009 2.552008 1.511588 0.000000 5 C 1.340251 2.533510 3.593480 4.888882 0.000000 6 C 4.888882 3.593480 2.533510 1.340251 6.019266 7 H 1.091526 2.209184 2.897245 4.295202 2.105172 8 H 2.147133 1.097482 2.184930 2.780984 2.659157 9 H 2.151488 1.098634 2.167344 2.764262 3.258758 10 H 2.780984 2.184930 1.097482 2.147133 3.975810 11 H 2.764262 2.167344 1.098634 2.151488 3.490655 12 H 4.295202 2.897245 2.209184 1.091526 5.073713 13 H 2.127553 3.525450 4.482877 5.862096 1.086635 14 H 2.125668 2.803463 3.890534 4.984262 1.088099 15 H 5.862096 4.482877 3.525450 2.127553 6.945791 16 H 4.984262 3.890534 2.803463 2.125668 6.221857 6 7 8 9 10 6 C 0.000000 7 H 5.073713 0.000000 8 H 3.975810 3.095338 0.000000 9 H 3.490655 2.540901 1.766892 0.000000 10 H 2.659157 2.690690 3.086226 2.515726 0.000000 11 H 3.258758 3.207919 2.515726 3.062153 1.766892 12 H 2.105172 4.910913 2.690690 3.207919 3.095338 13 H 6.945791 2.457186 3.742988 4.172063 4.696960 14 H 6.221857 3.086661 2.477285 3.588082 4.517204 15 H 1.086635 6.109809 4.696960 4.311761 3.742988 16 H 1.088099 4.930591 4.517204 3.686968 2.477285 11 12 13 14 15 11 H 0.000000 12 H 2.540901 0.000000 13 H 4.311761 6.109809 0.000000 14 H 3.686968 4.930591 1.844606 0.000000 15 H 4.172063 2.457186 7.913154 7.048837 0.000000 16 H 3.588082 3.086661 7.048837 6.599951 1.844606 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768149 1.260949 -1.269166 2 6 0 -0.042003 0.773409 -0.089820 3 6 0 0.042003 -0.773409 0.089820 4 6 0 -0.768149 -1.260949 1.269166 5 6 0 1.840870 2.060753 -1.192639 6 6 0 -1.840870 -2.060753 1.192639 7 1 0 0.434581 0.898800 -2.243338 8 1 0 0.304692 1.266437 0.827344 9 1 0 -1.098827 1.042739 -0.222417 10 1 0 -0.304692 -1.266437 -0.827344 11 1 0 1.098827 -1.042739 0.222417 12 1 0 -0.434581 -0.898800 2.243338 13 1 0 2.397078 2.367734 -2.074212 14 1 0 2.204314 2.443894 -0.241287 15 1 0 -2.397078 -2.367734 2.074212 16 1 0 -2.204314 -2.443894 0.241287 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8046339 1.3314081 1.3136052 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8423928826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559603794 A.U. after 11 cycles Convg = 0.6415D-08 -V/T = 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300226 0.000225020 0.001859350 2 6 0.002296179 -0.001016181 -0.001807645 3 6 -0.002296179 0.001016181 0.001807645 4 6 -0.000300226 -0.000225020 -0.001859350 5 6 -0.001535335 -0.001041331 -0.000419008 6 6 0.001535335 0.001041331 0.000419008 7 1 0.000713884 0.000265156 -0.000348251 8 1 -0.000209422 0.000152399 0.000598827 9 1 -0.000474933 0.000506114 0.000188941 10 1 0.000209422 -0.000152399 -0.000598827 11 1 0.000474933 -0.000506114 -0.000188941 12 1 -0.000713884 -0.000265156 0.000348251 13 1 -0.000571064 -0.000194297 0.000066962 14 1 -0.000348692 -0.000346793 0.000064743 15 1 0.000571064 0.000194297 -0.000066962 16 1 0.000348692 0.000346793 -0.000064743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296179 RMS 0.000890844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002931182 RMS 0.000714594 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= -2.49D-03 DEPred=-2.72D-03 R= 9.16D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6089D-01 Trust test= 9.16D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04078 Eigenvalues --- 0.04079 0.05389 0.05420 0.09264 0.09264 Eigenvalues --- 0.12798 0.12814 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21939 0.21957 Eigenvalues --- 0.22000 0.22094 0.27502 0.31201 0.31464 Eigenvalues --- 0.34750 0.35336 0.35387 0.35426 0.36361 Eigenvalues --- 0.36368 0.36648 0.36680 0.36808 0.37130 Eigenvalues --- 0.62899 0.68078 RFO step: Lambda=-9.76865430D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05267. Iteration 1 RMS(Cart)= 0.00820993 RMS(Int)= 0.00002662 Iteration 2 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85649 -0.00207 -0.00027 -0.00588 -0.00615 2.85033 R2 2.53271 -0.00293 -0.00240 -0.00132 -0.00371 2.52899 R3 2.06269 0.00001 -0.00145 0.00188 0.00042 2.06311 R4 2.94699 -0.00148 -0.00064 -0.00432 -0.00496 2.94203 R5 2.07394 0.00050 -0.00127 0.00295 0.00168 2.07562 R6 2.07612 0.00056 -0.00131 0.00316 0.00186 2.07797 R7 2.85649 -0.00207 -0.00027 -0.00588 -0.00615 2.85033 R8 2.07394 0.00050 -0.00127 0.00295 0.00168 2.07562 R9 2.07612 0.00056 -0.00131 0.00316 0.00186 2.07797 R10 2.53271 -0.00293 -0.00240 -0.00132 -0.00371 2.52899 R11 2.06269 0.00001 -0.00145 0.00188 0.00042 2.06311 R12 2.05344 -0.00040 -0.00132 0.00066 -0.00066 2.05278 R13 2.05621 -0.00019 -0.00134 0.00123 -0.00011 2.05610 R14 2.05344 -0.00040 -0.00132 0.00066 -0.00066 2.05278 R15 2.05621 -0.00019 -0.00134 0.00123 -0.00011 2.05610 A1 2.18573 -0.00040 -0.00039 -0.00121 -0.00161 2.18412 A2 2.01033 0.00104 0.00030 0.00549 0.00579 2.01612 A3 2.08696 -0.00064 0.00009 -0.00421 -0.00412 2.08284 A4 1.96159 -0.00005 -0.00096 0.00172 0.00076 1.96234 A5 1.91539 0.00025 0.00021 0.00246 0.00267 1.91805 A6 1.92019 -0.00009 -0.00004 -0.00076 -0.00080 1.91939 A7 1.90954 -0.00007 -0.00001 -0.00005 -0.00006 1.90948 A8 1.88481 0.00018 0.00032 0.00053 0.00085 1.88566 A9 1.86985 -0.00023 0.00054 -0.00422 -0.00367 1.86617 A10 1.96159 -0.00005 -0.00096 0.00172 0.00076 1.96234 A11 1.90954 -0.00007 -0.00001 -0.00005 -0.00006 1.90948 A12 1.88481 0.00018 0.00032 0.00053 0.00085 1.88566 A13 1.91539 0.00025 0.00021 0.00246 0.00267 1.91805 A14 1.92019 -0.00009 -0.00004 -0.00076 -0.00080 1.91939 A15 1.86985 -0.00023 0.00054 -0.00422 -0.00367 1.86617 A16 2.18573 -0.00040 -0.00039 -0.00121 -0.00161 2.18412 A17 2.01033 0.00104 0.00030 0.00549 0.00579 2.01612 A18 2.08696 -0.00064 0.00009 -0.00421 -0.00412 2.08284 A19 2.13170 -0.00027 -0.00025 -0.00130 -0.00155 2.13016 A20 2.12633 -0.00033 -0.00001 -0.00195 -0.00196 2.12437 A21 2.02515 0.00060 0.00026 0.00324 0.00350 2.02865 A22 2.13170 -0.00027 -0.00025 -0.00130 -0.00155 2.13016 A23 2.12633 -0.00033 -0.00001 -0.00195 -0.00196 2.12437 A24 2.02515 0.00060 0.00026 0.00324 0.00350 2.02865 D1 -2.01194 -0.00011 0.00059 -0.01735 -0.01677 -2.02871 D2 0.11711 -0.00006 0.00008 -0.01451 -0.01443 0.10268 D3 2.17031 -0.00025 0.00084 -0.01864 -0.01780 2.15251 D4 1.11020 -0.00005 0.00065 -0.01356 -0.01292 1.09729 D5 -3.04393 0.00000 0.00014 -0.01072 -0.01058 -3.05451 D6 -0.99073 -0.00018 0.00090 -0.01485 -0.01394 -1.00467 D7 3.12332 0.00019 0.00013 0.00637 0.00649 3.12980 D8 -0.02171 0.00011 0.00012 0.00385 0.00396 -0.01775 D9 0.00196 0.00011 0.00006 0.00232 0.00239 0.00435 D10 3.14012 0.00002 0.00005 -0.00020 -0.00014 3.13999 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00922 0.00023 -0.00038 0.00425 0.00387 -1.00535 D13 1.02034 0.00002 0.00044 -0.00049 -0.00006 1.02029 D14 1.00922 -0.00023 0.00038 -0.00425 -0.00387 1.00535 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11203 -0.00021 0.00082 -0.00475 -0.00393 -1.11596 D17 -1.02034 -0.00002 -0.00044 0.00049 0.00006 -1.02029 D18 1.11203 0.00021 -0.00082 0.00475 0.00393 1.11596 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.01194 0.00011 -0.00059 0.01735 0.01677 2.02871 D21 -1.11020 0.00005 -0.00065 0.01356 0.01292 -1.09729 D22 -0.11711 0.00006 -0.00008 0.01451 0.01443 -0.10268 D23 3.04393 0.00000 -0.00014 0.01072 0.01058 3.05451 D24 -2.17031 0.00025 -0.00084 0.01864 0.01780 -2.15251 D25 0.99073 0.00018 -0.00090 0.01485 0.01394 1.00467 D26 -3.12332 -0.00019 -0.00013 -0.00637 -0.00649 -3.12980 D27 0.02171 -0.00011 -0.00012 -0.00385 -0.00396 0.01775 D28 -0.00196 -0.00011 -0.00006 -0.00232 -0.00239 -0.00435 D29 -3.14012 -0.00002 -0.00005 0.00020 0.00014 -3.13999 Item Value Threshold Converged? Maximum Force 0.002931 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.018698 0.001800 NO RMS Displacement 0.008215 0.001200 NO Predicted change in Energy=-5.842745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771697 1.255429 -1.267096 2 6 0 -0.036255 0.772530 -0.088500 3 6 0 0.036255 -0.772530 0.088500 4 6 0 -0.771697 -1.255429 1.267096 5 6 0 1.837832 2.060866 -1.192042 6 6 0 -1.837832 -2.060866 1.192042 7 1 0 0.444475 0.890677 -2.242699 8 1 0 0.313821 1.261942 0.830383 9 1 0 -1.092100 1.051351 -0.217372 10 1 0 -0.313821 -1.261942 -0.830383 11 1 0 1.092100 -1.051351 0.217372 12 1 0 -0.444475 -0.890677 2.242699 13 1 0 2.390349 2.369559 -2.074905 14 1 0 2.196444 2.447954 -0.240522 15 1 0 -2.390349 -2.369559 2.074905 16 1 0 -2.196444 -2.447954 0.240522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508332 0.000000 3 C 2.547770 1.556855 0.000000 4 C 3.886978 2.547770 1.508332 0.000000 5 C 1.338285 2.527809 3.593550 4.884139 0.000000 6 C 4.884139 3.593550 2.527809 1.338285 6.015234 7 H 1.091750 2.210347 2.892644 4.289931 2.101110 8 H 2.146883 1.098373 2.183234 2.776009 2.655389 9 H 2.148791 1.099617 2.166399 2.761800 3.248631 10 H 2.776009 2.183234 1.098373 2.146883 3.975106 11 H 2.761800 2.166399 1.099617 2.148791 3.496922 12 H 4.289931 2.892644 2.210347 1.091750 5.071290 13 H 2.124589 3.519192 4.482723 5.857307 1.086284 14 H 2.122705 2.795550 3.891810 4.979740 1.088039 15 H 5.857307 4.482723 3.519192 2.124589 6.941119 16 H 4.979740 3.891810 2.795550 2.122705 6.217482 6 7 8 9 10 6 C 0.000000 7 H 5.071290 0.000000 8 H 3.975106 3.098183 0.000000 9 H 3.496922 2.547317 1.765999 0.000000 10 H 2.655389 2.683919 3.085785 2.516511 0.000000 11 H 3.248631 3.200444 2.516511 3.062856 1.765999 12 H 2.101110 4.907367 2.683919 3.200444 3.098183 13 H 6.941119 2.449831 3.738915 4.161196 4.695655 14 H 6.217482 3.082729 2.469358 3.572891 4.518041 15 H 1.086284 6.107952 4.695655 4.317710 3.738915 16 H 1.088039 4.928214 4.518041 3.697888 2.469358 11 12 13 14 15 11 H 0.000000 12 H 2.547317 0.000000 13 H 4.317710 6.107952 0.000000 14 H 3.697888 4.928214 1.846269 0.000000 15 H 4.161196 2.449831 7.907923 7.043316 0.000000 16 H 3.572891 3.082729 7.043316 6.595360 1.846269 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771697 1.255429 -1.267096 2 6 0 -0.036255 0.772530 -0.088500 3 6 0 0.036255 -0.772530 0.088500 4 6 0 -0.771697 -1.255429 1.267096 5 6 0 1.837832 2.060866 -1.192042 6 6 0 -1.837832 -2.060866 1.192042 7 1 0 0.444475 0.890677 -2.242699 8 1 0 0.313821 1.261942 0.830383 9 1 0 -1.092100 1.051351 -0.217372 10 1 0 -0.313821 -1.261942 -0.830383 11 1 0 1.092100 -1.051351 0.217372 12 1 0 -0.444475 -0.890677 2.242699 13 1 0 2.390349 2.369559 -2.074905 14 1 0 2.196444 2.447954 -0.240522 15 1 0 -2.390349 -2.369559 2.074905 16 1 0 -2.196444 -2.447954 0.240522 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9195611 1.3340354 1.3154395 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0832984661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4908306. SCF Done: E(RB3LYP) = -234.559675894 A.U. after 9 cycles Convg = 0.1558D-08 -V/T = 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236452 0.000033330 0.000490722 2 6 0.000709359 -0.000548198 -0.000703306 3 6 -0.000709359 0.000548198 0.000703306 4 6 0.000236452 -0.000033330 -0.000490722 5 6 0.000019576 0.000250944 -0.000190041 6 6 -0.000019576 -0.000250944 0.000190041 7 1 0.000243624 -0.000005357 0.000049747 8 1 -0.000077676 0.000028147 0.000006148 9 1 -0.000116109 0.000203602 0.000183941 10 1 0.000077676 -0.000028147 -0.000006148 11 1 0.000116109 -0.000203602 -0.000183941 12 1 -0.000243624 0.000005357 -0.000049747 13 1 -0.000140019 -0.000077672 0.000112979 14 1 -0.000069535 -0.000141071 -0.000087711 15 1 0.000140019 0.000077672 -0.000112979 16 1 0.000069535 0.000141071 0.000087711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709359 RMS 0.000283135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361538 RMS 0.000136707 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= -7.21D-05 DEPred=-5.84D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 5.55D-02 DXNew= 6.0694D-01 1.6640D-01 Trust test= 1.23D+00 RLast= 5.55D-02 DXMaxT set to 3.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00502 0.00649 0.01711 0.01715 Eigenvalues --- 0.03161 0.03198 0.03198 0.03223 0.04065 Eigenvalues --- 0.04082 0.05104 0.05415 0.09262 0.09277 Eigenvalues --- 0.12808 0.12908 0.15445 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21801 0.21950 Eigenvalues --- 0.22000 0.22664 0.27491 0.31221 0.31464 Eigenvalues --- 0.34880 0.35336 0.35426 0.35490 0.36368 Eigenvalues --- 0.36377 0.36648 0.36672 0.36808 0.36833 Eigenvalues --- 0.62899 0.69769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.47867309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33913 -0.33913 Iteration 1 RMS(Cart)= 0.01065906 RMS(Int)= 0.00004069 Iteration 2 RMS(Cart)= 0.00005629 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 5.11D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85033 -0.00036 -0.00209 -0.00049 -0.00257 2.84776 R2 2.52899 -0.00015 -0.00126 0.00065 -0.00061 2.52839 R3 2.06311 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R4 2.94203 -0.00027 -0.00168 -0.00040 -0.00208 2.93995 R5 2.07562 -0.00001 0.00057 -0.00015 0.00042 2.07605 R6 2.07797 0.00014 0.00063 0.00041 0.00104 2.07902 R7 2.85033 -0.00036 -0.00209 -0.00049 -0.00257 2.84776 R8 2.07562 -0.00001 0.00057 -0.00015 0.00042 2.07605 R9 2.07797 0.00014 0.00063 0.00041 0.00104 2.07902 R10 2.52899 -0.00015 -0.00126 0.00065 -0.00061 2.52839 R11 2.06311 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R12 2.05278 -0.00018 -0.00022 -0.00038 -0.00061 2.05217 R13 2.05610 -0.00015 -0.00004 -0.00037 -0.00041 2.05569 R14 2.05278 -0.00018 -0.00022 -0.00038 -0.00061 2.05217 R15 2.05610 -0.00015 -0.00004 -0.00037 -0.00041 2.05569 A1 2.18412 0.00015 -0.00055 0.00124 0.00070 2.18482 A2 2.01612 0.00008 0.00196 -0.00012 0.00184 2.01796 A3 2.08284 -0.00023 -0.00140 -0.00113 -0.00253 2.08031 A4 1.96234 0.00034 0.00026 0.00280 0.00305 1.96540 A5 1.91805 -0.00013 0.00090 -0.00113 -0.00023 1.91782 A6 1.91939 -0.00007 -0.00027 0.00033 0.00005 1.91945 A7 1.90948 -0.00004 -0.00002 0.00019 0.00016 1.90965 A8 1.88566 -0.00007 0.00029 -0.00019 0.00010 1.88576 A9 1.86617 -0.00006 -0.00125 -0.00223 -0.00348 1.86269 A10 1.96234 0.00034 0.00026 0.00280 0.00305 1.96540 A11 1.90948 -0.00004 -0.00002 0.00019 0.00016 1.90965 A12 1.88566 -0.00007 0.00029 -0.00019 0.00010 1.88576 A13 1.91805 -0.00013 0.00090 -0.00113 -0.00023 1.91782 A14 1.91939 -0.00007 -0.00027 0.00033 0.00005 1.91945 A15 1.86617 -0.00006 -0.00125 -0.00223 -0.00348 1.86269 A16 2.18412 0.00015 -0.00055 0.00124 0.00070 2.18482 A17 2.01612 0.00008 0.00196 -0.00012 0.00184 2.01796 A18 2.08284 -0.00023 -0.00140 -0.00113 -0.00253 2.08031 A19 2.13016 -0.00004 -0.00052 -0.00005 -0.00058 2.12958 A20 2.12437 -0.00006 -0.00066 -0.00016 -0.00083 2.12354 A21 2.02865 0.00010 0.00119 0.00023 0.00141 2.03006 A22 2.13016 -0.00004 -0.00052 -0.00005 -0.00058 2.12958 A23 2.12437 -0.00006 -0.00066 -0.00016 -0.00083 2.12354 A24 2.02865 0.00010 0.00119 0.00023 0.00141 2.03006 D1 -2.02871 -0.00009 -0.00569 -0.01426 -0.01995 -2.04867 D2 0.10268 0.00001 -0.00490 -0.01291 -0.01781 0.08487 D3 2.15251 -0.00018 -0.00604 -0.01612 -0.02215 2.13036 D4 1.09729 -0.00009 -0.00438 -0.01461 -0.01898 1.07830 D5 -3.05451 0.00001 -0.00359 -0.01325 -0.01684 -3.07134 D6 -1.00467 -0.00018 -0.00473 -0.01646 -0.02118 -1.02585 D7 3.12980 0.00001 0.00220 -0.00064 0.00155 3.13136 D8 -0.01775 0.00005 0.00134 0.00170 0.00304 -0.01470 D9 0.00435 0.00000 0.00081 -0.00030 0.00051 0.00487 D10 3.13999 0.00005 -0.00005 0.00205 0.00200 -3.14119 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00535 0.00005 0.00131 0.00059 0.00191 -1.00344 D13 1.02029 -0.00009 -0.00002 -0.00206 -0.00208 1.01820 D14 1.00535 -0.00005 -0.00131 -0.00059 -0.00191 1.00344 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11596 -0.00013 -0.00133 -0.00265 -0.00399 -1.11995 D17 -1.02029 0.00009 0.00002 0.00206 0.00208 -1.01820 D18 1.11596 0.00013 0.00133 0.00265 0.00399 1.11995 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.02871 0.00009 0.00569 0.01426 0.01995 2.04867 D21 -1.09729 0.00009 0.00438 0.01461 0.01898 -1.07830 D22 -0.10268 -0.00001 0.00490 0.01291 0.01781 -0.08487 D23 3.05451 -0.00001 0.00359 0.01325 0.01684 3.07134 D24 -2.15251 0.00018 0.00604 0.01612 0.02215 -2.13036 D25 1.00467 0.00018 0.00473 0.01646 0.02118 1.02585 D26 -3.12980 -0.00001 -0.00220 0.00064 -0.00155 -3.13136 D27 0.01775 -0.00005 -0.00134 -0.00170 -0.00304 0.01470 D28 -0.00435 0.00000 -0.00081 0.00030 -0.00051 -0.00487 D29 -3.13999 -0.00005 0.00005 -0.00205 -0.00200 3.14119 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.024642 0.001800 NO RMS Displacement 0.010654 0.001200 NO Predicted change in Energy=-1.569242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777885 1.253247 -1.265552 2 6 0 -0.029039 0.772435 -0.087143 3 6 0 0.029039 -0.772435 0.087143 4 6 0 -0.777885 -1.253247 1.265552 5 6 0 1.837383 2.067165 -1.193777 6 6 0 -1.837383 -2.067165 1.193777 7 1 0 0.457269 0.881277 -2.240534 8 1 0 0.326854 1.257278 0.832195 9 1 0 -1.083225 1.062138 -0.210156 10 1 0 -0.326854 -1.257278 -0.832195 11 1 0 1.083225 -1.062138 0.210156 12 1 0 -0.457269 -0.881277 2.240534 13 1 0 2.388208 2.374513 -2.077771 14 1 0 2.191721 2.460994 -0.243670 15 1 0 -2.388208 -2.374513 2.077771 16 1 0 -2.191721 -2.460994 0.243670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506969 0.000000 3 C 2.548322 1.555754 0.000000 4 C 3.887085 2.548322 1.506969 0.000000 5 C 1.337964 2.526756 3.601970 4.890099 0.000000 6 C 4.890099 3.601970 2.526756 1.337964 6.024699 7 H 1.091672 2.210303 2.887252 4.286542 2.099226 8 H 2.145691 1.098596 2.182551 2.776866 2.653709 9 H 2.148050 1.100168 2.165912 2.762599 3.241534 10 H 2.776866 2.182551 1.098596 2.145691 3.983288 11 H 2.762599 2.165912 1.100168 2.148050 3.511739 12 H 4.286542 2.887252 2.210303 1.091672 5.074764 13 H 2.123693 3.517433 4.489522 5.861962 1.085964 14 H 2.121750 2.794191 3.904061 4.989178 1.087823 15 H 5.861962 4.489522 3.517433 2.123693 6.948895 16 H 4.989178 3.904061 2.794191 2.121750 6.229298 6 7 8 9 10 6 C 0.000000 7 H 5.074764 0.000000 8 H 3.983288 3.098395 0.000000 9 H 3.511739 2.555048 1.764340 0.000000 10 H 2.653709 2.678000 3.085533 2.517681 0.000000 11 H 3.241534 3.189759 2.517681 3.063122 1.764340 12 H 2.099226 4.901322 2.678000 3.189759 3.098395 13 H 6.948895 2.446379 3.737017 4.154655 4.702438 14 H 6.229298 3.080795 2.466606 3.561347 4.529362 15 H 1.085964 6.111028 4.702438 4.329914 3.737017 16 H 1.087823 4.935503 4.529362 3.721180 2.466606 11 12 13 14 15 11 H 0.000000 12 H 2.555048 0.000000 13 H 4.329914 6.111028 0.000000 14 H 3.721180 4.935503 1.846622 0.000000 15 H 4.154655 2.446379 7.914286 7.053152 0.000000 16 H 3.561347 3.080795 7.053152 6.608935 1.846622 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777885 1.253247 -1.265552 2 6 0 -0.029039 0.772435 -0.087143 3 6 0 0.029039 -0.772435 0.087143 4 6 0 -0.777885 -1.253247 1.265552 5 6 0 1.837383 2.067165 -1.193777 6 6 0 -1.837383 -2.067165 1.193777 7 1 0 0.457269 0.881277 -2.240534 8 1 0 0.326854 1.257278 0.832195 9 1 0 -1.083225 1.062138 -0.210156 10 1 0 -0.326854 -1.257278 -0.832195 11 1 0 1.083225 -1.062138 0.210156 12 1 0 -0.457269 -0.881277 2.240534 13 1 0 2.388208 2.374513 -2.077771 14 1 0 2.191721 2.460994 -0.243670 15 1 0 -2.388208 -2.374513 2.077771 16 1 0 -2.191721 -2.460994 0.243670 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0667758 1.3312123 1.3118672 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0801877216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559695705 A.U. after 10 cycles Convg = 0.5657D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008874 -0.000113565 -0.000199039 2 6 -0.000225399 -0.000141565 0.000233616 3 6 0.000225399 0.000141565 -0.000233616 4 6 0.000008874 0.000113565 0.000199039 5 6 0.000174335 0.000236384 0.000072842 6 6 -0.000174335 -0.000236384 -0.000072842 7 1 -0.000040793 -0.000095147 0.000064393 8 1 0.000047817 -0.000035932 -0.000057516 9 1 0.000044762 0.000039025 0.000001375 10 1 -0.000047817 0.000035932 0.000057516 11 1 -0.000044762 -0.000039025 -0.000001375 12 1 0.000040793 0.000095147 -0.000064393 13 1 0.000005793 0.000049444 0.000013107 14 1 0.000058284 0.000021090 -0.000031951 15 1 -0.000005793 -0.000049444 -0.000013107 16 1 -0.000058284 -0.000021090 0.000031951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236384 RMS 0.000112246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000373145 RMS 0.000086011 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= -1.98D-05 DEPred=-1.57D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 6.91D-02 DXNew= 6.0694D-01 2.0716D-01 Trust test= 1.26D+00 RLast= 6.91D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00298 0.00649 0.01708 0.01710 Eigenvalues --- 0.03144 0.03198 0.03198 0.03232 0.04040 Eigenvalues --- 0.04060 0.05406 0.05441 0.09267 0.09311 Eigenvalues --- 0.12831 0.12929 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17072 0.21946 0.22000 Eigenvalues --- 0.22041 0.22453 0.27363 0.31464 0.33475 Eigenvalues --- 0.35253 0.35336 0.35426 0.35894 0.36368 Eigenvalues --- 0.36504 0.36648 0.36777 0.36808 0.37784 Eigenvalues --- 0.62899 0.71816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.10510482D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46323 -0.54890 0.08567 Iteration 1 RMS(Cart)= 0.00849260 RMS(Int)= 0.00002398 Iteration 2 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 3.04D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84776 0.00021 -0.00067 0.00041 -0.00026 2.84750 R2 2.52839 0.00037 0.00004 0.00034 0.00038 2.52877 R3 2.06296 -0.00001 -0.00010 0.00016 0.00005 2.06301 R4 2.93995 -0.00006 -0.00054 -0.00074 -0.00128 2.93867 R5 2.07605 -0.00005 0.00005 0.00008 0.00013 2.07618 R6 2.07902 -0.00003 0.00032 0.00001 0.00033 2.07935 R7 2.84776 0.00021 -0.00067 0.00041 -0.00026 2.84750 R8 2.07605 -0.00005 0.00005 0.00008 0.00013 2.07618 R9 2.07902 -0.00003 0.00032 0.00001 0.00033 2.07935 R10 2.52839 0.00037 0.00004 0.00034 0.00038 2.52877 R11 2.06296 -0.00001 -0.00010 0.00016 0.00005 2.06301 R12 2.05217 0.00001 -0.00022 0.00013 -0.00009 2.05208 R13 2.05569 -0.00001 -0.00018 0.00013 -0.00005 2.05564 R14 2.05217 0.00001 -0.00022 0.00013 -0.00009 2.05208 R15 2.05569 -0.00001 -0.00018 0.00013 -0.00005 2.05564 A1 2.18482 0.00008 0.00046 -0.00003 0.00043 2.18525 A2 2.01796 -0.00015 0.00036 -0.00058 -0.00022 2.01774 A3 2.08031 0.00007 -0.00082 0.00064 -0.00018 2.08013 A4 1.96540 0.00001 0.00135 -0.00070 0.00065 1.96604 A5 1.91782 -0.00004 -0.00033 0.00010 -0.00023 1.91759 A6 1.91945 -0.00002 0.00009 -0.00047 -0.00037 1.91907 A7 1.90965 0.00002 0.00008 0.00028 0.00036 1.91000 A8 1.88576 0.00000 -0.00003 0.00030 0.00027 1.88603 A9 1.86269 0.00001 -0.00130 0.00056 -0.00073 1.86196 A10 1.96540 0.00001 0.00135 -0.00070 0.00065 1.96604 A11 1.90965 0.00002 0.00008 0.00028 0.00036 1.91000 A12 1.88576 0.00000 -0.00003 0.00030 0.00027 1.88603 A13 1.91782 -0.00004 -0.00033 0.00010 -0.00023 1.91759 A14 1.91945 -0.00002 0.00009 -0.00047 -0.00037 1.91907 A15 1.86269 0.00001 -0.00130 0.00056 -0.00073 1.86196 A16 2.18482 0.00008 0.00046 -0.00003 0.00043 2.18525 A17 2.01796 -0.00015 0.00036 -0.00058 -0.00022 2.01774 A18 2.08031 0.00007 -0.00082 0.00064 -0.00018 2.08013 A19 2.12958 0.00000 -0.00014 -0.00017 -0.00031 2.12927 A20 2.12354 0.00007 -0.00021 0.00048 0.00027 2.12381 A21 2.03006 -0.00007 0.00035 -0.00032 0.00003 2.03009 A22 2.12958 0.00000 -0.00014 -0.00017 -0.00031 2.12927 A23 2.12354 0.00007 -0.00021 0.00048 0.00027 2.12381 A24 2.03006 -0.00007 0.00035 -0.00032 0.00003 2.03009 D1 -2.04867 -0.00006 -0.00781 -0.00863 -0.01643 -2.06510 D2 0.08487 -0.00005 -0.00701 -0.00868 -0.01570 0.06918 D3 2.13036 -0.00006 -0.00874 -0.00821 -0.01695 2.11341 D4 1.07830 -0.00004 -0.00769 -0.00607 -0.01376 1.06454 D5 -3.07134 -0.00002 -0.00689 -0.00613 -0.01302 -3.08436 D6 -1.02585 -0.00004 -0.00862 -0.00566 -0.01428 -1.04013 D7 3.13136 0.00004 0.00016 0.00315 0.00331 3.13467 D8 -0.01470 0.00002 0.00107 0.00149 0.00256 -0.01215 D9 0.00487 0.00001 0.00003 0.00052 0.00055 0.00542 D10 -3.14119 0.00000 0.00094 -0.00114 -0.00020 -3.14140 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00344 -0.00002 0.00055 -0.00015 0.00040 -1.00304 D13 1.01820 0.00001 -0.00096 0.00083 -0.00013 1.01807 D14 1.00344 0.00002 -0.00055 0.00015 -0.00040 1.00304 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11995 0.00003 -0.00151 0.00098 -0.00053 -1.12048 D17 -1.01820 -0.00001 0.00096 -0.00083 0.00013 -1.01807 D18 1.11995 -0.00003 0.00151 -0.00098 0.00053 1.12048 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.04867 0.00006 0.00781 0.00863 0.01643 2.06510 D21 -1.07830 0.00004 0.00769 0.00607 0.01376 -1.06454 D22 -0.08487 0.00005 0.00701 0.00868 0.01570 -0.06918 D23 3.07134 0.00002 0.00689 0.00613 0.01302 3.08436 D24 -2.13036 0.00006 0.00874 0.00821 0.01695 -2.11341 D25 1.02585 0.00004 0.00862 0.00566 0.01428 1.04013 D26 -3.13136 -0.00004 -0.00016 -0.00315 -0.00331 -3.13467 D27 0.01470 -0.00002 -0.00107 -0.00149 -0.00256 0.01215 D28 -0.00487 -0.00001 -0.00003 -0.00052 -0.00055 -0.00542 D29 3.14119 0.00000 -0.00094 0.00114 0.00020 3.14140 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.021545 0.001800 NO RMS Displacement 0.008489 0.001200 NO Predicted change in Energy=-4.300904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783402 1.251048 -1.264320 2 6 0 -0.023809 0.772471 -0.085370 3 6 0 0.023809 -0.772471 0.085370 4 6 0 -0.783402 -1.251048 1.264320 5 6 0 1.837833 2.072067 -1.195110 6 6 0 -1.837833 -2.072067 1.195110 7 1 0 0.466084 0.873062 -2.238097 8 1 0 0.337195 1.253195 0.834220 9 1 0 -1.076314 1.070175 -0.205196 10 1 0 -0.337195 -1.253195 -0.834220 11 1 0 1.076314 -1.070175 0.205196 12 1 0 -0.466084 -0.873062 2.238097 13 1 0 2.386891 2.379388 -2.080152 14 1 0 2.188983 2.472395 -0.246567 15 1 0 -2.386891 -2.379388 2.080152 16 1 0 -2.188983 -2.472395 0.246567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506833 0.000000 3 C 2.548191 1.555078 0.000000 4 C 3.887079 2.548191 1.506833 0.000000 5 C 1.338165 2.527089 3.608562 4.895178 0.000000 6 C 4.895178 3.608562 2.527089 1.338165 6.033036 7 H 1.091699 2.210056 2.881300 4.282521 2.099317 8 H 2.145455 1.098666 2.182272 2.777041 2.653422 9 H 2.147790 1.100342 2.165651 2.762852 3.236660 10 H 2.777041 2.182272 1.098666 2.145455 3.989782 11 H 2.762852 2.165651 1.100342 2.147790 3.523415 12 H 4.282521 2.881300 2.210056 1.091699 5.076291 13 H 2.123655 3.517500 4.495316 5.866543 1.085914 14 H 2.122066 2.795026 3.915012 4.998188 1.087797 15 H 5.866543 4.495316 3.517500 2.123655 6.956371 16 H 4.998188 3.915012 2.795026 2.122066 6.240658 6 7 8 9 10 6 C 0.000000 7 H 5.076291 0.000000 8 H 3.989782 3.098427 0.000000 9 H 3.523415 2.559401 1.764055 0.000000 10 H 2.653422 2.671535 3.085529 2.517939 0.000000 11 H 3.236660 3.180917 2.517939 3.063222 1.764055 12 H 2.099317 4.894303 2.671535 3.180917 3.098427 13 H 6.956371 2.446112 3.736727 4.150095 4.708360 14 H 6.240658 3.080980 2.466509 3.553884 4.539486 15 H 1.085914 6.112706 4.708360 4.340497 3.736727 16 H 1.087797 4.941156 4.539486 3.740578 2.466509 11 12 13 14 15 11 H 0.000000 12 H 2.559401 0.000000 13 H 4.340497 6.112706 0.000000 14 H 3.740578 4.941156 1.846578 0.000000 15 H 4.150095 2.446112 7.921053 7.063430 0.000000 16 H 3.553884 3.080980 7.063430 6.622742 1.846578 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783402 1.251048 -1.264320 2 6 0 -0.023809 0.772471 -0.085370 3 6 0 0.023809 -0.772471 0.085370 4 6 0 -0.783402 -1.251048 1.264320 5 6 0 1.837833 2.072067 -1.195110 6 6 0 -1.837833 -2.072067 1.195110 7 1 0 0.466084 0.873062 -2.238097 8 1 0 0.337195 1.253195 0.834220 9 1 0 -1.076314 1.070175 -0.205196 10 1 0 -0.337195 -1.253195 -0.834220 11 1 0 1.076314 -1.070175 0.205196 12 1 0 -0.466084 -0.873062 2.238097 13 1 0 2.386891 2.379388 -2.080152 14 1 0 2.188983 2.472395 -0.246567 15 1 0 -2.386891 -2.379388 2.080152 16 1 0 -2.188983 -2.472395 0.246567 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1725303 1.3287661 1.3087731 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0362107504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559701561 A.U. after 9 cycles Convg = 0.6663D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138781 0.000118281 -0.000269014 2 6 -0.000289411 0.000012741 0.000333191 3 6 0.000289411 -0.000012741 -0.000333191 4 6 -0.000138781 -0.000118281 0.000269014 5 6 -0.000038489 0.000061515 0.000066303 6 6 0.000038489 -0.000061515 -0.000066303 7 1 -0.000046101 -0.000074123 0.000062423 8 1 0.000040896 -0.000045675 -0.000072913 9 1 0.000078035 -0.000003243 -0.000043526 10 1 -0.000040896 0.000045675 0.000072913 11 1 -0.000078035 0.000003243 0.000043526 12 1 0.000046101 0.000074123 -0.000062423 13 1 0.000058690 0.000023132 -0.000004174 14 1 0.000048608 0.000012055 -0.000016104 15 1 -0.000058690 -0.000023132 0.000004174 16 1 -0.000048608 -0.000012055 0.000016104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333191 RMS 0.000119994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266533 RMS 0.000063493 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= -5.86D-06 DEPred=-4.30D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 5.27D-02 DXNew= 6.0694D-01 1.5805D-01 Trust test= 1.36D+00 RLast= 5.27D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00211 0.00230 0.00649 0.01708 0.01759 Eigenvalues --- 0.03146 0.03198 0.03198 0.03310 0.04034 Eigenvalues --- 0.04053 0.05404 0.05622 0.09240 0.09319 Eigenvalues --- 0.12836 0.12964 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16817 0.21945 0.22000 Eigenvalues --- 0.22034 0.22781 0.27614 0.31464 0.33771 Eigenvalues --- 0.35336 0.35360 0.35426 0.36139 0.36368 Eigenvalues --- 0.36564 0.36648 0.36808 0.37017 0.37784 Eigenvalues --- 0.62899 0.68452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.43722181D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43227 -0.42498 -0.09244 0.08515 Iteration 1 RMS(Cart)= 0.00399023 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 2.24D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84750 0.00027 0.00039 0.00040 0.00079 2.84829 R2 2.52877 0.00011 0.00048 -0.00037 0.00011 2.52887 R3 2.06301 -0.00001 -0.00001 0.00000 -0.00002 2.06299 R4 2.93867 0.00009 -0.00014 0.00007 -0.00007 2.93860 R5 2.07618 -0.00007 -0.00008 -0.00007 -0.00015 2.07602 R6 2.07935 -0.00007 -0.00001 -0.00011 -0.00011 2.07923 R7 2.84750 0.00027 0.00039 0.00040 0.00079 2.84829 R8 2.07618 -0.00007 -0.00008 -0.00007 -0.00015 2.07602 R9 2.07935 -0.00007 -0.00001 -0.00011 -0.00011 2.07923 R10 2.52877 0.00011 0.00048 -0.00037 0.00011 2.52887 R11 2.06301 -0.00001 -0.00001 0.00000 -0.00002 2.06299 R12 2.05208 0.00004 0.00001 0.00009 0.00011 2.05219 R13 2.05564 0.00000 -0.00001 0.00001 -0.00001 2.05563 R14 2.05208 0.00004 0.00001 0.00009 0.00011 2.05219 R15 2.05564 0.00000 -0.00001 0.00001 -0.00001 2.05563 A1 2.18525 0.00003 0.00033 -0.00013 0.00019 2.18544 A2 2.01774 -0.00012 -0.00057 -0.00016 -0.00074 2.01701 A3 2.08013 0.00009 0.00025 0.00029 0.00054 2.08067 A4 1.96604 0.00000 0.00024 -0.00024 0.00000 1.96604 A5 1.91759 -0.00002 -0.00033 0.00007 -0.00026 1.91733 A6 1.91907 -0.00003 -0.00009 -0.00053 -0.00062 1.91845 A7 1.91000 0.00001 0.00016 0.00005 0.00021 1.91021 A8 1.88603 0.00002 0.00005 0.00027 0.00032 1.88635 A9 1.86196 0.00003 -0.00003 0.00042 0.00039 1.86235 A10 1.96604 0.00000 0.00024 -0.00024 0.00000 1.96604 A11 1.91000 0.00001 0.00016 0.00005 0.00021 1.91021 A12 1.88603 0.00002 0.00005 0.00027 0.00032 1.88635 A13 1.91759 -0.00002 -0.00033 0.00007 -0.00026 1.91733 A14 1.91907 -0.00003 -0.00009 -0.00053 -0.00062 1.91845 A15 1.86196 0.00003 -0.00003 0.00042 0.00039 1.86235 A16 2.18525 0.00003 0.00033 -0.00013 0.00019 2.18544 A17 2.01774 -0.00012 -0.00057 -0.00016 -0.00074 2.01701 A18 2.08013 0.00009 0.00025 0.00029 0.00054 2.08067 A19 2.12927 0.00002 0.00000 0.00005 0.00005 2.12932 A20 2.12381 0.00004 0.00028 0.00003 0.00031 2.12412 A21 2.03009 -0.00006 -0.00027 -0.00008 -0.00035 2.02974 A22 2.12927 0.00002 0.00000 0.00005 0.00005 2.12932 A23 2.12381 0.00004 0.00028 0.00003 0.00031 2.12412 A24 2.03009 -0.00006 -0.00027 -0.00008 -0.00035 2.02974 D1 -2.06510 -0.00001 -0.00582 -0.00146 -0.00728 -2.07238 D2 0.06918 -0.00001 -0.00569 -0.00152 -0.00720 0.06198 D3 2.11341 -0.00001 -0.00597 -0.00127 -0.00725 2.10617 D4 1.06454 -0.00002 -0.00499 -0.00247 -0.00746 1.05708 D5 -3.08436 -0.00003 -0.00485 -0.00253 -0.00738 -3.09174 D6 -1.04013 -0.00002 -0.00514 -0.00228 -0.00742 -1.04755 D7 3.13467 -0.00002 0.00089 -0.00113 -0.00024 3.13443 D8 -0.01215 0.00001 0.00079 0.00011 0.00090 -0.01125 D9 0.00542 -0.00001 0.00004 -0.00009 -0.00005 0.00537 D10 -3.14140 0.00002 -0.00006 0.00115 0.00109 -3.14031 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00304 -0.00002 -0.00014 -0.00005 -0.00019 -1.00323 D13 1.01807 0.00003 -0.00007 0.00063 0.00057 1.01864 D14 1.00304 0.00002 0.00014 0.00005 0.00019 1.00323 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.12048 0.00005 0.00008 0.00068 0.00076 -1.11972 D17 -1.01807 -0.00003 0.00007 -0.00063 -0.00057 -1.01864 D18 1.12048 -0.00005 -0.00008 -0.00068 -0.00076 1.11972 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.06510 0.00001 0.00582 0.00146 0.00728 2.07238 D21 -1.06454 0.00002 0.00499 0.00247 0.00746 -1.05708 D22 -0.06918 0.00001 0.00569 0.00152 0.00720 -0.06198 D23 3.08436 0.00003 0.00485 0.00253 0.00738 3.09174 D24 -2.11341 0.00001 0.00597 0.00127 0.00725 -2.10617 D25 1.04013 0.00002 0.00514 0.00228 0.00742 1.04755 D26 -3.13467 0.00002 -0.00089 0.00113 0.00024 -3.13443 D27 0.01215 -0.00001 -0.00079 -0.00011 -0.00090 0.01125 D28 -0.00542 0.00001 -0.00004 0.00009 0.00005 -0.00537 D29 3.14140 -0.00002 0.00006 -0.00115 -0.00109 3.14031 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010640 0.001800 NO RMS Displacement 0.003990 0.001200 NO Predicted change in Energy=-1.123030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785679 1.250677 -1.263849 2 6 0 -0.021647 0.772642 -0.084223 3 6 0 0.021647 -0.772642 0.084223 4 6 0 -0.785679 -1.250677 1.263849 5 6 0 1.837844 2.074789 -1.195837 6 6 0 -1.837844 -2.074789 1.195837 7 1 0 0.469925 0.868878 -2.236636 8 1 0 0.342070 1.251141 0.835362 9 1 0 -1.073221 1.073865 -0.202871 10 1 0 -0.342070 -1.251141 -0.835362 11 1 0 1.073221 -1.073865 0.202871 12 1 0 -0.469925 -0.868878 2.236636 13 1 0 2.387030 2.381204 -2.081183 14 1 0 2.187814 2.478025 -0.248096 15 1 0 -2.387030 -2.381204 2.081183 16 1 0 -2.187814 -2.478025 0.248096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507253 0.000000 3 C 2.548502 1.555040 0.000000 4 C 3.887826 2.548502 1.507253 0.000000 5 C 1.338222 2.527644 3.611785 4.898128 0.000000 6 C 4.898128 3.611785 2.527644 1.338222 6.037366 7 H 1.091690 2.209929 2.877833 4.280473 2.099687 8 H 2.145571 1.098584 2.182333 2.777501 2.653584 9 H 2.147660 1.100282 2.165813 2.763593 3.234522 10 H 2.777501 2.182333 1.098584 2.145571 3.992966 11 H 2.763593 2.165813 1.100282 2.147660 3.529172 12 H 4.280473 2.877833 2.209929 1.091690 5.076696 13 H 2.123782 3.518102 4.497861 5.869061 1.085970 14 H 2.122291 2.795873 3.920402 5.003085 1.087792 15 H 5.869061 4.497861 3.518102 2.123782 6.960194 16 H 5.003085 3.920402 2.795873 2.122291 6.246518 6 7 8 9 10 6 C 0.000000 7 H 5.076696 0.000000 8 H 3.992966 3.098329 0.000000 9 H 3.529172 2.561156 1.764201 0.000000 10 H 2.653584 2.667843 3.085576 2.517991 0.000000 11 H 3.234522 3.176383 2.517991 3.063427 1.764201 12 H 2.099687 4.890120 2.667843 3.176383 3.098329 13 H 6.960194 2.446750 3.736995 4.148557 4.711049 14 H 6.246518 3.081362 2.466961 3.550784 4.544434 15 H 1.085970 6.113001 4.711049 4.345169 3.736995 16 H 1.087792 4.943605 4.544434 3.749882 2.466961 11 12 13 14 15 11 H 0.000000 12 H 2.561156 0.000000 13 H 4.345169 6.113001 0.000000 14 H 3.749882 4.943605 1.846420 0.000000 15 H 4.148557 2.446750 7.924485 7.068723 0.000000 16 H 3.550784 3.081362 7.068723 6.629839 1.846420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785679 1.250677 -1.263849 2 6 0 -0.021647 0.772642 -0.084223 3 6 0 0.021647 -0.772642 0.084223 4 6 0 -0.785679 -1.250677 1.263849 5 6 0 1.837844 2.074789 -1.195837 6 6 0 -1.837844 -2.074789 1.195837 7 1 0 0.469925 0.868878 -2.236636 8 1 0 0.342070 1.251141 0.835362 9 1 0 -1.073221 1.073865 -0.202871 10 1 0 -0.342070 -1.251141 -0.835362 11 1 0 1.073221 -1.073865 0.202871 12 1 0 -0.469925 -0.868878 2.236636 13 1 0 2.387030 2.381204 -2.081183 14 1 0 2.187814 2.478025 -0.248096 15 1 0 -2.387030 -2.381204 2.081183 16 1 0 -2.187814 -2.478025 0.248096 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2153773 1.3273816 1.3071100 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9964554733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4908306. SCF Done: E(RB3LYP) = -234.559702958 A.U. after 8 cycles Convg = 0.3775D-08 -V/T = 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100444 0.000024659 -0.000072124 2 6 -0.000108179 0.000019718 0.000109583 3 6 0.000108179 -0.000019718 -0.000109583 4 6 -0.000100444 -0.000024659 0.000072124 5 6 -0.000026800 -0.000036556 0.000017352 6 6 0.000026800 0.000036556 -0.000017352 7 1 -0.000027560 -0.000002041 0.000019521 8 1 0.000011470 -0.000016102 -0.000024062 9 1 0.000016791 -0.000012892 -0.000005868 10 1 -0.000011470 0.000016102 0.000024062 11 1 -0.000016791 0.000012892 0.000005868 12 1 0.000027560 0.000002041 -0.000019521 13 1 0.000008902 0.000023247 0.000004637 14 1 0.000004361 0.000013576 -0.000000487 15 1 -0.000008902 -0.000023247 -0.000004637 16 1 -0.000004361 -0.000013576 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109583 RMS 0.000043683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072727 RMS 0.000018162 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= -1.40D-06 DEPred=-1.12D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 6.0694D-01 7.6838D-02 Trust test= 1.24D+00 RLast= 2.56D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00649 0.01709 0.01790 Eigenvalues --- 0.03152 0.03198 0.03198 0.03394 0.04035 Eigenvalues --- 0.04063 0.05189 0.05403 0.09264 0.09320 Eigenvalues --- 0.12836 0.13005 0.14889 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16034 0.21930 0.21946 Eigenvalues --- 0.22000 0.22903 0.27645 0.29809 0.31464 Eigenvalues --- 0.35044 0.35336 0.35426 0.35493 0.36368 Eigenvalues --- 0.36452 0.36648 0.36724 0.36808 0.37839 Eigenvalues --- 0.62899 0.69373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.53327628D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06740 0.02901 -0.19507 0.10675 -0.00810 Iteration 1 RMS(Cart)= 0.00020939 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84829 0.00007 0.00023 0.00009 0.00032 2.84862 R2 2.52887 -0.00001 0.00007 -0.00012 -0.00004 2.52883 R3 2.06299 -0.00001 0.00002 -0.00005 -0.00002 2.06297 R4 2.93860 0.00000 0.00004 0.00000 0.00003 2.93863 R5 2.07602 -0.00002 -0.00003 -0.00007 -0.00010 2.07593 R6 2.07923 -0.00002 -0.00006 -0.00002 -0.00008 2.07915 R7 2.84829 0.00007 0.00023 0.00009 0.00032 2.84862 R8 2.07602 -0.00002 -0.00003 -0.00007 -0.00010 2.07593 R9 2.07923 -0.00002 -0.00006 -0.00002 -0.00008 2.07915 R10 2.52887 -0.00001 0.00007 -0.00012 -0.00004 2.52883 R11 2.06299 -0.00001 0.00002 -0.00005 -0.00002 2.06297 R12 2.05219 0.00001 0.00005 -0.00001 0.00004 2.05222 R13 2.05563 0.00000 0.00003 -0.00003 0.00000 2.05563 R14 2.05219 0.00001 0.00005 -0.00001 0.00004 2.05222 R15 2.05563 0.00000 0.00003 -0.00003 0.00000 2.05563 A1 2.18544 0.00000 -0.00003 0.00003 0.00000 2.18544 A2 2.01701 -0.00003 -0.00021 -0.00006 -0.00027 2.01674 A3 2.08067 0.00003 0.00023 0.00004 0.00027 2.08094 A4 1.96604 -0.00003 -0.00023 0.00002 -0.00021 1.96582 A5 1.91733 0.00000 0.00000 -0.00010 -0.00010 1.91723 A6 1.91845 0.00001 -0.00009 0.00009 0.00000 1.91845 A7 1.91021 0.00001 0.00003 -0.00002 0.00001 1.91023 A8 1.88635 0.00000 0.00004 0.00001 0.00005 1.88640 A9 1.86235 0.00001 0.00027 0.00000 0.00027 1.86263 A10 1.96604 -0.00003 -0.00023 0.00002 -0.00021 1.96582 A11 1.91021 0.00001 0.00003 -0.00002 0.00001 1.91023 A12 1.88635 0.00000 0.00004 0.00001 0.00005 1.88640 A13 1.91733 0.00000 0.00000 -0.00010 -0.00010 1.91723 A14 1.91845 0.00001 -0.00009 0.00009 0.00000 1.91845 A15 1.86235 0.00001 0.00027 0.00000 0.00027 1.86263 A16 2.18544 0.00000 -0.00003 0.00003 0.00000 2.18544 A17 2.01701 -0.00003 -0.00021 -0.00006 -0.00027 2.01674 A18 2.08067 0.00003 0.00023 0.00004 0.00027 2.08094 A19 2.12932 0.00001 0.00002 0.00009 0.00011 2.12943 A20 2.12412 0.00001 0.00011 -0.00006 0.00005 2.12417 A21 2.02974 -0.00002 -0.00013 -0.00003 -0.00016 2.02958 A22 2.12932 0.00001 0.00002 0.00009 0.00011 2.12943 A23 2.12412 0.00001 0.00011 -0.00006 0.00005 2.12417 A24 2.02974 -0.00002 -0.00013 -0.00003 -0.00016 2.02958 D1 -2.07238 0.00000 -0.00024 -0.00010 -0.00034 -2.07272 D2 0.06198 -0.00001 -0.00036 -0.00018 -0.00054 0.06144 D3 2.10617 0.00000 -0.00008 -0.00018 -0.00026 2.10591 D4 1.05708 0.00000 -0.00006 0.00007 0.00001 1.05710 D5 -3.09174 0.00000 -0.00018 -0.00001 -0.00019 -3.09193 D6 -1.04755 0.00001 0.00010 -0.00001 0.00009 -1.04746 D7 3.13443 0.00001 0.00020 0.00016 0.00036 3.13479 D8 -0.01125 0.00000 0.00004 -0.00005 -0.00001 -0.01126 D9 0.00537 0.00000 0.00002 -0.00001 0.00001 0.00538 D10 -3.14031 -0.00001 -0.00014 -0.00023 -0.00037 -3.14068 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00323 -0.00001 -0.00013 -0.00013 -0.00026 -1.00349 D13 1.01864 0.00000 0.00023 -0.00013 0.00010 1.01874 D14 1.00323 0.00001 0.00013 0.00013 0.00026 1.00349 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11972 0.00001 0.00036 0.00000 0.00036 -1.11936 D17 -1.01864 0.00000 -0.00023 0.00013 -0.00010 -1.01874 D18 1.11972 -0.00001 -0.00036 0.00000 -0.00036 1.11936 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.07238 0.00000 0.00024 0.00010 0.00034 2.07272 D21 -1.05708 0.00000 0.00006 -0.00007 -0.00001 -1.05710 D22 -0.06198 0.00001 0.00036 0.00018 0.00054 -0.06144 D23 3.09174 0.00000 0.00018 0.00001 0.00019 3.09193 D24 -2.10617 0.00000 0.00008 0.00018 0.00026 -2.10591 D25 1.04755 -0.00001 -0.00010 0.00001 -0.00009 1.04746 D26 -3.13443 -0.00001 -0.00020 -0.00016 -0.00036 -3.13479 D27 0.01125 0.00000 -0.00004 0.00005 0.00001 0.01126 D28 -0.00537 0.00000 -0.00002 0.00001 -0.00001 -0.00538 D29 3.14031 0.00001 0.00014 0.00023 0.00037 3.14068 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-8.106583D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3382 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.555 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0986 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5073 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.0986 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1003 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3382 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,13) 1.086 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,15) 1.086 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.2167 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.566 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.2137 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6457 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.8548 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.9191 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.4472 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.0798 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.705 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6457 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.4472 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.0798 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.8548 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.9191 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.705 -DE/DX = 0.0 ! ! A16 A(3,4,6) 125.2167 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.566 -DE/DX = 0.0 ! ! A18 A(6,4,12) 119.2137 -DE/DX = 0.0 ! ! A19 A(1,5,13) 122.0012 -DE/DX = 0.0 ! ! A20 A(1,5,14) 121.7029 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2955 -DE/DX = 0.0 ! ! A22 A(4,6,15) 122.0012 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.7029 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2955 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -118.7388 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 3.5509 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 120.6745 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 60.5664 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -177.1439 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -60.0203 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) 179.5897 -DE/DX = 0.0 ! ! D8 D(2,1,5,14) -0.6444 -DE/DX = 0.0 ! ! D9 D(7,1,5,13) 0.3078 -DE/DX = 0.0 ! ! D10 D(7,1,5,14) -179.9263 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -57.4809 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) 58.3638 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 57.4809 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -64.1553 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -58.3638 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 64.1553 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 118.7388 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) -60.5664 -DE/DX = 0.0 ! ! D22 D(10,3,4,6) -3.5509 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) 177.1439 -DE/DX = 0.0 ! ! D24 D(11,3,4,6) -120.6745 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 60.0203 -DE/DX = 0.0 ! ! D26 D(3,4,6,15) -179.5897 -DE/DX = 0.0 ! ! D27 D(3,4,6,16) 0.6444 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) -0.3078 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) 179.9263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785679 1.250677 -1.263849 2 6 0 -0.021647 0.772642 -0.084223 3 6 0 0.021647 -0.772642 0.084223 4 6 0 -0.785679 -1.250677 1.263849 5 6 0 1.837844 2.074789 -1.195837 6 6 0 -1.837844 -2.074789 1.195837 7 1 0 0.469925 0.868878 -2.236636 8 1 0 0.342070 1.251141 0.835362 9 1 0 -1.073221 1.073865 -0.202871 10 1 0 -0.342070 -1.251141 -0.835362 11 1 0 1.073221 -1.073865 0.202871 12 1 0 -0.469925 -0.868878 2.236636 13 1 0 2.387030 2.381204 -2.081183 14 1 0 2.187814 2.478025 -0.248096 15 1 0 -2.387030 -2.381204 2.081183 16 1 0 -2.187814 -2.478025 0.248096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507253 0.000000 3 C 2.548502 1.555040 0.000000 4 C 3.887826 2.548502 1.507253 0.000000 5 C 1.338222 2.527644 3.611785 4.898128 0.000000 6 C 4.898128 3.611785 2.527644 1.338222 6.037366 7 H 1.091690 2.209929 2.877833 4.280473 2.099687 8 H 2.145571 1.098584 2.182333 2.777501 2.653584 9 H 2.147660 1.100282 2.165813 2.763593 3.234522 10 H 2.777501 2.182333 1.098584 2.145571 3.992966 11 H 2.763593 2.165813 1.100282 2.147660 3.529172 12 H 4.280473 2.877833 2.209929 1.091690 5.076696 13 H 2.123782 3.518102 4.497861 5.869061 1.085970 14 H 2.122291 2.795873 3.920402 5.003085 1.087792 15 H 5.869061 4.497861 3.518102 2.123782 6.960194 16 H 5.003085 3.920402 2.795873 2.122291 6.246518 6 7 8 9 10 6 C 0.000000 7 H 5.076696 0.000000 8 H 3.992966 3.098329 0.000000 9 H 3.529172 2.561156 1.764201 0.000000 10 H 2.653584 2.667843 3.085576 2.517991 0.000000 11 H 3.234522 3.176383 2.517991 3.063427 1.764201 12 H 2.099687 4.890120 2.667843 3.176383 3.098329 13 H 6.960194 2.446750 3.736995 4.148557 4.711049 14 H 6.246518 3.081362 2.466961 3.550784 4.544434 15 H 1.085970 6.113001 4.711049 4.345169 3.736995 16 H 1.087792 4.943605 4.544434 3.749882 2.466961 11 12 13 14 15 11 H 0.000000 12 H 2.561156 0.000000 13 H 4.345169 6.113001 0.000000 14 H 3.749882 4.943605 1.846420 0.000000 15 H 4.148557 2.446750 7.924485 7.068723 0.000000 16 H 3.550784 3.081362 7.068723 6.629839 1.846420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785679 1.250677 -1.263849 2 6 0 -0.021647 0.772642 -0.084223 3 6 0 0.021647 -0.772642 0.084223 4 6 0 -0.785679 -1.250677 1.263849 5 6 0 1.837844 2.074789 -1.195837 6 6 0 -1.837844 -2.074789 1.195837 7 1 0 0.469925 0.868878 -2.236636 8 1 0 0.342070 1.251141 0.835362 9 1 0 -1.073221 1.073865 -0.202871 10 1 0 -0.342070 -1.251141 -0.835362 11 1 0 1.073221 -1.073865 0.202871 12 1 0 -0.469925 -0.868878 2.236636 13 1 0 2.387030 2.381204 -2.081183 14 1 0 2.187814 2.478025 -0.248096 15 1 0 -2.387030 -2.381204 2.081183 16 1 0 -2.187814 -2.478025 0.248096 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2153773 1.3273816 1.3071100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63349 Alpha occ. eigenvalues -- -0.55828 -0.54957 -0.47721 -0.46109 -0.44233 Alpha occ. eigenvalues -- -0.40360 -0.40283 -0.38156 -0.35141 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26067 -0.24745 Alpha virt. eigenvalues -- 0.01852 0.02600 0.10947 0.11310 0.12773 Alpha virt. eigenvalues -- 0.14645 0.15078 0.15755 0.18696 0.18725 Alpha virt. eigenvalues -- 0.19155 0.20509 0.24126 0.29709 0.31281 Alpha virt. eigenvalues -- 0.37513 0.37802 0.51112 0.53616 0.54640 Alpha virt. eigenvalues -- 0.55111 0.56901 0.59159 0.62543 0.62963 Alpha virt. eigenvalues -- 0.66084 0.67257 0.70884 0.71127 0.71903 Alpha virt. eigenvalues -- 0.76221 0.79263 0.81433 0.85459 0.87027 Alpha virt. eigenvalues -- 0.90301 0.90665 0.94141 0.95225 0.96390 Alpha virt. eigenvalues -- 0.96972 0.99068 1.00335 1.03514 1.14086 Alpha virt. eigenvalues -- 1.22049 1.23461 1.36524 1.37203 1.41502 Alpha virt. eigenvalues -- 1.61962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860341 0.346887 -0.043416 0.004859 0.648064 -0.000072 2 C 0.346887 5.139062 0.303411 -0.043416 -0.038250 -0.001169 3 C -0.043416 0.303411 5.139062 0.346887 -0.001169 -0.038250 4 C 0.004859 -0.043416 0.346887 4.860341 -0.000072 0.648064 5 C 0.648064 -0.038250 -0.001169 -0.000072 4.999660 0.000000 6 C -0.000072 -0.001169 -0.038250 0.648064 0.000000 4.999660 7 H 0.370681 -0.053845 -0.002134 0.000059 -0.045473 0.000001 8 H -0.044640 0.374503 -0.041861 -0.001580 -0.005180 0.000086 9 H -0.036522 0.366595 -0.046745 0.000635 0.000864 0.001686 10 H -0.001580 -0.041861 0.374503 -0.044640 0.000086 -0.005180 11 H 0.000635 -0.046745 0.366595 -0.036522 0.001686 0.000864 12 H 0.000059 -0.002134 -0.053845 0.370681 0.000001 -0.045473 13 H -0.026331 0.004762 -0.000107 0.000002 0.365962 0.000000 14 H -0.040193 -0.011370 0.000190 -0.000004 0.374880 0.000000 15 H 0.000002 -0.000107 0.004762 -0.026331 0.000000 0.365962 16 H -0.000004 0.000190 -0.011370 -0.040193 0.000000 0.374880 7 8 9 10 11 12 1 C 0.370681 -0.044640 -0.036522 -0.001580 0.000635 0.000059 2 C -0.053845 0.374503 0.366595 -0.041861 -0.046745 -0.002134 3 C -0.002134 -0.041861 -0.046745 0.374503 0.366595 -0.053845 4 C 0.000059 -0.001580 0.000635 -0.044640 -0.036522 0.370681 5 C -0.045473 -0.005180 0.000864 0.000086 0.001686 0.000001 6 C 0.000001 0.000086 0.001686 -0.005180 0.000864 -0.045473 7 H 0.609010 0.005019 -0.002147 0.003888 -0.000237 0.000004 8 H 0.005019 0.608861 -0.036586 0.005278 -0.004792 0.003888 9 H -0.002147 -0.036586 0.606981 -0.004792 0.006208 -0.000237 10 H 0.003888 0.005278 -0.004792 0.608861 -0.036586 0.005019 11 H -0.000237 -0.004792 0.006208 -0.036586 0.606981 -0.002147 12 H 0.000004 0.003888 -0.000237 0.005019 -0.002147 0.609010 13 H -0.007379 0.000114 -0.000208 0.000008 -0.000053 0.000000 14 H 0.005559 0.006147 0.000182 0.000016 0.000071 -0.000001 15 H 0.000000 0.000008 -0.000053 0.000114 -0.000208 -0.007379 16 H -0.000001 0.000016 0.000071 0.006147 0.000182 0.005559 13 14 15 16 1 C -0.026331 -0.040193 0.000002 -0.000004 2 C 0.004762 -0.011370 -0.000107 0.000190 3 C -0.000107 0.000190 0.004762 -0.011370 4 C 0.000002 -0.000004 -0.026331 -0.040193 5 C 0.365962 0.374880 0.000000 0.000000 6 C 0.000000 0.000000 0.365962 0.374880 7 H -0.007379 0.005559 0.000000 -0.000001 8 H 0.000114 0.006147 0.000008 0.000016 9 H -0.000208 0.000182 -0.000053 0.000071 10 H 0.000008 0.000016 0.000114 0.006147 11 H -0.000053 0.000071 -0.000208 0.000182 12 H 0.000000 -0.000001 -0.007379 0.005559 13 H 0.581270 -0.041575 0.000000 0.000000 14 H -0.041575 0.585071 0.000000 0.000000 15 H 0.000000 0.000000 0.581270 -0.041575 16 H 0.000000 0.000000 -0.041575 0.585071 Mulliken atomic charges: 1 1 C -0.038770 2 C -0.296513 3 C -0.296513 4 C -0.038770 5 C -0.301059 6 C -0.301059 7 H 0.116993 8 H 0.130718 9 H 0.144068 10 H 0.130718 11 H 0.144068 12 H 0.116993 13 H 0.123535 14 H 0.121027 15 H 0.123535 16 H 0.121027 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078223 2 C -0.021727 3 C -0.021727 4 C 0.078223 5 C -0.056496 6 C -0.056496 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 931.1457 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= -38.6532 YY= -40.2778 ZZ= -36.4059 XY= 1.5379 XZ= 0.3668 YZ= 0.9573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2076 YY= -1.8322 ZZ= 2.0397 XY= 1.5379 XZ= 0.3668 YZ= 0.9573 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= -400.8874 YYYY= -610.9110 ZZZZ= -296.9946 XXXY= -184.2403 XXXZ= 124.8065 YYYX= -186.4904 YYYZ= 172.7876 ZZZX= 115.2242 ZZZY= 149.1063 XXYY= -142.5998 XXZZ= -111.2140 YYZZ= -149.0095 XXYZ= 43.7970 YYXZ= 36.8833 ZZXY= -54.9223 N-N= 2.109964554733D+02 E-N=-9.647324635817D+02 KE= 2.331488465871D+02 Symmetry AG KE= 1.181511673468D+02 Symmetry AU KE= 1.149976792404D+02 1|1|UNPC-CHWS-LAP18|FOpt|RB3LYP|6-31G|C6H10|DM108|10-Dec-2010|0||# opt rb3lyp/6-31g scrf=check guess=tcheck geom=connectivity||[No Title]||0 ,1|C,0.7856787192,1.2506772256,-1.2638488193|C,-0.0216468686,0.7726417 055,-0.0842225747|C,0.0216468686,-0.7726417055,0.0842225747|C,-0.78567 87192,-1.2506772256,1.2638488193|C,1.8378439714,2.0747893487,-1.195837 4679|C,-1.8378439714,-2.0747893487,1.1958374679|H,0.469924995,0.868877 6002,-2.2366359845|H,0.3420700029,1.2511409679,0.8353617212|H,-1.07322 11505,1.0738647668,-0.2028713772|H,-0.3420700029,-1.2511409679,-0.8353 617212|H,1.0732211505,-1.0738647668,0.2028713772|H,-0.469924995,-0.868 8776002,2.2366359845|H,2.3870295203,2.3812041096,-2.0811825809|H,2.187 814378,2.4780251681,-0.24809615|H,-2.3870295203,-2.3812041096,2.081182 5809|H,-2.187814378,-2.4780251681,0.24809615||Version=IA32W-G09RevB.01 |State=1-AG|HF=-234.559703|RMSD=3.775e-009|RMSF=4.368e-005|Dipole=0.,0 .,0.|Quadrupole=-0.1543139,-1.3621609,1.5164749,1.1434079,0.2726827,0. 7117103|PG=CI [X(C6H10)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 10 15:37:04 2010.