Entering Link 1 = C:\G09W\l1.exe PID= 2160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\app\6-31G(d )\anti2_ahl10_6-31G.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- anti2_ahl10_6-31G ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54392 -0.16943 -0.52776 C 0.54392 0.16943 0.52776 C 1.87017 -0.45429 0.16916 C 2.95606 0.21907 -0.14665 C -2.95606 -0.21907 0.14665 C -1.87017 0.45429 -0.16916 H -0.20985 0.19891 -1.49266 H 0.6493 1.24637 0.60372 H 1.89032 -1.53103 0.16487 H 3.87267 -0.27433 -0.40837 H -3.87267 0.27433 0.40837 H -1.89032 1.53103 -0.16487 H 0.20985 -0.19891 1.49266 H -0.6493 -1.24637 -0.60372 H -2.97482 -1.29355 0.15292 H 2.97482 1.29355 -0.15292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 estimate D2E/DX2 ! ! R2 R(1,6) 1.5088 estimate D2E/DX2 ! ! R3 R(1,7) 1.0855 estimate D2E/DX2 ! ! R4 R(1,14) 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.5088 estimate D2E/DX2 ! ! R6 R(2,8) 1.0847 estimate D2E/DX2 ! ! R7 R(2,13) 1.0855 estimate D2E/DX2 ! ! R8 R(3,4) 1.3162 estimate D2E/DX2 ! ! R9 R(3,9) 1.0769 estimate D2E/DX2 ! ! R10 R(4,10) 1.0734 estimate D2E/DX2 ! ! R11 R(4,16) 1.0747 estimate D2E/DX2 ! ! R12 R(5,6) 1.3162 estimate D2E/DX2 ! ! R13 R(5,11) 1.0734 estimate D2E/DX2 ! ! R14 R(5,15) 1.0747 estimate D2E/DX2 ! ! R15 R(6,12) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3427 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3307 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4043 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.9689 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.9779 estimate D2E/DX2 ! ! A6 A(7,1,14) 107.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3427 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4043 estimate D2E/DX2 ! ! A9 A(1,2,13) 108.3307 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.9779 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.9689 estimate D2E/DX2 ! ! A12 A(8,2,13) 107.7302 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.8019 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.5122 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.6774 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8623 estimate D2E/DX2 ! ! A17 A(3,4,16) 121.8246 estimate D2E/DX2 ! ! A18 A(10,4,16) 116.3127 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8623 estimate D2E/DX2 ! ! A20 A(6,5,15) 121.8246 estimate D2E/DX2 ! ! A21 A(11,5,15) 116.3127 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.8019 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.5122 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.6774 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -58.2281 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 58.955 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -58.955 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 62.8169 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 58.2281 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -62.8169 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -114.6261 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 64.3041 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 125.2923 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -55.7775 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 6.8122 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -174.2576 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 114.6261 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -64.3041 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -6.8122 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 174.2576 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -125.2923 estimate D2E/DX2 ! ! D21 D(13,2,3,9) 55.7775 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.0888 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 1.1545 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.2001 estimate D2E/DX2 ! ! D25 D(9,3,4,16) -179.9568 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.0888 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.2001 estimate D2E/DX2 ! ! D28 D(15,5,6,1) -1.1545 estimate D2E/DX2 ! ! D29 D(15,5,6,12) 179.9568 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 -0.543920 -0.169428 -0.527757 2 6 0 0.543920 0.169428 0.527757 3 6 0 1.870168 -0.454291 0.169159 4 6 0 2.956062 0.219074 -0.146646 5 6 0 -2.956062 -0.219074 0.146647 6 6 0 -1.870168 0.454291 -0.169159 7 1 0 -0.209849 0.198908 -1.492657 8 1 0 0.649299 1.246365 0.603717 9 1 0 1.890325 -1.531032 0.164872 10 1 0 3.872670 -0.274326 -0.408369 11 1 0 -3.872670 0.274326 0.408369 12 1 0 -1.890325 1.531032 -0.164872 13 1 0 0.209849 -0.198908 1.492657 14 1 0 -0.649299 -1.246365 -0.603717 15 1 0 -2.974819 -1.293553 0.152921 16 1 0 2.974819 1.293553 -0.152921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553168 0.000000 3 C 2.528766 1.508824 0.000000 4 C 3.542041 2.505137 1.316176 0.000000 5 C 2.505137 3.542041 4.832011 5.935588 0.000000 6 C 1.508824 2.528766 3.863948 4.832011 1.316176 7 H 1.085499 2.156643 2.741308 3.440224 3.225478 8 H 2.169903 1.084743 2.138128 2.634298 3.918553 9 H 2.873891 2.199104 1.076939 2.072610 5.020860 10 H 4.419448 3.486234 2.091875 1.073365 6.851473 11 H 3.486234 4.419448 5.793815 6.851473 1.073365 12 H 2.199104 2.873891 4.265488 5.020860 2.072610 13 H 2.156643 1.085499 2.138580 3.225478 3.440224 14 H 1.084743 2.169903 2.751806 3.918553 2.634298 15 H 2.763376 3.829143 4.917166 6.128061 1.074661 16 H 3.829143 2.763376 2.092593 1.074661 6.128061 6 7 8 9 10 6 C 0.000000 7 H 2.138580 0.000000 8 H 2.751806 2.496013 0.000000 9 H 4.265488 3.186036 3.073543 0.000000 10 H 5.793815 4.250481 3.704988 2.416114 0.000000 11 H 2.091875 4.127450 4.629387 6.044064 7.807584 12 H 1.076939 2.522214 2.668605 4.876298 6.044064 13 H 2.741308 3.040806 1.752754 2.522214 4.127450 14 H 2.138128 1.752754 3.059078 2.668605 4.629387 15 H 2.092593 3.546889 4.448442 4.870950 6.945644 16 H 4.917166 3.624258 2.445969 3.042269 1.824729 11 12 13 14 15 11 H 0.000000 12 H 2.416114 0.000000 13 H 4.250481 3.186036 0.000000 14 H 3.704988 3.073543 2.496013 0.000000 15 H 1.824729 3.042269 3.624258 2.445969 0.000000 16 H 6.945644 4.870951 3.546889 4.448442 6.494986 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 -0.543920 -0.169428 -0.527757 2 6 0 0.543920 0.169428 0.527757 3 6 0 1.870168 -0.454291 0.169159 4 6 0 2.956062 0.219074 -0.146646 5 6 0 -2.956062 -0.219074 0.146646 6 6 0 -1.870168 0.454291 -0.169159 7 1 0 -0.209849 0.198908 -1.492657 8 1 0 0.649299 1.246365 0.603717 9 1 0 1.890325 -1.531032 0.164872 10 1 0 3.872670 -0.274326 -0.408369 11 1 0 -3.872670 0.274326 0.408369 12 1 0 -1.890325 1.531032 -0.164872 13 1 0 0.209849 -0.198908 1.492657 14 1 0 -0.649299 -1.246365 -0.603717 15 1 0 -2.974819 -1.293553 0.152921 16 1 0 2.974819 1.293553 -0.152921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982987 1.3639930 1.3467953 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951678196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609545849 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53211 0.54915 0.58112 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65291 0.67148 0.68469 0.69639 0.70096 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19756 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43402 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64068 2.79167 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33378 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051670 0.355103 -0.043176 -0.002439 -0.032594 0.389229 2 C 0.355103 5.051670 0.389229 -0.032594 -0.002439 -0.043176 3 C -0.043176 0.389229 4.758325 0.696086 -0.000024 0.004243 4 C -0.002439 -0.032594 0.696086 4.993767 -0.000002 -0.000024 5 C -0.032594 -0.002439 -0.000024 -0.000002 4.993767 0.696086 6 C 0.389229 -0.043176 0.004243 -0.000024 0.696086 4.758325 7 H 0.364655 -0.043131 0.000366 0.002034 0.001495 -0.031333 8 H -0.038286 0.369319 -0.037321 -0.007225 0.000078 -0.002156 9 H -0.001890 -0.057376 0.368943 -0.049090 0.000001 0.000007 10 H -0.000113 0.005341 -0.024946 0.366700 0.000000 0.000002 11 H 0.005341 -0.000113 0.000002 0.000000 0.366700 -0.024946 12 H -0.057376 -0.001890 0.000007 0.000001 -0.049090 0.368943 13 H -0.043131 0.364655 -0.031333 0.001495 0.002034 0.000366 14 H 0.369319 -0.038286 -0.002156 0.000078 -0.007225 -0.037321 15 H -0.013611 0.000233 -0.000013 0.000000 0.370525 -0.035493 16 H 0.000233 -0.013611 -0.035493 0.370525 0.000000 -0.000013 7 8 9 10 11 12 1 C 0.364655 -0.038286 -0.001890 -0.000113 0.005341 -0.057376 2 C -0.043131 0.369319 -0.057376 0.005341 -0.000113 -0.001890 3 C 0.000366 -0.037321 0.368943 -0.024946 0.000002 0.000007 4 C 0.002034 -0.007225 -0.049090 0.366700 0.000000 0.000001 5 C 0.001495 0.000078 0.000001 0.000000 0.366700 -0.049090 6 C -0.031333 -0.002156 0.000007 0.000002 -0.024946 0.368943 7 H 0.592130 -0.004709 -0.000183 -0.000066 -0.000224 -0.002380 8 H -0.004709 0.594811 0.005548 0.000047 0.000005 0.003950 9 H -0.000183 0.005548 0.610570 -0.008985 0.000000 0.000006 10 H -0.000066 0.000047 -0.008985 0.570556 0.000000 0.000000 11 H -0.000224 0.000005 0.000000 0.000000 0.570556 -0.008985 12 H -0.002380 0.003950 0.000006 0.000000 -0.008985 0.610570 13 H 0.006383 -0.035763 -0.002380 -0.000224 -0.000066 -0.000183 14 H -0.035763 0.005532 0.003950 0.000005 0.000047 0.005548 15 H 0.000174 0.000025 0.000000 0.000000 -0.045744 0.006650 16 H 0.000101 0.007238 0.006650 -0.045744 0.000000 0.000000 13 14 15 16 1 C -0.043131 0.369319 -0.013611 0.000233 2 C 0.364655 -0.038286 0.000233 -0.013611 3 C -0.031333 -0.002156 -0.000013 -0.035493 4 C 0.001495 0.000078 0.000000 0.370525 5 C 0.002034 -0.007225 0.370525 0.000000 6 C 0.000366 -0.037321 -0.035493 -0.000013 7 H 0.006383 -0.035763 0.000174 0.000101 8 H -0.035763 0.005532 0.000025 0.007238 9 H -0.002380 0.003950 0.000000 0.006650 10 H -0.000224 0.000005 0.000000 -0.045744 11 H -0.000066 0.000047 -0.045744 0.000000 12 H -0.000183 0.005548 0.006650 0.000000 13 H 0.592130 -0.004709 0.000101 0.000174 14 H -0.004709 0.594811 0.007238 0.000025 15 H 0.000101 0.007238 0.575943 0.000000 16 H 0.000174 0.000025 0.000000 0.575943 Mulliken atomic charges: 1 1 C -0.302931 2 C -0.302931 3 C -0.042741 4 C -0.339312 5 C -0.339312 6 C -0.042741 7 H 0.150453 8 H 0.138905 9 H 0.124229 10 H 0.137427 11 H 0.137427 12 H 0.124229 13 H 0.150453 14 H 0.138905 15 H 0.133970 16 H 0.133970 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013573 2 C -0.013573 3 C 0.081488 4 C -0.067915 5 C -0.067915 6 C 0.081488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1215 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= -38.4347 YY= -35.6250 ZZ= -40.3337 XY= -0.1189 XZ= -1.2055 YZ= -0.2582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3036 YY= 2.5061 ZZ= -2.2025 XY= -0.1189 XZ= -1.2055 YZ= -0.2582 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= -1014.8664 YYYY= -98.7775 ZZZZ= -86.3744 XXXY= -6.2774 XXXZ= -27.8164 YYYX= 0.9403 YYYZ= -0.2211 ZZZX= 0.1011 ZZZY= -1.1452 XXYY= -182.6114 XXZZ= -209.6395 YYZZ= -33.1686 XXYZ= 1.1904 YYXZ= -0.2525 ZZXY= -0.1637 N-N= 2.130951678196D+02 E-N=-9.683908066221D+02 KE= 2.325010421623D+02 Symmetry AG KE= 1.178142078862D+02 Symmetry AU KE= 1.146868342761D+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 -0.003496175 0.008569387 0.012596404 2 6 0.003496175 -0.008569387 -0.012596404 3 6 -0.018969178 0.001608592 0.007117850 4 6 0.010346147 0.004719793 -0.002880462 5 6 -0.010346147 -0.004719793 0.002880462 6 6 0.018969178 -0.001608592 -0.007117850 7 1 0.002863832 0.002108327 -0.007793555 8 1 0.000987913 0.008112388 0.001390072 9 1 0.000412391 -0.010234461 -0.000323067 10 1 0.008676932 -0.004417177 -0.002548527 11 1 -0.008676932 0.004417177 0.002548527 12 1 -0.000412391 0.010234461 0.000323067 13 1 -0.002863832 -0.002108327 0.007793555 14 1 -0.000987913 -0.008112388 -0.001390072 15 1 -0.000119325 -0.010003807 -0.000000869 16 1 0.000119325 0.010003807 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.018969178 RMS 0.007198189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022369932 RMS 0.005331803 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 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-4.26740792D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351768 RMS(Int)= 0.00008667 Iteration 2 RMS(Cart)= 0.00008914 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001695 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93506 -0.00005 0.00000 -0.00018 -0.00018 2.93488 R2 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R3 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R4 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R5 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R6 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R7 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R8 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R9 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R10 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R11 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R12 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R13 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R14 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R15 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 A1 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A2 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A3 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A4 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A5 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A6 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A7 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A8 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A9 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A10 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A11 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A12 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A13 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A14 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A15 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A16 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A17 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A18 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A19 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A20 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A21 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A22 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A23 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A24 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01627 0.00031 0.00000 0.00666 0.00669 -1.00958 D3 1.02896 -0.00052 0.00000 -0.00652 -0.00650 1.02246 D4 -1.02896 0.00052 0.00000 0.00652 0.00650 -1.02246 D5 1.09636 0.00083 0.00000 0.01318 0.01319 1.10955 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01627 -0.00031 0.00000 -0.00666 -0.00669 1.00958 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.09636 -0.00083 0.00000 -0.01318 -0.01319 -1.10955 D10 -2.00060 -0.00029 0.00000 -0.01146 -0.01144 -2.01204 D11 1.12232 -0.00035 0.00000 -0.01415 -0.01413 1.10819 D12 2.18676 -0.00056 0.00000 -0.01569 -0.01569 2.17107 D13 -0.97350 -0.00062 0.00000 -0.01838 -0.01838 -0.99188 D14 0.11889 0.00060 0.00000 -0.00081 -0.00083 0.11807 D15 -3.04137 0.00054 0.00000 -0.00351 -0.00352 -3.04489 D16 2.00060 0.00029 0.00000 0.01146 0.01144 2.01204 D17 -1.12232 0.00035 0.00000 0.01415 0.01413 -1.10819 D18 -0.11889 -0.00060 0.00000 0.00081 0.00083 -0.11807 D19 3.04137 -0.00054 0.00000 0.00351 0.00352 3.04489 D20 -2.18676 0.00056 0.00000 0.01569 0.01569 -2.17107 D21 0.97350 0.00062 0.00000 0.01838 0.01838 0.99188 D22 -3.12569 0.00009 0.00000 0.00311 0.00311 -3.12258 D23 0.02015 0.00006 0.00000 0.00232 0.00232 0.02247 D24 -0.00349 0.00004 0.00000 0.00036 0.00036 -0.00313 D25 -3.14084 0.00001 0.00000 -0.00043 -0.00043 -3.14127 D26 3.12569 -0.00009 0.00000 -0.00311 -0.00311 3.12258 D27 0.00349 -0.00004 0.00000 -0.00036 -0.00036 0.00313 D28 -0.02015 -0.00006 0.00000 -0.00232 -0.00232 -0.02247 D29 3.14084 -0.00001 0.00000 0.00043 0.00043 3.14127 Item Value Threshold Converged? Maximum Force 0.022370 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078400 0.001800 NO RMS Displacement 0.023482 0.001200 NO Predicted change in Energy=-2.160641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551175 -0.168518 -0.520399 2 6 0 0.551175 0.168518 0.520399 3 6 0 1.879315 -0.452593 0.167815 4 6 0 2.986476 0.224117 -0.145457 5 6 0 -2.986476 -0.224117 0.145457 6 6 0 -1.879315 0.452593 -0.167815 7 1 0 -0.216042 0.195110 -1.500862 8 1 0 0.660828 1.257109 0.598921 9 1 0 1.898264 -1.544058 0.158487 10 1 0 3.914157 -0.278951 -0.408791 11 1 0 -3.914157 0.278951 0.408791 12 1 0 -1.898264 1.544058 -0.158487 13 1 0 0.216042 -0.195110 1.500862 14 1 0 -0.660828 -1.257109 -0.598921 15 1 0 -3.010906 -1.312779 0.148193 16 1 0 3.010906 1.312779 -0.148193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553070 0.000000 3 C 2.541971 1.507996 0.000000 4 C 3.579066 2.525301 1.334871 0.000000 5 C 2.525301 3.579066 4.871203 5.996807 0.000000 6 C 1.507996 2.541971 3.880633 4.871203 1.334871 7 H 1.098111 2.162134 2.755817 3.477655 3.249834 8 H 2.180422 1.096914 2.143279 2.651378 3.962636 9 H 2.890111 2.208743 1.091670 2.098340 5.059950 10 H 4.468091 3.517567 2.122077 1.087666 6.923073 11 H 3.517567 4.468091 5.844446 6.923073 1.087666 12 H 2.208743 2.890111 4.285229 5.059950 2.098340 13 H 2.162134 1.098111 2.147042 3.249834 3.477655 14 H 1.096914 2.180422 2.772627 3.962636 2.651378 15 H 2.794035 3.875719 4.965337 6.198135 1.088940 16 H 3.875719 2.794035 2.120589 1.088940 6.198135 6 7 8 9 10 6 C 0.000000 7 H 2.147042 0.000000 8 H 2.772627 2.511142 0.000000 9 H 4.285229 3.201318 3.093827 0.000000 10 H 5.844446 4.298360 3.736190 2.446656 0.000000 11 H 2.122077 4.162915 4.682247 6.096742 7.890641 12 H 1.091670 2.539981 2.684206 4.904137 6.096742 13 H 2.755817 3.057665 1.766430 2.539981 4.162915 14 H 2.143279 1.766430 3.082677 2.684206 4.682247 15 H 2.120589 3.578321 4.504345 4.914626 7.023926 16 H 4.965337 3.673159 2.466606 3.081160 1.848616 11 12 13 14 15 11 H 0.000000 12 H 2.446656 0.000000 13 H 4.298360 3.201318 0.000000 14 H 3.736190 3.093827 2.511142 0.000000 15 H 1.848616 3.081160 3.673159 2.466606 0.000000 16 H 7.023926 4.914626 3.578321 4.504345 6.575989 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 -0.551175 -0.168518 -0.520399 2 6 0 0.551175 0.168518 0.520399 3 6 0 1.879315 -0.452593 0.167815 4 6 0 2.986476 0.224117 -0.145457 5 6 0 -2.986476 -0.224117 0.145457 6 6 0 -1.879315 0.452593 -0.167815 7 1 0 -0.216042 0.195110 -1.500862 8 1 0 0.660828 1.257109 0.598921 9 1 0 1.898264 -1.544058 0.158487 10 1 0 3.914157 -0.278951 -0.408791 11 1 0 -3.914157 0.278951 0.408791 12 1 0 -1.898264 1.544058 -0.158487 13 1 0 0.216042 -0.195110 1.500862 14 1 0 -0.660828 -1.257109 -0.598921 15 1 0 -3.010906 -1.312779 0.148193 16 1 0 3.010906 1.312779 -0.148193 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8587208 1.3409791 1.3228933 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4216544970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611611011 A.U. after 11 cycles Convg = 0.1950D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001005445 0.001729441 0.002999308 2 6 0.001005445 -0.001729441 -0.002999308 3 6 -0.000933446 0.001788582 0.000349982 4 6 -0.000556674 -0.000966149 0.000251199 5 6 0.000556674 0.000966149 -0.000251199 6 6 0.000933446 -0.001788582 -0.000349982 7 1 -0.000054133 -0.000281518 -0.000770474 8 1 -0.000180773 0.000449834 0.000385053 9 1 0.000665966 0.000001196 -0.000371574 10 1 -0.000530944 -0.000030586 0.000319128 11 1 0.000530944 0.000030586 -0.000319128 12 1 -0.000665966 -0.000001196 0.000371574 13 1 0.000054133 0.000281518 0.000770474 14 1 0.000180773 -0.000449834 -0.000385053 15 1 0.000346473 0.000285205 -0.000044293 16 1 -0.000346473 -0.000285205 0.000044293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999308 RMS 0.000929286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001982107 RMS 0.000582714 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= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3633D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04090 Eigenvalues --- 0.04091 0.05360 0.05419 0.09240 0.09251 Eigenvalues --- 0.12786 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22006 0.27279 0.30874 0.31469 Eigenvalues --- 0.34864 0.35338 0.35395 0.35427 0.36367 Eigenvalues --- 0.36370 0.36647 0.36698 0.36808 0.37730 Eigenvalues --- 0.62894 0.67121 RFO step: Lambda=-9.91295577D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01793. Iteration 1 RMS(Cart)= 0.00883985 RMS(Int)= 0.00003418 Iteration 2 RMS(Cart)= 0.00004663 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93488 -0.00154 0.00000 -0.00553 -0.00553 2.92935 R2 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R3 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R4 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R5 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R6 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R7 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R8 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R9 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R10 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R11 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R12 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R13 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R15 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 A1 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A2 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A3 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A4 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A5 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A6 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A7 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A8 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A9 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A10 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A11 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A12 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A13 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A14 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A15 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A16 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A17 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A18 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A19 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A20 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A21 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A22 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A23 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A24 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00958 0.00022 -0.00012 0.00409 0.00397 -1.00560 D3 1.02246 -0.00005 0.00012 -0.00152 -0.00140 1.02106 D4 -1.02246 0.00005 -0.00012 0.00152 0.00140 -1.02106 D5 1.10955 0.00027 -0.00024 0.00561 0.00538 1.11493 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00958 -0.00022 0.00012 -0.00409 -0.00397 1.00560 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.10955 -0.00027 0.00024 -0.00561 -0.00538 -1.11493 D10 -2.01204 -0.00010 0.00021 -0.01760 -0.01740 -2.02944 D11 1.10819 -0.00005 0.00025 -0.01435 -0.01409 1.09409 D12 2.17107 -0.00036 0.00028 -0.02062 -0.02034 2.15073 D13 -0.99188 -0.00030 0.00033 -0.01737 -0.01703 -1.00892 D14 0.11807 0.00006 0.00001 -0.01391 -0.01389 0.10417 D15 -3.04489 0.00011 0.00006 -0.01066 -0.01059 -3.05548 D16 2.01204 0.00010 -0.00021 0.01760 0.01740 2.02944 D17 -1.10819 0.00005 -0.00025 0.01435 0.01409 -1.09409 D18 -0.11807 -0.00006 -0.00001 0.01391 0.01389 -0.10417 D19 3.04489 -0.00011 -0.00006 0.01066 0.01059 3.05548 D20 -2.17107 0.00036 -0.00028 0.02062 0.02034 -2.15073 D21 0.99188 0.00030 -0.00033 0.01737 0.01703 1.00892 D22 -3.12258 -0.00017 -0.00006 -0.00588 -0.00593 -3.12851 D23 0.02247 -0.00008 -0.00004 -0.00310 -0.00314 0.01934 D24 -0.00313 -0.00010 -0.00001 -0.00240 -0.00241 -0.00554 D25 -3.14127 -0.00001 0.00001 0.00038 0.00038 -3.14088 D26 3.12258 0.00017 0.00006 0.00588 0.00593 3.12851 D27 0.00313 0.00010 0.00001 0.00240 0.00241 0.00554 D28 -0.02247 0.00008 0.00004 0.00310 0.00314 -0.01934 D29 3.14127 0.00001 -0.00001 -0.00038 -0.00038 3.14088 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.025307 0.001800 NO RMS Displacement 0.008841 0.001200 NO Predicted change in Energy=-5.111623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553839 -0.170918 -0.514574 2 6 0 0.553839 0.170918 0.514574 3 6 0 1.878166 -0.450626 0.161470 4 6 0 2.987600 0.224009 -0.142767 5 6 0 -2.987600 -0.224009 0.142767 6 6 0 -1.878166 0.450626 -0.161470 7 1 0 -0.225313 0.184688 -1.501434 8 1 0 0.662709 1.260813 0.588762 9 1 0 1.899161 -1.542291 0.145095 10 1 0 3.914817 -0.281098 -0.402004 11 1 0 -3.914817 0.281098 0.402004 12 1 0 -1.899161 1.542291 -0.145095 13 1 0 0.225313 -0.184688 1.501434 14 1 0 -0.662709 -1.260813 -0.588762 15 1 0 -3.013443 -1.312510 0.138856 16 1 0 3.013443 1.312510 -0.138856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550144 0.000000 3 C 2.539669 1.504939 0.000000 4 C 3.582736 2.521529 1.333617 0.000000 5 C 2.521529 3.582736 4.871076 5.998771 0.000000 6 C 1.504939 2.539669 3.876413 4.871076 1.333617 7 H 1.099217 2.161378 2.755630 3.488600 3.240472 8 H 2.178805 1.097828 2.142180 2.648625 3.965900 9 H 2.886700 2.209410 1.091990 2.094607 5.061453 10 H 4.471431 3.512920 2.119950 1.087229 6.924116 11 H 3.512920 4.471431 5.843965 6.924116 1.087229 12 H 2.209410 2.886700 4.281810 5.061453 2.094607 13 H 2.161378 1.099217 2.144330 3.240472 3.488600 14 H 1.097828 2.178805 2.770433 3.965900 2.648625 15 H 2.789240 3.881652 4.967011 6.201026 1.088814 16 H 3.881652 2.789240 2.118418 1.088814 6.201026 6 7 8 9 10 6 C 0.000000 7 H 2.144330 0.000000 8 H 2.770433 2.513075 0.000000 9 H 4.281810 3.194824 3.095649 0.000000 10 H 5.843965 4.308872 3.733003 2.439834 0.000000 11 H 2.119950 4.152687 4.684918 6.098613 7.890858 12 H 1.091990 2.546470 2.679730 4.901643 6.098613 13 H 2.755630 3.058875 1.764584 2.546470 4.152687 14 H 2.142180 1.764584 3.082513 2.679730 4.684918 15 H 2.118418 3.564523 4.509822 4.917979 7.025463 16 H 4.967011 3.690276 2.461312 3.077684 1.849677 11 12 13 14 15 11 H 0.000000 12 H 2.439834 0.000000 13 H 4.308872 3.194824 0.000000 14 H 3.733003 3.095649 2.513075 0.000000 15 H 1.849677 3.077684 3.690276 2.461312 0.000000 16 H 7.025463 4.917979 3.564523 4.509822 6.579606 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 -0.553839 -0.170918 -0.514574 2 6 0 0.553839 0.170918 0.514574 3 6 0 1.878166 -0.450626 0.161470 4 6 0 2.987600 0.224009 -0.142767 5 6 0 -2.987600 -0.224009 0.142767 6 6 0 -1.878166 0.450626 -0.161470 7 1 0 -0.225313 0.184688 -1.501434 8 1 0 0.662709 1.260813 0.588762 9 1 0 1.899161 -1.542291 0.145095 10 1 0 3.914817 -0.281098 -0.402004 11 1 0 -3.914817 0.281098 0.402004 12 1 0 -1.899161 1.542291 -0.145095 13 1 0 0.225313 -0.184688 1.501434 14 1 0 -0.662709 -1.260813 -0.588762 15 1 0 -3.013443 -1.312510 0.138856 16 1 0 3.013443 1.312510 -0.138856 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9998602 1.3411949 1.3223532 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5726011680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611678662 A.U. after 9 cycles Convg = 0.7439D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106064 0.000552140 0.000967959 2 6 0.000106064 -0.000552140 -0.000967959 3 6 -0.000279155 0.000291540 0.000185613 4 6 0.000272226 -0.000059633 0.000123825 5 6 -0.000272226 0.000059633 -0.000123825 6 6 0.000279155 -0.000291540 -0.000185613 7 1 -0.000048687 -0.000185065 -0.000194270 8 1 -0.000020061 -0.000014494 0.000096436 9 1 0.000113779 0.000137565 -0.000179293 10 1 -0.000232413 0.000051068 0.000103758 11 1 0.000232413 -0.000051068 -0.000103758 12 1 -0.000113779 -0.000137565 0.000179293 13 1 0.000048687 0.000185065 0.000194270 14 1 0.000020061 0.000014494 -0.000096436 15 1 0.000070883 0.000191701 0.000049471 16 1 -0.000070883 -0.000191701 -0.000049471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967959 RMS 0.000274114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000416951 RMS 0.000141951 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.77D-05 DEPred=-5.11D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.95D-02 DXNew= 5.6564D-01 1.7844D-01 Trust test= 1.32D+00 RLast= 5.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00474 0.00649 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03220 0.04060 Eigenvalues --- 0.04060 0.04986 0.05406 0.09165 0.09291 Eigenvalues --- 0.12813 0.12878 0.15564 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21277 0.21948 Eigenvalues --- 0.22000 0.22038 0.27104 0.31469 0.31901 Eigenvalues --- 0.35063 0.35338 0.35427 0.35487 0.36367 Eigenvalues --- 0.36432 0.36647 0.36713 0.36808 0.37343 Eigenvalues --- 0.62894 0.68140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72942915D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50665 -0.50665 Iteration 1 RMS(Cart)= 0.01142020 RMS(Int)= 0.00004638 Iteration 2 RMS(Cart)= 0.00006546 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92935 -0.00042 -0.00280 -0.00034 -0.00314 2.92621 R2 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R3 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R4 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R5 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R6 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R7 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R8 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R9 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R10 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R11 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R12 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R13 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R15 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 A1 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A2 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A3 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A4 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A5 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A6 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A7 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A8 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A9 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A10 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A11 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A12 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A13 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A14 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A15 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A16 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A17 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A18 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A19 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A20 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A21 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A22 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A23 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A24 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00560 0.00006 0.00201 0.00038 0.00240 -1.00321 D3 1.02106 -0.00006 -0.00071 -0.00111 -0.00183 1.01923 D4 -1.02106 0.00006 0.00071 0.00111 0.00183 -1.01923 D5 1.11493 0.00011 0.00272 0.00149 0.00422 1.11915 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00560 -0.00006 -0.00201 -0.00038 -0.00240 1.00321 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11493 -0.00011 -0.00272 -0.00149 -0.00422 -1.11915 D10 -2.02944 -0.00009 -0.00882 -0.01267 -0.02149 -2.05093 D11 1.09409 -0.00007 -0.00714 -0.01238 -0.01952 1.07457 D12 2.15073 -0.00019 -0.01030 -0.01380 -0.02411 2.12663 D13 -1.00892 -0.00018 -0.00863 -0.01351 -0.02214 -1.03105 D14 0.10417 0.00002 -0.00704 -0.01148 -0.01852 0.08565 D15 -3.05548 0.00004 -0.00536 -0.01119 -0.01655 -3.07203 D16 2.02944 0.00009 0.00882 0.01267 0.02149 2.05093 D17 -1.09409 0.00007 0.00714 0.01238 0.01952 -1.07457 D18 -0.10417 -0.00002 0.00704 0.01148 0.01852 -0.08565 D19 3.05548 -0.00004 0.00536 0.01119 0.01655 3.07203 D20 -2.15073 0.00019 0.01030 0.01380 0.02411 -2.12663 D21 1.00892 0.00018 0.00863 0.01351 0.02214 1.03105 D22 -3.12851 -0.00004 -0.00300 0.00002 -0.00298 -3.13149 D23 0.01934 -0.00007 -0.00159 -0.00236 -0.00395 0.01539 D24 -0.00554 -0.00002 -0.00122 0.00031 -0.00091 -0.00645 D25 -3.14088 -0.00005 0.00019 -0.00207 -0.00188 3.14043 D26 3.12851 0.00004 0.00300 -0.00002 0.00298 3.13149 D27 0.00554 0.00002 0.00122 -0.00031 0.00091 0.00645 D28 -0.01934 0.00007 0.00159 0.00236 0.00395 -0.01539 D29 3.14088 0.00005 -0.00019 0.00207 0.00188 -3.14043 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031232 0.001800 NO RMS Displacement 0.011413 0.001200 NO Predicted change in Energy=-1.661380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557331 -0.174439 -0.508332 2 6 0 0.557331 0.174439 0.508332 3 6 0 1.879777 -0.447729 0.154597 4 6 0 2.993430 0.224576 -0.138375 5 6 0 -2.993430 -0.224576 0.138375 6 6 0 -1.879777 0.447729 -0.154597 7 1 0 -0.235842 0.171554 -1.501508 8 1 0 0.666109 1.265060 0.575394 9 1 0 1.899277 -1.539163 0.128568 10 1 0 3.919334 -0.282830 -0.395983 11 1 0 -3.919334 0.282830 0.395983 12 1 0 -1.899277 1.539163 -0.128568 13 1 0 0.235842 -0.171554 1.501508 14 1 0 -0.666109 -1.265060 -0.575394 15 1 0 -3.022877 -1.312654 0.126966 16 1 0 3.022877 1.312654 -0.126966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548481 0.000000 3 C 2.540404 1.503691 0.000000 4 C 3.592212 2.520977 1.333436 0.000000 5 C 2.520977 3.592212 4.878340 6.010060 0.000000 6 C 1.503691 2.540404 3.877072 4.878340 1.333436 7 H 1.099757 2.160692 2.757179 3.505587 3.232712 8 H 2.177941 1.098082 2.140959 2.647356 3.975202 9 H 2.881499 2.209405 1.091918 2.092655 5.066243 10 H 4.479386 3.511402 2.118991 1.086794 6.933631 11 H 3.511402 4.479386 5.849929 6.933631 1.086794 12 H 2.209405 2.881499 4.278921 5.066243 2.092655 13 H 2.160692 1.099757 2.143120 3.232712 3.505587 14 H 1.098082 2.177941 2.771723 3.975202 2.647356 15 H 2.788916 3.895481 4.978440 6.215258 1.088536 16 H 3.895481 2.788916 2.117759 1.088536 6.215258 6 7 8 9 10 6 C 0.000000 7 H 2.143120 0.000000 8 H 2.771723 2.514517 0.000000 9 H 4.278921 3.184719 3.095807 0.000000 10 H 5.849929 4.323672 3.731355 2.436012 0.000000 11 H 2.118991 4.144993 4.692894 6.103065 7.898854 12 H 1.091918 2.553886 2.674304 4.896041 6.103065 13 H 2.757179 3.059137 1.762577 2.553886 4.144993 14 H 2.140959 1.762577 3.082308 2.674304 4.692894 15 H 2.117759 3.552796 4.522645 4.927363 7.037635 16 H 4.978440 3.716278 2.459660 3.075814 1.849750 11 12 13 14 15 11 H 0.000000 12 H 2.436012 0.000000 13 H 4.323672 3.184719 0.000000 14 H 3.731355 3.095807 2.514517 0.000000 15 H 1.849750 3.075814 3.716278 2.459660 0.000000 16 H 7.037635 4.927363 3.552796 4.522645 6.596049 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 -0.557331 -0.174439 -0.508332 2 6 0 0.557331 0.174439 0.508332 3 6 0 1.879777 -0.447729 0.154597 4 6 0 2.993430 0.224576 -0.138375 5 6 0 -2.993430 -0.224576 0.138375 6 6 0 -1.879777 0.447729 -0.154597 7 1 0 -0.235842 0.171554 -1.501508 8 1 0 0.666109 1.265060 0.575394 9 1 0 1.899277 -1.539163 0.128568 10 1 0 3.919334 -0.282830 -0.395983 11 1 0 -3.919334 0.282830 0.395983 12 1 0 -1.899277 1.539163 -0.128568 13 1 0 0.235842 -0.171554 1.501508 14 1 0 -0.666109 -1.265060 -0.575394 15 1 0 -3.022877 -1.312654 0.126966 16 1 0 3.022877 1.312654 -0.126966 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1647965 1.3376969 1.3180294 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5525417880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698182 A.U. after 9 cycles Convg = 0.6352D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320539 -0.000224874 -0.000254711 2 6 -0.000320539 0.000224874 0.000254711 3 6 0.000191246 -0.000246492 -0.000140594 4 6 0.000031311 0.000151870 0.000070686 5 6 -0.000031311 -0.000151870 -0.000070686 6 6 -0.000191246 0.000246492 0.000140594 7 1 -0.000065303 -0.000002313 0.000046661 8 1 0.000021448 -0.000066921 -0.000082908 9 1 -0.000113926 0.000030583 -0.000014552 10 1 0.000037958 -0.000000641 0.000022089 11 1 -0.000037958 0.000000641 -0.000022089 12 1 0.000113926 -0.000030583 0.000014552 13 1 0.000065303 0.000002313 -0.000046661 14 1 -0.000021448 0.000066921 0.000082908 15 1 -0.000048370 0.000002077 0.000031038 16 1 0.000048370 -0.000002077 -0.000031038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320539 RMS 0.000129414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226040 RMS 0.000063362 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= -1.95D-05 DEPred=-1.66D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.6564D-01 2.1824D-01 Trust test= 1.17D+00 RLast= 7.27D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03222 0.04029 Eigenvalues --- 0.04032 0.05394 0.05430 0.09182 0.09334 Eigenvalues --- 0.12841 0.12905 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16887 0.21788 0.21943 Eigenvalues --- 0.22000 0.22047 0.27152 0.31469 0.33662 Eigenvalues --- 0.35285 0.35338 0.35427 0.35818 0.36367 Eigenvalues --- 0.36524 0.36647 0.36755 0.36808 0.37482 Eigenvalues --- 0.62894 0.69598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.92660669D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36538 -0.48889 0.12351 Iteration 1 RMS(Cart)= 0.00611886 RMS(Int)= 0.00001252 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 3.42D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92621 0.00000 -0.00047 -0.00033 -0.00079 2.92541 R2 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R3 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R4 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R5 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R6 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R7 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R8 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R9 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R11 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R13 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R14 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 A1 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A2 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A3 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A4 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A5 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A6 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A7 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A8 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A9 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A10 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A11 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A12 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A13 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A14 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A15 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A16 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A17 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A18 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A19 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A20 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A21 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A22 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A23 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A24 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00321 -0.00002 0.00038 -0.00032 0.00006 -1.00315 D3 1.01923 0.00003 -0.00049 0.00079 0.00030 1.01953 D4 -1.01923 -0.00003 0.00049 -0.00079 -0.00030 -1.01953 D5 1.11915 -0.00005 0.00088 -0.00112 -0.00024 1.11892 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00321 0.00002 -0.00038 0.00032 -0.00006 1.00315 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11915 0.00005 -0.00088 0.00112 0.00024 -1.11892 D10 -2.05093 -0.00005 -0.00570 -0.00632 -0.01202 -2.06295 D11 1.07457 -0.00002 -0.00539 -0.00440 -0.00979 1.06478 D12 2.12663 -0.00004 -0.00630 -0.00600 -0.01229 2.11433 D13 -1.03105 -0.00002 -0.00599 -0.00408 -0.01007 -1.04112 D14 0.08565 -0.00006 -0.00505 -0.00661 -0.01166 0.07399 D15 -3.07203 -0.00003 -0.00474 -0.00470 -0.00944 -3.08147 D16 2.05093 0.00005 0.00570 0.00632 0.01202 2.06295 D17 -1.07457 0.00002 0.00539 0.00440 0.00979 -1.06478 D18 -0.08565 0.00006 0.00505 0.00661 0.01166 -0.07399 D19 3.07203 0.00003 0.00474 0.00470 0.00944 3.08147 D20 -2.12663 0.00004 0.00630 0.00600 0.01229 -2.11433 D21 1.03105 0.00002 0.00599 0.00408 0.01007 1.04112 D22 -3.13149 -0.00003 -0.00036 -0.00229 -0.00265 -3.13414 D23 0.01539 -0.00003 -0.00106 -0.00111 -0.00216 0.01322 D24 -0.00645 -0.00001 -0.00004 -0.00033 -0.00036 -0.00681 D25 3.14043 0.00000 -0.00073 0.00085 0.00012 3.14055 D26 3.13149 0.00003 0.00036 0.00229 0.00265 3.13414 D27 0.00645 0.00001 0.00004 0.00033 0.00036 0.00681 D28 -0.01539 0.00003 0.00106 0.00111 0.00216 -0.01322 D29 -3.14043 0.00000 0.00073 -0.00085 -0.00012 -3.14055 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016147 0.001800 NO RMS Displacement 0.006117 0.001200 NO Predicted change in Energy=-2.461294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558784 -0.176839 -0.505582 2 6 0 0.558784 0.176839 0.505582 3 6 0 1.880517 -0.446318 0.150476 4 6 0 2.996412 0.225046 -0.136365 5 6 0 -2.996412 -0.225046 0.136365 6 6 0 -1.880517 0.446318 -0.150476 7 1 0 -0.241216 0.165010 -1.501499 8 1 0 0.667560 1.267732 0.567728 9 1 0 1.897747 -1.537656 0.120023 10 1 0 3.922018 -0.283407 -0.392938 11 1 0 -3.922018 0.283407 0.392938 12 1 0 -1.897747 1.537656 -0.120023 13 1 0 0.241216 -0.165010 1.501499 14 1 0 -0.667560 -1.267732 -0.567728 15 1 0 -3.028347 -1.312972 0.120332 16 1 0 3.028347 1.312972 -0.120332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548063 0.000000 3 C 2.540319 1.503796 0.000000 4 C 3.596839 2.521200 1.333502 0.000000 5 C 2.521200 3.596839 4.881966 6.015887 0.000000 6 C 1.503796 2.540319 3.877209 4.881966 1.333502 7 H 1.099800 2.160674 2.757625 3.514175 3.228908 8 H 2.177774 1.098063 2.140872 2.646977 3.979843 9 H 2.877108 2.209292 1.091898 2.092825 5.067150 10 H 4.483484 3.511482 2.118859 1.086785 6.938893 11 H 3.511482 4.483484 5.853264 6.938893 1.086785 12 H 2.209292 2.877108 4.276050 5.067150 2.092825 13 H 2.160674 1.099800 2.142826 3.228908 3.514175 14 H 1.098063 2.177774 2.771866 3.979843 2.646977 15 H 2.789500 3.903263 4.984871 6.223271 1.088513 16 H 3.903263 2.789500 2.118007 1.088513 6.223271 6 7 8 9 10 6 C 0.000000 7 H 2.142826 0.000000 8 H 2.771866 2.514671 0.000000 9 H 4.276050 3.178611 3.095804 0.000000 10 H 5.853264 4.331569 3.731006 2.435968 0.000000 11 H 2.118859 4.141402 4.697198 6.104131 7.903655 12 H 1.091898 2.556703 2.669581 4.890904 6.104131 13 H 2.757625 3.059354 1.762512 2.556703 4.141402 14 H 2.140872 1.762512 3.082270 2.669581 4.697198 15 H 2.118007 3.547233 4.529893 4.931216 7.044928 16 H 4.984871 3.730346 2.459428 3.076053 1.849700 11 12 13 14 15 11 H 0.000000 12 H 2.435968 0.000000 13 H 4.331569 3.178611 0.000000 14 H 3.731006 3.095804 2.514671 0.000000 15 H 1.849700 3.076053 3.730346 2.459428 0.000000 16 H 7.044928 4.931216 3.547233 4.529893 6.605834 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 -0.558784 -0.176839 -0.505582 2 6 0 0.558784 0.176839 0.505582 3 6 0 1.880517 -0.446318 0.150476 4 6 0 2.996412 0.225046 -0.136365 5 6 0 -2.996412 -0.225046 0.136365 6 6 0 -1.880517 0.446318 -0.150476 7 1 0 -0.241216 0.165010 -1.501499 8 1 0 0.667560 1.267732 0.567728 9 1 0 1.897747 -1.537656 0.120023 10 1 0 3.922018 -0.283407 -0.392938 11 1 0 -3.922018 0.283407 0.392938 12 1 0 -1.897747 1.537656 -0.120023 13 1 0 0.241216 -0.165010 1.501499 14 1 0 -0.667560 -1.267732 -0.567728 15 1 0 -3.028347 -1.312972 0.120332 16 1 0 3.028347 1.312972 -0.120332 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2389440 1.3359606 1.3158091 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5195890377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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=19759383. SCF Done: E(RB3LYP) = -234.611701871 A.U. after 8 cycles Convg = 0.5088D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178196 -0.000188120 -0.000227004 2 6 -0.000178196 0.000188120 0.000227004 3 6 0.000225506 -0.000129296 -0.000048804 4 6 -0.000029435 0.000046777 0.000065800 5 6 0.000029435 -0.000046777 -0.000065800 6 6 -0.000225506 0.000129296 0.000048804 7 1 -0.000031189 0.000014226 0.000053988 8 1 0.000014434 -0.000051533 -0.000060547 9 1 -0.000081385 0.000015505 -0.000004381 10 1 0.000043011 0.000005973 -0.000021399 11 1 -0.000043011 -0.000005973 0.000021399 12 1 0.000081385 -0.000015505 0.000004381 13 1 0.000031189 -0.000014226 -0.000053988 14 1 -0.000014434 0.000051533 0.000060547 15 1 -0.000024839 -0.000004792 0.000021237 16 1 0.000024839 0.000004792 -0.000021237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227004 RMS 0.000095076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195635 RMS 0.000046455 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= -3.69D-06 DEPred=-2.46D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.6564D-01 1.1474D-01 Trust test= 1.50D+00 RLast= 3.82D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03142 0.03198 0.03198 0.03294 0.04027 Eigenvalues --- 0.04029 0.05334 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12903 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16174 0.21763 0.21943 Eigenvalues --- 0.22000 0.22074 0.27491 0.31469 0.32538 Eigenvalues --- 0.35114 0.35338 0.35427 0.35455 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37814 Eigenvalues --- 0.62894 0.68556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.26543710D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50861 -0.46040 -0.15745 0.10924 Iteration 1 RMS(Cart)= 0.00309841 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 6.85D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92541 0.00009 0.00005 0.00010 0.00015 2.92557 R2 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R3 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R4 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R5 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R8 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R9 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R11 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R12 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 A1 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A2 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A3 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A4 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A5 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A6 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A7 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A8 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A9 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A10 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A11 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A12 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A13 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A14 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A15 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A16 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A17 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A18 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A19 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A20 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A21 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A22 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A23 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A24 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00315 -0.00002 -0.00029 -0.00001 -0.00030 -1.00345 D3 1.01953 0.00002 0.00022 0.00030 0.00052 1.02005 D4 -1.01953 -0.00002 -0.00022 -0.00030 -0.00052 -1.02005 D5 1.11892 -0.00003 -0.00050 -0.00031 -0.00082 1.11810 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00315 0.00002 0.00029 0.00001 0.00030 1.00345 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11892 0.00003 0.00050 0.00031 0.00082 -1.11810 D10 -2.06295 -0.00001 -0.00525 -0.00050 -0.00575 -2.06870 D11 1.06478 -0.00002 -0.00438 -0.00140 -0.00578 1.05900 D12 2.11433 0.00000 -0.00519 -0.00036 -0.00555 2.10878 D13 -1.04112 -0.00001 -0.00433 -0.00126 -0.00559 -1.04671 D14 0.07399 -0.00002 -0.00531 -0.00057 -0.00587 0.06812 D15 -3.08147 -0.00003 -0.00444 -0.00147 -0.00591 -3.08738 D16 2.06295 0.00001 0.00525 0.00050 0.00575 2.06870 D17 -1.06478 0.00002 0.00438 0.00140 0.00578 -1.05900 D18 -0.07399 0.00002 0.00531 0.00057 0.00587 -0.06812 D19 3.08147 0.00003 0.00444 0.00147 0.00591 3.08738 D20 -2.11433 0.00000 0.00519 0.00036 0.00555 -2.10878 D21 1.04112 0.00001 0.00433 0.00126 0.00559 1.04671 D22 -3.13414 0.00002 -0.00084 0.00100 0.00016 -3.13398 D23 0.01322 -0.00001 -0.00095 0.00019 -0.00076 0.01246 D24 -0.00681 0.00001 0.00003 0.00007 0.00011 -0.00671 D25 3.14055 -0.00002 -0.00007 -0.00074 -0.00081 3.13974 D26 3.13414 -0.00002 0.00084 -0.00100 -0.00016 3.13398 D27 0.00681 -0.00001 -0.00003 -0.00007 -0.00011 0.00671 D28 -0.01322 0.00001 0.00095 -0.00019 0.00076 -0.01246 D29 -3.14055 0.00002 0.00007 0.00074 0.00081 -3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008172 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-7.581733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559398 -0.178244 -0.504470 2 6 0 0.559398 0.178244 0.504470 3 6 0 1.881128 -0.445619 0.148916 4 6 0 2.998072 0.225257 -0.135031 5 6 0 -2.998072 -0.225257 0.135031 6 6 0 -1.881128 0.445619 -0.148916 7 1 0 -0.243606 0.161687 -1.501520 8 1 0 0.668190 1.269202 0.563680 9 1 0 1.896504 -1.536871 0.115699 10 1 0 3.923404 -0.283523 -0.392206 11 1 0 -3.923404 0.283523 0.392206 12 1 0 -1.896504 1.536871 -0.115699 13 1 0 0.243606 -0.161687 1.501520 14 1 0 -0.668190 -1.269202 -0.563680 15 1 0 -3.031256 -1.313105 0.116808 16 1 0 3.031256 1.313105 -0.116808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548143 0.000000 3 C 2.540584 1.504192 0.000000 4 C 3.599290 2.521568 1.333516 0.000000 5 C 2.521568 3.599290 4.884193 6.019107 0.000000 6 C 1.504192 2.540584 3.877831 4.884193 1.333516 7 H 1.099721 2.160807 2.758125 3.518495 3.227245 8 H 2.177847 1.097967 2.140994 2.646955 3.982289 9 H 2.874358 2.209212 1.091866 2.093183 5.067305 10 H 4.485443 3.511950 2.118958 1.086846 6.941773 11 H 3.511950 4.485443 5.855205 6.941773 1.086846 12 H 2.209212 2.874358 4.274434 5.067305 2.093183 13 H 2.160807 1.099721 2.142809 3.227245 3.518495 14 H 1.097967 2.177847 2.772202 3.982289 2.646955 15 H 2.789978 3.907326 4.988494 6.227582 1.088507 16 H 3.907326 2.789978 2.118140 1.088507 6.227582 6 7 8 9 10 6 C 0.000000 7 H 2.142809 0.000000 8 H 2.772202 2.514560 0.000000 9 H 4.274434 3.174991 3.095721 0.000000 10 H 5.855205 4.335062 3.731098 2.436631 0.000000 11 H 2.118958 4.140285 4.699330 6.104230 7.906278 12 H 1.091866 2.558066 2.666619 4.887571 6.104230 13 H 2.758125 3.059444 1.762742 2.558066 4.140285 14 H 2.140994 1.762742 3.082263 2.666619 4.699330 15 H 2.118140 3.544713 4.533642 4.932838 7.048860 16 H 4.988494 3.737367 2.459486 3.076376 1.849593 11 12 13 14 15 11 H 0.000000 12 H 2.436631 0.000000 13 H 4.335062 3.174991 0.000000 14 H 3.731098 3.095721 2.514560 0.000000 15 H 1.849593 3.076376 3.737367 2.459486 0.000000 16 H 7.048860 4.932838 3.544713 4.533642 6.611021 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 -0.559398 -0.178244 -0.504470 2 6 0 0.559398 0.178244 0.504470 3 6 0 1.881128 -0.445619 0.148916 4 6 0 2.998072 0.225257 -0.135031 5 6 0 -2.998072 -0.225257 0.135031 6 6 0 -1.881128 0.445619 -0.148916 7 1 0 -0.243606 0.161687 -1.501520 8 1 0 0.668190 1.269202 0.563680 9 1 0 1.896504 -1.536871 0.115699 10 1 0 3.923404 -0.283523 -0.392206 11 1 0 -3.923404 0.283523 0.392206 12 1 0 -1.896504 1.536871 -0.115699 13 1 0 0.243606 -0.161687 1.501520 14 1 0 -0.668190 -1.269202 -0.563680 15 1 0 -3.031256 -1.313105 0.116808 16 1 0 3.031256 1.313105 -0.116808 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705823 1.3349191 1.3145437 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885460370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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=19759383. SCF Done: E(RB3LYP) = -234.611702734 A.U. after 7 cycles Convg = 0.7808D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012821 -0.000015046 -0.000036163 2 6 -0.000012821 0.000015046 0.000036163 3 6 0.000018656 0.000006630 -0.000027084 4 6 -0.000013829 -0.000014247 -0.000006031 5 6 0.000013829 0.000014247 0.000006031 6 6 -0.000018656 -0.000006630 0.000027084 7 1 0.000008721 -0.000003646 0.000002367 8 1 0.000001159 -0.000003924 -0.000008705 9 1 -0.000007901 -0.000002356 0.000016128 10 1 0.000009160 0.000006562 0.000009581 11 1 -0.000009160 -0.000006562 -0.000009581 12 1 0.000007901 0.000002356 -0.000016128 13 1 -0.000008721 0.000003646 -0.000002367 14 1 -0.000001159 0.000003924 0.000008705 15 1 -0.000002728 -0.000005158 -0.000005325 16 1 0.000002728 0.000005158 0.000005325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036163 RMS 0.000012993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015503 RMS 0.000006350 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= -8.62D-07 DEPred=-7.58D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01762 Eigenvalues --- 0.03141 0.03198 0.03198 0.03335 0.04029 Eigenvalues --- 0.04032 0.04847 0.05392 0.09210 0.09336 Eigenvalues --- 0.12841 0.12927 0.14652 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21597 0.21944 Eigenvalues --- 0.22000 0.22056 0.27192 0.30230 0.31469 Eigenvalues --- 0.35055 0.35338 0.35419 0.35427 0.36367 Eigenvalues --- 0.36424 0.36647 0.36709 0.36808 0.37874 Eigenvalues --- 0.62894 0.68085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.47109118D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90025 0.20411 -0.13762 0.02918 0.00407 Iteration 1 RMS(Cart)= 0.00007855 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 8.21D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R2 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R3 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R4 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R5 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R8 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R11 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 A1 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A2 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A3 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A4 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A5 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A6 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A7 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A8 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A9 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A10 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A11 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A12 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A13 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A14 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A15 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A16 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A18 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A19 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A20 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A21 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A22 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A23 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A24 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D3 1.02005 0.00000 0.00005 -0.00008 -0.00003 1.02001 D4 -1.02005 0.00000 -0.00005 0.00008 0.00003 -1.02001 D5 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D10 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864 D11 1.05900 0.00000 0.00026 0.00000 0.00027 1.05926 D12 2.10878 0.00000 0.00016 -0.00007 0.00009 2.10887 D13 -1.04671 0.00001 0.00031 -0.00002 0.00029 -1.04642 D14 0.06812 -0.00001 0.00004 -0.00009 -0.00005 0.06807 D15 -3.08738 0.00000 0.00020 -0.00004 0.00016 -3.08722 D16 2.06870 0.00000 -0.00010 0.00004 -0.00006 2.06864 D17 -1.05900 0.00000 -0.00026 0.00000 -0.00027 -1.05926 D18 -0.06812 0.00001 -0.00004 0.00009 0.00005 -0.06807 D19 3.08738 0.00000 -0.00020 0.00004 -0.00016 3.08722 D20 -2.10878 0.00000 -0.00016 0.00007 -0.00009 -2.10887 D21 1.04671 -0.00001 -0.00031 0.00002 -0.00029 1.04642 D22 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D23 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250 D24 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D25 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D27 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D28 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 D29 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.572620D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,14) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R6 R(2,8) 1.098 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3335 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0885 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6721 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.19 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6059 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7812 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.7419 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6721 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6059 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.19 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.7419 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.7812 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.6601 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.2867 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.7269 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.9818 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8702 -DE/DX = 0.0 ! ! A17 A(3,4,16) 121.6516 -DE/DX = 0.0 ! ! A18 A(10,4,16) 116.4776 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8702 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.6516 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.4776 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.2867 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.7269 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.9818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -57.4933 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 58.4443 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.4443 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 64.0624 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 57.4933 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -64.0624 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -118.5276 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 60.676 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 120.8241 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -59.9723 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 3.9027 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -176.8937 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 118.5276 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -60.676 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -3.9027 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 176.8937 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -120.8241 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 59.9723 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.564 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) 0.7139 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.3842 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) 179.8937 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.564 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.3842 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -0.7139 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) -179.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559398 -0.178244 -0.504470 2 6 0 0.559398 0.178244 0.504470 3 6 0 1.881128 -0.445619 0.148916 4 6 0 2.998072 0.225257 -0.135031 5 6 0 -2.998072 -0.225257 0.135031 6 6 0 -1.881128 0.445619 -0.148916 7 1 0 -0.243606 0.161687 -1.501520 8 1 0 0.668190 1.269202 0.563680 9 1 0 1.896504 -1.536871 0.115699 10 1 0 3.923404 -0.283523 -0.392206 11 1 0 -3.923404 0.283523 0.392206 12 1 0 -1.896504 1.536871 -0.115699 13 1 0 0.243606 -0.161687 1.501520 14 1 0 -0.668190 -1.269202 -0.563680 15 1 0 -3.031256 -1.313105 0.116808 16 1 0 3.031256 1.313105 -0.116808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548143 0.000000 3 C 2.540584 1.504192 0.000000 4 C 3.599290 2.521568 1.333516 0.000000 5 C 2.521568 3.599290 4.884193 6.019107 0.000000 6 C 1.504192 2.540584 3.877831 4.884193 1.333516 7 H 1.099721 2.160807 2.758125 3.518495 3.227245 8 H 2.177847 1.097967 2.140994 2.646955 3.982289 9 H 2.874358 2.209212 1.091866 2.093183 5.067305 10 H 4.485443 3.511950 2.118958 1.086846 6.941773 11 H 3.511950 4.485443 5.855205 6.941773 1.086846 12 H 2.209212 2.874358 4.274434 5.067305 2.093183 13 H 2.160807 1.099721 2.142809 3.227245 3.518495 14 H 1.097967 2.177847 2.772202 3.982289 2.646955 15 H 2.789978 3.907326 4.988494 6.227582 1.088507 16 H 3.907326 2.789978 2.118140 1.088507 6.227582 6 7 8 9 10 6 C 0.000000 7 H 2.142809 0.000000 8 H 2.772202 2.514560 0.000000 9 H 4.274434 3.174991 3.095721 0.000000 10 H 5.855205 4.335062 3.731098 2.436631 0.000000 11 H 2.118958 4.140285 4.699330 6.104230 7.906278 12 H 1.091866 2.558066 2.666619 4.887571 6.104230 13 H 2.758125 3.059444 1.762742 2.558066 4.140285 14 H 2.140994 1.762742 3.082263 2.666619 4.699330 15 H 2.118140 3.544713 4.533642 4.932838 7.048860 16 H 4.988494 3.737367 2.459486 3.076376 1.849593 11 12 13 14 15 11 H 0.000000 12 H 2.436631 0.000000 13 H 4.335062 3.174991 0.000000 14 H 3.731098 3.095721 2.514560 0.000000 15 H 1.849593 3.076376 3.737367 2.459486 0.000000 16 H 7.048860 4.932838 3.544713 4.533642 6.611021 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 -0.559398 -0.178244 -0.504470 2 6 0 0.559398 0.178244 0.504470 3 6 0 1.881128 -0.445619 0.148916 4 6 0 2.998072 0.225257 -0.135031 5 6 0 -2.998072 -0.225257 0.135031 6 6 0 -1.881128 0.445619 -0.148916 7 1 0 -0.243606 0.161687 -1.501520 8 1 0 0.668190 1.269202 0.563680 9 1 0 1.896504 -1.536871 0.115699 10 1 0 3.923404 -0.283523 -0.392206 11 1 0 -3.923404 0.283523 0.392206 12 1 0 -1.896504 1.536871 -0.115699 13 1 0 0.243606 -0.161687 1.501520 14 1 0 -0.668190 -1.269202 -0.563680 15 1 0 -3.031256 -1.313105 0.116808 16 1 0 3.031256 1.313105 -0.116808 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705823 1.3349191 1.3145437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.351923 -0.041045 -0.001603 -0.032351 0.388354 2 C 0.351923 5.054573 0.388354 -0.032351 -0.001603 -0.041045 3 C -0.041045 0.388354 4.770364 0.684998 -0.000045 0.003961 4 C -0.001603 -0.032351 0.684998 5.007037 -0.000001 -0.000045 5 C -0.032351 -0.001603 -0.000045 -0.000001 5.007037 0.684998 6 C 0.388354 -0.041045 0.003961 -0.000045 0.684998 4.770364 7 H 0.363102 -0.043998 0.000499 0.001655 0.000825 -0.032383 8 H -0.038447 0.367797 -0.037936 -0.006777 0.000082 -0.002063 9 H -0.002103 -0.056889 0.367102 -0.047489 0.000000 0.000030 10 H -0.000103 0.004904 -0.024702 0.365378 0.000000 0.000002 11 H 0.004904 -0.000103 0.000002 0.000000 0.365378 -0.024702 12 H -0.056889 -0.002103 0.000030 0.000000 -0.047489 0.367102 13 H -0.043998 0.363102 -0.032383 0.000825 0.001655 0.000499 14 H 0.367797 -0.038447 -0.002063 0.000082 -0.006777 -0.037936 15 H -0.012410 0.000191 -0.000008 0.000000 0.368722 -0.035273 16 H 0.000191 -0.012410 -0.035273 0.368722 0.000000 -0.000008 7 8 9 10 11 12 1 C 0.363102 -0.038447 -0.002103 -0.000103 0.004904 -0.056889 2 C -0.043998 0.367797 -0.056889 0.004904 -0.000103 -0.002103 3 C 0.000499 -0.037936 0.367102 -0.024702 0.000002 0.000030 4 C 0.001655 -0.006777 -0.047489 0.365378 0.000000 0.000000 5 C 0.000825 0.000082 0.000000 0.000000 0.365378 -0.047489 6 C -0.032383 -0.002063 0.000030 0.000002 -0.024702 0.367102 7 H 0.596267 -0.004591 -0.000168 -0.000051 -0.000207 -0.001959 8 H -0.004591 0.597700 0.005400 0.000054 0.000005 0.004040 9 H -0.000168 0.005400 0.610139 -0.008201 0.000000 0.000006 10 H -0.000051 0.000054 -0.008201 0.568443 0.000000 0.000000 11 H -0.000207 0.000005 0.000000 0.000000 0.568443 -0.008201 12 H -0.001959 0.004040 0.000006 0.000000 -0.008201 0.610139 13 H 0.006300 -0.035492 -0.001959 -0.000207 -0.000051 -0.000168 14 H -0.035492 0.005352 0.004040 0.000005 0.000054 0.005400 15 H 0.000154 0.000020 0.000000 0.000000 -0.043775 0.006120 16 H 0.000066 0.007090 0.006120 -0.043775 0.000000 0.000000 13 14 15 16 1 C -0.043998 0.367797 -0.012410 0.000191 2 C 0.363102 -0.038447 0.000191 -0.012410 3 C -0.032383 -0.002063 -0.000008 -0.035273 4 C 0.000825 0.000082 0.000000 0.368722 5 C 0.001655 -0.006777 0.368722 0.000000 6 C 0.000499 -0.037936 -0.035273 -0.000008 7 H 0.006300 -0.035492 0.000154 0.000066 8 H -0.035492 0.005352 0.000020 0.007090 9 H -0.001959 0.004040 0.000000 0.006120 10 H -0.000207 0.000005 0.000000 -0.043775 11 H -0.000051 0.000054 -0.043775 0.000000 12 H -0.000168 0.005400 0.006120 0.000000 13 H 0.596267 -0.004591 0.000066 0.000154 14 H -0.004591 0.597700 0.007090 0.000020 15 H 0.000066 0.007090 0.574895 0.000000 16 H 0.000154 0.000020 0.000000 0.574895 Mulliken atomic charges: 1 1 C -0.301896 2 C -0.301896 3 C -0.041853 4 C -0.340432 5 C -0.340432 6 C -0.041853 7 H 0.149982 8 H 0.137767 9 H 0.123974 10 H 0.138252 11 H 0.138252 12 H 0.123974 13 H 0.149982 14 H 0.137767 15 H 0.134207 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 3 C 0.082121 4 C -0.067973 5 C -0.067973 6 C 0.082121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1823 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= -38.3818 YY= -35.7635 ZZ= -40.5730 XY= -0.0851 XZ= -1.1519 YZ= -0.1010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= -0.0851 XZ= -1.1519 YZ= -0.1010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2671 YYYY= -100.1704 ZZZZ= -84.2191 XXXY= -8.1721 XXXZ= -27.9318 YYYX= -0.5174 YYYZ= -0.9527 ZZZX= 0.2332 ZZZY= -2.0507 XXYY= -187.2644 XXZZ= -215.7640 YYZZ= -33.3399 XXYZ= 1.7506 YYXZ= -0.3394 ZZXY= -0.8867 N-N= 2.114885460370D+02 E-N=-9.649437535541D+02 KE= 2.322230917427D+02 Symmetry AG KE= 1.176805830918D+02 Symmetry AU KE= 1.145425086509D+02 1|1|UNPC-CHWS-LAP70|FOpt|RB3LYP|6-31G(d)|C6H10|AHL10|26-Nov-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||anti2_ahl10_6-31G||0,1|C,-0.5593 979208,-0.1782439224,-0.5044700068|C,0.5593979195,0.1782439254,0.50447 00055|C,1.8811275421,-0.4456189319,0.1489162638|C,2.9980722427,0.22525 67622,-0.1350314931|C,-2.998072244,-0.2252567592,0.1350314918|C,-1.881 1275434,0.445618935,-0.1489162651|H,-0.2436058819,0.1616873005,-1.5015 199962|H,0.6681901226,1.2692018672,0.5636802189|H,1.8965041467,-1.5368 713008,0.1156988522|H,3.923403817,-0.283523034,-0.3922064258|H,-3.9234 038183,0.2835230371,0.3922064245|H,-1.896504148,1.5368713039,-0.115698 8535|H,0.2436058806,-0.1616872974,1.5015199949|H,-0.668190124,-1.26920 18642,-0.5636802202|H,-3.0312557208,-1.3131053554,0.1168076037|H,3.031 2557195,1.3131053585,-0.116807605||Version=EM64W-G09RevC.01|State=1-AG |HF=-234.6117027|RMSD=7.808e-009|RMSF=1.299e-005|Dipole=0.,0.,0.|Quadr upole=-0.1058669,1.8407951,-1.7349282,-0.0632412,-0.8563824,-0.075088| PG=CI [X(C6H10)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 15:17:31 2012.