Entering Link 1 = C:\G09W\l1.exe PID= 5640. 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 05-Mar-2013 ****************************************** %chk=H:\3rdyearlab\mod_3\cope rearrangement\DFT_631Gd_B3LYP_ckaye_anti2.chk --------------------------------------- # opt rb3lyp/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=-5,116=1/1,2,3; 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=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.87017 0.45429 -0.16916 C 2.95606 -0.21907 0.14665 H 1.89032 1.53103 -0.16487 H 3.87267 0.27433 0.40837 H 2.97482 -1.29355 0.15292 C 0.54392 -0.16943 -0.52776 C -0.54392 0.16943 0.52776 H 0.6493 -1.24637 -0.60372 H 0.20985 0.19891 -1.49266 H -0.20985 -0.19891 1.49266 H -0.6493 1.24637 0.60372 C -1.87017 -0.45429 0.16916 C -2.95606 0.21907 -0.14665 H -1.89032 -1.53103 0.16487 H -3.87267 -0.27433 -0.40837 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) 1.3162 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5088 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0747 estimate D2E/DX2 ! ! R6 R(6,7) 1.5532 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.0855 estimate D2E/DX2 ! ! R9 R(7,10) 1.0855 estimate D2E/DX2 ! ! R10 R(7,11) 1.0847 estimate D2E/DX2 ! ! R11 R(7,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6774 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8019 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5122 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8623 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8246 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3127 estimate D2E/DX2 ! ! A7 A(1,6,7) 111.3427 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9779 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.9689 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4043 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3307 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.7302 estimate D2E/DX2 ! ! A13 A(6,7,10) 108.3307 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4043 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.3427 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7302 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9689 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9779 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8019 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5122 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6774 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8623 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8246 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3127 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.2001 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9568 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.0888 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 1.1545 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 114.6261 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -6.8122 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -125.2923 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -64.3041 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 174.2576 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 55.7775 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -58.955 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 58.2281 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.8169 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.2281 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.8169 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.955 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -114.6261 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 64.3041 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 125.2923 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -55.7775 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 6.8122 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -174.2576 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.0888 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -1.1545 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 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 1.870168 0.454291 -0.169159 2 6 0 2.956062 -0.219074 0.146647 3 1 0 1.890325 1.531032 -0.164872 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974819 -1.293553 0.152921 6 6 0 0.543920 -0.169428 -0.527757 7 6 0 -0.543920 0.169428 0.527757 8 1 0 0.649299 -1.246366 -0.603717 9 1 0 0.209849 0.198908 -1.492657 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246366 0.603717 12 6 0 -1.870168 -0.454291 0.169159 13 6 0 -2.956062 0.219074 -0.146647 14 1 0 -1.890325 -1.531032 0.164872 15 1 0 -3.872670 -0.274326 -0.408369 16 1 0 -2.974819 1.293553 -0.152921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076939 2.072610 0.000000 4 H 2.091875 1.073365 2.416114 0.000000 5 H 2.092593 1.074661 3.042269 1.824729 0.000000 6 C 1.508824 2.505138 2.199104 3.486234 2.763376 7 C 2.528767 3.542041 2.873891 4.419449 3.829144 8 H 2.138128 2.634298 3.073543 3.704988 2.445969 9 H 2.138580 3.225479 2.522214 4.127450 3.546889 10 H 2.741308 3.440225 3.186036 4.250482 3.624258 11 H 2.751806 3.918553 2.668605 4.629388 4.448442 12 C 3.863948 4.832011 4.265488 5.793815 4.917166 13 C 4.832011 5.935589 5.020860 6.851473 6.128061 14 H 4.265488 5.020860 4.876298 6.044065 4.870951 15 H 5.793815 6.851473 6.044065 7.807585 6.945644 16 H 4.917166 6.128061 4.870951 6.945644 6.494986 6 7 8 9 10 6 C 0.000000 7 C 1.553168 0.000000 8 H 1.084743 2.169903 0.000000 9 H 1.085499 2.156643 1.752754 0.000000 10 H 2.156643 1.085499 2.496014 3.040806 0.000000 11 H 2.169903 1.084743 3.059079 2.496014 1.752754 12 C 2.528767 1.508824 2.751806 2.741308 2.138580 13 C 3.542041 2.505138 3.918553 3.440225 3.225479 14 H 2.873891 2.199104 2.668605 3.186036 2.522214 15 H 4.419449 3.486234 4.629388 4.250482 4.127450 16 H 3.829144 2.763376 4.448442 3.624258 3.546889 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 C 2.634298 1.316176 0.000000 14 H 3.073543 1.076939 2.072610 0.000000 15 H 3.704988 2.091875 1.073365 2.416114 0.000000 16 H 2.445969 2.092593 1.074661 3.042269 1.824729 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 1.870168 0.454291 -0.169159 2 6 0 2.956062 -0.219074 0.146647 3 1 0 1.890325 1.531032 -0.164872 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974819 -1.293553 0.152921 6 6 0 0.543920 -0.169428 -0.527757 7 6 0 -0.543920 0.169428 0.527757 8 1 0 0.649299 -1.246366 -0.603717 9 1 0 0.209849 0.198908 -1.492657 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246366 0.603717 12 6 0 -1.870168 -0.454291 0.169159 13 6 0 -2.956062 0.219074 -0.146647 14 1 0 -1.890325 -1.531032 0.164872 15 1 0 -3.872670 -0.274326 -0.408369 16 1 0 -2.974819 1.293553 -0.152921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982965 1.3639927 1.3467951 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 213.0951514034 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) = -234.609545873 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 4.758325 0.696086 0.368943 -0.024946 -0.035493 0.389229 2 C 0.696086 4.993768 -0.049090 0.366700 0.370525 -0.032594 3 H 0.368943 -0.049090 0.610570 -0.008985 0.006650 -0.057376 4 H -0.024946 0.366700 -0.008985 0.570556 -0.045744 0.005341 5 H -0.035493 0.370525 0.006650 -0.045744 0.575943 -0.013611 6 C 0.389229 -0.032594 -0.057376 0.005341 -0.013611 5.051670 7 C -0.043176 -0.002439 -0.001890 -0.000113 0.000233 0.355103 8 H -0.037321 -0.007225 0.005548 0.000047 0.007238 0.369319 9 H -0.031333 0.001495 -0.002380 -0.000224 0.000174 0.364655 10 H 0.000366 0.002034 -0.000183 -0.000066 0.000101 -0.043131 11 H -0.002156 0.000078 0.003950 0.000005 0.000025 -0.038286 12 C 0.004243 -0.000024 0.000007 0.000002 -0.000013 -0.043176 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 -0.002439 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 -0.001890 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000233 7 8 9 10 11 12 1 C -0.043176 -0.037321 -0.031333 0.000366 -0.002156 0.004243 2 C -0.002439 -0.007225 0.001495 0.002034 0.000078 -0.000024 3 H -0.001890 0.005548 -0.002380 -0.000183 0.003950 0.000007 4 H -0.000113 0.000047 -0.000224 -0.000066 0.000005 0.000002 5 H 0.000233 0.007238 0.000174 0.000101 0.000025 -0.000013 6 C 0.355103 0.369319 0.364655 -0.043131 -0.038286 -0.043176 7 C 5.051670 -0.038286 -0.043131 0.364655 0.369319 0.389229 8 H -0.038286 0.594811 -0.035763 -0.004709 0.005532 -0.002156 9 H -0.043131 -0.035763 0.592130 0.006383 -0.004709 0.000366 10 H 0.364655 -0.004709 0.006383 0.592130 -0.035763 -0.031333 11 H 0.369319 0.005532 -0.004709 -0.035763 0.594811 -0.037321 12 C 0.389229 -0.002156 0.000366 -0.031333 -0.037321 4.758325 13 C -0.032594 0.000078 0.002034 0.001495 -0.007225 0.696086 14 H -0.057376 0.003950 -0.000183 -0.002380 0.005548 0.368943 15 H 0.005341 0.000005 -0.000066 -0.000224 0.000047 -0.024946 16 H -0.013611 0.000025 0.000101 0.000174 0.007238 -0.035493 13 14 15 16 1 C -0.000024 0.000007 0.000002 -0.000013 2 C -0.000002 0.000001 0.000000 0.000000 3 H 0.000001 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002439 -0.001890 -0.000113 0.000233 7 C -0.032594 -0.057376 0.005341 -0.013611 8 H 0.000078 0.003950 0.000005 0.000025 9 H 0.002034 -0.000183 -0.000066 0.000101 10 H 0.001495 -0.002380 -0.000224 0.000174 11 H -0.007225 0.005548 0.000047 0.007238 12 C 0.696086 0.368943 -0.024946 -0.035493 13 C 4.993768 -0.049090 0.366700 0.370525 14 H -0.049090 0.610570 -0.008985 0.006650 15 H 0.366700 -0.008985 0.570556 -0.045744 16 H 0.370525 0.006650 -0.045744 0.575943 Mulliken atomic charges: 1 1 C -0.042741 2 C -0.339312 3 H 0.124229 4 H 0.137427 5 H 0.133970 6 C -0.302931 7 C -0.302931 8 H 0.138905 9 H 0.150453 10 H 0.150453 11 H 0.138905 12 C -0.042741 13 C -0.339312 14 H 0.124229 15 H 0.137427 16 H 0.133970 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081488 2 C -0.067915 6 C -0.013573 7 C -0.013573 12 C 0.081488 13 C -0.067915 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1217 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= -2.2026 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= -1014.8666 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= -182.6115 XXZZ= -209.6395 YYZZ= -33.1686 XXYZ= 1.1904 YYXZ= 0.2525 ZZXY= 0.1637 N-N= 2.130951514034D+02 E-N=-9.683907720163D+02 KE= 2.325010398194D+02 Symmetry AG KE= 1.178142066011D+02 Symmetry AU KE= 1.146868332182D+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 -0.018969115 -0.001608639 -0.007117825 2 6 0.010346059 -0.004719745 0.002880435 3 1 0.000412390 0.010234400 0.000323069 4 1 0.008676891 0.004417156 0.002548513 5 1 0.000119321 -0.010003755 -0.000000867 6 6 0.003496184 0.008569384 0.012596381 7 6 -0.003496184 -0.008569384 -0.012596381 8 1 0.000987907 -0.008112327 -0.001390062 9 1 -0.002863813 0.002108309 -0.007793501 10 1 0.002863813 -0.002108309 0.007793501 11 1 -0.000987907 0.008112327 0.001390062 12 6 0.018969115 0.001608639 0.007117825 13 6 -0.010346059 0.004719745 -0.002880435 14 1 -0.000412390 -0.010234400 -0.000323069 15 1 -0.008676891 -0.004417156 -0.002548513 16 1 -0.000119321 0.010003755 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.018969115 RMS 0.007198157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022369774 RMS 0.005331769 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=-4.26735756D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351750 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 1.77D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R2 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R3 2.85127 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R4 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R5 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R6 2.93506 -0.00005 0.00000 -0.00019 -0.00019 2.93488 R7 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R8 2.05130 0.00852 0.00000 0.02383 0.02383 2.07513 R9 2.05130 0.00852 0.00000 0.02383 0.02383 2.07513 R10 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R11 2.85127 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R12 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R13 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R14 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R15 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 A1 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A2 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A3 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A4 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A5 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A6 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A7 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A8 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A9 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A10 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A11 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A12 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A13 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A14 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A15 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A16 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A17 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A18 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A19 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A20 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A21 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A22 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A23 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A24 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 D1 -0.00349 0.00004 0.00000 0.00036 0.00036 -0.00313 D2 -3.14084 0.00001 0.00000 -0.00043 -0.00043 -3.14127 D3 -3.12569 0.00009 0.00000 0.00311 0.00311 -3.12258 D4 0.02015 0.00006 0.00000 0.00232 0.00232 0.02247 D5 2.00060 0.00029 0.00000 0.01146 0.01144 2.01204 D6 -0.11890 -0.00060 0.00000 0.00082 0.00083 -0.11807 D7 -2.18676 0.00056 0.00000 0.01569 0.01569 -2.17107 D8 -1.12232 0.00035 0.00000 0.01415 0.01413 -1.10819 D9 3.04137 -0.00054 0.00000 0.00351 0.00352 3.04489 D10 0.97350 0.00062 0.00000 0.01838 0.01838 0.99189 D11 -1.02896 0.00052 0.00000 0.00652 0.00650 -1.02246 D12 1.01627 -0.00031 0.00000 -0.00666 -0.00669 1.00958 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09636 0.00083 0.00000 0.01318 0.01319 1.10955 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01627 0.00031 0.00000 0.00666 0.00669 -1.00958 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09636 -0.00083 0.00000 -0.01318 -0.01319 -1.10955 D19 1.02896 -0.00052 0.00000 -0.00652 -0.00650 1.02246 D20 -2.00060 -0.00029 0.00000 -0.01146 -0.01144 -2.01204 D21 1.12232 -0.00035 0.00000 -0.01415 -0.01413 1.10819 D22 2.18676 -0.00056 0.00000 -0.01569 -0.01569 2.17107 D23 -0.97350 -0.00062 0.00000 -0.01838 -0.01838 -0.99189 D24 0.11890 0.00060 0.00000 -0.00082 -0.00083 0.11807 D25 -3.04137 0.00054 0.00000 -0.00351 -0.00352 -3.04489 D26 3.12569 -0.00009 0.00000 -0.00311 -0.00311 3.12258 D27 -0.02015 -0.00006 0.00000 -0.00232 -0.00232 -0.02247 D28 0.00349 -0.00004 0.00000 -0.00036 -0.00036 0.00313 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 0.078399 0.001800 NO RMS Displacement 0.023482 0.001200 NO Predicted change in Energy=-2.160616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879315 0.452593 -0.167815 2 6 0 2.986476 -0.224117 0.145457 3 1 0 1.898264 1.544058 -0.158487 4 1 0 3.914157 0.278951 0.408791 5 1 0 3.010906 -1.312779 0.148193 6 6 0 0.551175 -0.168518 -0.520399 7 6 0 -0.551175 0.168518 0.520399 8 1 0 0.660828 -1.257109 -0.598921 9 1 0 0.216042 0.195110 -1.500862 10 1 0 -0.216042 -0.195110 1.500862 11 1 0 -0.660828 1.257109 0.598921 12 6 0 -1.879315 -0.452593 0.167815 13 6 0 -2.986476 0.224117 -0.145457 14 1 0 -1.898264 -1.544058 0.158487 15 1 0 -3.914157 -0.278951 -0.408791 16 1 0 -3.010906 1.312779 -0.148193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334871 0.000000 3 H 1.091670 2.098340 0.000000 4 H 2.122077 1.087666 2.446656 0.000000 5 H 2.120589 1.088940 3.081160 1.848616 0.000000 6 C 1.507996 2.525301 2.208743 3.517567 2.794035 7 C 2.541971 3.579066 2.890111 4.468091 3.875719 8 H 2.143279 2.651378 3.093827 3.736190 2.466606 9 H 2.147042 3.249834 2.539981 4.162915 3.578321 10 H 2.755817 3.477655 3.201318 4.298360 3.673159 11 H 2.772627 3.962636 2.684206 4.682247 4.504345 12 C 3.880633 4.871203 4.285229 5.844446 4.965337 13 C 4.871203 5.996807 5.059950 6.923073 6.198135 14 H 4.285229 5.059950 4.904137 6.096742 4.914626 15 H 5.844446 6.923073 6.096742 7.890641 7.023926 16 H 4.965337 6.198135 4.914626 7.023926 6.575989 6 7 8 9 10 6 C 0.000000 7 C 1.553070 0.000000 8 H 1.096914 2.180422 0.000000 9 H 1.098111 2.162134 1.766430 0.000000 10 H 2.162134 1.098111 2.511142 3.057665 0.000000 11 H 2.180422 1.096914 3.082677 2.511142 1.766430 12 C 2.541971 1.507996 2.772627 2.755817 2.147042 13 C 3.579066 2.525301 3.962636 3.477655 3.249834 14 H 2.890111 2.208743 2.684206 3.201318 2.539981 15 H 4.468091 3.517567 4.682247 4.298360 4.162915 16 H 3.875719 2.794035 4.504345 3.673159 3.578321 11 12 13 14 15 11 H 0.000000 12 C 2.143279 0.000000 13 C 2.651378 1.334871 0.000000 14 H 3.093827 1.091670 2.098340 0.000000 15 H 3.736190 2.122077 1.087666 2.446656 0.000000 16 H 2.466606 2.120589 1.088940 3.081160 1.848616 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 1.879315 0.452593 -0.167815 2 6 0 2.986476 -0.224117 0.145457 3 1 0 1.898264 1.544058 -0.158487 4 1 0 3.914157 0.278951 0.408791 5 1 0 3.010906 -1.312779 0.148193 6 6 0 0.551175 -0.168518 -0.520399 7 6 0 -0.551175 0.168518 0.520399 8 1 0 0.660828 -1.257109 -0.598921 9 1 0 0.216042 0.195110 -1.500862 10 1 0 -0.216042 -0.195110 1.500862 11 1 0 -0.660828 1.257109 0.598921 12 6 0 -1.879315 -0.452593 0.167815 13 6 0 -2.986476 0.224117 -0.145457 14 1 0 -1.898264 -1.544058 0.158487 15 1 0 -3.914157 -0.278951 -0.408791 16 1 0 -3.010906 1.312779 -0.148193 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8587209 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 211.4216560792 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 -0.000933447 -0.001788581 -0.000349984 2 6 -0.000556668 0.000966146 -0.000251198 3 1 0.000665966 -0.000001195 0.000371574 4 1 -0.000530942 0.000030584 -0.000319127 5 1 -0.000346470 0.000285208 -0.000044292 6 6 0.001005447 0.001729438 0.002999303 7 6 -0.001005447 -0.001729438 -0.002999303 8 1 -0.000180774 -0.000449830 -0.000385053 9 1 0.000054133 -0.000281519 -0.000770472 10 1 -0.000054133 0.000281519 0.000770472 11 1 0.000180774 0.000449830 0.000385053 12 6 0.000933447 0.001788581 0.000349984 13 6 0.000556668 -0.000966146 0.000251198 14 1 -0.000665966 0.000001195 -0.000371574 15 1 0.000530942 -0.000030584 0.000319127 16 1 0.000346470 -0.000285208 0.000044292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999303 RMS 0.000929284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001982097 RMS 0.000582711 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=-9.91293478D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01793. Iteration 1 RMS(Cart)= 0.00883988 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 3.06D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R2 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R3 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R4 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R5 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R6 2.93488 -0.00154 0.00000 -0.00553 -0.00553 2.92935 R7 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R8 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R9 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R10 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R11 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R12 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R13 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R14 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R15 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 A1 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A2 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A3 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A4 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A5 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A6 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A7 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A8 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A9 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A10 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A11 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A12 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A13 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A14 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A15 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A16 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A17 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A18 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A19 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A20 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A21 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A22 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A23 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A24 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 D1 -0.00313 -0.00010 -0.00001 -0.00240 -0.00241 -0.00554 D2 -3.14127 -0.00001 0.00001 0.00038 0.00038 -3.14088 D3 -3.12258 -0.00017 -0.00006 -0.00588 -0.00593 -3.12851 D4 0.02247 -0.00008 -0.00004 -0.00310 -0.00314 0.01934 D5 2.01204 0.00010 -0.00021 0.01760 0.01740 2.02944 D6 -0.11807 -0.00006 -0.00001 0.01391 0.01390 -0.10417 D7 -2.17107 0.00036 -0.00028 0.02062 0.02034 -2.15073 D8 -1.10819 0.00005 -0.00025 0.01435 0.01409 -1.09409 D9 3.04489 -0.00011 -0.00006 0.01066 0.01059 3.05548 D10 0.99189 0.00030 -0.00033 0.01737 0.01703 1.00892 D11 -1.02246 0.00005 -0.00012 0.00152 0.00140 -1.02106 D12 1.00958 -0.00022 0.00012 -0.00409 -0.00397 1.00560 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10955 0.00027 -0.00024 0.00561 0.00538 1.11493 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00958 0.00022 -0.00012 0.00409 0.00397 -1.00560 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10955 -0.00027 0.00024 -0.00561 -0.00538 -1.11493 D19 1.02246 -0.00005 0.00012 -0.00152 -0.00140 1.02106 D20 -2.01204 -0.00010 0.00021 -0.01760 -0.01740 -2.02944 D21 1.10819 -0.00005 0.00025 -0.01435 -0.01409 1.09409 D22 2.17107 -0.00036 0.00028 -0.02062 -0.02034 2.15073 D23 -0.99189 -0.00030 0.00033 -0.01737 -0.01703 -1.00892 D24 0.11807 0.00006 0.00001 -0.01391 -0.01390 0.10417 D25 -3.04489 0.00011 0.00006 -0.01066 -0.01059 -3.05548 D26 3.12258 0.00017 0.00006 0.00588 0.00593 3.12851 D27 -0.02247 0.00008 0.00004 0.00310 0.00314 -0.01934 D28 0.00313 0.00010 0.00001 0.00240 0.00241 0.00554 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=-5.111607D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878166 0.450626 -0.161470 2 6 0 2.987600 -0.224009 0.142767 3 1 0 1.899161 1.542291 -0.145095 4 1 0 3.914817 0.281098 0.402004 5 1 0 3.013443 -1.312510 0.138856 6 6 0 0.553839 -0.170918 -0.514574 7 6 0 -0.553839 0.170918 0.514574 8 1 0 0.662709 -1.260813 -0.588762 9 1 0 0.225313 0.184688 -1.501434 10 1 0 -0.225313 -0.184688 1.501434 11 1 0 -0.662709 1.260813 0.588762 12 6 0 -1.878166 -0.450626 0.161470 13 6 0 -2.987600 0.224009 -0.142767 14 1 0 -1.899161 -1.542291 0.145095 15 1 0 -3.914817 -0.281098 -0.402004 16 1 0 -3.013443 1.312510 -0.138856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333617 0.000000 3 H 1.091990 2.094607 0.000000 4 H 2.119950 1.087229 2.439834 0.000000 5 H 2.118418 1.088814 3.077684 1.849677 0.000000 6 C 1.504939 2.521529 2.209410 3.512920 2.789240 7 C 2.539669 3.582736 2.886699 4.471431 3.881652 8 H 2.142180 2.648625 3.095649 3.733003 2.461311 9 H 2.144330 3.240472 2.546470 4.152687 3.564523 10 H 2.755630 3.488600 3.194824 4.308872 3.690276 11 H 2.770433 3.965900 2.679730 4.684918 4.509822 12 C 3.876413 4.871076 4.281810 5.843965 4.967011 13 C 4.871076 5.998771 5.061453 6.924116 6.201026 14 H 4.281810 5.061453 4.901643 6.098613 4.917980 15 H 5.843965 6.924116 6.098613 7.890858 7.025463 16 H 4.967011 6.201026 4.917980 7.025463 6.579606 6 7 8 9 10 6 C 0.000000 7 C 1.550144 0.000000 8 H 1.097828 2.178805 0.000000 9 H 1.099217 2.161378 1.764584 0.000000 10 H 2.161378 1.099217 2.513075 3.058875 0.000000 11 H 2.178805 1.097828 3.082513 2.513075 1.764584 12 C 2.539669 1.504939 2.770433 2.755630 2.144330 13 C 3.582736 2.521529 3.965900 3.488600 3.240472 14 H 2.886699 2.209410 2.679730 3.194824 2.546470 15 H 4.471431 3.512920 4.684918 4.308872 4.152687 16 H 3.881652 2.789240 4.509822 3.690276 3.564523 11 12 13 14 15 11 H 0.000000 12 C 2.142180 0.000000 13 C 2.648625 1.333617 0.000000 14 H 3.095649 1.091990 2.094607 0.000000 15 H 3.733003 2.119950 1.087229 2.439834 0.000000 16 H 2.461311 2.118418 1.088814 3.077684 1.849677 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 1.878166 0.450626 -0.161470 2 6 0 2.987600 -0.224009 0.142767 3 1 0 1.899161 1.542291 -0.145095 4 1 0 3.914817 0.281098 0.402004 5 1 0 3.013443 -1.312510 0.138856 6 6 0 0.553839 -0.170918 -0.514574 7 6 0 -0.553839 0.170918 0.514574 8 1 0 0.662709 -1.260813 -0.588762 9 1 0 0.225313 0.184688 -1.501434 10 1 0 -0.225313 -0.184688 1.501434 11 1 0 -0.662709 1.260813 0.588762 12 6 0 -1.878166 -0.450626 0.161470 13 6 0 -2.987600 0.224009 -0.142767 14 1 0 -1.899161 -1.542291 0.145095 15 1 0 -3.914817 -0.281098 -0.402004 16 1 0 -3.013443 1.312510 -0.138856 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9998609 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 211.5726009253 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 -0.000279152 -0.000291539 -0.000185611 2 6 0.000272224 0.000059630 -0.000123825 3 1 0.000113779 -0.000137566 0.000179293 4 1 -0.000232414 -0.000051070 -0.000103759 5 1 -0.000070882 0.000191705 0.000049471 6 6 0.000106063 0.000552135 0.000967954 7 6 -0.000106063 -0.000552135 -0.000967954 8 1 -0.000020062 0.000014498 -0.000096435 9 1 0.000048688 -0.000185065 -0.000194269 10 1 -0.000048688 0.000185065 0.000194269 11 1 0.000020062 -0.000014498 0.000096435 12 6 0.000279152 0.000291539 0.000185611 13 6 -0.000272224 -0.000059630 0.000123825 14 1 -0.000113779 0.000137566 -0.000179293 15 1 0.000232414 0.000051070 0.000103759 16 1 0.000070882 -0.000191705 -0.000049471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967954 RMS 0.000274113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000416948 RMS 0.000141950 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=-4.72941166D-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 1.57D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R2 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R3 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R4 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R5 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R6 2.92935 -0.00042 -0.00280 -0.00034 -0.00314 2.92621 R7 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R8 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R9 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R10 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R11 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R12 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R13 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R14 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 A1 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A2 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A3 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A4 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A5 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A6 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A7 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A8 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A9 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A10 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A11 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A12 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A13 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A14 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A15 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A16 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A17 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A18 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A19 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A20 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A21 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A23 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A24 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 D1 -0.00554 -0.00002 -0.00122 0.00031 -0.00091 -0.00645 D2 -3.14088 -0.00005 0.00019 -0.00207 -0.00188 3.14043 D3 -3.12851 -0.00004 -0.00300 0.00002 -0.00298 -3.13149 D4 0.01934 -0.00007 -0.00159 -0.00236 -0.00395 0.01539 D5 2.02944 0.00009 0.00882 0.01267 0.02149 2.05093 D6 -0.10417 -0.00002 0.00704 0.01148 0.01852 -0.08565 D7 -2.15073 0.00019 0.01030 0.01380 0.02411 -2.12663 D8 -1.09409 0.00007 0.00714 0.01238 0.01952 -1.07457 D9 3.05548 -0.00004 0.00536 0.01119 0.01655 3.07203 D10 1.00892 0.00018 0.00863 0.01351 0.02214 1.03105 D11 -1.02106 0.00006 0.00071 0.00111 0.00183 -1.01923 D12 1.00560 -0.00006 -0.00201 -0.00038 -0.00240 1.00321 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11493 0.00011 0.00272 0.00149 0.00422 1.11915 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00560 0.00006 0.00201 0.00038 0.00240 -1.00321 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11493 -0.00011 -0.00272 -0.00149 -0.00422 -1.11915 D19 1.02106 -0.00006 -0.00071 -0.00111 -0.00183 1.01923 D20 -2.02944 -0.00009 -0.00882 -0.01267 -0.02149 -2.05093 D21 1.09409 -0.00007 -0.00714 -0.01238 -0.01952 1.07457 D22 2.15073 -0.00019 -0.01030 -0.01380 -0.02411 2.12663 D23 -1.00892 -0.00018 -0.00863 -0.01351 -0.02214 -1.03105 D24 0.10417 0.00002 -0.00704 -0.01148 -0.01852 0.08565 D25 -3.05548 0.00004 -0.00536 -0.01119 -0.01655 -3.07203 D26 3.12851 0.00004 0.00300 -0.00002 0.00298 3.13149 D27 -0.01934 0.00007 0.00159 0.00236 0.00395 -0.01539 D28 0.00554 0.00002 0.00122 -0.00031 0.00091 0.00645 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=-1.661375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879777 0.447729 -0.154597 2 6 0 2.993430 -0.224576 0.138375 3 1 0 1.899277 1.539163 -0.128568 4 1 0 3.919334 0.282830 0.395983 5 1 0 3.022877 -1.312654 0.126966 6 6 0 0.557331 -0.174439 -0.508332 7 6 0 -0.557331 0.174439 0.508332 8 1 0 0.666109 -1.265060 -0.575394 9 1 0 0.235842 0.171554 -1.501508 10 1 0 -0.235842 -0.171554 1.501508 11 1 0 -0.666109 1.265060 0.575394 12 6 0 -1.879777 -0.447729 0.154597 13 6 0 -2.993430 0.224576 -0.138375 14 1 0 -1.899277 -1.539163 0.128568 15 1 0 -3.919334 -0.282830 -0.395983 16 1 0 -3.022877 1.312654 -0.126966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333436 0.000000 3 H 1.091918 2.092655 0.000000 4 H 2.118991 1.086794 2.436012 0.000000 5 H 2.117759 1.088536 3.075814 1.849750 0.000000 6 C 1.503691 2.520977 2.209405 3.511402 2.788916 7 C 2.540404 3.592212 2.881498 4.479386 3.895481 8 H 2.140959 2.647356 3.095807 3.731355 2.459660 9 H 2.143120 3.232712 2.553886 4.144993 3.552796 10 H 2.757179 3.505588 3.184719 4.323672 3.716279 11 H 2.771723 3.975202 2.674304 4.692894 4.522645 12 C 3.877072 4.878340 4.278921 5.849929 4.978440 13 C 4.878340 6.010060 5.066243 6.933631 6.215258 14 H 4.278921 5.066243 4.896041 6.103065 4.927363 15 H 5.849929 6.933631 6.103065 7.898854 7.037635 16 H 4.978440 6.215258 4.927363 7.037635 6.596049 6 7 8 9 10 6 C 0.000000 7 C 1.548481 0.000000 8 H 1.098082 2.177941 0.000000 9 H 1.099757 2.160692 1.762577 0.000000 10 H 2.160692 1.099757 2.514517 3.059137 0.000000 11 H 2.177941 1.098082 3.082308 2.514517 1.762577 12 C 2.540404 1.503691 2.771723 2.757179 2.143120 13 C 3.592212 2.520977 3.975202 3.505588 3.232712 14 H 2.881498 2.209405 2.674304 3.184719 2.553886 15 H 4.479386 3.511402 4.692894 4.323672 4.144993 16 H 3.895481 2.788916 4.522645 3.716279 3.552796 11 12 13 14 15 11 H 0.000000 12 C 2.140959 0.000000 13 C 2.647356 1.333436 0.000000 14 H 3.095807 1.091918 2.092655 0.000000 15 H 3.731355 2.118991 1.086794 2.436012 0.000000 16 H 2.459660 2.117759 1.088536 3.075814 1.849750 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 1.879777 0.447729 -0.154597 2 6 0 2.993430 -0.224576 0.138375 3 1 0 1.899277 1.539163 -0.128568 4 1 0 3.919334 0.282830 0.395983 5 1 0 3.022877 -1.312654 0.126966 6 6 0 0.557331 -0.174439 -0.508332 7 6 0 -0.557331 0.174439 0.508332 8 1 0 0.666109 -1.265060 -0.575394 9 1 0 0.235842 0.171554 -1.501508 10 1 0 -0.235842 -0.171554 1.501508 11 1 0 -0.666109 1.265060 0.575394 12 6 0 -1.879777 -0.447729 0.154597 13 6 0 -2.993430 0.224576 -0.138375 14 1 0 -1.899277 -1.539163 0.128568 15 1 0 -3.919334 -0.282830 -0.395983 16 1 0 -3.022877 1.312654 -0.126966 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1647972 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 211.5525412304 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 0.000191248 0.000246491 0.000140595 2 6 0.000031308 -0.000151867 -0.000070687 3 1 -0.000113925 -0.000030584 0.000014551 4 1 0.000037958 0.000000642 -0.000022089 5 1 0.000048369 0.000002075 0.000031038 6 6 -0.000320540 -0.000224872 -0.000254711 7 6 0.000320540 0.000224872 0.000254711 8 1 0.000021448 0.000066919 0.000082908 9 1 0.000065303 -0.000002312 0.000046661 10 1 -0.000065303 0.000002312 -0.000046661 11 1 -0.000021448 -0.000066919 -0.000082908 12 6 -0.000191248 -0.000246491 -0.000140595 13 6 -0.000031308 0.000151867 0.000070687 14 1 0.000113925 0.000030584 -0.000014551 15 1 -0.000037958 -0.000000642 0.000022089 16 1 -0.000048369 -0.000002075 -0.000031038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320540 RMS 0.000129414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226039 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=-6.92653602D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36538 -0.48889 0.12351 Iteration 1 RMS(Cart)= 0.00611884 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 3.54D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R2 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R3 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R4 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R5 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R6 2.92621 0.00000 -0.00047 -0.00033 -0.00079 2.92541 R7 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R8 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R9 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R10 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R11 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R12 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A2 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A3 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A4 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A5 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A6 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A7 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A8 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A9 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A10 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A11 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A12 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A13 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A14 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A15 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A16 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A17 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A18 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A19 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A20 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A21 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A22 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A24 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 D1 -0.00645 -0.00001 -0.00004 -0.00033 -0.00036 -0.00681 D2 3.14043 0.00000 -0.00073 0.00085 0.00012 3.14055 D3 -3.13149 -0.00003 -0.00036 -0.00229 -0.00265 -3.13414 D4 0.01539 -0.00003 -0.00106 -0.00111 -0.00216 0.01322 D5 2.05093 0.00005 0.00570 0.00632 0.01202 2.06295 D6 -0.08565 0.00006 0.00505 0.00661 0.01166 -0.07399 D7 -2.12663 0.00004 0.00630 0.00600 0.01229 -2.11433 D8 -1.07457 0.00002 0.00539 0.00440 0.00979 -1.06478 D9 3.07203 0.00003 0.00474 0.00470 0.00944 3.08147 D10 1.03105 0.00002 0.00599 0.00408 0.01007 1.04112 D11 -1.01923 -0.00003 0.00049 -0.00079 -0.00030 -1.01953 D12 1.00321 0.00002 -0.00038 0.00032 -0.00006 1.00315 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11915 -0.00005 0.00088 -0.00112 -0.00024 1.11892 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00321 -0.00002 0.00038 -0.00032 0.00006 -1.00315 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11915 0.00005 -0.00088 0.00112 0.00024 -1.11892 D19 1.01923 0.00003 -0.00049 0.00079 0.00030 1.01953 D20 -2.05093 -0.00005 -0.00570 -0.00632 -0.01202 -2.06295 D21 1.07457 -0.00002 -0.00539 -0.00440 -0.00979 1.06478 D22 2.12663 -0.00004 -0.00630 -0.00600 -0.01229 2.11433 D23 -1.03105 -0.00002 -0.00599 -0.00408 -0.01007 -1.04112 D24 0.08565 -0.00006 -0.00505 -0.00661 -0.01166 0.07399 D25 -3.07203 -0.00003 -0.00474 -0.00470 -0.00944 -3.08147 D26 3.13149 0.00003 0.00036 0.00229 0.00265 3.13414 D27 -0.01539 0.00003 0.00106 0.00111 0.00216 -0.01322 D28 0.00645 0.00001 0.00004 0.00033 0.00036 0.00681 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=-2.461272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880517 0.446318 -0.150476 2 6 0 2.996412 -0.225046 0.136365 3 1 0 1.897747 1.537656 -0.120023 4 1 0 3.922018 0.283407 0.392938 5 1 0 3.028347 -1.312972 0.120332 6 6 0 0.558784 -0.176839 -0.505582 7 6 0 -0.558784 0.176839 0.505582 8 1 0 0.667560 -1.267732 -0.567728 9 1 0 0.241216 0.165010 -1.501499 10 1 0 -0.241216 -0.165010 1.501499 11 1 0 -0.667560 1.267732 0.567728 12 6 0 -1.880517 -0.446318 0.150476 13 6 0 -2.996412 0.225046 -0.136365 14 1 0 -1.897747 -1.537656 0.120023 15 1 0 -3.922018 -0.283407 -0.392938 16 1 0 -3.028347 1.312972 -0.120332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333502 0.000000 3 H 1.091898 2.092825 0.000000 4 H 2.118859 1.086785 2.435968 0.000000 5 H 2.118007 1.088513 3.076053 1.849699 0.000000 6 C 1.503796 2.521200 2.209292 3.511482 2.789500 7 C 2.540319 3.596839 2.877108 4.483484 3.903263 8 H 2.140872 2.646977 3.095804 3.731006 2.459428 9 H 2.142826 3.228908 2.556703 4.141402 3.547233 10 H 2.757625 3.514175 3.178611 4.331569 3.730346 11 H 2.771866 3.979843 2.669581 4.697198 4.529893 12 C 3.877209 4.881967 4.276050 5.853264 4.984871 13 C 4.881967 6.015887 5.067150 6.938893 6.223272 14 H 4.276050 5.067150 4.890904 6.104131 4.931216 15 H 5.853264 6.938893 6.104131 7.903655 7.044928 16 H 4.984871 6.223272 4.931216 7.044928 6.605834 6 7 8 9 10 6 C 0.000000 7 C 1.548063 0.000000 8 H 1.098063 2.177774 0.000000 9 H 1.099800 2.160674 1.762512 0.000000 10 H 2.160674 1.099800 2.514671 3.059354 0.000000 11 H 2.177774 1.098063 3.082270 2.514671 1.762512 12 C 2.540319 1.503796 2.771866 2.757625 2.142826 13 C 3.596839 2.521200 3.979843 3.514175 3.228908 14 H 2.877108 2.209292 2.669581 3.178611 2.556703 15 H 4.483484 3.511482 4.697198 4.331569 4.141402 16 H 3.903263 2.789500 4.529893 3.730346 3.547233 11 12 13 14 15 11 H 0.000000 12 C 2.140872 0.000000 13 C 2.646977 1.333502 0.000000 14 H 3.095804 1.091898 2.092825 0.000000 15 H 3.731006 2.118859 1.086785 2.435968 0.000000 16 H 2.459428 2.118007 1.088513 3.076053 1.849699 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 1.880517 0.446318 -0.150476 2 6 0 2.996412 -0.225046 0.136365 3 1 0 1.897747 1.537656 -0.120023 4 1 0 3.922018 0.283407 0.392938 5 1 0 3.028347 -1.312972 0.120332 6 6 0 0.558784 -0.176839 -0.505582 7 6 0 -0.558784 0.176839 0.505582 8 1 0 0.667560 -1.267732 -0.567728 9 1 0 0.241216 0.165010 -1.501499 10 1 0 -0.241216 -0.165010 1.501499 11 1 0 -0.667560 1.267732 0.567728 12 6 0 -1.880517 -0.446318 0.150476 13 6 0 -2.996412 0.225046 -0.136365 14 1 0 -1.897747 -1.537656 0.120023 15 1 0 -3.922018 -0.283407 -0.392938 16 1 0 -3.028347 1.312972 -0.120332 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2389444 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 211.5195887837 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 0.000225505 0.000129295 0.000048803 2 6 -0.000029434 -0.000046777 -0.000065799 3 1 -0.000081384 -0.000015505 0.000004381 4 1 0.000043011 -0.000005972 0.000021399 5 1 0.000024839 -0.000004792 0.000021237 6 6 -0.000178195 -0.000188118 -0.000227002 7 6 0.000178195 0.000188118 0.000227002 8 1 0.000014434 0.000051532 0.000060547 9 1 0.000031189 0.000014226 0.000053988 10 1 -0.000031189 -0.000014226 -0.000053988 11 1 -0.000014434 -0.000051532 -0.000060547 12 6 -0.000225505 -0.000129295 -0.000048803 13 6 0.000029434 0.000046777 0.000065799 14 1 0.000081384 0.000015505 -0.000004381 15 1 -0.000043011 0.000005972 -0.000021399 16 1 -0.000024839 0.000004792 -0.000021237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227002 RMS 0.000095076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195634 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 0.21762 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=-3.26539938D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50861 -0.46039 -0.15745 0.10924 Iteration 1 RMS(Cart)= 0.00309838 RMS(Int)= 0.00000345 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 1.56D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R2 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R3 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R4 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R5 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R6 2.92541 0.00009 0.00005 0.00010 0.00015 2.92557 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R9 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R12 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A2 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A3 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A4 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A5 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A6 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A7 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A8 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A9 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A10 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A11 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A12 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A13 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A14 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A15 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A16 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A17 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A18 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A24 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 D1 -0.00681 0.00001 0.00003 0.00007 0.00011 -0.00671 D2 3.14055 -0.00002 -0.00007 -0.00074 -0.00081 3.13974 D3 -3.13414 0.00002 -0.00084 0.00100 0.00016 -3.13398 D4 0.01322 -0.00001 -0.00095 0.00019 -0.00076 0.01246 D5 2.06295 0.00001 0.00525 0.00050 0.00575 2.06870 D6 -0.07399 0.00002 0.00531 0.00057 0.00587 -0.06812 D7 -2.11433 0.00000 0.00519 0.00036 0.00555 -2.10878 D8 -1.06478 0.00002 0.00438 0.00140 0.00578 -1.05900 D9 3.08147 0.00003 0.00444 0.00147 0.00591 3.08738 D10 1.04112 0.00001 0.00433 0.00126 0.00559 1.04671 D11 -1.01953 -0.00002 -0.00022 -0.00030 -0.00052 -1.02005 D12 1.00315 0.00002 0.00029 0.00001 0.00030 1.00345 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11892 -0.00003 -0.00050 -0.00031 -0.00082 1.11810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00315 -0.00002 -0.00029 -0.00001 -0.00030 -1.00345 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11892 0.00003 0.00050 0.00031 0.00082 -1.11810 D19 1.01953 0.00002 0.00022 0.00030 0.00052 1.02005 D20 -2.06295 -0.00001 -0.00525 -0.00050 -0.00575 -2.06870 D21 1.06478 -0.00002 -0.00438 -0.00140 -0.00578 1.05900 D22 2.11433 0.00000 -0.00519 -0.00036 -0.00555 2.10878 D23 -1.04112 -0.00001 -0.00433 -0.00126 -0.00559 -1.04671 D24 0.07399 -0.00002 -0.00531 -0.00057 -0.00587 0.06812 D25 -3.08147 -0.00003 -0.00444 -0.00147 -0.00591 -3.08738 D26 3.13414 -0.00002 0.00084 -0.00100 -0.00016 3.13398 D27 -0.01322 0.00001 0.00095 -0.00019 0.00076 -0.01246 D28 0.00681 -0.00001 -0.00003 -0.00007 -0.00011 0.00671 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=-7.581622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881128 0.445619 -0.148916 2 6 0 2.998072 -0.225257 0.135031 3 1 0 1.896504 1.536871 -0.115699 4 1 0 3.923404 0.283523 0.392206 5 1 0 3.031256 -1.313105 0.116808 6 6 0 0.559398 -0.178244 -0.504470 7 6 0 -0.559398 0.178244 0.504470 8 1 0 0.668190 -1.269202 -0.563680 9 1 0 0.243606 0.161687 -1.501520 10 1 0 -0.243606 -0.161687 1.501520 11 1 0 -0.668190 1.269202 0.563680 12 6 0 -1.881128 -0.445619 0.148916 13 6 0 -2.998072 0.225257 -0.135031 14 1 0 -1.896504 -1.536871 0.115699 15 1 0 -3.923404 -0.283523 -0.392206 16 1 0 -3.031256 1.313105 -0.116808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333516 0.000000 3 H 1.091866 2.093183 0.000000 4 H 2.118958 1.086846 2.436631 0.000000 5 H 2.118140 1.088507 3.076376 1.849593 0.000000 6 C 1.504192 2.521568 2.209212 3.511950 2.789978 7 C 2.540584 3.599290 2.874358 4.485443 3.907326 8 H 2.140994 2.646955 3.095721 3.731098 2.459486 9 H 2.142809 3.227245 2.558066 4.140285 3.544713 10 H 2.758125 3.518495 3.174991 4.335062 3.737367 11 H 2.772202 3.982289 2.666619 4.699330 4.533642 12 C 3.877831 4.884193 4.274434 5.855205 4.988494 13 C 4.884193 6.019107 5.067305 6.941773 6.227582 14 H 4.274434 5.067305 4.887571 6.104230 4.932838 15 H 5.855205 6.941773 6.104230 7.906278 7.048860 16 H 4.988494 6.227582 4.932838 7.048860 6.611021 6 7 8 9 10 6 C 0.000000 7 C 1.548143 0.000000 8 H 1.097967 2.177847 0.000000 9 H 1.099721 2.160807 1.762742 0.000000 10 H 2.160807 1.099721 2.514560 3.059444 0.000000 11 H 2.177847 1.097967 3.082263 2.514560 1.762742 12 C 2.540584 1.504192 2.772202 2.758125 2.142809 13 C 3.599290 2.521568 3.982289 3.518495 3.227245 14 H 2.874358 2.209212 2.666619 3.174991 2.558066 15 H 4.485443 3.511950 4.699330 4.335062 4.140285 16 H 3.907326 2.789978 4.533642 3.737367 3.544713 11 12 13 14 15 11 H 0.000000 12 C 2.140994 0.000000 13 C 2.646955 1.333516 0.000000 14 H 3.095721 1.091866 2.093183 0.000000 15 H 3.731098 2.118958 1.086846 2.436631 0.000000 16 H 2.459486 2.118140 1.088507 3.076376 1.849593 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 1.881128 0.445619 -0.148916 2 6 0 2.998072 -0.225257 0.135031 3 1 0 1.896504 1.536871 -0.115699 4 1 0 3.923404 0.283523 0.392206 5 1 0 3.031256 -1.313105 0.116808 6 6 0 0.559398 -0.178244 -0.504470 7 6 0 -0.559398 0.178244 0.504470 8 1 0 0.668190 -1.269202 -0.563680 9 1 0 0.243606 0.161687 -1.501520 10 1 0 -0.243606 -0.161687 1.501520 11 1 0 -0.668190 1.269202 0.563680 12 6 0 -1.881128 -0.445619 0.148916 13 6 0 -2.998072 0.225257 -0.135031 14 1 0 -1.896504 -1.536871 0.115699 15 1 0 -3.923404 -0.283523 -0.392206 16 1 0 -3.031256 1.313105 -0.116808 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705822 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 211.4885460068 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 0.000018656 -0.000006630 0.000027083 2 6 -0.000013828 0.000014247 0.000006031 3 1 -0.000007900 0.000002356 -0.000016128 4 1 0.000009160 -0.000006562 -0.000009581 5 1 0.000002728 -0.000005158 -0.000005325 6 6 -0.000012821 -0.000015045 -0.000036161 7 6 0.000012821 0.000015045 0.000036161 8 1 0.000001158 0.000003924 0.000008705 9 1 -0.000008722 -0.000003646 0.000002367 10 1 0.000008722 0.000003646 -0.000002367 11 1 -0.000001158 -0.000003924 -0.000008705 12 6 -0.000018656 0.000006630 -0.000027083 13 6 0.000013828 -0.000014247 -0.000006031 14 1 0.000007900 -0.000002356 0.000016128 15 1 -0.000009160 0.000006562 0.000009581 16 1 -0.000002728 0.000005158 0.000005325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036161 RMS 0.000012992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015502 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=-8.47084951D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90025 0.20412 -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 1.10D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R2 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R3 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R4 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R5 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R6 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R9 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A2 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A3 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A4 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A5 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A6 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A7 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A8 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A9 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A10 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A11 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A12 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A13 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A14 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A17 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A18 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A19 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 D1 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D2 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D3 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D4 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250 D5 2.06870 0.00000 -0.00010 0.00004 -0.00006 2.06864 D6 -0.06812 0.00001 -0.00004 0.00009 0.00005 -0.06807 D7 -2.10878 0.00000 -0.00016 0.00007 -0.00009 -2.10887 D8 -1.05900 0.00000 -0.00026 0.00000 -0.00027 -1.05926 D9 3.08738 0.00000 -0.00020 0.00004 -0.00016 3.08722 D10 1.04671 -0.00001 -0.00031 0.00002 -0.00029 1.04642 D11 -1.02005 0.00000 -0.00005 0.00008 0.00003 -1.02001 D12 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D19 1.02005 0.00000 0.00005 -0.00008 -0.00003 1.02001 D20 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864 D21 1.05900 0.00000 0.00026 0.00000 0.00027 1.05926 D22 2.10878 0.00000 0.00016 -0.00007 0.00009 2.10887 D23 -1.04671 0.00001 0.00031 -0.00002 0.00029 -1.04642 D24 0.06812 -0.00001 0.00004 -0.00009 -0.00005 0.06807 D25 -3.08738 0.00000 0.00020 -0.00004 0.00016 -3.08722 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D27 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 D28 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 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=-1.572576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(7,11) 1.098 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9818 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.2867 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.7269 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8702 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6516 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4776 -DE/DX = 0.0 ! ! A7 A(1,6,7) 112.6721 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7419 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.7812 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.6059 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.19 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.6601 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.19 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.6059 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.6721 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7812 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7419 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.2867 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7269 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9818 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8702 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4776 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.3842 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.8937 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.564 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.7139 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 118.5276 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -3.9027 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -120.8241 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -60.676 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 176.8937 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 59.9723 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.4443 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 57.4933 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.0624 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -57.4933 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.0624 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.4443 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -118.5276 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 60.676 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 120.8241 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -59.9723 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 3.9027 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -176.8937 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.564 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.7139 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3842 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881128 0.445619 -0.148916 2 6 0 2.998072 -0.225257 0.135031 3 1 0 1.896504 1.536871 -0.115699 4 1 0 3.923404 0.283523 0.392206 5 1 0 3.031256 -1.313105 0.116808 6 6 0 0.559398 -0.178244 -0.504470 7 6 0 -0.559398 0.178244 0.504470 8 1 0 0.668190 -1.269202 -0.563680 9 1 0 0.243606 0.161687 -1.501520 10 1 0 -0.243606 -0.161687 1.501520 11 1 0 -0.668190 1.269202 0.563680 12 6 0 -1.881128 -0.445619 0.148916 13 6 0 -2.998072 0.225257 -0.135031 14 1 0 -1.896504 -1.536871 0.115699 15 1 0 -3.923404 -0.283523 -0.392206 16 1 0 -3.031256 1.313105 -0.116808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333516 0.000000 3 H 1.091866 2.093183 0.000000 4 H 2.118958 1.086846 2.436631 0.000000 5 H 2.118140 1.088507 3.076376 1.849593 0.000000 6 C 1.504192 2.521568 2.209212 3.511950 2.789978 7 C 2.540584 3.599290 2.874358 4.485443 3.907326 8 H 2.140994 2.646955 3.095721 3.731098 2.459486 9 H 2.142809 3.227245 2.558066 4.140285 3.544713 10 H 2.758125 3.518495 3.174991 4.335062 3.737367 11 H 2.772202 3.982289 2.666619 4.699330 4.533642 12 C 3.877831 4.884193 4.274434 5.855205 4.988494 13 C 4.884193 6.019107 5.067305 6.941773 6.227582 14 H 4.274434 5.067305 4.887571 6.104230 4.932838 15 H 5.855205 6.941773 6.104230 7.906278 7.048860 16 H 4.988494 6.227582 4.932838 7.048860 6.611021 6 7 8 9 10 6 C 0.000000 7 C 1.548143 0.000000 8 H 1.097967 2.177847 0.000000 9 H 1.099721 2.160807 1.762742 0.000000 10 H 2.160807 1.099721 2.514560 3.059444 0.000000 11 H 2.177847 1.097967 3.082263 2.514560 1.762742 12 C 2.540584 1.504192 2.772202 2.758125 2.142809 13 C 3.599290 2.521568 3.982289 3.518495 3.227245 14 H 2.874358 2.209212 2.666619 3.174991 2.558066 15 H 4.485443 3.511950 4.699330 4.335062 4.140285 16 H 3.907326 2.789978 4.533642 3.737367 3.544713 11 12 13 14 15 11 H 0.000000 12 C 2.140994 0.000000 13 C 2.646955 1.333516 0.000000 14 H 3.095721 1.091866 2.093183 0.000000 15 H 3.731098 2.118958 1.086846 2.436631 0.000000 16 H 2.459486 2.118140 1.088507 3.076376 1.849593 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 1.881128 0.445619 -0.148916 2 6 0 2.998072 -0.225257 0.135031 3 1 0 1.896504 1.536871 -0.115699 4 1 0 3.923404 0.283523 0.392206 5 1 0 3.031256 -1.313105 0.116808 6 6 0 0.559398 -0.178244 -0.504470 7 6 0 -0.559398 0.178244 0.504470 8 1 0 0.668190 -1.269202 -0.563680 9 1 0 0.243606 0.161687 -1.501520 10 1 0 -0.243606 -0.161687 1.501520 11 1 0 -0.668190 1.269202 0.563680 12 6 0 -1.881128 -0.445619 0.148916 13 6 0 -2.998072 0.225257 -0.135031 14 1 0 -1.896504 -1.536871 0.115699 15 1 0 -3.923404 -0.283523 -0.392206 16 1 0 -3.031256 1.313105 -0.116808 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705822 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 4.770364 0.684998 0.367102 -0.024702 -0.035273 0.388354 2 C 0.684998 5.007037 -0.047489 0.365378 0.368722 -0.032351 3 H 0.367102 -0.047489 0.610139 -0.008201 0.006120 -0.056889 4 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.004904 5 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.012410 6 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 5.054573 7 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.351923 8 H -0.037936 -0.006777 0.005400 0.000054 0.007090 0.367797 9 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.363102 10 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.043998 11 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.038447 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 -0.041045 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001603 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002103 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.041045 -0.037936 -0.032383 0.000499 -0.002063 0.003961 2 C -0.001603 -0.006777 0.000825 0.001655 0.000082 -0.000045 3 H -0.002103 0.005400 -0.001959 -0.000168 0.004040 0.000030 4 H -0.000103 0.000054 -0.000207 -0.000051 0.000005 0.000002 5 H 0.000191 0.007090 0.000154 0.000066 0.000020 -0.000008 6 C 0.351923 0.367797 0.363102 -0.043998 -0.038447 -0.041045 7 C 5.054573 -0.038447 -0.043998 0.363102 0.367797 0.388354 8 H -0.038447 0.597700 -0.035492 -0.004591 0.005352 -0.002063 9 H -0.043998 -0.035492 0.596267 0.006300 -0.004591 0.000499 10 H 0.363102 -0.004591 0.006300 0.596267 -0.035492 -0.032383 11 H 0.367797 0.005352 -0.004591 -0.035492 0.597700 -0.037936 12 C 0.388354 -0.002063 0.000499 -0.032383 -0.037936 4.770364 13 C -0.032351 0.000082 0.001655 0.000825 -0.006777 0.684998 14 H -0.056889 0.004040 -0.000168 -0.001959 0.005400 0.367102 15 H 0.004904 0.000005 -0.000051 -0.000207 0.000054 -0.024702 16 H -0.012410 0.000020 0.000066 0.000154 0.007090 -0.035273 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001603 -0.002103 -0.000103 0.000191 7 C -0.032351 -0.056889 0.004904 -0.012410 8 H 0.000082 0.004040 0.000005 0.000020 9 H 0.001655 -0.000168 -0.000051 0.000066 10 H 0.000825 -0.001959 -0.000207 0.000154 11 H -0.006777 0.005400 0.000054 0.007090 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047489 0.365378 0.368722 14 H -0.047489 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.041853 2 C -0.340432 3 H 0.123974 4 H 0.138252 5 H 0.134207 6 C -0.301896 7 C -0.301896 8 H 0.137767 9 H 0.149982 10 H 0.149982 11 H 0.137767 12 C -0.041853 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082121 2 C -0.067973 6 C -0.014148 7 C -0.014148 12 C 0.082121 13 C -0.067973 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= 2.114885460068D+02 E-N=-9.649437534924D+02 KE= 2.322230917370D+02 Symmetry AG KE= 1.176805830844D+02 Symmetry AU KE= 1.145425086526D+02 1|1|UNPC-CHWS-269|FOpt|RB3LYP|6-31G(d)|C6H10|CK1510|05-Mar-2013|0||# o pt rb3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,1.881 1275412,0.4456189355,-0.1489162612|C,2.9980722424,-0.2252567623,0.1350 314833|H,1.8965041438,1.5368713037,-0.1156988317|H,3.9234038169,0.2835 230298,0.392206424|H,3.0312557212,-1.3131053585,0.1168075758|C,0.55939 79188,-0.1782439179,-0.504470013|C,-0.5593979188,0.1782439179,0.504470 013|H,0.6681901267,-1.2692018584,-0.5636802403|H,0.2436058805,0.161687 3228,-1.5015199963|H,-0.2436058805,-0.1616873228,1.5015199963|H,-0.668 1901267,1.2692018584,0.5636802403|C,-1.8811275412,-0.4456189355,0.1489 162612|C,-2.9980722424,0.2252567623,-0.1350314833|H,-1.8965041438,-1.5 368713037,0.1156988317|H,-3.9234038169,-0.2835230298,-0.392206424|H,-3 .0312557212,1.3131053585,-0.1168075758||Version=EM64W-G09RevC.01|State =1-AG|HF=-234.6117027|RMSD=7.808e-009|RMSF=1.299e-005|Dipole=0.,0.,0.| Quadrupole=-0.1058669,1.8407951,-1.7349282,0.0632411,0.8563824,-0.0750 88|PG=CI [X(C6H10)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 16:49:19 2013.