Entering Link 1 = C:\G09W\l1.exe PID= 4724. 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 04-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\15_anti2_opt631G.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.95606 0.21907 0.14665 H 2.97482 1.29355 0.15292 H 3.87267 -0.27433 0.40837 C 0.54392 0.16943 -0.52776 H 0.6493 1.24637 -0.60372 H 0.20985 -0.19891 -1.49266 C -0.54392 -0.16943 0.52776 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 C 1.87017 -0.45429 -0.16916 H 1.89032 -1.53103 -0.16487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0847 estimate D2E/DX2 ! ! R5 R(4,6) 1.0855 estimate D2E/DX2 ! ! R6 R(4,7) 1.5532 estimate D2E/DX2 ! ! R7 R(4,15) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.0855 estimate D2E/DX2 ! ! R9 R(7,9) 1.0847 estimate D2E/DX2 ! ! R10 R(7,10) 1.5088 estimate D2E/DX2 ! ! R11 R(10,11) 1.3162 estimate D2E/DX2 ! ! R12 R(10,12) 1.0769 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(11,14) 1.0747 estimate D2E/DX2 ! ! R15 R(15,16) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3127 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.8246 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8623 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.7302 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4043 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.9779 estimate D2E/DX2 ! ! A7 A(6,4,7) 108.3307 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.9689 estimate D2E/DX2 ! ! A9 A(7,4,15) 111.3427 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.3307 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4043 estimate D2E/DX2 ! ! A12 A(4,7,10) 111.3427 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.7302 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.9689 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.9779 estimate D2E/DX2 ! ! A16 A(7,10,11) 124.8019 estimate D2E/DX2 ! ! A17 A(7,10,12) 115.5122 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.6774 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.8623 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.8246 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.3127 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.8019 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.6774 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.5122 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -1.1545 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9568 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.0888 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.2001 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -62.8169 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,7,10) 58.2281 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 180.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 62.8169 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -58.955 estimate D2E/DX2 ! ! D11 D(15,4,7,8) 58.955 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -58.2281 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 6.8122 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -174.2576 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 125.2923 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -55.7775 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -114.6261 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 64.3041 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 114.6261 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -64.3041 estimate D2E/DX2 ! ! D22 D(8,7,10,11) -125.2923 estimate D2E/DX2 ! ! D23 D(8,7,10,12) 55.7775 estimate D2E/DX2 ! ! D24 D(9,7,10,11) -6.8122 estimate D2E/DX2 ! ! D25 D(9,7,10,12) 174.2576 estimate D2E/DX2 ! ! D26 D(7,10,11,13) -179.0888 estimate D2E/DX2 ! ! D27 D(7,10,11,14) 1.1545 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -0.2001 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -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 2.956062 0.219074 0.146647 2 1 0 2.974819 1.293553 0.152921 3 1 0 3.872670 -0.274326 0.408369 4 6 0 0.543920 0.169428 -0.527757 5 1 0 0.649299 1.246365 -0.603716 6 1 0 0.209849 -0.198908 -1.492657 7 6 0 -0.543920 -0.169428 0.527757 8 1 0 -0.209849 0.198908 1.492657 9 1 0 -0.649299 -1.246365 0.603716 10 6 0 -1.870168 0.454291 0.169159 11 6 0 -2.956062 -0.219074 -0.146647 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -3.872670 0.274326 -0.408369 14 1 0 -2.974819 -1.293553 -0.152921 15 6 0 1.870168 -0.454291 -0.169159 16 1 0 1.890325 -1.531032 -0.164872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824729 0.000000 4 C 2.505137 2.763376 3.486234 0.000000 5 H 2.634298 2.445969 3.704988 1.084743 0.000000 6 H 3.225478 3.546889 4.127450 1.085499 1.752754 7 C 3.542041 3.829143 4.419448 1.553168 2.169903 8 H 3.440224 3.624258 4.250481 2.156643 2.496013 9 H 3.918553 4.448442 4.629387 2.169903 3.059078 10 C 4.832011 4.917166 5.793815 2.528766 2.751806 11 C 5.935588 6.128061 6.851473 3.542041 3.918553 12 H 5.020860 4.870951 6.044064 2.873891 2.668605 13 H 6.851473 6.945644 7.807584 4.419448 4.629387 14 H 6.128061 6.494986 6.945644 3.829143 4.448442 15 C 1.316176 2.092593 2.091875 1.508824 2.138128 16 H 2.072610 3.042269 2.416114 2.199104 3.073543 6 7 8 9 10 6 H 0.000000 7 C 2.156643 0.000000 8 H 3.040806 1.085499 0.000000 9 H 2.496013 1.084743 1.752754 0.000000 10 C 2.741308 1.508824 2.138580 2.138128 0.000000 11 C 3.440224 2.505137 3.225478 2.634298 1.316176 12 H 3.186036 2.199104 2.522214 3.073543 1.076939 13 H 4.250481 3.486234 4.127450 3.704988 2.091875 14 H 3.624258 2.763376 3.546889 2.445969 2.092593 15 C 2.138580 2.528766 2.741308 2.751806 3.863948 16 H 2.522214 2.873891 3.186036 2.668605 4.265488 11 12 13 14 15 11 C 0.000000 12 H 2.072610 0.000000 13 H 1.073365 2.416114 0.000000 14 H 1.074661 3.042269 1.824729 0.000000 15 C 4.832011 4.265488 5.793815 4.917166 0.000000 16 H 5.020860 4.876298 6.044064 4.870951 1.076939 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 2.956062 0.219074 0.146647 2 1 0 2.974819 1.293553 0.152921 3 1 0 3.872670 -0.274326 0.408369 4 6 0 0.543920 0.169428 -0.527757 5 1 0 0.649299 1.246365 -0.603716 6 1 0 0.209849 -0.198908 -1.492657 7 6 0 -0.543920 -0.169428 0.527757 8 1 0 -0.209849 0.198908 1.492657 9 1 0 -0.649299 -1.246365 0.603716 10 6 0 -1.870168 0.454291 0.169159 11 6 0 -2.956062 -0.219074 -0.146647 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -3.872670 0.274326 -0.408369 14 1 0 -2.974819 -1.293553 -0.152921 15 6 0 1.870168 -0.454291 -0.169159 16 1 0 1.890325 -1.531032 -0.164872 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982991 1.3639929 1.3467953 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951674973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609545849 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53211 0.54915 0.58112 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65291 0.67148 0.68469 0.69639 0.70096 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19756 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43402 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64068 2.79167 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33378 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993767 0.370525 0.366700 -0.032594 -0.007225 0.001495 2 H 0.370525 0.575943 -0.045744 -0.013611 0.007238 0.000174 3 H 0.366700 -0.045744 0.570556 0.005341 0.000047 -0.000224 4 C -0.032594 -0.013611 0.005341 5.051670 0.369319 0.364655 5 H -0.007225 0.007238 0.000047 0.369319 0.594811 -0.035763 6 H 0.001495 0.000174 -0.000224 0.364655 -0.035763 0.592130 7 C -0.002439 0.000233 -0.000113 0.355103 -0.038286 -0.043131 8 H 0.002034 0.000101 -0.000066 -0.043131 -0.004709 0.006383 9 H 0.000078 0.000025 0.000005 -0.038286 0.005532 -0.004709 10 C -0.000024 -0.000013 0.000002 -0.043176 -0.002156 0.000366 11 C -0.000002 0.000000 0.000000 -0.002439 0.000078 0.002034 12 H 0.000001 0.000000 0.000000 -0.001890 0.003950 -0.000183 13 H 0.000000 0.000000 0.000000 -0.000113 0.000005 -0.000066 14 H 0.000000 0.000000 0.000000 0.000233 0.000025 0.000101 15 C 0.696086 -0.035493 -0.024946 0.389229 -0.037321 -0.031333 16 H -0.049090 0.006650 -0.008985 -0.057376 0.005548 -0.002380 7 8 9 10 11 12 1 C -0.002439 0.002034 0.000078 -0.000024 -0.000002 0.000001 2 H 0.000233 0.000101 0.000025 -0.000013 0.000000 0.000000 3 H -0.000113 -0.000066 0.000005 0.000002 0.000000 0.000000 4 C 0.355103 -0.043131 -0.038286 -0.043176 -0.002439 -0.001890 5 H -0.038286 -0.004709 0.005532 -0.002156 0.000078 0.003950 6 H -0.043131 0.006383 -0.004709 0.000366 0.002034 -0.000183 7 C 5.051670 0.364655 0.369319 0.389229 -0.032594 -0.057376 8 H 0.364655 0.592130 -0.035763 -0.031333 0.001495 -0.002380 9 H 0.369319 -0.035763 0.594811 -0.037321 -0.007225 0.005548 10 C 0.389229 -0.031333 -0.037321 4.758325 0.696086 0.368943 11 C -0.032594 0.001495 -0.007225 0.696086 4.993767 -0.049090 12 H -0.057376 -0.002380 0.005548 0.368943 -0.049090 0.610570 13 H 0.005341 -0.000224 0.000047 -0.024946 0.366700 -0.008985 14 H -0.013611 0.000174 0.007238 -0.035493 0.370525 0.006650 15 C -0.043176 0.000366 -0.002156 0.004243 -0.000024 0.000007 16 H -0.001890 -0.000183 0.003950 0.000007 0.000001 0.000006 13 14 15 16 1 C 0.000000 0.000000 0.696086 -0.049090 2 H 0.000000 0.000000 -0.035493 0.006650 3 H 0.000000 0.000000 -0.024946 -0.008985 4 C -0.000113 0.000233 0.389229 -0.057376 5 H 0.000005 0.000025 -0.037321 0.005548 6 H -0.000066 0.000101 -0.031333 -0.002380 7 C 0.005341 -0.013611 -0.043176 -0.001890 8 H -0.000224 0.000174 0.000366 -0.000183 9 H 0.000047 0.007238 -0.002156 0.003950 10 C -0.024946 -0.035493 0.004243 0.000007 11 C 0.366700 0.370525 -0.000024 0.000001 12 H -0.008985 0.006650 0.000007 0.000006 13 H 0.570556 -0.045744 0.000002 0.000000 14 H -0.045744 0.575943 -0.000013 0.000000 15 C 0.000002 -0.000013 4.758325 0.368943 16 H 0.000000 0.000000 0.368943 0.610570 Mulliken atomic charges: 1 1 C -0.339312 2 H 0.133970 3 H 0.137427 4 C -0.302931 5 H 0.138905 6 H 0.150453 7 C -0.302931 8 H 0.150453 9 H 0.138905 10 C -0.042741 11 C -0.339312 12 H 0.124229 13 H 0.137427 14 H 0.133970 15 C -0.042741 16 H 0.124229 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067915 4 C -0.013573 7 C -0.013573 10 C 0.081488 11 C -0.067915 15 C 0.081488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4347 YY= -35.6250 ZZ= -40.3337 XY= -0.1189 XZ= 1.2055 YZ= 0.2582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3036 YY= 2.5061 ZZ= -2.2026 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= -1014.8664 YYYY= -98.7775 ZZZZ= -86.3744 XXXY= -6.2774 XXXZ= 27.8164 YYYX= 0.9403 YYYZ= 0.2211 ZZZX= -0.1011 ZZZY= 1.1452 XXYY= -182.6114 XXZZ= -209.6395 YYZZ= -33.1686 XXYZ= -1.1904 YYXZ= 0.2525 ZZXY= -0.1637 N-N= 2.130951674973D+02 E-N=-9.683908060188D+02 KE= 2.325010422232D+02 Symmetry AG KE= 1.178142079488D+02 Symmetry AU KE= 1.146868342744D+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 0.010346137 0.004719791 0.002880449 2 1 0.000119324 0.010003816 -0.000000863 3 1 0.008676944 -0.004417183 0.002548531 4 6 0.003496184 -0.008569407 0.012596385 5 1 0.000987912 0.008112399 -0.001390069 6 1 -0.002863830 -0.002108325 -0.007793553 7 6 -0.003496184 0.008569407 -0.012596385 8 1 0.002863830 0.002108325 0.007793553 9 1 -0.000987912 -0.008112399 0.001390069 10 6 0.018969185 -0.001608587 0.007117848 11 6 -0.010346137 -0.004719791 -0.002880449 12 1 -0.000412389 0.010234453 -0.000323069 13 1 -0.008676944 0.004417183 -0.002548531 14 1 -0.000119324 -0.010003816 0.000000863 15 6 -0.018969185 0.001608587 -0.007117848 16 1 0.000412389 -0.010234453 0.000323069 ------------------------------------------------------------------- Cartesian Forces: Max 0.018969185 RMS 0.007198190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022369933 RMS 0.005331804 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=-4.26740962D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351765 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 4.42D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R2 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R3 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R4 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R5 2.05130 0.00852 0.00000 0.02383 0.02383 2.07513 R6 2.93506 -0.00005 0.00000 -0.00018 -0.00018 2.93488 R7 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R8 2.05130 0.00852 0.00000 0.02383 0.02383 2.07513 R9 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R10 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R11 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R12 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R13 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R14 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R15 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 A1 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A2 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A3 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A4 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A5 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A6 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A7 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A8 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A9 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A10 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A11 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A12 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A13 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A14 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A15 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A16 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A17 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A18 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A19 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A20 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A21 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A22 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A23 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A24 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 D1 -0.02015 -0.00006 0.00000 -0.00232 -0.00232 -0.02247 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 0.00349 -0.00004 0.00000 -0.00036 -0.00036 0.00313 D5 -1.09636 -0.00083 0.00000 -0.01318 -0.01319 -1.10955 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01627 -0.00031 0.00000 -0.00666 -0.00669 1.00958 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.09636 0.00083 0.00000 0.01318 0.01319 1.10955 D10 -1.02896 0.00052 0.00000 0.00652 0.00650 -1.02246 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 0.11890 0.00060 0.00000 -0.00081 -0.00083 0.11807 D15 -3.04137 0.00054 0.00000 -0.00351 -0.00352 -3.04489 D16 2.18676 -0.00056 0.00000 -0.01569 -0.01569 2.17107 D17 -0.97350 -0.00062 0.00000 -0.01838 -0.01838 -0.99188 D18 -2.00060 -0.00029 0.00000 -0.01146 -0.01144 -2.01204 D19 1.12232 -0.00035 0.00000 -0.01415 -0.01413 1.10819 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 0.99188 D24 -0.11890 -0.00060 0.00000 0.00081 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 0.078400 0.001800 NO RMS Displacement 0.023482 0.001200 NO Predicted change in Energy=-2.160642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986476 0.224117 0.145457 2 1 0 3.010906 1.312779 0.148193 3 1 0 3.914157 -0.278951 0.408791 4 6 0 0.551175 0.168518 -0.520399 5 1 0 0.660828 1.257109 -0.598921 6 1 0 0.216042 -0.195110 -1.500862 7 6 0 -0.551175 -0.168518 0.520399 8 1 0 -0.216042 0.195110 1.500862 9 1 0 -0.660828 -1.257109 0.598921 10 6 0 -1.879315 0.452593 0.167815 11 6 0 -2.986476 -0.224117 -0.145457 12 1 0 -1.898264 1.544058 0.158487 13 1 0 -3.914157 0.278951 -0.408791 14 1 0 -3.010906 -1.312779 -0.148193 15 6 0 1.879315 -0.452593 -0.167815 16 1 0 1.898264 -1.544058 -0.158487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088940 0.000000 3 H 1.087666 1.848616 0.000000 4 C 2.525301 2.794035 3.517567 0.000000 5 H 2.651378 2.466606 3.736190 1.096914 0.000000 6 H 3.249834 3.578321 4.162915 1.098111 1.766430 7 C 3.579066 3.875719 4.468091 1.553070 2.180422 8 H 3.477655 3.673159 4.298360 2.162134 2.511142 9 H 3.962636 4.504345 4.682247 2.180422 3.082677 10 C 4.871203 4.965337 5.844446 2.541971 2.772627 11 C 5.996807 6.198135 6.923073 3.579066 3.962636 12 H 5.059950 4.914626 6.096742 2.890111 2.684206 13 H 6.923073 7.023926 7.890641 4.468091 4.682247 14 H 6.198135 6.575989 7.023926 3.875719 4.504345 15 C 1.334871 2.120589 2.122077 1.507996 2.143279 16 H 2.098340 3.081160 2.446656 2.208743 3.093827 6 7 8 9 10 6 H 0.000000 7 C 2.162134 0.000000 8 H 3.057665 1.098111 0.000000 9 H 2.511142 1.096914 1.766430 0.000000 10 C 2.755817 1.507996 2.147042 2.143279 0.000000 11 C 3.477655 2.525301 3.249834 2.651378 1.334871 12 H 3.201318 2.208743 2.539981 3.093827 1.091670 13 H 4.298360 3.517567 4.162915 3.736190 2.122077 14 H 3.673159 2.794035 3.578321 2.466606 2.120589 15 C 2.147042 2.541971 2.755817 2.772627 3.880633 16 H 2.539981 2.890111 3.201318 2.684206 4.285229 11 12 13 14 15 11 C 0.000000 12 H 2.098340 0.000000 13 H 1.087666 2.446656 0.000000 14 H 1.088940 3.081160 1.848616 0.000000 15 C 4.871203 4.285229 5.844446 4.965337 0.000000 16 H 5.059950 4.904137 6.096742 4.914626 1.091670 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 2.986476 0.224117 0.145457 2 1 0 3.010906 1.312779 0.148193 3 1 0 3.914157 -0.278951 0.408791 4 6 0 0.551175 0.168518 -0.520399 5 1 0 0.660828 1.257109 -0.598921 6 1 0 0.216042 -0.195110 -1.500862 7 6 0 -0.551175 -0.168518 0.520399 8 1 0 -0.216042 0.195110 1.500862 9 1 0 -0.660828 -1.257109 0.598921 10 6 0 -1.879315 0.452593 0.167815 11 6 0 -2.986476 -0.224117 -0.145457 12 1 0 -1.898264 1.544058 0.158487 13 1 0 -3.914157 0.278951 -0.408791 14 1 0 -3.010906 -1.312779 -0.148193 15 6 0 1.879315 -0.452593 -0.167815 16 1 0 1.898264 -1.544058 -0.158487 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8587207 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 211.4216547433 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 -0.000556676 -0.000966146 -0.000251199 2 1 -0.000346472 -0.000285208 -0.000044293 3 1 -0.000530943 -0.000030586 -0.000319128 4 6 0.001005449 -0.001729436 0.002999304 5 1 -0.000180774 0.000449831 -0.000385053 6 1 0.000054133 0.000281519 -0.000770472 7 6 -0.001005449 0.001729436 -0.002999304 8 1 -0.000054133 -0.000281519 0.000770472 9 1 0.000180774 -0.000449831 0.000385053 10 6 0.000933446 -0.001788582 0.000349980 11 6 0.000556676 0.000966146 0.000251199 12 1 -0.000665967 -0.000001196 -0.000371574 13 1 0.000530943 0.000030586 0.000319128 14 1 0.000346472 0.000285208 0.000044293 15 6 -0.000933446 0.001788582 -0.000349980 16 1 0.000665967 0.000001196 0.000371574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999304 RMS 0.000929285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001982107 RMS 0.000582713 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=-9.91294692D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01793. Iteration 1 RMS(Cart)= 0.00883986 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 3.72D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R2 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R3 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R4 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R5 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R6 2.93488 -0.00154 0.00000 -0.00553 -0.00553 2.92935 R7 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R8 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R9 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R10 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R11 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R12 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R13 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R15 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 A1 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A2 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A3 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A4 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A5 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A6 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A7 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A8 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A9 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A10 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A11 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A12 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A13 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A14 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A15 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A16 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A17 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A18 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A19 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A20 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A21 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A22 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A23 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A24 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 D1 -0.02247 0.00008 0.00004 0.00310 0.00314 -0.01934 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 0.00313 0.00010 0.00001 0.00240 0.00241 0.00554 D5 -1.10955 -0.00027 0.00024 -0.00561 -0.00538 -1.11493 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00958 -0.00022 0.00012 -0.00409 -0.00397 1.00560 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.10955 0.00027 -0.00024 0.00561 0.00538 1.11493 D10 -1.02246 0.00005 -0.00012 0.00152 0.00140 -1.02106 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 0.11807 0.00006 0.00001 -0.01391 -0.01390 0.10417 D15 -3.04489 0.00011 0.00006 -0.01066 -0.01059 -3.05548 D16 2.17107 -0.00036 0.00028 -0.02062 -0.02034 2.15073 D17 -0.99188 -0.00030 0.00033 -0.01737 -0.01703 -1.00892 D18 -2.01204 -0.00010 0.00021 -0.01760 -0.01740 -2.02944 D19 1.10819 -0.00005 0.00025 -0.01435 -0.01409 1.09409 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 0.99188 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=-5.111620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987600 0.224009 0.142767 2 1 0 3.013443 1.312510 0.138856 3 1 0 3.914817 -0.281098 0.402004 4 6 0 0.553839 0.170918 -0.514574 5 1 0 0.662709 1.260813 -0.588762 6 1 0 0.225313 -0.184688 -1.501434 7 6 0 -0.553839 -0.170918 0.514574 8 1 0 -0.225313 0.184688 1.501434 9 1 0 -0.662709 -1.260813 0.588762 10 6 0 -1.878166 0.450626 0.161470 11 6 0 -2.987600 -0.224009 -0.142767 12 1 0 -1.899161 1.542291 0.145095 13 1 0 -3.914817 0.281098 -0.402004 14 1 0 -3.013443 -1.312510 -0.138856 15 6 0 1.878166 -0.450626 -0.161470 16 1 0 1.899161 -1.542291 -0.145095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088814 0.000000 3 H 1.087229 1.849677 0.000000 4 C 2.521529 2.789240 3.512920 0.000000 5 H 2.648625 2.461312 3.733003 1.097828 0.000000 6 H 3.240472 3.564523 4.152687 1.099217 1.764584 7 C 3.582736 3.881652 4.471431 1.550144 2.178805 8 H 3.488600 3.690276 4.308872 2.161378 2.513075 9 H 3.965900 4.509822 4.684918 2.178805 3.082513 10 C 4.871076 4.967011 5.843965 2.539669 2.770433 11 C 5.998771 6.201026 6.924116 3.582736 3.965900 12 H 5.061453 4.917979 6.098613 2.886700 2.679730 13 H 6.924116 7.025463 7.890858 4.471431 4.684918 14 H 6.201026 6.579606 7.025463 3.881652 4.509822 15 C 1.333617 2.118418 2.119950 1.504939 2.142180 16 H 2.094607 3.077684 2.439834 2.209410 3.095649 6 7 8 9 10 6 H 0.000000 7 C 2.161378 0.000000 8 H 3.058875 1.099217 0.000000 9 H 2.513075 1.097828 1.764584 0.000000 10 C 2.755630 1.504939 2.144330 2.142180 0.000000 11 C 3.488600 2.521529 3.240472 2.648625 1.333617 12 H 3.194824 2.209410 2.546470 3.095649 1.091990 13 H 4.308872 3.512920 4.152687 3.733003 2.119950 14 H 3.690276 2.789240 3.564523 2.461312 2.118418 15 C 2.144330 2.539669 2.755630 2.770433 3.876413 16 H 2.546470 2.886700 3.194824 2.679730 4.281810 11 12 13 14 15 11 C 0.000000 12 H 2.094607 0.000000 13 H 1.087229 2.439834 0.000000 14 H 1.088814 3.077684 1.849677 0.000000 15 C 4.871076 4.281810 5.843965 4.967011 0.000000 16 H 5.061453 4.901643 6.098613 4.917979 1.091990 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 2.987600 0.224009 0.142767 2 1 0 3.013443 1.312510 0.138856 3 1 0 3.914817 -0.281098 0.402004 4 6 0 0.553839 0.170918 -0.514574 5 1 0 0.662709 1.260813 -0.588762 6 1 0 0.225313 -0.184688 -1.501434 7 6 0 -0.553839 -0.170918 0.514574 8 1 0 -0.225313 0.184688 1.501434 9 1 0 -0.662709 -1.260813 0.588762 10 6 0 -1.878166 0.450626 0.161470 11 6 0 -2.987600 -0.224009 -0.142767 12 1 0 -1.899161 1.542291 0.145095 13 1 0 -3.914817 0.281098 -0.402004 14 1 0 -3.013443 -1.312510 -0.138856 15 6 0 1.878166 -0.450626 -0.161470 16 1 0 1.899161 -1.542291 -0.145095 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9998603 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 211.5726011316 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 0.000272225 -0.000059630 -0.000123825 2 1 -0.000070882 -0.000191704 0.000049471 3 1 -0.000232413 0.000051069 -0.000103758 4 6 0.000106065 -0.000552135 0.000967960 5 1 -0.000020062 -0.000014497 -0.000096436 6 1 0.000048687 0.000185065 -0.000194270 7 6 -0.000106065 0.000552135 -0.000967960 8 1 -0.000048687 -0.000185065 0.000194270 9 1 0.000020062 0.000014497 0.000096436 10 6 0.000279155 -0.000291540 0.000185614 11 6 -0.000272225 0.000059630 0.000123825 12 1 -0.000113779 -0.000137565 -0.000179293 13 1 0.000232413 -0.000051069 0.000103758 14 1 0.000070882 0.000191704 -0.000049471 15 6 -0.000279155 0.000291540 -0.000185614 16 1 0.000113779 0.000137565 0.000179293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967960 RMS 0.000274114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000416950 RMS 0.000141951 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.77D-05 DEPred=-5.11D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.95D-02 DXNew= 5.6564D-01 1.7844D-01 Trust test= 1.32D+00 RLast= 5.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00474 0.00649 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03220 0.04060 Eigenvalues --- 0.04060 0.04986 0.05406 0.09165 0.09291 Eigenvalues --- 0.12813 0.12878 0.15564 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21277 0.21948 Eigenvalues --- 0.22000 0.22038 0.27104 0.31469 0.31901 Eigenvalues --- 0.35063 0.35338 0.35427 0.35487 0.36367 Eigenvalues --- 0.36432 0.36647 0.36713 0.36808 0.37343 Eigenvalues --- 0.62894 0.68140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72942839D-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)= 0.00000001 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R2 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R4 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R5 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R6 2.92935 -0.00042 -0.00280 -0.00034 -0.00314 2.92621 R7 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R8 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R9 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R10 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R11 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R12 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R13 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R15 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 A1 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A2 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A4 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A5 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A6 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A7 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A8 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A9 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A10 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A11 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A12 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A13 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A14 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A15 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A16 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A17 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A18 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A19 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A20 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A21 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A22 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A23 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A24 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 D1 -0.01934 0.00007 0.00159 0.00236 0.00395 -0.01539 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 0.00554 0.00002 0.00122 -0.00031 0.00091 0.00645 D5 -1.11493 -0.00011 -0.00272 -0.00149 -0.00422 -1.11915 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00560 -0.00006 -0.00201 -0.00038 -0.00240 1.00321 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11493 0.00011 0.00272 0.00149 0.00422 1.11915 D10 -1.02106 0.00006 0.00071 0.00111 0.00183 -1.01923 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 0.10417 0.00002 -0.00704 -0.01148 -0.01852 0.08565 D15 -3.05548 0.00004 -0.00536 -0.01119 -0.01655 -3.07203 D16 2.15073 -0.00019 -0.01030 -0.01380 -0.02411 2.12663 D17 -1.00892 -0.00018 -0.00863 -0.01351 -0.02214 -1.03105 D18 -2.02944 -0.00009 -0.00882 -0.01267 -0.02149 -2.05093 D19 1.09409 -0.00007 -0.00714 -0.01238 -0.01952 1.07457 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=-1.661380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993430 0.224576 0.138375 2 1 0 3.022877 1.312654 0.126966 3 1 0 3.919334 -0.282830 0.395983 4 6 0 0.557331 0.174439 -0.508332 5 1 0 0.666109 1.265060 -0.575394 6 1 0 0.235842 -0.171554 -1.501508 7 6 0 -0.557331 -0.174439 0.508332 8 1 0 -0.235842 0.171554 1.501508 9 1 0 -0.666109 -1.265060 0.575394 10 6 0 -1.879777 0.447729 0.154597 11 6 0 -2.993430 -0.224576 -0.138375 12 1 0 -1.899277 1.539163 0.128568 13 1 0 -3.919334 0.282830 -0.395983 14 1 0 -3.022877 -1.312654 -0.126966 15 6 0 1.879777 -0.447729 -0.154597 16 1 0 1.899277 -1.539163 -0.128568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088536 0.000000 3 H 1.086794 1.849750 0.000000 4 C 2.520977 2.788916 3.511402 0.000000 5 H 2.647356 2.459660 3.731355 1.098082 0.000000 6 H 3.232712 3.552796 4.144993 1.099757 1.762577 7 C 3.592212 3.895481 4.479386 1.548481 2.177941 8 H 3.505587 3.716278 4.323672 2.160692 2.514517 9 H 3.975202 4.522645 4.692894 2.177941 3.082308 10 C 4.878340 4.978440 5.849929 2.540404 2.771723 11 C 6.010060 6.215258 6.933631 3.592212 3.975202 12 H 5.066243 4.927363 6.103065 2.881499 2.674304 13 H 6.933631 7.037635 7.898854 4.479386 4.692894 14 H 6.215258 6.596049 7.037635 3.895481 4.522645 15 C 1.333436 2.117759 2.118991 1.503691 2.140959 16 H 2.092655 3.075814 2.436012 2.209405 3.095807 6 7 8 9 10 6 H 0.000000 7 C 2.160692 0.000000 8 H 3.059137 1.099757 0.000000 9 H 2.514517 1.098082 1.762577 0.000000 10 C 2.757179 1.503691 2.143120 2.140959 0.000000 11 C 3.505587 2.520977 3.232712 2.647356 1.333436 12 H 3.184719 2.209405 2.553886 3.095807 1.091918 13 H 4.323672 3.511402 4.144993 3.731355 2.118991 14 H 3.716278 2.788916 3.552796 2.459660 2.117759 15 C 2.143120 2.540404 2.757179 2.771723 3.877072 16 H 2.553886 2.881499 3.184719 2.674304 4.278921 11 12 13 14 15 11 C 0.000000 12 H 2.092655 0.000000 13 H 1.086794 2.436012 0.000000 14 H 1.088536 3.075814 1.849750 0.000000 15 C 4.878340 4.278921 5.849929 4.978440 0.000000 16 H 5.066243 4.896041 6.103065 4.927363 1.091918 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 2.993430 0.224576 0.138375 2 1 0 3.022877 1.312654 0.126966 3 1 0 3.919334 -0.282830 0.395983 4 6 0 0.557331 0.174439 -0.508332 5 1 0 0.666109 1.265060 -0.575394 6 1 0 0.235842 -0.171554 -1.501508 7 6 0 -0.557331 -0.174439 0.508332 8 1 0 -0.235842 0.171554 1.501508 9 1 0 -0.666109 -1.265060 0.575394 10 6 0 -1.879777 0.447729 0.154597 11 6 0 -2.993430 -0.224576 -0.138375 12 1 0 -1.899277 1.539163 0.128568 13 1 0 -3.919334 0.282830 -0.395983 14 1 0 -3.022877 -1.312654 -0.126966 15 6 0 1.879777 -0.447729 -0.154597 16 1 0 1.899277 -1.539163 -0.128568 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1647965 1.3376969 1.3180294 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5525417823 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 0.000031311 0.000151868 -0.000070686 2 1 0.000048370 -0.000002075 0.000031038 3 1 0.000037958 -0.000000642 -0.000022089 4 6 -0.000320540 0.000224872 -0.000254710 5 1 0.000021448 -0.000066919 0.000082908 6 1 0.000065303 0.000002312 0.000046660 7 6 0.000320540 -0.000224872 0.000254710 8 1 -0.000065303 -0.000002312 -0.000046660 9 1 -0.000021448 0.000066919 -0.000082908 10 6 -0.000191246 0.000246492 -0.000140594 11 6 -0.000031311 -0.000151868 0.000070686 12 1 0.000113925 -0.000030583 -0.000014552 13 1 -0.000037958 0.000000642 0.000022089 14 1 -0.000048370 0.000002075 -0.000031038 15 6 0.000191246 -0.000246492 0.000140594 16 1 -0.000113925 0.000030583 0.000014552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320540 RMS 0.000129414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226040 RMS 0.000063362 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.95D-05 DEPred=-1.66D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.6564D-01 2.1824D-01 Trust test= 1.17D+00 RLast= 7.27D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03222 0.04029 Eigenvalues --- 0.04032 0.05394 0.05430 0.09182 0.09334 Eigenvalues --- 0.12841 0.12905 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16887 0.21788 0.21943 Eigenvalues --- 0.22000 0.22047 0.27152 0.31469 0.33662 Eigenvalues --- 0.35285 0.35338 0.35427 0.35818 0.36367 Eigenvalues --- 0.36524 0.36647 0.36755 0.36808 0.37482 Eigenvalues --- 0.62894 0.69598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.92659453D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36538 -0.48889 0.12351 Iteration 1 RMS(Cart)= 0.00611886 RMS(Int)= 0.00001252 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 3.67D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R3 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R4 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R5 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R6 2.92621 0.00000 -0.00047 -0.00033 -0.00079 2.92541 R7 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R8 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R9 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R10 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R11 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R13 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R14 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 A1 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A2 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A3 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A4 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A5 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A6 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A7 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A8 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A9 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A10 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A11 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A12 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A13 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A14 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A15 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A16 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A17 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A18 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A19 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A20 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A21 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A22 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A23 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A24 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 D1 -0.01539 0.00003 0.00106 0.00111 0.00216 -0.01322 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 0.00645 0.00001 0.00004 0.00033 0.00036 0.00681 D5 -1.11915 0.00005 -0.00088 0.00112 0.00024 -1.11892 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00321 0.00002 -0.00038 0.00032 -0.00006 1.00315 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11915 -0.00005 0.00088 -0.00112 -0.00024 1.11892 D10 -1.01923 -0.00003 0.00049 -0.00079 -0.00030 -1.01953 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 0.08565 -0.00006 -0.00505 -0.00661 -0.01166 0.07399 D15 -3.07203 -0.00003 -0.00474 -0.00470 -0.00944 -3.08147 D16 2.12663 -0.00004 -0.00630 -0.00600 -0.01229 2.11433 D17 -1.03105 -0.00002 -0.00599 -0.00408 -0.01007 -1.04112 D18 -2.05093 -0.00005 -0.00570 -0.00632 -0.01202 -2.06295 D19 1.07457 -0.00002 -0.00539 -0.00440 -0.00979 1.06478 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=-2.461296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996412 0.225046 0.136365 2 1 0 3.028347 1.312972 0.120332 3 1 0 3.922018 -0.283407 0.392938 4 6 0 0.558784 0.176839 -0.505582 5 1 0 0.667560 1.267732 -0.567728 6 1 0 0.241216 -0.165010 -1.501499 7 6 0 -0.558784 -0.176839 0.505582 8 1 0 -0.241216 0.165010 1.501499 9 1 0 -0.667560 -1.267732 0.567728 10 6 0 -1.880517 0.446318 0.150476 11 6 0 -2.996412 -0.225046 -0.136365 12 1 0 -1.897747 1.537656 0.120023 13 1 0 -3.922018 0.283407 -0.392938 14 1 0 -3.028347 -1.312972 -0.120332 15 6 0 1.880517 -0.446318 -0.150476 16 1 0 1.897747 -1.537656 -0.120023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086785 1.849700 0.000000 4 C 2.521200 2.789500 3.511482 0.000000 5 H 2.646977 2.459428 3.731006 1.098063 0.000000 6 H 3.228908 3.547233 4.141402 1.099800 1.762512 7 C 3.596839 3.903263 4.483484 1.548063 2.177774 8 H 3.514175 3.730346 4.331569 2.160674 2.514671 9 H 3.979843 4.529893 4.697198 2.177774 3.082270 10 C 4.881966 4.984871 5.853264 2.540319 2.771866 11 C 6.015887 6.223271 6.938893 3.596839 3.979843 12 H 5.067150 4.931216 6.104131 2.877108 2.669581 13 H 6.938893 7.044928 7.903655 4.483484 4.697198 14 H 6.223271 6.605834 7.044928 3.903263 4.529893 15 C 1.333502 2.118007 2.118859 1.503796 2.140872 16 H 2.092825 3.076053 2.435968 2.209292 3.095804 6 7 8 9 10 6 H 0.000000 7 C 2.160674 0.000000 8 H 3.059354 1.099800 0.000000 9 H 2.514671 1.098063 1.762512 0.000000 10 C 2.757625 1.503796 2.142826 2.140872 0.000000 11 C 3.514175 2.521200 3.228908 2.646977 1.333502 12 H 3.178611 2.209292 2.556703 3.095804 1.091898 13 H 4.331569 3.511482 4.141402 3.731006 2.118859 14 H 3.730346 2.789500 3.547233 2.459428 2.118007 15 C 2.142826 2.540319 2.757625 2.771866 3.877209 16 H 2.556703 2.877108 3.178611 2.669581 4.276050 11 12 13 14 15 11 C 0.000000 12 H 2.092825 0.000000 13 H 1.086785 2.435968 0.000000 14 H 1.088513 3.076053 1.849700 0.000000 15 C 4.881966 4.276050 5.853264 4.984871 0.000000 16 H 5.067150 4.890904 6.104131 4.931216 1.091898 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 2.996412 0.225046 0.136365 2 1 0 3.028347 1.312972 0.120332 3 1 0 3.922018 -0.283407 0.392938 4 6 0 0.558784 0.176839 -0.505582 5 1 0 0.667560 1.267732 -0.567728 6 1 0 0.241216 -0.165010 -1.501499 7 6 0 -0.558784 -0.176839 0.505582 8 1 0 -0.241216 0.165010 1.501499 9 1 0 -0.667560 -1.267732 0.567728 10 6 0 -1.880517 0.446318 0.150476 11 6 0 -2.996412 -0.225046 -0.136365 12 1 0 -1.897747 1.537656 0.120023 13 1 0 -3.922018 0.283407 -0.392938 14 1 0 -3.028347 -1.312972 -0.120332 15 6 0 1.880517 -0.446318 -0.150476 16 1 0 1.897747 -1.537656 -0.120023 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2389440 1.3359606 1.3158091 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5195890881 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 -0.000029438 0.000046775 -0.000065801 2 1 0.000024839 0.000004792 0.000021237 3 1 0.000043011 0.000005972 0.000021399 4 6 -0.000178198 0.000188124 -0.000227003 5 1 0.000014435 -0.000051532 0.000060547 6 1 0.000031189 -0.000014227 0.000053989 7 6 0.000178198 -0.000188124 0.000227003 8 1 -0.000031189 0.000014227 -0.000053989 9 1 -0.000014435 0.000051532 -0.000060547 10 6 -0.000225511 0.000129296 -0.000048804 11 6 0.000029438 -0.000046775 0.000065801 12 1 0.000081384 -0.000015505 -0.000004381 13 1 -0.000043011 -0.000005972 -0.000021399 14 1 -0.000024839 -0.000004792 -0.000021237 15 6 0.000225511 -0.000129296 0.000048804 16 1 -0.000081384 0.000015505 0.000004381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227003 RMS 0.000095077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195638 RMS 0.000046455 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-06 DEPred=-2.46D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.6564D-01 1.1474D-01 Trust test= 1.50D+00 RLast= 3.82D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03142 0.03198 0.03198 0.03294 0.04027 Eigenvalues --- 0.04029 0.05334 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12903 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16174 0.21763 0.21943 Eigenvalues --- 0.22000 0.22074 0.27491 0.31469 0.32538 Eigenvalues --- 0.35114 0.35338 0.35427 0.35455 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37814 Eigenvalues --- 0.62894 0.68556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.26544636D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50861 -0.46040 -0.15745 0.10924 Iteration 1 RMS(Cart)= 0.00309841 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 3.26D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R2 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R3 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R5 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R6 2.92541 0.00009 0.00005 0.00010 0.00015 2.92557 R7 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R8 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R11 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 A1 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A2 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A3 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A4 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A5 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A6 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A7 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A8 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A9 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A10 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A11 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A12 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A13 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A14 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A15 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A16 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A17 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A18 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A19 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A20 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A21 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A22 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A23 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A24 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 D1 -0.01322 0.00001 0.00095 -0.00019 0.00076 -0.01246 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 0.00681 -0.00001 -0.00003 -0.00007 -0.00011 0.00671 D5 -1.11892 0.00003 0.00050 0.00031 0.00082 -1.11810 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00315 0.00002 0.00029 0.00001 0.00030 1.00345 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11892 -0.00003 -0.00050 -0.00031 -0.00082 1.11810 D10 -1.01953 -0.00002 -0.00022 -0.00030 -0.00052 -1.02005 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 0.07399 -0.00002 -0.00531 -0.00057 -0.00587 0.06812 D15 -3.08147 -0.00003 -0.00444 -0.00147 -0.00591 -3.08738 D16 2.11433 0.00000 -0.00519 -0.00036 -0.00555 2.10878 D17 -1.04112 -0.00001 -0.00433 -0.00126 -0.00559 -1.04671 D18 -2.06295 -0.00001 -0.00525 -0.00050 -0.00575 -2.06870 D19 1.06478 -0.00002 -0.00438 -0.00140 -0.00578 1.05900 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=-7.581744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998072 0.225257 0.135031 2 1 0 3.031256 1.313105 0.116808 3 1 0 3.923404 -0.283523 0.392206 4 6 0 0.559398 0.178244 -0.504470 5 1 0 0.668190 1.269202 -0.563680 6 1 0 0.243606 -0.161687 -1.501520 7 6 0 -0.559398 -0.178244 0.504470 8 1 0 -0.243606 0.161687 1.501520 9 1 0 -0.668190 -1.269202 0.563680 10 6 0 -1.881128 0.445619 0.148916 11 6 0 -2.998072 -0.225257 -0.135031 12 1 0 -1.896504 1.536871 0.115699 13 1 0 -3.923404 0.283523 -0.392206 14 1 0 -3.031256 -1.313105 -0.116808 15 6 0 1.881128 -0.445619 -0.148916 16 1 0 1.896504 -1.536871 -0.115699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849593 0.000000 4 C 2.521568 2.789978 3.511950 0.000000 5 H 2.646955 2.459486 3.731098 1.097967 0.000000 6 H 3.227245 3.544713 4.140285 1.099721 1.762742 7 C 3.599290 3.907326 4.485443 1.548143 2.177847 8 H 3.518495 3.737367 4.335062 2.160807 2.514560 9 H 3.982289 4.533642 4.699330 2.177847 3.082263 10 C 4.884193 4.988494 5.855205 2.540584 2.772202 11 C 6.019107 6.227582 6.941773 3.599290 3.982289 12 H 5.067305 4.932838 6.104230 2.874358 2.666620 13 H 6.941773 7.048860 7.906278 4.485443 4.699330 14 H 6.227582 6.611021 7.048860 3.907326 4.533642 15 C 1.333516 2.118140 2.118958 1.504192 2.140994 16 H 2.093183 3.076376 2.436631 2.209212 3.095721 6 7 8 9 10 6 H 0.000000 7 C 2.160807 0.000000 8 H 3.059444 1.099721 0.000000 9 H 2.514560 1.097967 1.762742 0.000000 10 C 2.758125 1.504192 2.142809 2.140994 0.000000 11 C 3.518495 2.521568 3.227245 2.646955 1.333516 12 H 3.174991 2.209212 2.558066 3.095721 1.091866 13 H 4.335062 3.511950 4.140285 3.731098 2.118958 14 H 3.737367 2.789978 3.544713 2.459486 2.118140 15 C 2.142809 2.540584 2.758125 2.772202 3.877831 16 H 2.558066 2.874358 3.174991 2.666620 4.274434 11 12 13 14 15 11 C 0.000000 12 H 2.093183 0.000000 13 H 1.086846 2.436631 0.000000 14 H 1.088507 3.076376 1.849593 0.000000 15 C 4.884193 4.274434 5.855205 4.988494 0.000000 16 H 5.067305 4.887571 6.104230 4.932838 1.091866 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 2.998072 0.225257 0.135031 2 1 0 3.031256 1.313105 0.116808 3 1 0 3.923404 -0.283523 0.392206 4 6 0 0.559398 0.178244 -0.504470 5 1 0 0.668190 1.269202 -0.563680 6 1 0 0.243606 -0.161687 -1.501520 7 6 0 -0.559398 -0.178244 0.504470 8 1 0 -0.243606 0.161687 1.501520 9 1 0 -0.668190 -1.269202 0.563680 10 6 0 -1.881128 0.445619 0.148916 11 6 0 -2.998072 -0.225257 -0.135031 12 1 0 -1.896504 1.536871 0.115699 13 1 0 -3.923404 0.283523 -0.392206 14 1 0 -3.031256 -1.313105 -0.116808 15 6 0 1.881128 -0.445619 -0.148916 16 1 0 1.896504 -1.536871 -0.115699 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705824 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 211.4885460077 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 -0.000013827 -0.000014245 0.000006031 2 1 0.000002729 0.000005158 -0.000005325 3 1 0.000009160 0.000006562 -0.000009581 4 6 -0.000012821 0.000015043 -0.000036165 5 1 0.000001159 -0.000003925 0.000008706 6 1 -0.000008721 0.000003646 0.000002366 7 6 0.000012821 -0.000015043 0.000036165 8 1 0.000008721 -0.000003646 -0.000002366 9 1 -0.000001159 0.000003925 -0.000008706 10 6 -0.000018654 -0.000006629 -0.000027083 11 6 0.000013827 0.000014245 -0.000006031 12 1 0.000007902 0.000002356 0.000016129 13 1 -0.000009160 -0.000006562 0.000009581 14 1 -0.000002729 -0.000005158 0.000005325 15 6 0.000018654 0.000006629 0.000027083 16 1 -0.000007902 -0.000002356 -0.000016129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036165 RMS 0.000012992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015503 RMS 0.000006350 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.62D-07 DEPred=-7.58D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01762 Eigenvalues --- 0.03141 0.03198 0.03198 0.03335 0.04029 Eigenvalues --- 0.04032 0.04847 0.05392 0.09210 0.09336 Eigenvalues --- 0.12841 0.12927 0.14652 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21597 0.21944 Eigenvalues --- 0.22000 0.22056 0.27192 0.30230 0.31469 Eigenvalues --- 0.35055 0.35338 0.35419 0.35427 0.36367 Eigenvalues --- 0.36424 0.36647 0.36709 0.36808 0.37874 Eigenvalues --- 0.62894 0.68085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.47129228D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90025 0.20412 -0.13763 0.02918 0.00408 Iteration 1 RMS(Cart)= 0.00007856 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R5 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R6 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R11 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A3 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A4 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A5 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A6 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A7 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A8 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A11 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A12 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A13 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A14 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A15 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A16 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A17 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A18 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A19 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A20 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A21 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A22 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A23 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A24 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 D1 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 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 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D5 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D10 -1.02005 0.00000 -0.00005 0.00008 0.00003 -1.02001 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 0.06812 -0.00001 0.00004 -0.00009 -0.00005 0.06807 D15 -3.08738 0.00000 0.00020 -0.00004 0.00016 -3.08722 D16 2.10878 0.00000 0.00016 -0.00007 0.00009 2.10887 D17 -1.04671 0.00001 0.00031 -0.00002 0.00029 -1.04642 D18 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864 D19 1.05900 0.00000 0.00026 0.00000 0.00027 1.05926 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=-1.572681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.098 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,9) 1.098 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5042 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0919 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0885 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4776 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8702 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.6601 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.6059 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.7419 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.19 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.7812 -DE/DX = 0.0 ! ! A9 A(7,4,15) 112.6721 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.19 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.6059 -DE/DX = 0.0 ! ! A12 A(4,7,10) 112.6721 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.6601 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.7812 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.7419 -DE/DX = 0.0 ! ! A16 A(7,10,11) 125.2867 -DE/DX = 0.0 ! ! A17 A(7,10,12) 115.7269 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.9818 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8702 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.6516 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4776 -DE/DX = 0.0 ! ! A22 A(1,15,4) 125.2867 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.9818 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.7269 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.7139 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.8937 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.564 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.3842 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -64.0624 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) 57.4933 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 180.0 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 64.0624 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -58.4443 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) 58.4443 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -57.4933 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 180.0 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 3.9027 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -176.8937 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 120.8241 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -59.9723 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -118.5276 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 60.676 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 118.5276 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -60.676 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -120.8241 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 59.9723 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -3.9027 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) 176.8937 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) -179.564 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) 0.7139 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -0.3842 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 179.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998072 0.225257 0.135031 2 1 0 3.031256 1.313105 0.116808 3 1 0 3.923404 -0.283523 0.392206 4 6 0 0.559398 0.178244 -0.504470 5 1 0 0.668190 1.269202 -0.563680 6 1 0 0.243606 -0.161687 -1.501520 7 6 0 -0.559398 -0.178244 0.504470 8 1 0 -0.243606 0.161687 1.501520 9 1 0 -0.668190 -1.269202 0.563680 10 6 0 -1.881128 0.445619 0.148916 11 6 0 -2.998072 -0.225257 -0.135031 12 1 0 -1.896504 1.536871 0.115699 13 1 0 -3.923404 0.283523 -0.392206 14 1 0 -3.031256 -1.313105 -0.116808 15 6 0 1.881128 -0.445619 -0.148916 16 1 0 1.896504 -1.536871 -0.115699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849593 0.000000 4 C 2.521568 2.789978 3.511950 0.000000 5 H 2.646955 2.459486 3.731098 1.097967 0.000000 6 H 3.227245 3.544713 4.140285 1.099721 1.762742 7 C 3.599290 3.907326 4.485443 1.548143 2.177847 8 H 3.518495 3.737367 4.335062 2.160807 2.514560 9 H 3.982289 4.533642 4.699330 2.177847 3.082263 10 C 4.884193 4.988494 5.855205 2.540584 2.772202 11 C 6.019107 6.227582 6.941773 3.599290 3.982289 12 H 5.067305 4.932838 6.104230 2.874358 2.666620 13 H 6.941773 7.048860 7.906278 4.485443 4.699330 14 H 6.227582 6.611021 7.048860 3.907326 4.533642 15 C 1.333516 2.118140 2.118958 1.504192 2.140994 16 H 2.093183 3.076376 2.436631 2.209212 3.095721 6 7 8 9 10 6 H 0.000000 7 C 2.160807 0.000000 8 H 3.059444 1.099721 0.000000 9 H 2.514560 1.097967 1.762742 0.000000 10 C 2.758125 1.504192 2.142809 2.140994 0.000000 11 C 3.518495 2.521568 3.227245 2.646955 1.333516 12 H 3.174991 2.209212 2.558066 3.095721 1.091866 13 H 4.335062 3.511950 4.140285 3.731098 2.118958 14 H 3.737367 2.789978 3.544713 2.459486 2.118140 15 C 2.142809 2.540584 2.758125 2.772202 3.877831 16 H 2.558066 2.874358 3.174991 2.666620 4.274434 11 12 13 14 15 11 C 0.000000 12 H 2.093183 0.000000 13 H 1.086846 2.436631 0.000000 14 H 1.088507 3.076376 1.849593 0.000000 15 C 4.884193 4.274434 5.855205 4.988494 0.000000 16 H 5.067305 4.887571 6.104230 4.932838 1.091866 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 2.998072 0.225257 0.135031 2 1 0 3.031256 1.313105 0.116808 3 1 0 3.923404 -0.283523 0.392206 4 6 0 0.559398 0.178244 -0.504470 5 1 0 0.668190 1.269202 -0.563680 6 1 0 0.243606 -0.161687 -1.501520 7 6 0 -0.559398 -0.178244 0.504470 8 1 0 -0.243606 0.161687 1.501520 9 1 0 -0.668190 -1.269202 0.563680 10 6 0 -1.881128 0.445619 0.148916 11 6 0 -2.998072 -0.225257 -0.135031 12 1 0 -1.896504 1.536871 0.115699 13 1 0 -3.923404 0.283523 -0.392206 14 1 0 -3.031256 -1.313105 -0.116808 15 6 0 1.881128 -0.445619 -0.148916 16 1 0 1.896504 -1.536871 -0.115699 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705824 1.3349191 1.3145437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.368722 0.365378 -0.032351 -0.006777 0.000825 2 H 0.368722 0.574895 -0.043775 -0.012410 0.007090 0.000154 3 H 0.365378 -0.043775 0.568443 0.004904 0.000054 -0.000207 4 C -0.032351 -0.012410 0.004904 5.054573 0.367797 0.363102 5 H -0.006777 0.007090 0.000054 0.367797 0.597700 -0.035492 6 H 0.000825 0.000154 -0.000207 0.363102 -0.035492 0.596267 7 C -0.001603 0.000191 -0.000103 0.351923 -0.038447 -0.043998 8 H 0.001655 0.000066 -0.000051 -0.043998 -0.004591 0.006300 9 H 0.000082 0.000020 0.000005 -0.038447 0.005352 -0.004591 10 C -0.000045 -0.000008 0.000002 -0.041045 -0.002063 0.000499 11 C -0.000001 0.000000 0.000000 -0.001603 0.000082 0.001655 12 H 0.000000 0.000000 0.000000 -0.002103 0.004040 -0.000168 13 H 0.000000 0.000000 0.000000 -0.000103 0.000005 -0.000051 14 H 0.000000 0.000000 0.000000 0.000191 0.000020 0.000066 15 C 0.684998 -0.035273 -0.024702 0.388354 -0.037936 -0.032383 16 H -0.047489 0.006120 -0.008201 -0.056889 0.005400 -0.001959 7 8 9 10 11 12 1 C -0.001603 0.001655 0.000082 -0.000045 -0.000001 0.000000 2 H 0.000191 0.000066 0.000020 -0.000008 0.000000 0.000000 3 H -0.000103 -0.000051 0.000005 0.000002 0.000000 0.000000 4 C 0.351923 -0.043998 -0.038447 -0.041045 -0.001603 -0.002103 5 H -0.038447 -0.004591 0.005352 -0.002063 0.000082 0.004040 6 H -0.043998 0.006300 -0.004591 0.000499 0.001655 -0.000168 7 C 5.054573 0.363102 0.367797 0.388354 -0.032351 -0.056889 8 H 0.363102 0.596267 -0.035492 -0.032383 0.000825 -0.001959 9 H 0.367797 -0.035492 0.597700 -0.037936 -0.006777 0.005400 10 C 0.388354 -0.032383 -0.037936 4.770364 0.684998 0.367102 11 C -0.032351 0.000825 -0.006777 0.684998 5.007037 -0.047489 12 H -0.056889 -0.001959 0.005400 0.367102 -0.047489 0.610139 13 H 0.004904 -0.000207 0.000054 -0.024702 0.365378 -0.008201 14 H -0.012410 0.000154 0.007090 -0.035273 0.368722 0.006120 15 C -0.041045 0.000499 -0.002063 0.003961 -0.000045 0.000030 16 H -0.002103 -0.000168 0.004040 0.000030 0.000000 0.000006 13 14 15 16 1 C 0.000000 0.000000 0.684998 -0.047489 2 H 0.000000 0.000000 -0.035273 0.006120 3 H 0.000000 0.000000 -0.024702 -0.008201 4 C -0.000103 0.000191 0.388354 -0.056889 5 H 0.000005 0.000020 -0.037936 0.005400 6 H -0.000051 0.000066 -0.032383 -0.001959 7 C 0.004904 -0.012410 -0.041045 -0.002103 8 H -0.000207 0.000154 0.000499 -0.000168 9 H 0.000054 0.007090 -0.002063 0.004040 10 C -0.024702 -0.035273 0.003961 0.000030 11 C 0.365378 0.368722 -0.000045 0.000000 12 H -0.008201 0.006120 0.000030 0.000006 13 H 0.568443 -0.043775 0.000002 0.000000 14 H -0.043775 0.574895 -0.000008 0.000000 15 C 0.000002 -0.000008 4.770364 0.367102 16 H 0.000000 0.000000 0.367102 0.610139 Mulliken atomic charges: 1 1 C -0.340432 2 H 0.134207 3 H 0.138252 4 C -0.301896 5 H 0.137767 6 H 0.149982 7 C -0.301896 8 H 0.149982 9 H 0.137767 10 C -0.041853 11 C -0.340432 12 H 0.123974 13 H 0.138252 14 H 0.134207 15 C -0.041853 16 H 0.123974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C -0.014148 7 C -0.014148 10 C 0.082121 11 C -0.067973 15 C 0.082121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7635 ZZ= -40.5730 XY= -0.0851 XZ= 1.1519 YZ= 0.1010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= -0.0851 XZ= 1.1519 YZ= 0.1010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2671 YYYY= -100.1704 ZZZZ= -84.2191 XXXY= -8.1721 XXXZ= 27.9318 YYYX= -0.5174 YYYZ= 0.9527 ZZZX= -0.2332 ZZZY= 2.0507 XXYY= -187.2644 XXZZ= -215.7640 YYZZ= -33.3399 XXYZ= -1.7506 YYXZ= 0.3394 ZZXY= -0.8867 N-N= 2.114885460077D+02 E-N=-9.649437535019D+02 KE= 2.322230917487D+02 Symmetry AG KE= 1.176805830966D+02 Symmetry AU KE= 1.145425086521D+02 1|1|UNPC-CHWS-264|FOpt|RB3LYP|6-31G(d)|C6H10|CWJ10|04-Mar-2013|0||# op t b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,2.99807 22473,0.2252567592,0.1350314729|H,3.0312557264,1.3131053557,0.11680759 03|H,3.9234038218,-0.2835230422,0.3922063936|C,0.5593979189,0.17824393 5,-0.5044700031|H,0.6681901181,1.2692018787,-0.5636802115|H,0.24360587 45,-0.1616872809,-1.5015199931|C,-0.5593979189,-0.178243935,0.50447000 31|H,-0.2436058745,0.1616872809,1.5015199931|H,-0.6681901181,-1.269201 8787,0.5636802115|C,-1.8811275443,0.4456189292,0.1489162766|C,-2.99807 22473,-0.2252567592,-0.1350314729|H,-1.8965041539,1.5368712983,0.11569 88684|H,-3.9234038218,0.2835230422,-0.3922063936|H,-3.0312557264,-1.31 31053557,-0.1168075903|C,1.8811275443,-0.4456189292,-0.1489162766|H,1. 8965041539,-1.5368712983,-0.1156988684||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,-0.0632412,0.8563824,0.0750 88|PG=CI [X(C6H10)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 14:14:34 2013.