Entering Link 1 = C:\G09W\l1.exe PID= 1476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2011 ****************************************** %chk=F:\Computational Lab\Mod 3\15hexadiene_react_anti_2_DFT.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; ------------------------------ 1,5-hexadiene React_Anti_2_DFT ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87017 0.45429 -0.16916 H 1.89032 1.53103 -0.16487 C 2.95606 -0.21907 0.14665 H 3.87267 0.27433 0.40837 H 2.97482 -1.29355 0.15292 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 H -1.89032 -1.53103 0.16487 C -2.95606 0.21907 -0.14665 H -2.97482 1.29355 -0.15292 H -3.87267 -0.27433 -0.40837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.3162 estimate D2E/DX2 ! ! R3 R(1,6) 1.5088 estimate D2E/DX2 ! ! R4 R(3,4) 1.0734 estimate D2E/DX2 ! ! R5 R(3,5) 1.0747 estimate D2E/DX2 ! ! R6 R(6,7) 1.0847 estimate D2E/DX2 ! ! R7 R(6,8) 1.0855 estimate D2E/DX2 ! ! R8 R(6,9) 1.5532 estimate D2E/DX2 ! ! R9 R(9,10) 1.0855 estimate D2E/DX2 ! ! R10 R(9,11) 1.0847 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6774 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.5122 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.8019 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8623 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8246 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3127 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9779 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9689 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.3427 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7302 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4043 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3307 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3307 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4043 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3427 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7302 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9689 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9779 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5122 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8019 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6774 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8246 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8623 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3127 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.2001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9568 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.0888 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 1.1545 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 174.2576 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 55.7776 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -64.3041 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -6.8122 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -125.2923 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 114.6261 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -58.955 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 58.2281 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 62.8169 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2281 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.8169 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.955 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3041 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6261 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.7776 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2923 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2576 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.8122 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1545 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0888 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9568 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870168 0.454291 -0.169159 2 1 0 1.890325 1.531032 -0.164872 3 6 0 2.956062 -0.219074 0.146647 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974819 -1.293553 0.152921 6 6 0 0.543920 -0.169429 -0.527757 7 1 0 0.649299 -1.246366 -0.603716 8 1 0 0.209849 0.198908 -1.492657 9 6 0 -0.543920 0.169429 0.527757 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246366 0.603716 12 6 0 -1.870168 -0.454291 0.169159 13 1 0 -1.890325 -1.531032 0.164872 14 6 0 -2.956062 0.219074 -0.146647 15 1 0 -2.974819 1.293553 -0.152921 16 1 0 -3.872670 -0.274326 -0.408369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.316176 2.072610 0.000000 4 H 2.091875 2.416114 1.073365 0.000000 5 H 2.092593 3.042269 1.074661 1.824729 0.000000 6 C 1.508824 2.199104 2.505137 3.486234 2.763376 7 H 2.138128 3.073543 2.634298 3.704988 2.445969 8 H 2.138580 2.522214 3.225478 4.127450 3.546889 9 C 2.528766 2.873891 3.542041 4.419449 3.829144 10 H 2.741308 3.186036 3.440224 4.250481 3.624258 11 H 2.751806 2.668605 3.918553 4.629388 4.448442 12 C 3.863948 4.265488 4.832011 5.793815 4.917166 13 H 4.265488 4.876298 5.020860 6.044065 4.870951 14 C 4.832011 5.020860 5.935588 6.851473 6.128061 15 H 4.917166 4.870951 6.128061 6.945644 6.494986 16 H 5.793815 6.044065 6.851473 7.807584 6.945644 6 7 8 9 10 6 C 0.000000 7 H 1.084743 0.000000 8 H 1.085499 1.752754 0.000000 9 C 1.553168 2.169903 2.156643 0.000000 10 H 2.156643 2.496013 3.040806 1.085499 0.000000 11 H 2.169903 3.059078 2.496013 1.084743 1.752754 12 C 2.528766 2.751806 2.741308 1.508824 2.138580 13 H 2.873891 2.668605 3.186036 2.199104 2.522214 14 C 3.542041 3.918553 3.440224 2.505137 3.225478 15 H 3.829144 4.448442 3.624258 2.763376 3.546889 16 H 4.419449 4.629388 4.250481 3.486234 4.127450 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073543 1.076939 0.000000 14 C 2.634298 1.316176 2.072610 0.000000 15 H 2.445969 2.092593 3.042269 1.074661 0.000000 16 H 3.704988 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870168 0.454291 -0.169159 2 1 0 1.890325 1.531032 -0.164872 3 6 0 2.956062 -0.219074 0.146647 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974819 -1.293553 0.152921 6 6 0 0.543920 -0.169429 -0.527757 7 1 0 0.649299 -1.246366 -0.603716 8 1 0 0.209849 0.198908 -1.492657 9 6 0 -0.543920 0.169429 0.527757 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246366 0.603716 12 6 0 -1.870168 -0.454291 0.169159 13 1 0 -1.890325 -1.531032 0.164872 14 6 0 -2.956062 0.219074 -0.146647 15 1 0 -2.974819 1.293553 -0.152921 16 1 0 -3.872670 -0.274326 -0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983003 1.3639929 1.3467952 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951665073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609545848 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53211 0.54915 0.58112 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65291 0.67148 0.68469 0.69639 0.70096 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19756 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43402 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64068 2.79167 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33378 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758325 0.368943 0.696086 -0.024946 -0.035493 0.389229 2 H 0.368943 0.610570 -0.049090 -0.008985 0.006650 -0.057376 3 C 0.696086 -0.049090 4.993767 0.366700 0.370525 -0.032594 4 H -0.024946 -0.008985 0.366700 0.570556 -0.045744 0.005341 5 H -0.035493 0.006650 0.370525 -0.045744 0.575943 -0.013611 6 C 0.389229 -0.057376 -0.032594 0.005341 -0.013611 5.051670 7 H -0.037321 0.005548 -0.007225 0.000047 0.007238 0.369319 8 H -0.031333 -0.002380 0.001495 -0.000224 0.000174 0.364655 9 C -0.043176 -0.001890 -0.002439 -0.000113 0.000233 0.355103 10 H 0.000366 -0.000183 0.002034 -0.000066 0.000101 -0.043131 11 H -0.002156 0.003950 0.000078 0.000005 0.000025 -0.038286 12 C 0.004243 0.000007 -0.000024 0.000002 -0.000013 -0.043176 13 H 0.000007 0.000006 0.000001 0.000000 0.000000 -0.001890 14 C -0.000024 0.000001 -0.000002 0.000000 0.000000 -0.002439 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000233 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.037321 -0.031333 -0.043176 0.000366 -0.002156 0.004243 2 H 0.005548 -0.002380 -0.001890 -0.000183 0.003950 0.000007 3 C -0.007225 0.001495 -0.002439 0.002034 0.000078 -0.000024 4 H 0.000047 -0.000224 -0.000113 -0.000066 0.000005 0.000002 5 H 0.007238 0.000174 0.000233 0.000101 0.000025 -0.000013 6 C 0.369319 0.364655 0.355103 -0.043131 -0.038286 -0.043176 7 H 0.594811 -0.035763 -0.038286 -0.004709 0.005532 -0.002156 8 H -0.035763 0.592130 -0.043131 0.006383 -0.004709 0.000366 9 C -0.038286 -0.043131 5.051670 0.364655 0.369319 0.389229 10 H -0.004709 0.006383 0.364655 0.592130 -0.035763 -0.031333 11 H 0.005532 -0.004709 0.369319 -0.035763 0.594811 -0.037321 12 C -0.002156 0.000366 0.389229 -0.031333 -0.037321 4.758325 13 H 0.003950 -0.000183 -0.057376 -0.002380 0.005548 0.368943 14 C 0.000078 0.002034 -0.032594 0.001495 -0.007225 0.696086 15 H 0.000025 0.000101 -0.013611 0.000174 0.007238 -0.035493 16 H 0.000005 -0.000066 0.005341 -0.000224 0.000047 -0.024946 13 14 15 16 1 C 0.000007 -0.000024 -0.000013 0.000002 2 H 0.000006 0.000001 0.000000 0.000000 3 C 0.000001 -0.000002 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001890 -0.002439 0.000233 -0.000113 7 H 0.003950 0.000078 0.000025 0.000005 8 H -0.000183 0.002034 0.000101 -0.000066 9 C -0.057376 -0.032594 -0.013611 0.005341 10 H -0.002380 0.001495 0.000174 -0.000224 11 H 0.005548 -0.007225 0.007238 0.000047 12 C 0.368943 0.696086 -0.035493 -0.024946 13 H 0.610570 -0.049090 0.006650 -0.008985 14 C -0.049090 4.993767 0.370525 0.366700 15 H 0.006650 0.370525 0.575943 -0.045744 16 H -0.008985 0.366700 -0.045744 0.570556 Mulliken atomic charges: 1 1 C -0.042741 2 H 0.124229 3 C -0.339312 4 H 0.137427 5 H 0.133970 6 C -0.302931 7 H 0.138905 8 H 0.150453 9 C -0.302931 10 H 0.150453 11 H 0.138905 12 C -0.042741 13 H 0.124229 14 C -0.339312 15 H 0.133970 16 H 0.137427 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081488 3 C -0.067915 6 C -0.013573 9 C -0.013573 12 C 0.081488 14 C -0.067915 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1216 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= -1014.8665 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= 2.130951665073D+02 E-N=-9.683908040445D+02 KE= 2.325010422344D+02 Symmetry AG KE= 1.178142079590D+02 Symmetry AU KE= 1.146868342755D+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 -0.018969185 -0.001608601 -0.007117849 2 1 0.000412389 0.010234461 0.000323069 3 6 0.010346139 -0.004719788 0.002880453 4 1 0.008676940 0.004417182 0.002548528 5 1 0.000119323 -0.010003815 -0.000000862 6 6 0.003496180 0.008569410 0.012596393 7 1 0.000987913 -0.008112400 -0.001390067 8 1 -0.002863832 0.002108325 -0.007793561 9 6 -0.003496180 -0.008569410 -0.012596393 10 1 0.002863832 -0.002108325 0.007793561 11 1 -0.000987913 0.008112400 0.001390067 12 6 0.018969185 0.001608601 0.007117849 13 1 -0.000412389 -0.010234461 -0.000323069 14 6 -0.010346139 0.004719788 -0.002880453 15 1 -0.000119323 0.010003815 0.000000862 16 1 -0.008676940 -0.004417182 -0.002548528 ------------------------------------------------------------------- Cartesian Forces: Max 0.018969185 RMS 0.007198191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022369931 RMS 0.005331805 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=-4.26741024D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351763 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 9.28D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R2 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R3 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R4 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R5 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R6 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R7 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R8 2.93506 -0.00005 0.00000 -0.00018 -0.00018 2.93488 R9 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R10 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R11 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R12 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R13 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R14 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R15 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 A1 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A2 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A3 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A4 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A5 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A6 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A7 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 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 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A11 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A12 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A13 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A14 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A15 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A16 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A17 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A18 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A19 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A20 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A21 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A22 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A23 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A24 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 D1 -0.00349 0.00004 0.00000 0.00036 0.00036 -0.00313 D2 -3.14084 0.00001 0.00000 -0.00043 -0.00043 -3.14127 D3 -3.12569 0.00009 0.00000 0.00311 0.00311 -3.12258 D4 0.02015 0.00006 0.00000 0.00232 0.00232 0.02247 D5 3.04137 -0.00054 0.00000 0.00351 0.00352 3.04489 D6 0.97350 0.00062 0.00000 0.01838 0.01838 0.99189 D7 -1.12232 0.00035 0.00000 0.01415 0.01413 -1.10819 D8 -0.11889 -0.00060 0.00000 0.00081 0.00083 -0.11807 D9 -2.18676 0.00056 0.00000 0.01569 0.01569 -2.17107 D10 2.00060 0.00029 0.00000 0.01146 0.01144 2.01204 D11 -1.02896 0.00052 0.00000 0.00652 0.00650 -1.02246 D12 1.01627 -0.00031 0.00000 -0.00666 -0.00669 1.00958 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09636 0.00083 0.00000 0.01318 0.01319 1.10955 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01627 0.00031 0.00000 0.00666 0.00669 -1.00958 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09636 -0.00083 0.00000 -0.01318 -0.01319 -1.10955 D19 1.02896 -0.00052 0.00000 -0.00652 -0.00650 1.02246 D20 1.12232 -0.00035 0.00000 -0.01415 -0.01413 1.10819 D21 -2.00060 -0.00029 0.00000 -0.01146 -0.01144 -2.01204 D22 -0.97350 -0.00062 0.00000 -0.01838 -0.01838 -0.99189 D23 2.18676 -0.00056 0.00000 -0.01569 -0.01569 2.17107 D24 -3.04137 0.00054 0.00000 -0.00351 -0.00352 -3.04489 D25 0.11889 0.00060 0.00000 -0.00081 -0.00083 0.11807 D26 -0.02015 -0.00006 0.00000 -0.00232 -0.00232 -0.02247 D27 3.12569 -0.00009 0.00000 -0.00311 -0.00311 3.12258 D28 3.14084 -0.00001 0.00000 0.00043 0.00043 3.14127 D29 0.00349 -0.00004 0.00000 -0.00036 -0.00036 0.00313 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=-2.160643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879315 0.452593 -0.167815 2 1 0 1.898264 1.544058 -0.158487 3 6 0 2.986476 -0.224117 0.145457 4 1 0 3.914157 0.278952 0.408791 5 1 0 3.010907 -1.312779 0.148193 6 6 0 0.551175 -0.168518 -0.520399 7 1 0 0.660828 -1.257109 -0.598921 8 1 0 0.216042 0.195110 -1.500862 9 6 0 -0.551175 0.168518 0.520399 10 1 0 -0.216042 -0.195110 1.500862 11 1 0 -0.660828 1.257109 0.598921 12 6 0 -1.879315 -0.452593 0.167815 13 1 0 -1.898264 -1.544058 0.158487 14 6 0 -2.986476 0.224117 -0.145457 15 1 0 -3.010907 1.312779 -0.148193 16 1 0 -3.914157 -0.278952 -0.408791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091670 0.000000 3 C 1.334871 2.098340 0.000000 4 H 2.122077 2.446656 1.087666 0.000000 5 H 2.120589 3.081160 1.088940 1.848616 0.000000 6 C 1.507996 2.208743 2.525301 3.517567 2.794035 7 H 2.143279 3.093827 2.651378 3.736190 2.466606 8 H 2.147042 2.539981 3.249834 4.162915 3.578321 9 C 2.541971 2.890111 3.579066 4.468092 3.875719 10 H 2.755817 3.201318 3.477655 4.298361 3.673159 11 H 2.772627 2.684206 3.962636 4.682247 4.504345 12 C 3.880633 4.285229 4.871203 5.844446 4.965337 13 H 4.285229 4.904137 5.059950 6.096742 4.914626 14 C 4.871203 5.059950 5.996807 6.923073 6.198135 15 H 4.965337 4.914626 6.198135 7.023926 6.575989 16 H 5.844446 6.096742 6.923073 7.890641 7.023926 6 7 8 9 10 6 C 0.000000 7 H 1.096914 0.000000 8 H 1.098111 1.766430 0.000000 9 C 1.553070 2.180422 2.162134 0.000000 10 H 2.162134 2.511142 3.057665 1.098111 0.000000 11 H 2.180422 3.082677 2.511142 1.096914 1.766430 12 C 2.541971 2.772627 2.755817 1.507996 2.147042 13 H 2.890111 2.684206 3.201318 2.208743 2.539981 14 C 3.579066 3.962636 3.477655 2.525301 3.249834 15 H 3.875719 4.504345 3.673159 2.794035 3.578321 16 H 4.468092 4.682247 4.298361 3.517567 4.162915 11 12 13 14 15 11 H 0.000000 12 C 2.143279 0.000000 13 H 3.093827 1.091670 0.000000 14 C 2.651378 1.334871 2.098340 0.000000 15 H 2.466606 2.120589 3.081160 1.088940 0.000000 16 H 3.736190 2.122077 2.446656 1.087666 1.848616 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879315 0.452593 -0.167815 2 1 0 1.898264 1.544058 -0.158487 3 6 0 2.986476 -0.224117 0.145457 4 1 0 3.914157 0.278952 0.408791 5 1 0 3.010907 -1.312779 0.148193 6 6 0 0.551175 -0.168518 -0.520399 7 1 0 0.660828 -1.257109 -0.598921 8 1 0 0.216042 0.195110 -1.500862 9 6 0 -0.551175 0.168518 0.520399 10 1 0 -0.216042 -0.195110 1.500862 11 1 0 -0.660828 1.257109 0.598921 12 6 0 -1.879315 -0.452593 0.167815 13 1 0 -1.898264 -1.544058 0.158487 14 6 0 -2.986476 0.224117 -0.145457 15 1 0 -3.010907 1.312779 -0.148193 16 1 0 -3.914157 -0.278952 -0.408791 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8587215 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4216544001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. 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 -0.000933446 -0.001788583 -0.000349981 2 1 0.000665967 -0.000001196 0.000371573 3 6 -0.000556675 0.000966147 -0.000251198 4 1 -0.000530944 0.000030586 -0.000319128 5 1 -0.000346472 0.000285208 -0.000044293 6 6 0.001005448 0.001729437 0.002999304 7 1 -0.000180774 -0.000449832 -0.000385054 8 1 0.000054133 -0.000281519 -0.000770473 9 6 -0.001005448 -0.001729437 -0.002999304 10 1 -0.000054133 0.000281519 0.000770473 11 1 0.000180774 0.000449832 0.000385054 12 6 0.000933446 0.001788583 0.000349981 13 1 -0.000665967 0.000001196 -0.000371573 14 6 0.000556675 -0.000966147 0.000251198 15 1 0.000346472 -0.000285208 0.000044293 16 1 0.000530944 -0.000030586 0.000319128 ------------------------------------------------------------------- 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=-9.91293850D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01793. Iteration 1 RMS(Cart)= 0.00883984 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 8.59D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R2 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R3 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R4 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R5 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R6 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R7 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R8 2.93488 -0.00154 0.00000 -0.00553 -0.00553 2.92935 R9 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R10 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R11 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R12 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R13 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R15 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 A1 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A2 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A3 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A4 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A5 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A6 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A7 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 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 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A11 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A12 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A13 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A14 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A15 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A16 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A17 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A18 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A19 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A20 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A22 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A23 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A24 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 D1 -0.00313 -0.00010 -0.00001 -0.00240 -0.00241 -0.00554 D2 -3.14127 -0.00001 0.00001 0.00038 0.00038 -3.14088 D3 -3.12258 -0.00017 -0.00006 -0.00588 -0.00593 -3.12851 D4 0.02247 -0.00008 -0.00004 -0.00310 -0.00314 0.01934 D5 3.04489 -0.00011 -0.00006 0.01066 0.01059 3.05548 D6 0.99189 0.00030 -0.00033 0.01737 0.01703 1.00892 D7 -1.10819 0.00005 -0.00025 0.01435 0.01409 -1.09409 D8 -0.11807 -0.00006 -0.00001 0.01391 0.01389 -0.10417 D9 -2.17107 0.00036 -0.00028 0.02062 0.02034 -2.15073 D10 2.01204 0.00010 -0.00021 0.01760 0.01740 2.02944 D11 -1.02246 0.00005 -0.00012 0.00152 0.00140 -1.02106 D12 1.00958 -0.00022 0.00012 -0.00409 -0.00397 1.00560 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.10955 0.00027 -0.00024 0.00561 0.00538 1.11493 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00958 0.00022 -0.00012 0.00409 0.00397 -1.00560 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10955 -0.00027 0.00024 -0.00561 -0.00538 -1.11493 D19 1.02246 -0.00005 0.00012 -0.00152 -0.00140 1.02106 D20 1.10819 -0.00005 0.00025 -0.01435 -0.01409 1.09409 D21 -2.01204 -0.00010 0.00021 -0.01760 -0.01740 -2.02944 D22 -0.99189 -0.00030 0.00033 -0.01737 -0.01703 -1.00892 D23 2.17107 -0.00036 0.00028 -0.02062 -0.02034 2.15073 D24 -3.04489 0.00011 0.00006 -0.01066 -0.01059 -3.05548 D25 0.11807 0.00006 0.00001 -0.01391 -0.01389 0.10417 D26 -0.02247 0.00008 0.00004 0.00310 0.00314 -0.01934 D27 3.12258 0.00017 0.00006 0.00588 0.00593 3.12851 D28 3.14127 0.00001 -0.00001 -0.00038 -0.00038 3.14088 D29 0.00313 0.00010 0.00001 0.00240 0.00241 0.00554 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=-5.111615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878166 0.450626 -0.161470 2 1 0 1.899161 1.542291 -0.145095 3 6 0 2.987600 -0.224009 0.142767 4 1 0 3.914817 0.281098 0.402004 5 1 0 3.013443 -1.312509 0.138856 6 6 0 0.553839 -0.170918 -0.514574 7 1 0 0.662709 -1.260813 -0.588762 8 1 0 0.225313 0.184688 -1.501434 9 6 0 -0.553839 0.170918 0.514574 10 1 0 -0.225313 -0.184688 1.501434 11 1 0 -0.662709 1.260813 0.588762 12 6 0 -1.878166 -0.450626 0.161470 13 1 0 -1.899161 -1.542291 0.145095 14 6 0 -2.987600 0.224009 -0.142767 15 1 0 -3.013443 1.312509 -0.138856 16 1 0 -3.914817 -0.281098 -0.402004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091990 0.000000 3 C 1.333617 2.094607 0.000000 4 H 2.119950 2.439834 1.087229 0.000000 5 H 2.118418 3.077684 1.088814 1.849677 0.000000 6 C 1.504939 2.209410 2.521529 3.512920 2.789240 7 H 2.142180 3.095649 2.648625 3.733003 2.461311 8 H 2.144330 2.546470 3.240472 4.152687 3.564523 9 C 2.539669 2.886699 3.582736 4.471431 3.881652 10 H 2.755630 3.194824 3.488600 4.308872 3.690276 11 H 2.770433 2.679730 3.965900 4.684918 4.509822 12 C 3.876413 4.281810 4.871076 5.843965 4.967011 13 H 4.281810 4.901643 5.061453 6.098613 4.917980 14 C 4.871076 5.061453 5.998771 6.924116 6.201026 15 H 4.967011 4.917980 6.201026 7.025463 6.579606 16 H 5.843965 6.098613 6.924116 7.890858 7.025463 6 7 8 9 10 6 C 0.000000 7 H 1.097828 0.000000 8 H 1.099217 1.764584 0.000000 9 C 1.550144 2.178805 2.161378 0.000000 10 H 2.161378 2.513075 3.058875 1.099217 0.000000 11 H 2.178805 3.082513 2.513075 1.097828 1.764584 12 C 2.539669 2.770433 2.755630 1.504939 2.144330 13 H 2.886699 2.679730 3.194824 2.209410 2.546470 14 C 3.582736 3.965900 3.488600 2.521529 3.240472 15 H 3.881652 4.509822 3.690276 2.789240 3.564523 16 H 4.471431 4.684918 4.308872 3.512920 4.152687 11 12 13 14 15 11 H 0.000000 12 C 2.142180 0.000000 13 H 3.095649 1.091990 0.000000 14 C 2.648625 1.333617 2.094607 0.000000 15 H 2.461311 2.118418 3.077684 1.088814 0.000000 16 H 3.733003 2.119950 2.439834 1.087229 1.849677 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878166 0.450626 -0.161470 2 1 0 1.899161 1.542291 -0.145095 3 6 0 2.987600 -0.224009 0.142767 4 1 0 3.914817 0.281098 0.402004 5 1 0 3.013443 -1.312509 0.138856 6 6 0 0.553839 -0.170918 -0.514574 7 1 0 0.662709 -1.260813 -0.588762 8 1 0 0.225313 0.184688 -1.501434 9 6 0 -0.553839 0.170918 0.514574 10 1 0 -0.225313 -0.184688 1.501434 11 1 0 -0.662709 1.260813 0.588762 12 6 0 -1.878166 -0.450626 0.161470 13 1 0 -1.899161 -1.542291 0.145095 14 6 0 -2.987600 0.224009 -0.142767 15 1 0 -3.013443 1.312509 -0.138856 16 1 0 -3.914817 -0.281098 -0.402004 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9998608 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5726009099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. 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 -0.000279155 -0.000291540 -0.000185614 2 1 0.000113779 -0.000137565 0.000179293 3 6 0.000272225 0.000059630 -0.000123825 4 1 -0.000232413 -0.000051069 -0.000103758 5 1 -0.000070882 0.000191704 0.000049471 6 6 0.000106065 0.000552137 0.000967960 7 1 -0.000020062 0.000014497 -0.000096436 8 1 0.000048686 -0.000185065 -0.000194269 9 6 -0.000106065 -0.000552137 -0.000967960 10 1 -0.000048686 0.000185065 0.000194269 11 1 0.000020062 -0.000014497 0.000096436 12 6 0.000279155 0.000291540 0.000185614 13 1 -0.000113779 0.000137565 -0.000179293 14 6 -0.000272225 -0.000059630 0.000123825 15 1 0.000070882 -0.000191704 -0.000049471 16 1 0.000232413 0.000051069 0.000103758 ------------------------------------------------------------------- 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=-4.72942144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50665 -0.50665 Iteration 1 RMS(Cart)= 0.01142017 RMS(Int)= 0.00004638 Iteration 2 RMS(Cart)= 0.00006546 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 9.46D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R2 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R3 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R4 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R5 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R6 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R7 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R8 2.92935 -0.00042 -0.00280 -0.00034 -0.00314 2.92621 R9 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R10 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R11 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R12 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R13 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R15 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 A1 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A2 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A3 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A4 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A5 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A6 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A7 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 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 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A11 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A12 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A13 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A14 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A15 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A16 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A17 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A18 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A19 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A20 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A21 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A22 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A24 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 D1 -0.00554 -0.00002 -0.00122 0.00031 -0.00091 -0.00645 D2 -3.14088 -0.00005 0.00019 -0.00207 -0.00188 3.14043 D3 -3.12851 -0.00004 -0.00300 0.00002 -0.00298 -3.13149 D4 0.01934 -0.00007 -0.00159 -0.00236 -0.00395 0.01539 D5 3.05548 -0.00004 0.00536 0.01119 0.01655 3.07203 D6 1.00892 0.00018 0.00863 0.01351 0.02214 1.03105 D7 -1.09409 0.00007 0.00714 0.01238 0.01952 -1.07457 D8 -0.10417 -0.00002 0.00704 0.01148 0.01852 -0.08565 D9 -2.15073 0.00019 0.01030 0.01380 0.02411 -2.12663 D10 2.02944 0.00009 0.00881 0.01267 0.02149 2.05093 D11 -1.02106 0.00006 0.00071 0.00111 0.00183 -1.01923 D12 1.00560 -0.00006 -0.00201 -0.00038 -0.00240 1.00321 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11493 0.00011 0.00272 0.00149 0.00422 1.11915 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00560 0.00006 0.00201 0.00038 0.00240 -1.00321 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11493 -0.00011 -0.00272 -0.00149 -0.00422 -1.11915 D19 1.02106 -0.00006 -0.00071 -0.00111 -0.00183 1.01923 D20 1.09409 -0.00007 -0.00714 -0.01238 -0.01952 1.07457 D21 -2.02944 -0.00009 -0.00881 -0.01267 -0.02149 -2.05093 D22 -1.00892 -0.00018 -0.00863 -0.01351 -0.02214 -1.03105 D23 2.15073 -0.00019 -0.01030 -0.01380 -0.02411 2.12663 D24 -3.05548 0.00004 -0.00536 -0.01119 -0.01655 -3.07203 D25 0.10417 0.00002 -0.00704 -0.01148 -0.01852 0.08565 D26 -0.01934 0.00007 0.00159 0.00236 0.00395 -0.01539 D27 3.12851 0.00004 0.00300 -0.00002 0.00298 3.13149 D28 3.14088 0.00005 -0.00019 0.00207 0.00188 -3.14043 D29 0.00554 0.00002 0.00122 -0.00031 0.00091 0.00645 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031231 0.001800 NO RMS Displacement 0.011412 0.001200 NO Predicted change in Energy=-1.661374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879777 0.447729 -0.154597 2 1 0 1.899277 1.539163 -0.128568 3 6 0 2.993430 -0.224576 0.138375 4 1 0 3.919334 0.282830 0.395983 5 1 0 3.022877 -1.312654 0.126966 6 6 0 0.557331 -0.174439 -0.508332 7 1 0 0.666109 -1.265060 -0.575394 8 1 0 0.235842 0.171554 -1.501508 9 6 0 -0.557331 0.174439 0.508332 10 1 0 -0.235842 -0.171554 1.501508 11 1 0 -0.666109 1.265060 0.575394 12 6 0 -1.879777 -0.447729 0.154597 13 1 0 -1.899277 -1.539163 0.128568 14 6 0 -2.993430 0.224576 -0.138375 15 1 0 -3.022877 1.312654 -0.126966 16 1 0 -3.919334 -0.282830 -0.395983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091918 0.000000 3 C 1.333436 2.092655 0.000000 4 H 2.118991 2.436012 1.086794 0.000000 5 H 2.117759 3.075814 1.088536 1.849750 0.000000 6 C 1.503691 2.209405 2.520977 3.511402 2.788916 7 H 2.140959 3.095807 2.647356 3.731355 2.459660 8 H 2.143120 2.553886 3.232712 4.144993 3.552796 9 C 2.540404 2.881498 3.592212 4.479386 3.895481 10 H 2.757179 3.184719 3.505587 4.323672 3.716278 11 H 2.771723 2.674304 3.975202 4.692894 4.522645 12 C 3.877072 4.278921 4.878340 5.849929 4.978440 13 H 4.278921 4.896041 5.066243 6.103065 4.927363 14 C 4.878340 5.066243 6.010060 6.933631 6.215258 15 H 4.978440 4.927363 6.215258 7.037635 6.596049 16 H 5.849929 6.103065 6.933631 7.898854 7.037635 6 7 8 9 10 6 C 0.000000 7 H 1.098082 0.000000 8 H 1.099757 1.762577 0.000000 9 C 1.548481 2.177941 2.160692 0.000000 10 H 2.160692 2.514517 3.059137 1.099757 0.000000 11 H 2.177941 3.082308 2.514517 1.098082 1.762577 12 C 2.540404 2.771723 2.757179 1.503691 2.143120 13 H 2.881498 2.674304 3.184719 2.209405 2.553886 14 C 3.592212 3.975202 3.505587 2.520977 3.232712 15 H 3.895481 4.522645 3.716278 2.788916 3.552796 16 H 4.479386 4.692894 4.323672 3.511402 4.144993 11 12 13 14 15 11 H 0.000000 12 C 2.140959 0.000000 13 H 3.095807 1.091918 0.000000 14 C 2.647356 1.333436 2.092655 0.000000 15 H 2.459660 2.117759 3.075814 1.088536 0.000000 16 H 3.731355 2.118991 2.436012 1.086794 1.849750 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879777 0.447729 -0.154597 2 1 0 1.899277 1.539163 -0.128568 3 6 0 2.993430 -0.224576 0.138375 4 1 0 3.919334 0.282830 0.395983 5 1 0 3.022877 -1.312654 0.126966 6 6 0 0.557331 -0.174439 -0.508332 7 1 0 0.666109 -1.265060 -0.575394 8 1 0 0.235842 0.171554 -1.501508 9 6 0 -0.557331 0.174439 0.508332 10 1 0 -0.235842 -0.171554 1.501508 11 1 0 -0.666109 1.265060 0.575394 12 6 0 -1.879777 -0.447729 0.154597 13 1 0 -1.899277 -1.539163 0.128568 14 6 0 -2.993430 0.224576 -0.138375 15 1 0 -3.022877 1.312654 -0.126966 16 1 0 -3.919334 -0.282830 -0.395983 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1647967 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5525416623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. 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 0.000191245 0.000246491 0.000140594 2 1 -0.000113925 -0.000030584 0.000014551 3 6 0.000031311 -0.000151868 -0.000070686 4 1 0.000037958 0.000000642 -0.000022089 5 1 0.000048369 0.000002075 0.000031038 6 6 -0.000320539 -0.000224870 -0.000254710 7 1 0.000021448 0.000066919 0.000082908 8 1 0.000065303 -0.000002312 0.000046660 9 6 0.000320539 0.000224870 0.000254710 10 1 -0.000065303 0.000002312 -0.000046660 11 1 -0.000021448 -0.000066919 -0.000082908 12 6 -0.000191245 -0.000246491 -0.000140594 13 1 0.000113925 0.000030584 -0.000014551 14 6 -0.000031311 0.000151868 0.000070686 15 1 -0.000048369 -0.000002075 -0.000031038 16 1 -0.000037958 -0.000000642 0.000022089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320539 RMS 0.000129414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226039 RMS 0.000063362 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.95D-05 DEPred=-1.66D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.6564D-01 2.1824D-01 Trust test= 1.17D+00 RLast= 7.27D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03222 0.04029 Eigenvalues --- 0.04032 0.05394 0.05430 0.09182 0.09334 Eigenvalues --- 0.12841 0.12905 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16887 0.21788 0.21943 Eigenvalues --- 0.22000 0.22047 0.27152 0.31469 0.33662 Eigenvalues --- 0.35285 0.35338 0.35427 0.35818 0.36367 Eigenvalues --- 0.36524 0.36647 0.36755 0.36808 0.37482 Eigenvalues --- 0.62894 0.69598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.92656538D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36537 -0.48889 0.12351 Iteration 1 RMS(Cart)= 0.00611885 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 1.59D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R2 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R3 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R4 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R5 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R6 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R7 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R8 2.92621 0.00000 -0.00047 -0.00033 -0.00079 2.92541 R9 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R10 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R11 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R13 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R14 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 A1 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A2 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A3 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A4 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A5 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A6 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A7 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 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 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A11 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A12 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A13 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A14 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A15 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A16 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A17 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A18 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A19 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A20 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A21 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A22 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A23 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A24 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 D1 -0.00645 -0.00001 -0.00004 -0.00033 -0.00036 -0.00681 D2 3.14043 0.00000 -0.00073 0.00085 0.00012 3.14055 D3 -3.13149 -0.00003 -0.00036 -0.00229 -0.00265 -3.13414 D4 0.01539 -0.00003 -0.00106 -0.00111 -0.00216 0.01322 D5 3.07203 0.00003 0.00474 0.00470 0.00944 3.08147 D6 1.03105 0.00002 0.00599 0.00408 0.01007 1.04112 D7 -1.07457 0.00002 0.00539 0.00440 0.00979 -1.06478 D8 -0.08565 0.00006 0.00505 0.00661 0.01166 -0.07399 D9 -2.12663 0.00004 0.00630 0.00600 0.01229 -2.11433 D10 2.05093 0.00005 0.00570 0.00632 0.01202 2.06295 D11 -1.01923 -0.00003 0.00049 -0.00079 -0.00030 -1.01953 D12 1.00321 0.00002 -0.00038 0.00032 -0.00006 1.00315 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.11915 -0.00005 0.00088 -0.00112 -0.00024 1.11892 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00321 -0.00002 0.00038 -0.00032 0.00006 -1.00315 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11915 0.00005 -0.00088 0.00112 0.00024 -1.11892 D19 1.01923 0.00003 -0.00049 0.00079 0.00030 1.01953 D20 1.07457 -0.00002 -0.00539 -0.00440 -0.00979 1.06478 D21 -2.05093 -0.00005 -0.00570 -0.00632 -0.01202 -2.06295 D22 -1.03105 -0.00002 -0.00599 -0.00408 -0.01007 -1.04112 D23 2.12663 -0.00004 -0.00630 -0.00600 -0.01229 2.11433 D24 -3.07203 -0.00003 -0.00474 -0.00470 -0.00944 -3.08147 D25 0.08565 -0.00006 -0.00505 -0.00661 -0.01166 0.07399 D26 -0.01539 0.00003 0.00106 0.00111 0.00216 -0.01322 D27 3.13149 0.00003 0.00036 0.00229 0.00265 3.13414 D28 -3.14043 0.00000 0.00073 -0.00085 -0.00012 -3.14055 D29 0.00645 0.00001 0.00004 0.00033 0.00036 0.00681 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=-2.461286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880517 0.446318 -0.150477 2 1 0 1.897747 1.537656 -0.120024 3 6 0 2.996412 -0.225046 0.136365 4 1 0 3.922018 0.283407 0.392938 5 1 0 3.028347 -1.312972 0.120332 6 6 0 0.558784 -0.176839 -0.505582 7 1 0 0.667560 -1.267732 -0.567728 8 1 0 0.241216 0.165009 -1.501499 9 6 0 -0.558784 0.176839 0.505582 10 1 0 -0.241216 -0.165009 1.501499 11 1 0 -0.667560 1.267732 0.567728 12 6 0 -1.880517 -0.446318 0.150477 13 1 0 -1.897747 -1.537656 0.120024 14 6 0 -2.996412 0.225046 -0.136365 15 1 0 -3.028347 1.312972 -0.120332 16 1 0 -3.922018 -0.283407 -0.392938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091898 0.000000 3 C 1.333502 2.092825 0.000000 4 H 2.118859 2.435968 1.086785 0.000000 5 H 2.118007 3.076053 1.088513 1.849700 0.000000 6 C 1.503796 2.209292 2.521200 3.511482 2.789500 7 H 2.140872 3.095804 2.646977 3.731006 2.459428 8 H 2.142826 2.556703 3.228908 4.141402 3.547233 9 C 2.540319 2.877108 3.596839 4.483484 3.903263 10 H 2.757625 3.178611 3.514175 4.331569 3.730346 11 H 2.771866 2.669581 3.979843 4.697198 4.529893 12 C 3.877209 4.276050 4.881966 5.853264 4.984871 13 H 4.276050 4.890904 5.067150 6.104131 4.931216 14 C 4.881966 5.067150 6.015887 6.938893 6.223271 15 H 4.984871 4.931216 6.223271 7.044928 6.605834 16 H 5.853264 6.104131 6.938893 7.903655 7.044928 6 7 8 9 10 6 C 0.000000 7 H 1.098063 0.000000 8 H 1.099800 1.762512 0.000000 9 C 1.548063 2.177774 2.160674 0.000000 10 H 2.160674 2.514671 3.059354 1.099800 0.000000 11 H 2.177774 3.082270 2.514671 1.098063 1.762512 12 C 2.540319 2.771866 2.757625 1.503796 2.142826 13 H 2.877108 2.669581 3.178611 2.209292 2.556703 14 C 3.596839 3.979843 3.514175 2.521200 3.228908 15 H 3.903263 4.529893 3.730346 2.789500 3.547233 16 H 4.483484 4.697198 4.331569 3.511482 4.141402 11 12 13 14 15 11 H 0.000000 12 C 2.140872 0.000000 13 H 3.095804 1.091898 0.000000 14 C 2.646977 1.333502 2.092825 0.000000 15 H 2.459428 2.118007 3.076053 1.088513 0.000000 16 H 3.731006 2.118859 2.435968 1.086785 1.849700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880517 0.446318 -0.150477 2 1 0 1.897747 1.537656 -0.120024 3 6 0 2.996412 -0.225046 0.136365 4 1 0 3.922018 0.283407 0.392938 5 1 0 3.028347 -1.312972 0.120332 6 6 0 0.558784 -0.176839 -0.505582 7 1 0 0.667560 -1.267732 -0.567728 8 1 0 0.241216 0.165009 -1.501499 9 6 0 -0.558784 0.176839 0.505582 10 1 0 -0.241216 -0.165009 1.501499 11 1 0 -0.667560 1.267732 0.567728 12 6 0 -1.880517 -0.446318 0.150477 13 1 0 -1.897747 -1.537656 0.120024 14 6 0 -2.996412 0.225046 -0.136365 15 1 0 -3.028347 1.312972 -0.120332 16 1 0 -3.922018 -0.283407 -0.392938 --------------------------------------------------------------------- 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5195890650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. 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 0.000225507 0.000129296 0.000048804 2 1 -0.000081385 -0.000015505 0.000004381 3 6 -0.000029434 -0.000046777 -0.000065800 4 1 0.000043011 -0.000005972 0.000021399 5 1 0.000024839 -0.000004792 0.000021237 6 6 -0.000178196 -0.000188118 -0.000227004 7 1 0.000014434 0.000051532 0.000060548 8 1 0.000031190 0.000014226 0.000053988 9 6 0.000178196 0.000188118 0.000227004 10 1 -0.000031190 -0.000014226 -0.000053988 11 1 -0.000014434 -0.000051532 -0.000060548 12 6 -0.000225507 -0.000129296 -0.000048804 13 1 0.000081385 0.000015505 -0.000004381 14 6 0.000029434 0.000046777 0.000065800 15 1 -0.000024839 0.000004792 -0.000021237 16 1 -0.000043011 0.000005972 -0.000021399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227004 RMS 0.000095076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195635 RMS 0.000046455 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-06 DEPred=-2.46D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.6564D-01 1.1474D-01 Trust test= 1.50D+00 RLast= 3.82D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03142 0.03198 0.03198 0.03294 0.04027 Eigenvalues --- 0.04029 0.05334 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12903 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16174 0.21763 0.21943 Eigenvalues --- 0.22000 0.22074 0.27491 0.31469 0.32538 Eigenvalues --- 0.35114 0.35338 0.35427 0.35455 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37814 Eigenvalues --- 0.62894 0.68556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.26543546D-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 5.37D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R2 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R3 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R4 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R5 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R8 2.92541 0.00009 0.00005 0.00010 0.00015 2.92557 R9 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 A1 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A2 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A3 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A4 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A5 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A6 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A7 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 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 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A11 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A12 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A13 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A14 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A15 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A16 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A17 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A18 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A19 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A20 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A21 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A22 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A23 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A24 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 D1 -0.00681 0.00001 0.00003 0.00007 0.00011 -0.00671 D2 3.14055 -0.00002 -0.00007 -0.00074 -0.00081 3.13974 D3 -3.13414 0.00002 -0.00084 0.00100 0.00016 -3.13398 D4 0.01322 -0.00001 -0.00095 0.00019 -0.00076 0.01246 D5 3.08147 0.00003 0.00444 0.00147 0.00591 3.08738 D6 1.04112 0.00001 0.00433 0.00126 0.00559 1.04671 D7 -1.06478 0.00002 0.00438 0.00140 0.00578 -1.05900 D8 -0.07399 0.00002 0.00531 0.00057 0.00587 -0.06812 D9 -2.11433 0.00000 0.00519 0.00036 0.00555 -2.10878 D10 2.06295 0.00001 0.00525 0.00050 0.00575 2.06870 D11 -1.01953 -0.00002 -0.00022 -0.00030 -0.00052 -1.02005 D12 1.00315 0.00002 0.00029 0.00001 0.00030 1.00345 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.11892 -0.00003 -0.00050 -0.00031 -0.00082 1.11810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00315 -0.00002 -0.00029 -0.00001 -0.00030 -1.00345 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.11892 0.00003 0.00050 0.00031 0.00082 -1.11810 D19 1.01953 0.00002 0.00022 0.00030 0.00052 1.02005 D20 1.06478 -0.00002 -0.00438 -0.00140 -0.00578 1.05900 D21 -2.06295 -0.00001 -0.00525 -0.00050 -0.00575 -2.06870 D22 -1.04112 -0.00001 -0.00433 -0.00126 -0.00559 -1.04671 D23 2.11433 0.00000 -0.00519 -0.00036 -0.00555 2.10878 D24 -3.08147 -0.00003 -0.00444 -0.00147 -0.00591 -3.08738 D25 0.07399 -0.00002 -0.00531 -0.00057 -0.00587 0.06812 D26 -0.01322 0.00001 0.00095 -0.00019 0.00076 -0.01246 D27 3.13414 -0.00002 0.00084 -0.00100 -0.00016 3.13398 D28 -3.14055 0.00002 0.00007 0.00074 0.00081 -3.13974 D29 0.00681 -0.00001 -0.00003 -0.00007 -0.00011 0.00671 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=-7.581725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881128 0.445619 -0.148916 2 1 0 1.896504 1.536871 -0.115699 3 6 0 2.998072 -0.225257 0.135032 4 1 0 3.923404 0.283523 0.392206 5 1 0 3.031256 -1.313105 0.116808 6 6 0 0.559398 -0.178244 -0.504470 7 1 0 0.668190 -1.269202 -0.563680 8 1 0 0.243606 0.161687 -1.501520 9 6 0 -0.559398 0.178244 0.504470 10 1 0 -0.243606 -0.161687 1.501520 11 1 0 -0.668190 1.269202 0.563680 12 6 0 -1.881128 -0.445619 0.148916 13 1 0 -1.896504 -1.536871 0.115699 14 6 0 -2.998072 0.225257 -0.135032 15 1 0 -3.031256 1.313105 -0.116808 16 1 0 -3.923404 -0.283523 -0.392206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091866 0.000000 3 C 1.333516 2.093183 0.000000 4 H 2.118958 2.436631 1.086846 0.000000 5 H 2.118140 3.076376 1.088507 1.849593 0.000000 6 C 1.504192 2.209212 2.521568 3.511950 2.789978 7 H 2.140994 3.095721 2.646955 3.731098 2.459486 8 H 2.142809 2.558066 3.227245 4.140285 3.544713 9 C 2.540584 2.874358 3.599290 4.485443 3.907326 10 H 2.758125 3.174991 3.518495 4.335062 3.737367 11 H 2.772202 2.666620 3.982289 4.699330 4.533641 12 C 3.877831 4.274434 4.884193 5.855205 4.988494 13 H 4.274434 4.887571 5.067305 6.104230 4.932838 14 C 4.884193 5.067305 6.019107 6.941773 6.227582 15 H 4.988494 4.932838 6.227582 7.048860 6.611021 16 H 5.855205 6.104230 6.941773 7.906278 7.048860 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762742 0.000000 9 C 1.548143 2.177847 2.160807 0.000000 10 H 2.160807 2.514560 3.059444 1.099721 0.000000 11 H 2.177847 3.082263 2.514560 1.097967 1.762742 12 C 2.540584 2.772202 2.758125 1.504192 2.142809 13 H 2.874358 2.666620 3.174991 2.209212 2.558066 14 C 3.599290 3.982289 3.518495 2.521568 3.227245 15 H 3.907326 4.533641 3.737367 2.789978 3.544713 16 H 4.485443 4.699330 4.335062 3.511950 4.140285 11 12 13 14 15 11 H 0.000000 12 C 2.140994 0.000000 13 H 3.095721 1.091866 0.000000 14 C 2.646955 1.333516 2.093183 0.000000 15 H 2.459486 2.118140 3.076376 1.088507 0.000000 16 H 3.731098 2.118958 2.436631 1.086846 1.849593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881128 0.445619 -0.148916 2 1 0 1.896504 1.536871 -0.115699 3 6 0 2.998072 -0.225257 0.135032 4 1 0 3.923404 0.283523 0.392206 5 1 0 3.031256 -1.313105 0.116808 6 6 0 0.559398 -0.178244 -0.504470 7 1 0 0.668190 -1.269202 -0.563680 8 1 0 0.243606 0.161687 -1.501520 9 6 0 -0.559398 0.178244 0.504470 10 1 0 -0.243606 -0.161687 1.501520 11 1 0 -0.668190 1.269202 0.563680 12 6 0 -1.881128 -0.445619 0.148916 13 1 0 -1.896504 -1.536871 0.115699 14 6 0 -2.998072 0.225257 -0.135032 15 1 0 -3.031256 1.313105 -0.116808 16 1 0 -3.923404 -0.283523 -0.392206 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705822 1.3349191 1.3145437 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885459901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. SCF Done: E(RB3LYP) = -234.611702734 A.U. after 7 cycles Convg = 0.7808D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018656 -0.000006629 0.000027083 2 1 -0.000007901 0.000002356 -0.000016128 3 6 -0.000013829 0.000014247 0.000006031 4 1 0.000009160 -0.000006562 -0.000009581 5 1 0.000002728 -0.000005158 -0.000005325 6 6 -0.000012821 -0.000015050 -0.000036161 7 1 0.000001159 0.000003923 0.000008704 8 1 -0.000008722 -0.000003646 0.000002368 9 6 0.000012821 0.000015050 0.000036161 10 1 0.000008722 0.000003646 -0.000002368 11 1 -0.000001159 -0.000003923 -0.000008704 12 6 -0.000018656 0.000006629 -0.000027083 13 1 0.000007901 -0.000002356 0.000016128 14 6 0.000013829 -0.000014247 -0.000006031 15 1 -0.000002728 0.000005158 0.000005325 16 1 -0.000009160 0.000006562 0.000009581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036161 RMS 0.000012992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015504 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=-8.47110563D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90026 0.20411 -0.13762 0.02918 0.00407 Iteration 1 RMS(Cart)= 0.00007855 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R2 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R3 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R4 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R5 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R9 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A2 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A3 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A4 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A5 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A6 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A7 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 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 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A11 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A12 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A13 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A14 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A17 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A18 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A19 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A20 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A21 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A23 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 D1 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D2 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D3 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D4 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250 D5 3.08738 0.00000 -0.00020 0.00004 -0.00016 3.08722 D6 1.04671 -0.00001 -0.00031 0.00002 -0.00029 1.04642 D7 -1.05900 0.00000 -0.00026 0.00000 -0.00027 -1.05926 D8 -0.06812 0.00001 -0.00004 0.00009 0.00005 -0.06807 D9 -2.10878 0.00000 -0.00016 0.00007 -0.00009 -2.10887 D10 2.06870 0.00000 -0.00010 0.00004 -0.00006 2.06864 D11 -1.02005 0.00000 -0.00005 0.00008 0.00003 -1.02001 D12 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D19 1.02005 0.00000 0.00005 -0.00008 -0.00003 1.02001 D20 1.05900 0.00000 0.00026 0.00000 0.00027 1.05926 D21 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864 D22 -1.04671 0.00001 0.00031 -0.00002 0.00029 -1.04642 D23 2.10878 0.00000 0.00016 -0.00007 0.00009 2.10887 D24 -3.08738 0.00000 0.00020 -0.00004 0.00016 -3.08722 D25 0.06812 -0.00001 0.00004 -0.00009 -0.00005 0.06807 D26 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 D27 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D28 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D29 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 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=-1.572591D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9818 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7269 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2867 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8702 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.6516 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.4776 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.7419 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7812 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.6721 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6059 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.19 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.19 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6059 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6721 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7812 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7419 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7269 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2867 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9818 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8702 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4776 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.3842 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.8937 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.564 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.7139 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 176.8937 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 59.9723 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -60.676 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -3.9027 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -120.8241 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 118.5276 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.4443 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 57.4933 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.0624 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4933 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -64.0624 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4443 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.676 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5276 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -59.9723 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.8241 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.8937 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.9027 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7139 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.564 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8937 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881128 0.445619 -0.148916 2 1 0 1.896504 1.536871 -0.115699 3 6 0 2.998072 -0.225257 0.135032 4 1 0 3.923404 0.283523 0.392206 5 1 0 3.031256 -1.313105 0.116808 6 6 0 0.559398 -0.178244 -0.504470 7 1 0 0.668190 -1.269202 -0.563680 8 1 0 0.243606 0.161687 -1.501520 9 6 0 -0.559398 0.178244 0.504470 10 1 0 -0.243606 -0.161687 1.501520 11 1 0 -0.668190 1.269202 0.563680 12 6 0 -1.881128 -0.445619 0.148916 13 1 0 -1.896504 -1.536871 0.115699 14 6 0 -2.998072 0.225257 -0.135032 15 1 0 -3.031256 1.313105 -0.116808 16 1 0 -3.923404 -0.283523 -0.392206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091866 0.000000 3 C 1.333516 2.093183 0.000000 4 H 2.118958 2.436631 1.086846 0.000000 5 H 2.118140 3.076376 1.088507 1.849593 0.000000 6 C 1.504192 2.209212 2.521568 3.511950 2.789978 7 H 2.140994 3.095721 2.646955 3.731098 2.459486 8 H 2.142809 2.558066 3.227245 4.140285 3.544713 9 C 2.540584 2.874358 3.599290 4.485443 3.907326 10 H 2.758125 3.174991 3.518495 4.335062 3.737367 11 H 2.772202 2.666620 3.982289 4.699330 4.533641 12 C 3.877831 4.274434 4.884193 5.855205 4.988494 13 H 4.274434 4.887571 5.067305 6.104230 4.932838 14 C 4.884193 5.067305 6.019107 6.941773 6.227582 15 H 4.988494 4.932838 6.227582 7.048860 6.611021 16 H 5.855205 6.104230 6.941773 7.906278 7.048860 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762742 0.000000 9 C 1.548143 2.177847 2.160807 0.000000 10 H 2.160807 2.514560 3.059444 1.099721 0.000000 11 H 2.177847 3.082263 2.514560 1.097967 1.762742 12 C 2.540584 2.772202 2.758125 1.504192 2.142809 13 H 2.874358 2.666620 3.174991 2.209212 2.558066 14 C 3.599290 3.982289 3.518495 2.521568 3.227245 15 H 3.907326 4.533641 3.737367 2.789978 3.544713 16 H 4.485443 4.699330 4.335062 3.511950 4.140285 11 12 13 14 15 11 H 0.000000 12 C 2.140994 0.000000 13 H 3.095721 1.091866 0.000000 14 C 2.646955 1.333516 2.093183 0.000000 15 H 2.459486 2.118140 3.076376 1.088507 0.000000 16 H 3.731098 2.118958 2.436631 1.086846 1.849593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881128 0.445619 -0.148916 2 1 0 1.896504 1.536871 -0.115699 3 6 0 2.998072 -0.225257 0.135032 4 1 0 3.923404 0.283523 0.392206 5 1 0 3.031256 -1.313105 0.116808 6 6 0 0.559398 -0.178244 -0.504470 7 1 0 0.668190 -1.269202 -0.563680 8 1 0 0.243606 0.161687 -1.501520 9 6 0 -0.559398 0.178244 0.504470 10 1 0 -0.243606 -0.161687 1.501520 11 1 0 -0.668190 1.269202 0.563680 12 6 0 -1.881128 -0.445619 0.148916 13 1 0 -1.896504 -1.536871 0.115699 14 6 0 -2.998072 0.225257 -0.135032 15 1 0 -3.031256 1.313105 -0.116808 16 1 0 -3.923404 -0.283523 -0.392206 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705822 1.3349191 1.3145437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770364 0.367102 0.684998 -0.024702 -0.035273 0.388354 2 H 0.367102 0.610139 -0.047489 -0.008201 0.006120 -0.056889 3 C 0.684998 -0.047489 5.007037 0.365378 0.368722 -0.032351 4 H -0.024702 -0.008201 0.365378 0.568443 -0.043775 0.004904 5 H -0.035273 0.006120 0.368722 -0.043775 0.574895 -0.012410 6 C 0.388354 -0.056889 -0.032351 0.004904 -0.012410 5.054573 7 H -0.037936 0.005400 -0.006777 0.000054 0.007090 0.367797 8 H -0.032383 -0.001959 0.000825 -0.000207 0.000154 0.363102 9 C -0.041045 -0.002103 -0.001603 -0.000103 0.000191 0.351923 10 H 0.000499 -0.000168 0.001655 -0.000051 0.000066 -0.043998 11 H -0.002063 0.004040 0.000082 0.000005 0.000020 -0.038447 12 C 0.003961 0.000030 -0.000045 0.000002 -0.000008 -0.041045 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 -0.002103 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 -0.001603 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.037936 -0.032383 -0.041045 0.000499 -0.002063 0.003961 2 H 0.005400 -0.001959 -0.002103 -0.000168 0.004040 0.000030 3 C -0.006777 0.000825 -0.001603 0.001655 0.000082 -0.000045 4 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 5 H 0.007090 0.000154 0.000191 0.000066 0.000020 -0.000008 6 C 0.367797 0.363102 0.351923 -0.043998 -0.038447 -0.041045 7 H 0.597700 -0.035492 -0.038447 -0.004591 0.005352 -0.002063 8 H -0.035492 0.596267 -0.043998 0.006300 -0.004591 0.000499 9 C -0.038447 -0.043998 5.054573 0.363102 0.367797 0.388354 10 H -0.004591 0.006300 0.363102 0.596267 -0.035492 -0.032383 11 H 0.005352 -0.004591 0.367797 -0.035492 0.597700 -0.037936 12 C -0.002063 0.000499 0.388354 -0.032383 -0.037936 4.770364 13 H 0.004040 -0.000168 -0.056889 -0.001959 0.005400 0.367102 14 C 0.000082 0.001655 -0.032351 0.000825 -0.006777 0.684998 15 H 0.000020 0.000066 -0.012410 0.000154 0.007090 -0.035273 16 H 0.000005 -0.000051 0.004904 -0.000207 0.000054 -0.024702 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000103 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001655 0.000066 -0.000051 9 C -0.056889 -0.032351 -0.012410 0.004904 10 H -0.001959 0.000825 0.000154 -0.000207 11 H 0.005400 -0.006777 0.007090 0.000054 12 C 0.367102 0.684998 -0.035273 -0.024702 13 H 0.610139 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007037 0.368722 0.365378 15 H 0.006120 0.368722 0.574895 -0.043775 16 H -0.008201 0.365378 -0.043775 0.568443 Mulliken atomic charges: 1 1 C -0.041853 2 H 0.123974 3 C -0.340432 4 H 0.138252 5 H 0.134207 6 C -0.301896 7 H 0.137767 8 H 0.149982 9 C -0.301896 10 H 0.149982 11 H 0.137767 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.134207 16 H 0.138252 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082121 3 C -0.067973 6 C -0.014148 9 C -0.014148 12 C 0.082121 14 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7635 ZZ= -40.5730 XY= 0.0851 XZ= 1.1519 YZ= -0.1010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= 0.0851 XZ= 1.1519 YZ= -0.1010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2671 YYYY= -100.1704 ZZZZ= -84.2191 XXXY= 8.1721 XXXZ= 27.9318 YYYX= 0.5174 YYYZ= -0.9527 ZZZX= -0.2332 ZZZY= -2.0507 XXYY= -187.2644 XXZZ= -215.7640 YYZZ= -33.3399 XXYZ= 1.7506 YYXZ= 0.3394 ZZXY= 0.8867 N-N= 2.114885459901D+02 E-N=-9.649437534575D+02 KE= 2.322230917376D+02 Symmetry AG KE= 1.176805830868D+02 Symmetry AU KE= 1.145425086509D+02 1|1|UNPC-CHWS-LAP44|FOpt|RB3LYP|6-31G(d)|C6H10|WSC108|09-Feb-2011|0||# opt b3lyp/6-31g(d) geom=connectivity||1,5-hexadiene React_Anti_2_DFT| |0,1|C,1.8811275391,0.4456189178,-0.148916376|H,1.8965041417,1.5368712 941,-0.1156992082|C,2.9980722427,-0.2252567097,0.1350315271|H,3.923403 8166,0.2835231468,0.3922063422|H,3.031255723,-1.3131053102,0.116807881 1|C,0.5593979177,-0.1782440231,-0.5044699744|H,0.6681901315,-1.2692019 774,-0.5636799395|H,0.2436058704,0.1616869698,-1.5015200398|C,-0.55939 79194,0.1782440258,0.5044699739|H,-0.2436058722,-0.1616869672,1.501520 0394|H,-0.6681901332,1.2692019801,0.5636799391|C,-1.8811275409,-0.4456 189152,0.1489163756|H,-1.8965041434,-1.5368712915,0.1156992078|C,-2.99 80722444,0.2252567123,-0.1350315275|H,-3.0312557247,1.3131053128,-0.11 68078816|H,-3.9234038183,-0.2835231442,-0.3922063427||Version=IA32W-G0 9RevB.01|State=1-AG|HF=-234.6117027|RMSD=7.808e-009|RMSF=1.299e-005|Di pole=0.,0.,0.|Quadrupole=-0.1058669,1.840795,-1.7349282,0.0632413,0.85 63824,-0.0750888|PG=CI [X(C6H10)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 16:27:54 2011.