Entering Link 1 = C:\G09W\l1.exe PID= 1800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\ANTICOPEBETTEROPTIMISATION.chk %mem=250MB -------------------------------------- # 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; ----------------------------------- Anti Cope Better Optimisaiton Level ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95619 0.219 -0.14651 C -1.87019 -0.45422 0.16903 C -0.54384 0.16958 0.52748 C 0.54384 -0.16958 -0.52748 C 1.87019 0.45422 -0.16903 C 2.95619 -0.219 0.14651 H -3.87292 -0.27441 -0.40784 H -2.97479 1.29346 -0.15359 H -1.89028 -1.53095 0.1651 H -0.20997 -0.19809 1.49277 H -0.64948 1.24655 0.60301 H 0.20997 0.19809 -1.49277 H 0.64948 -1.24655 -0.60301 H 1.89028 1.53095 -0.1651 H 3.87292 0.27441 0.40784 H 2.97479 -1.29346 0.15359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,8) 1.0746 estimate D2E/DX2 ! ! R4 R(2,3) 1.5089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.5528 estimate D2E/DX2 ! ! R7 R(3,10) 1.0856 estimate D2E/DX2 ! ! R8 R(3,11) 1.0848 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,12) 1.0856 estimate D2E/DX2 ! ! R11 R(4,13) 1.0848 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8677 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8229 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3091 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8061 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.68 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5058 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3483 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.9725 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.9611 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.3443 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4127 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.7154 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3483 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.3443 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4127 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9725 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9611 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.7154 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8061 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5058 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.68 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8677 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8229 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3091 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.1078 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.1906 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -1.094 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.9888 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.6582 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 125.2369 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 6.783 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 64.2994 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -55.8054 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -174.2593 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 58.938 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -58.2398 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -58.938 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 62.8222 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 58.2398 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -62.8222 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.6582 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -64.2994 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -125.2369 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 55.8054 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -6.783 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 174.2593 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.1078 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.094 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.1906 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956190 0.219001 -0.146507 2 6 0 -1.870186 -0.454222 0.169028 3 6 0 -0.543843 0.169578 0.527482 4 6 0 0.543843 -0.169578 -0.527482 5 6 0 1.870186 0.454222 -0.169028 6 6 0 2.956190 -0.219001 0.146507 7 1 0 -3.872920 -0.274414 -0.407840 8 1 0 -2.974794 1.293462 -0.153591 9 1 0 -1.890278 -1.530951 0.165101 10 1 0 -0.209971 -0.198088 1.492774 11 1 0 -0.649476 1.246546 0.603011 12 1 0 0.209971 0.198087 -1.492774 13 1 0 0.649476 -1.246546 -0.603011 14 1 0 1.890278 1.530951 -0.165101 15 1 0 3.872920 0.274414 0.407840 16 1 0 2.974794 -1.293462 0.153591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316129 0.000000 3 C 2.505219 1.508907 0.000000 4 C 3.542085 2.528574 1.552751 0.000000 5 C 4.832157 3.863927 2.528574 1.508907 0.000000 6 C 5.935818 4.832157 3.542085 2.505219 1.316129 7 H 1.073381 2.091901 3.486361 4.419627 5.794067 8 H 1.074645 2.092520 2.763422 3.828980 4.917153 9 H 2.072583 1.076924 2.199092 2.873665 4.265401 10 H 3.225356 2.138743 1.085559 2.156498 2.741195 11 H 2.634114 2.138010 1.084769 2.169662 2.751821 12 H 3.440559 2.741194 2.156498 1.085558 2.138743 13 H 3.918807 2.751821 2.169662 1.084769 2.138010 14 H 5.020937 4.265401 2.873665 2.199092 1.076924 15 H 6.851796 5.794067 4.419627 3.486361 2.091901 16 H 6.128146 4.917153 3.828980 2.763422 2.092520 6 7 8 9 10 6 C 0.000000 7 H 6.851796 0.000000 8 H 6.128146 1.824694 0.000000 9 H 5.020937 2.416199 3.042211 0.000000 10 H 3.440559 4.127391 3.546757 2.522434 0.000000 11 H 3.918807 3.704825 2.445762 3.073409 1.752658 12 H 3.225356 4.250922 3.624360 3.185776 3.040856 13 H 2.634114 4.629816 4.448477 2.668564 2.496042 14 H 2.072583 6.044230 4.870879 4.876154 3.185776 15 H 1.073381 7.807982 6.945851 6.044230 4.250922 16 H 1.074645 6.945851 6.494931 4.870879 3.624360 11 12 13 14 15 11 H 0.000000 12 H 2.496043 0.000000 13 H 3.058966 1.752657 0.000000 14 H 2.668564 2.522434 3.073409 0.000000 15 H 4.629816 4.127391 3.704825 2.416199 0.000000 16 H 4.448477 3.546757 2.445762 3.042211 1.824694 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956190 0.219001 -0.146507 2 6 0 -1.870186 -0.454222 0.169028 3 6 0 -0.543843 0.169578 0.527482 4 6 0 0.543843 -0.169578 -0.527482 5 6 0 1.870186 0.454222 -0.169028 6 6 0 2.956190 -0.219001 0.146507 7 1 0 -3.872920 -0.274414 -0.407840 8 1 0 -2.974794 1.293462 -0.153591 9 1 0 -1.890278 -1.530951 0.165101 10 1 0 -0.209971 -0.198088 1.492774 11 1 0 -0.649476 1.246546 0.603011 12 1 0 0.209971 0.198088 -1.492774 13 1 0 0.649476 -1.246546 -0.603011 14 1 0 1.890278 1.530951 -0.165101 15 1 0 3.872920 0.274414 0.407840 16 1 0 2.974794 -1.293462 0.153591 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9042949 1.3639508 1.3467245 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 213.0985549699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) (AU) (AG) (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) (AU) (AG) (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) (AU) (AG) (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) = -234.609546446 A.U. after 13 cycles Convg = 0.2495D-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 -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50987 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54913 0.58120 0.60414 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76899 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31242 1.32494 1.34806 Alpha virt. eigenvalues -- 1.37441 1.47137 1.49152 1.60032 1.61917 Alpha virt. eigenvalues -- 1.68261 1.71870 1.75977 1.84560 1.91066 Alpha virt. eigenvalues -- 1.92668 1.95285 2.00605 2.00716 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37024 2.38052 2.43405 2.47896 2.51594 Alpha virt. eigenvalues -- 2.61166 2.64072 2.79176 2.80636 2.87307 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33369 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993748 0.696109 -0.032576 -0.002433 -0.000024 -0.000002 2 C 0.696109 4.758327 0.389217 -0.043182 0.004245 -0.000024 3 C -0.032576 0.389217 5.051629 0.355128 -0.043182 -0.002433 4 C -0.002433 -0.043182 0.355128 5.051629 0.389217 -0.032576 5 C -0.000024 0.004245 -0.043182 0.389217 4.758327 0.696109 6 C -0.000002 -0.000024 -0.002433 -0.032576 0.696109 4.993748 7 H 0.366701 -0.024942 0.005339 -0.000113 0.000002 0.000000 8 H 0.370518 -0.035491 -0.013614 0.000234 -0.000013 0.000000 9 H -0.049094 0.368939 -0.057386 -0.001888 0.000007 0.000001 10 H 0.001489 -0.031322 0.364679 -0.043136 0.000363 0.002030 11 H -0.007222 -0.037343 0.369321 -0.038299 -0.002162 0.000078 12 H 0.002030 0.000363 -0.043136 0.364679 -0.031322 0.001489 13 H 0.000078 -0.002162 -0.038299 0.369321 -0.037343 -0.007222 14 H 0.000001 0.000007 -0.001888 -0.057386 0.368939 -0.049094 15 H 0.000000 0.000002 -0.000113 0.005339 -0.024942 0.366701 16 H 0.000000 -0.000013 0.000234 -0.013614 -0.035491 0.370518 7 8 9 10 11 12 1 C 0.366701 0.370518 -0.049094 0.001489 -0.007222 0.002030 2 C -0.024942 -0.035491 0.368939 -0.031322 -0.037343 0.000363 3 C 0.005339 -0.013614 -0.057386 0.364679 0.369321 -0.043136 4 C -0.000113 0.000234 -0.001888 -0.043136 -0.038299 0.364679 5 C 0.000002 -0.000013 0.000007 0.000363 -0.002162 -0.031322 6 C 0.000000 0.000000 0.000001 0.002030 0.000078 0.001489 7 H 0.570552 -0.045749 -0.008986 -0.000224 0.000047 -0.000066 8 H -0.045749 0.575952 0.006652 0.000174 0.007242 0.000101 9 H -0.008986 0.006652 0.610586 -0.002380 0.005550 -0.000183 10 H -0.000224 0.000174 -0.002380 0.592130 -0.035778 0.006385 11 H 0.000047 0.007242 0.005550 -0.035778 0.594866 -0.004714 12 H -0.000066 0.000101 -0.000183 0.006385 -0.004714 0.592130 13 H 0.000005 0.000025 0.003952 -0.004714 0.005537 -0.035778 14 H 0.000000 0.000000 0.000006 -0.000183 0.003952 -0.002380 15 H 0.000000 0.000000 0.000000 -0.000066 0.000005 -0.000224 16 H 0.000000 0.000000 0.000000 0.000101 0.000025 0.000174 13 14 15 16 1 C 0.000078 0.000001 0.000000 0.000000 2 C -0.002162 0.000007 0.000002 -0.000013 3 C -0.038299 -0.001888 -0.000113 0.000234 4 C 0.369321 -0.057386 0.005339 -0.013614 5 C -0.037343 0.368939 -0.024942 -0.035491 6 C -0.007222 -0.049094 0.366701 0.370518 7 H 0.000005 0.000000 0.000000 0.000000 8 H 0.000025 0.000000 0.000000 0.000000 9 H 0.003952 0.000006 0.000000 0.000000 10 H -0.004714 -0.000183 -0.000066 0.000101 11 H 0.005537 0.003952 0.000005 0.000025 12 H -0.035778 -0.002380 -0.000224 0.000174 13 H 0.594866 0.005550 0.000047 0.007242 14 H 0.005550 0.610586 -0.008986 0.006652 15 H 0.000047 -0.008986 0.570552 -0.045749 16 H 0.007242 0.006652 -0.045749 0.575952 Mulliken atomic charges: 1 1 C -0.339322 2 C -0.042730 3 C -0.302921 4 C -0.302921 5 C -0.042730 6 C -0.339322 7 H 0.137432 8 H 0.133968 9 H 0.124223 10 H 0.150454 11 H 0.138894 12 H 0.150454 13 H 0.138894 14 H 0.124223 15 H 0.137432 16 H 0.133968 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067921 2 C 0.081493 3 C -0.013573 4 C -0.013573 5 C 0.081493 6 C -0.067921 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1418 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= -38.4335 YY= -35.6267 ZZ= -40.3331 XY= 0.1189 XZ= 1.2061 YZ= -0.2602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5044 ZZ= -2.2020 XY= 0.1189 XZ= 1.2061 YZ= -0.2602 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= -1014.8747 YYYY= -98.7780 ZZZZ= -86.3397 XXXY= 6.2900 XXXZ= 27.8076 YYYX= -0.9405 YYYZ= -0.2278 ZZZX= -0.1010 ZZZY= -1.1445 XXYY= -182.6268 XXZZ= -209.6501 YYZZ= -33.1646 XXYZ= 1.1705 YYXZ= 0.2576 ZZXY= 0.1614 N-N= 2.130985549699D+02 E-N=-9.683978150609D+02 KE= 2.325014606165D+02 Symmetry AG KE= 1.178149206661D+02 Symmetry AU KE= 1.146865399505D+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 -0.010380797 0.004744185 -0.002936143 2 6 0.019035233 0.001569168 0.007180891 3 6 -0.003642750 -0.008502973 -0.012491358 4 6 0.003642750 0.008502973 0.012491358 5 6 -0.019035233 -0.001569168 -0.007180891 6 6 0.010380797 -0.004744185 0.002936143 7 1 -0.008662856 -0.004419790 -0.002543074 8 1 -0.000127239 0.010018068 0.000023444 9 1 -0.000421186 -0.010248451 -0.000317198 10 1 0.002844075 -0.002114992 0.007754667 11 1 -0.000974405 0.008108627 0.001378327 12 1 -0.002844075 0.002114992 -0.007754667 13 1 0.000974405 -0.008108627 -0.001378327 14 1 0.000421186 0.010248451 0.000317198 15 1 0.008662856 0.004419790 0.002543074 16 1 0.000127239 -0.010018068 -0.000023444 ------------------------------------------------------------------- Cartesian Forces: Max 0.019035233 RMS 0.007202115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022418665 RMS 0.005336599 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. Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31461 0.31461 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62906 0.629061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.27093684D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02359374 RMS(Int)= 0.00008685 Iteration 2 RMS(Cart)= 0.00008940 RMS(Int)= 0.00001697 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001697 ClnCor: largest displacement from symmetrization is 5.51D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48712 0.02242 0.00000 0.03540 0.03540 2.52252 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R3 2.03079 0.01002 0.00000 0.02702 0.02702 2.05781 R4 2.85142 -0.00053 0.00000 -0.00165 -0.00165 2.84977 R5 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R6 2.93427 0.00011 0.00000 0.00039 0.00039 2.93467 R7 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R8 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R9 2.85142 -0.00053 0.00000 -0.00165 -0.00165 2.84977 R10 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R11 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R12 2.48712 0.02242 0.00000 0.03540 0.03540 2.52252 R13 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05781 A1 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A2 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A3 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A4 2.17828 0.00158 0.00000 0.00702 0.00702 2.18530 A5 2.08881 -0.00109 0.00000 -0.00537 -0.00537 2.08344 A6 2.01596 -0.00049 0.00000 -0.00170 -0.00170 2.01426 A7 1.94339 0.00305 0.00000 0.01634 0.01630 1.95970 A8 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91880 A9 1.91918 -0.00119 0.00000 -0.00420 -0.00427 1.91491 A10 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A11 1.90961 -0.00026 0.00000 0.00218 0.00216 1.91177 A12 1.87999 -0.00007 0.00000 -0.00962 -0.00963 1.87036 A13 1.94339 0.00305 0.00000 0.01634 0.01630 1.95970 A14 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A15 1.90961 -0.00026 0.00000 0.00218 0.00216 1.91177 A16 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91880 A17 1.91918 -0.00119 0.00000 -0.00420 -0.00427 1.91491 A18 1.87999 -0.00007 0.00000 -0.00962 -0.00963 1.87036 A19 2.17828 0.00158 0.00000 0.00702 0.00702 2.18530 A20 2.01596 -0.00049 0.00000 -0.00170 -0.00170 2.01426 A21 2.08881 -0.00109 0.00000 -0.00537 -0.00537 2.08344 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 3.12602 -0.00010 0.00000 -0.00337 -0.00337 3.12266 D2 0.00333 -0.00003 0.00000 -0.00022 -0.00022 0.00310 D3 -0.01909 -0.00009 0.00000 -0.00327 -0.00327 -0.02236 D4 3.14140 -0.00003 0.00000 -0.00013 -0.00013 3.14127 D5 -2.00116 -0.00029 0.00000 -0.01144 -0.01143 -2.01259 D6 2.18580 -0.00055 0.00000 -0.01540 -0.01540 2.17040 D7 0.11839 0.00060 0.00000 -0.00069 -0.00070 0.11769 D8 1.12224 -0.00036 0.00000 -0.01451 -0.01450 1.10774 D9 -0.97399 -0.00062 0.00000 -0.01847 -0.01847 -0.99246 D10 -3.04140 0.00053 0.00000 -0.00376 -0.00377 -3.04517 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02866 -0.00050 0.00000 -0.00619 -0.00617 1.02249 D13 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D14 -1.02866 0.00050 0.00000 0.00619 0.00617 -1.02249 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.09645 0.00083 0.00000 0.01311 0.01312 1.10957 D17 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D18 -1.09645 -0.00083 0.00000 -0.01311 -0.01312 -1.10957 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00116 0.00029 0.00000 0.01144 0.01143 2.01259 D21 -1.12224 0.00036 0.00000 0.01451 0.01450 -1.10774 D22 -2.18580 0.00055 0.00000 0.01540 0.01540 -2.17040 D23 0.97399 0.00062 0.00000 0.01847 0.01847 0.99246 D24 -0.11839 -0.00060 0.00000 0.00069 0.00070 -0.11769 D25 3.04140 -0.00053 0.00000 0.00376 0.00377 3.04517 D26 -3.12602 0.00010 0.00000 0.00337 0.00337 -3.12266 D27 0.01909 0.00009 0.00000 0.00327 0.00327 0.02236 D28 -0.00333 0.00003 0.00000 0.00022 0.00022 -0.00310 D29 -3.14140 0.00003 0.00000 0.00013 0.00013 -3.14127 Item Value Threshold Converged? Maximum Force 0.022419 0.000450 NO RMS Force 0.005337 0.000300 NO Maximum Displacement 0.078291 0.001800 NO RMS Displacement 0.023559 0.001200 NO Predicted change in Energy=-2.162466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986649 0.224070 -0.145418 2 6 0 -1.879402 -0.452495 0.167824 3 6 0 -0.551243 0.168813 0.520148 4 6 0 0.551243 -0.168813 -0.520148 5 6 0 1.879402 0.452494 -0.167824 6 6 0 2.986649 -0.224070 0.145418 7 1 0 -3.914350 -0.279100 -0.408490 8 1 0 -3.011151 1.312733 -0.148424 9 1 0 -1.898252 -1.543968 0.158779 10 1 0 -0.216421 -0.194188 1.500956 11 1 0 -0.660999 1.257452 0.598104 12 1 0 0.216421 0.194188 -1.500956 13 1 0 0.660999 -1.257452 -0.598104 14 1 0 1.898252 1.543968 -0.158779 15 1 0 3.914350 0.279100 0.408490 16 1 0 3.011151 -1.312733 0.148424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334861 0.000000 3 C 2.525318 1.508032 0.000000 4 C 3.579309 2.542010 1.552959 0.000000 5 C 4.871461 3.880757 2.542010 1.508032 0.000000 6 C 5.997141 4.871461 3.579309 2.525318 1.334861 7 H 1.087665 2.122078 3.517596 4.468350 5.844717 8 H 1.088944 2.120589 2.794046 3.876056 4.965672 9 H 2.098357 1.091674 2.208765 2.889986 4.285231 10 H 3.249562 2.146968 1.098117 2.162132 2.755993 11 H 2.651292 2.143260 1.096931 2.180424 2.772767 12 H 3.478222 2.755993 2.162132 1.098117 2.146968 13 H 3.962974 2.772767 2.180424 1.096931 2.143260 14 H 5.060096 4.285231 2.889986 2.208765 1.091674 15 H 6.923411 5.844717 4.468350 3.517596 2.122078 16 H 6.198525 4.965672 3.876056 2.794046 2.120589 6 7 8 9 10 6 C 0.000000 7 H 6.923411 0.000000 8 H 6.198525 1.848603 0.000000 9 H 5.060096 2.446699 3.081179 0.000000 10 H 3.478222 4.162677 3.577959 2.540060 0.000000 11 H 3.962974 3.736110 2.466491 3.093826 1.766367 12 H 3.249562 4.298924 3.673923 3.201211 3.057723 13 H 2.651292 4.682621 4.504748 2.684163 2.511265 14 H 2.098357 6.096907 4.914857 4.904044 3.201211 15 H 1.087665 7.890981 7.024323 6.096907 4.298924 16 H 1.088944 7.024323 6.576422 4.914857 3.673923 11 12 13 14 15 11 H 0.000000 12 H 2.511265 0.000000 13 H 3.082748 1.766367 0.000000 14 H 2.684163 2.540060 3.093826 0.000000 15 H 4.682621 4.162677 3.736110 2.446699 0.000000 16 H 4.504748 3.577959 2.466491 3.081179 1.848603 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986649 0.224070 -0.145418 2 6 0 -1.879402 -0.452495 0.167824 3 6 0 -0.551243 0.168813 0.520148 4 6 0 0.551243 -0.168813 -0.520148 5 6 0 1.879402 0.452495 -0.167824 6 6 0 2.986649 -0.224070 0.145418 7 1 0 -3.914350 -0.279100 -0.408490 8 1 0 -3.011151 1.312733 -0.148424 9 1 0 -1.898252 -1.543968 0.158779 10 1 0 -0.216421 -0.194188 1.500956 11 1 0 -0.660999 1.257452 0.598104 12 1 0 0.216421 0.194188 -1.500956 13 1 0 0.660999 -1.257452 -0.598104 14 1 0 1.898252 1.543968 -0.158779 15 1 0 3.914350 0.279100 0.408490 16 1 0 3.011151 -1.312733 0.148424 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8626660 1.3408604 1.3227512 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 211.4192349374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611612240 A.U. after 11 cycles Convg = 0.1952D-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 0.000548412 -0.000959461 0.000245317 2 6 0.000957150 0.001786988 0.000346803 3 6 -0.001053916 -0.001716937 -0.002956805 4 6 0.001053916 0.001716937 0.002956805 5 6 -0.000957150 -0.001786988 -0.000346803 6 6 -0.000548412 0.000959461 -0.000245317 7 1 0.000530995 -0.000032718 0.000320454 8 1 0.000348379 -0.000287520 0.000044715 9 1 -0.000668406 0.000003827 -0.000372141 10 1 -0.000041523 0.000276963 0.000765166 11 1 0.000188250 0.000442984 0.000374403 12 1 0.000041523 -0.000276963 -0.000765166 13 1 -0.000188250 -0.000442984 -0.000374403 14 1 0.000668406 -0.000003827 0.000372141 15 1 -0.000530995 0.000032718 -0.000320454 16 1 -0.000348379 0.000287520 -0.000044715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956805 RMS 0.000924782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001974728 RMS 0.000581671 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= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3654D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30855 0.31461 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37729 Eigenvalues --- 0.62906 0.671061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.81292795D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01841. Iteration 1 RMS(Cart)= 0.00876703 RMS(Int)= 0.00003348 Iteration 2 RMS(Cart)= 0.00004580 RMS(Int)= 0.00000280 New curvilinear step failed, DQL= 1.56D-08 SP=-4.27D-02. Iteration 1 RMS(Cart)= 0.00787857 RMS(Int)= 0.00002701 Iteration 2 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 ClnCor: largest displacement from symmetrization is 7.09D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00197 -0.00065 -0.00171 -0.00219 2.52033 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00080 2.05459 R3 2.05781 -0.00030 -0.00050 0.00025 -0.00027 2.05753 R4 2.84977 -0.00185 0.00003 -0.00585 -0.00523 2.84454 R5 2.06296 0.00001 -0.00051 0.00110 0.00048 2.06345 R6 2.93467 -0.00152 -0.00001 -0.00542 -0.00488 2.92978 R7 2.07514 0.00058 -0.00044 0.00252 0.00183 2.07697 R8 2.07290 0.00045 -0.00042 0.00212 0.00149 2.07438 R9 2.84977 -0.00185 0.00003 -0.00585 -0.00523 2.84454 R10 2.07514 0.00058 -0.00044 0.00252 0.00183 2.07697 R11 2.07290 0.00045 -0.00042 0.00212 0.00149 2.07438 R12 2.52252 -0.00197 -0.00065 -0.00171 -0.00219 2.52033 R13 2.06296 0.00001 -0.00051 0.00110 0.00048 2.06345 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00080 2.05459 R15 2.05781 -0.00030 -0.00050 0.00025 -0.00027 2.05753 A1 2.12913 -0.00019 -0.00004 -0.00106 -0.00099 2.12814 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00145 2.12327 A3 2.02933 0.00044 0.00001 0.00269 0.00243 2.03176 A4 2.18530 -0.00001 -0.00013 0.00026 0.00010 2.18540 A5 2.08344 -0.00076 0.00010 -0.00487 -0.00428 2.07916 A6 2.01426 0.00077 0.00003 0.00467 0.00423 2.01849 A7 1.95970 0.00036 -0.00030 0.00336 0.00272 1.96242 A8 1.91880 -0.00021 0.00001 -0.00110 -0.00098 1.91782 A9 1.91491 0.00003 0.00008 0.00121 0.00117 1.91608 A10 1.88598 0.00012 0.00009 0.00116 0.00114 1.88711 A11 1.91177 -0.00009 -0.00004 0.00034 0.00026 1.91203 A12 1.87036 -0.00024 0.00018 -0.00540 -0.00468 1.86567 A13 1.95970 0.00036 -0.00030 0.00336 0.00272 1.96242 A14 1.88598 0.00012 0.00009 0.00116 0.00114 1.88711 A15 1.91177 -0.00009 -0.00004 0.00034 0.00026 1.91203 A16 1.91880 -0.00021 0.00001 -0.00110 -0.00098 1.91782 A17 1.91491 0.00003 0.00008 0.00121 0.00117 1.91608 A18 1.87036 -0.00024 0.00018 -0.00540 -0.00468 1.86567 A19 2.18530 -0.00001 -0.00013 0.00026 0.00010 2.18540 A20 2.01426 0.00077 0.00003 0.00467 0.00423 2.01849 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00428 2.07916 A22 2.12913 -0.00019 -0.00004 -0.00106 -0.00099 2.12814 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00145 2.12327 A24 2.02933 0.00044 0.00001 0.00269 0.00243 2.03176 D1 3.12266 0.00017 0.00006 0.00589 0.00536 3.12801 D2 0.00310 0.00010 0.00000 0.00245 0.00221 0.00532 D3 -0.02236 0.00008 0.00006 0.00305 0.00281 -0.01956 D4 3.14127 0.00001 0.00000 -0.00038 -0.00034 3.14093 D5 -2.01259 -0.00010 0.00021 -0.01746 -0.01551 -2.02810 D6 2.17040 -0.00035 0.00028 -0.02039 -0.01807 2.15232 D7 0.11769 0.00005 0.00001 -0.01389 -0.01249 0.10521 D8 1.10774 -0.00005 0.00027 -0.01425 -0.01256 1.09518 D9 -0.99246 -0.00029 0.00034 -0.01718 -0.01512 -1.00758 D10 -3.04517 0.00011 0.00007 -0.01067 -0.00953 -3.05470 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02249 -0.00005 0.00011 -0.00154 -0.00127 1.02122 D13 -1.00953 0.00022 -0.00013 0.00406 0.00353 -1.00600 D14 -1.02249 0.00005 -0.00011 0.00154 0.00127 -1.02122 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.10957 0.00027 -0.00024 0.00560 0.00480 1.11437 D17 1.00953 -0.00022 0.00013 -0.00406 -0.00353 1.00600 D18 -1.10957 -0.00027 0.00024 -0.00560 -0.00480 -1.11437 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.01259 0.00010 -0.00021 0.01746 0.01551 2.02810 D21 -1.10774 0.00005 -0.00027 0.01425 0.01256 -1.09518 D22 -2.17040 0.00035 -0.00028 0.02039 0.01807 -2.15232 D23 0.99246 0.00029 -0.00034 0.01718 0.01512 1.00758 D24 -0.11769 -0.00005 -0.00001 0.01389 0.01249 -0.10521 D25 3.04517 -0.00011 -0.00007 0.01067 0.00953 3.05470 D26 -3.12266 -0.00017 -0.00006 -0.00589 -0.00536 -3.12801 D27 0.02236 -0.00008 -0.00006 -0.00305 -0.00281 0.01956 D28 -0.00310 -0.00010 0.00000 -0.00245 -0.00221 -0.00532 D29 -3.14127 -0.00001 0.00000 0.00038 0.00034 -3.14093 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.022653 0.001800 NO RMS Displacement 0.007880 0.001200 NO Predicted change in Energy=-5.005896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987546 0.223963 -0.143040 2 6 0 -1.878308 -0.450731 0.162152 3 6 0 -0.553608 0.170962 0.514981 4 6 0 0.553608 -0.170962 -0.514981 5 6 0 1.878308 0.450730 -0.162152 6 6 0 2.987546 -0.223963 0.143040 7 1 0 -3.914800 -0.281034 -0.402421 8 1 0 -3.013301 1.312453 -0.140100 9 1 0 -1.899020 -1.542354 0.146791 10 1 0 -0.224598 -0.184893 1.501446 11 1 0 -0.662588 1.260745 0.589010 12 1 0 0.224598 0.184893 -1.501446 13 1 0 0.662588 -1.260745 -0.589010 14 1 0 1.899020 1.542354 -0.146791 15 1 0 3.914800 0.281034 0.402421 16 1 0 3.013301 -1.312453 0.140100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333702 0.000000 3 C 2.521875 1.505265 0.000000 4 C 3.582468 2.539881 1.550375 0.000000 5 C 4.871173 3.876851 2.539881 1.505265 0.000000 6 C 5.998683 4.871173 3.582468 2.521875 1.333702 7 H 1.087244 2.120103 3.513337 4.471180 5.844083 8 H 1.088799 2.118580 2.789663 3.881223 4.966980 9 H 2.094938 1.091928 2.209333 2.886874 4.282060 10 H 3.241199 2.144559 1.099087 2.161429 2.755683 11 H 2.648819 2.142272 1.097717 2.178925 2.770654 12 H 3.487788 2.755683 2.161429 1.099087 2.144559 13 H 3.965693 2.770654 2.178925 1.097717 2.142272 14 H 5.061293 4.282060 2.886874 2.209333 1.091928 15 H 6.924100 5.844083 4.471180 3.513337 2.120103 16 H 6.200879 4.966980 3.881223 2.789663 2.118580 6 7 8 9 10 6 C 0.000000 7 H 6.924100 0.000000 8 H 6.200879 1.849516 0.000000 9 H 5.061293 2.440478 3.077962 0.000000 10 H 3.487788 4.153497 3.565610 2.545875 0.000000 11 H 3.965693 3.733215 2.461732 3.095430 1.764722 12 H 3.241199 4.308081 3.688990 3.195281 3.058738 13 H 2.648819 4.684777 4.509438 2.680026 2.512879 14 H 2.094938 6.098409 4.917702 4.901706 3.195281 15 H 1.087244 7.890901 7.025435 6.098409 4.308081 16 H 1.088799 7.025435 6.579405 4.917702 3.688990 11 12 13 14 15 11 H 0.000000 12 H 2.512879 0.000000 13 H 3.082488 1.764722 0.000000 14 H 2.680026 2.545875 3.095430 0.000000 15 H 4.684777 4.153497 3.733215 2.440478 0.000000 16 H 4.509438 3.565610 2.461732 3.077962 1.849516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987546 0.223963 -0.143040 2 6 0 -1.878308 -0.450730 0.162152 3 6 0 -0.553608 0.170962 0.514981 4 6 0 0.553608 -0.170962 -0.514981 5 6 0 1.878308 0.450730 -0.162152 6 6 0 2.987546 -0.223963 0.143040 7 1 0 -3.914800 -0.281034 -0.402421 8 1 0 -3.013301 1.312453 -0.140100 9 1 0 -1.899020 -1.542354 0.146791 10 1 0 -0.224598 -0.184893 1.501446 11 1 0 -0.662588 1.260745 0.589010 12 1 0 0.224598 0.184893 -1.501446 13 1 0 0.662588 -1.260745 -0.589010 14 1 0 1.899020 1.542354 -0.146791 15 1 0 3.914800 0.281034 0.402421 16 1 0 3.013301 -1.312453 0.140100 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9886746 1.3411422 1.3223627 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 211.5594883337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611675489 A.U. after 9 cycles Convg = 0.6714D-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 -0.000212571 -0.000138408 0.000128292 2 6 0.000389654 0.000444015 0.000216923 3 6 -0.000223723 -0.000680380 -0.001170298 4 6 0.000223723 0.000680380 0.001170298 5 6 -0.000389654 -0.000444015 -0.000216923 6 6 0.000212571 0.000138408 -0.000128292 7 1 0.000245182 0.000033372 0.000118758 8 1 0.000098293 -0.000181678 -0.000039514 9 1 -0.000170194 0.000104649 -0.000198053 10 1 -0.000040322 0.000189626 0.000261940 11 1 0.000035665 0.000044946 0.000124697 12 1 0.000040322 -0.000189626 -0.000261940 13 1 -0.000035665 -0.000044946 -0.000124697 14 1 0.000170194 -0.000104649 0.000198053 15 1 -0.000245182 -0.000033372 -0.000118758 16 1 -0.000098293 0.000181678 0.000039514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170298 RMS 0.000334362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000509903 RMS 0.000171195 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= -6.32D-05 DEPred=-5.01D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 5.31D-02 DXNew= 5.6599D-01 1.5918D-01 Trust test= 1.26D+00 RLast= 5.31D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00475 0.00648 0.01704 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04062 Eigenvalues --- 0.04063 0.04990 0.05407 0.09172 0.09287 Eigenvalues --- 0.12810 0.12876 0.15539 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21312 0.21949 Eigenvalues --- 0.22000 0.22038 0.27176 0.31461 0.31818 Eigenvalues --- 0.35037 0.35331 0.35424 0.35469 0.36369 Eigenvalues --- 0.36423 0.36649 0.36709 0.36806 0.37223 Eigenvalues --- 0.62906 0.683201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.24992690D-06. DIIS coeffs: 1.66317 -0.66317 Iteration 1 RMS(Cart)= 0.01212074 RMS(Int)= 0.00005304 Iteration 2 RMS(Cart)= 0.00007474 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 ClnCor: largest displacement from symmetrization is 5.26D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52033 -0.00030 -0.00145 0.00092 -0.00053 2.51980 R2 2.05459 -0.00025 -0.00053 -0.00034 -0.00087 2.05373 R3 2.05753 -0.00018 -0.00018 -0.00033 -0.00052 2.05702 R4 2.84454 -0.00046 -0.00347 0.00050 -0.00297 2.84157 R5 2.06345 -0.00010 0.00032 -0.00036 -0.00004 2.06340 R6 2.92978 -0.00051 -0.00324 -0.00032 -0.00355 2.92623 R7 2.07697 0.00016 0.00122 0.00003 0.00124 2.07822 R8 2.07438 0.00005 0.00099 -0.00032 0.00066 2.07505 R9 2.84454 -0.00046 -0.00347 0.00050 -0.00297 2.84157 R10 2.07697 0.00016 0.00122 0.00003 0.00124 2.07822 R11 2.07438 0.00005 0.00099 -0.00032 0.00066 2.07505 R12 2.52033 -0.00030 -0.00145 0.00092 -0.00053 2.51980 R13 2.06345 -0.00010 0.00032 -0.00036 -0.00004 2.06340 R14 2.05459 -0.00025 -0.00053 -0.00034 -0.00087 2.05373 R15 2.05753 -0.00018 -0.00018 -0.00033 -0.00052 2.05702 A1 2.12814 -0.00007 -0.00066 -0.00019 -0.00085 2.12730 A2 2.12327 -0.00004 -0.00096 0.00035 -0.00061 2.12265 A3 2.03176 0.00012 0.00161 -0.00015 0.00146 2.03322 A4 2.18540 0.00014 0.00007 0.00109 0.00115 2.18655 A5 2.07916 -0.00029 -0.00284 -0.00049 -0.00333 2.07582 A6 2.01849 0.00016 0.00281 -0.00059 0.00221 2.02070 A7 1.96242 0.00034 0.00181 0.00219 0.00399 1.96641 A8 1.91782 -0.00011 -0.00065 -0.00012 -0.00077 1.91704 A9 1.91608 -0.00010 0.00077 -0.00105 -0.00028 1.91580 A10 1.88711 -0.00002 0.00075 -0.00018 0.00057 1.88769 A11 1.91203 -0.00004 0.00017 0.00038 0.00055 1.91258 A12 1.86567 -0.00008 -0.00310 -0.00140 -0.00450 1.86117 A13 1.96242 0.00034 0.00181 0.00219 0.00399 1.96641 A14 1.88711 -0.00002 0.00075 -0.00018 0.00057 1.88769 A15 1.91203 -0.00004 0.00017 0.00038 0.00055 1.91258 A16 1.91782 -0.00011 -0.00065 -0.00012 -0.00077 1.91704 A17 1.91608 -0.00010 0.00077 -0.00105 -0.00028 1.91580 A18 1.86567 -0.00008 -0.00310 -0.00140 -0.00450 1.86117 A19 2.18540 0.00014 0.00007 0.00109 0.00115 2.18655 A20 2.01849 0.00016 0.00281 -0.00059 0.00221 2.02070 A21 2.07916 -0.00029 -0.00284 -0.00049 -0.00333 2.07582 A22 2.12814 -0.00007 -0.00066 -0.00019 -0.00085 2.12730 A23 2.12327 -0.00004 -0.00096 0.00035 -0.00061 2.12265 A24 2.03176 0.00012 0.00161 -0.00015 0.00146 2.03322 D1 3.12801 0.00005 0.00355 -0.00007 0.00347 3.13149 D2 0.00532 0.00003 0.00147 -0.00033 0.00114 0.00645 D3 -0.01956 0.00007 0.00186 0.00232 0.00417 -0.01539 D4 3.14093 0.00004 -0.00022 0.00206 0.00184 -3.14042 D5 -2.02810 -0.00009 -0.01029 -0.01264 -0.02293 -2.05103 D6 2.15232 -0.00020 -0.01199 -0.01379 -0.02577 2.12655 D7 0.10521 0.00002 -0.00828 -0.01140 -0.01968 0.08553 D8 1.09518 -0.00007 -0.00833 -0.01239 -0.02071 1.07447 D9 -1.00758 -0.00019 -0.01003 -0.01353 -0.02356 -1.03114 D10 -3.05470 0.00004 -0.00632 -0.01114 -0.01746 -3.07216 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02122 -0.00006 -0.00084 -0.00113 -0.00197 1.01925 D13 -1.00600 0.00007 0.00234 0.00043 0.00277 -1.00323 D14 -1.02122 0.00006 0.00084 0.00113 0.00197 -1.01925 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11437 0.00013 0.00318 0.00156 0.00474 1.11911 D17 1.00600 -0.00007 -0.00234 -0.00043 -0.00277 1.00323 D18 -1.11437 -0.00013 -0.00318 -0.00156 -0.00474 -1.11911 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.02810 0.00009 0.01029 0.01264 0.02293 2.05103 D21 -1.09518 0.00007 0.00833 0.01239 0.02071 -1.07447 D22 -2.15232 0.00020 0.01199 0.01379 0.02577 -2.12655 D23 1.00758 0.00019 0.01003 0.01353 0.02356 1.03114 D24 -0.10521 -0.00002 0.00828 0.01140 0.01968 -0.08553 D25 3.05470 -0.00004 0.00632 0.01114 0.01746 3.07216 D26 -3.12801 -0.00005 -0.00355 0.00007 -0.00347 -3.13149 D27 0.01956 -0.00007 -0.00186 -0.00232 -0.00417 0.01539 D28 -0.00532 -0.00003 -0.00147 0.00033 -0.00114 -0.00645 D29 -3.14093 -0.00004 0.00022 -0.00206 -0.00184 3.14042 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.033383 0.001800 NO RMS Displacement 0.012113 0.001200 NO Predicted change in Energy=-1.993480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993427 0.224520 -0.138434 2 6 0 -1.879770 -0.447653 0.154762 3 6 0 -0.557334 0.174679 0.508256 4 6 0 0.557334 -0.174679 -0.508256 5 6 0 1.879770 0.447653 -0.154762 6 6 0 2.993427 -0.224521 0.138434 7 1 0 -3.919318 -0.282990 -0.395848 8 1 0 -3.022895 1.312592 -0.127418 9 1 0 -1.899229 -1.539085 0.129126 10 1 0 -0.235861 -0.170880 1.501575 11 1 0 -0.666108 1.265319 0.574798 12 1 0 0.235861 0.170880 -1.501575 13 1 0 0.666108 -1.265319 -0.574798 14 1 0 1.899229 1.539085 -0.129126 15 1 0 3.919318 0.282990 0.395848 16 1 0 3.022895 -1.312592 0.127418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333422 0.000000 3 C 2.520960 1.503692 0.000000 4 C 3.592218 2.540390 1.548494 0.000000 5 C 4.878330 3.877050 2.540390 1.503692 0.000000 6 C 6.010051 4.878330 3.592218 2.520960 1.333422 7 H 1.086786 2.118973 3.511382 4.479373 5.849904 8 H 1.088526 2.117740 2.788892 3.895517 4.978452 9 H 2.092645 1.091907 2.209391 2.881417 4.278850 10 H 3.232668 2.143116 1.099745 2.160693 2.757160 11 H 2.647334 2.140953 1.098068 2.177937 2.771701 12 H 3.505614 2.757160 2.160693 1.099745 2.143116 13 H 3.975202 2.771701 2.177937 1.098068 2.140953 14 H 5.066187 4.278850 2.881417 2.209391 1.091907 15 H 6.933608 5.849904 4.479373 3.511382 2.118973 16 H 6.215265 4.978452 3.895517 2.788892 2.117740 6 7 8 9 10 6 C 0.000000 7 H 6.933608 0.000000 8 H 6.215265 1.849733 0.000000 9 H 5.066187 2.436008 3.075793 0.000000 10 H 3.505614 4.144954 3.552727 2.553898 0.000000 11 H 3.975202 3.731326 2.459632 3.095786 1.762581 12 H 3.232668 4.323672 3.716356 3.184615 3.059123 13 H 2.647334 4.692880 4.522666 2.674212 2.514492 14 H 2.092645 6.102999 4.927332 4.895928 3.184615 15 H 1.086786 7.898819 7.037628 6.102999 4.323672 16 H 1.088526 7.037628 6.596067 4.927332 3.716356 11 12 13 14 15 11 H 0.000000 12 H 2.514492 0.000000 13 H 3.082287 1.762581 0.000000 14 H 2.674212 2.553898 3.095786 0.000000 15 H 4.692880 4.144954 3.731326 2.436008 0.000000 16 H 4.522666 3.552727 2.459632 3.075793 1.849733 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993427 0.224520 -0.138434 2 6 0 -1.879770 -0.447653 0.154762 3 6 0 -0.557334 0.174679 0.508256 4 6 0 0.557334 -0.174679 -0.508256 5 6 0 1.879770 0.447653 -0.154762 6 6 0 2.993427 -0.224520 0.138434 7 1 0 -3.919318 -0.282990 -0.395848 8 1 0 -3.022895 1.312592 -0.127418 9 1 0 -1.899229 -1.539085 0.129126 10 1 0 -0.235861 -0.170880 1.501575 11 1 0 -0.666108 1.265319 0.574798 12 1 0 0.235861 0.170880 -1.501575 13 1 0 0.666108 -1.265319 -0.574798 14 1 0 1.899229 1.539085 -0.129126 15 1 0 3.919318 0.282990 0.395848 16 1 0 3.022895 -1.312592 0.127418 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1652743 1.3377047 1.3180342 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 211.5535548075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611698280 A.U. after 8 cycles Convg = 0.9740D-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 -0.000040745 0.000154145 0.000067643 2 6 -0.000177247 -0.000244270 -0.000135113 3 6 0.000321048 0.000213882 0.000238999 4 6 -0.000321048 -0.000213882 -0.000238999 5 6 0.000177247 0.000244270 0.000135113 6 6 0.000040745 -0.000154145 -0.000067643 7 1 -0.000043105 -0.000003321 0.000020651 8 1 -0.000048387 0.000004866 -0.000030774 9 1 0.000112347 0.000022958 -0.000014303 10 1 -0.000063207 0.000002117 -0.000040026 11 1 -0.000022152 -0.000059680 -0.000079768 12 1 0.000063207 -0.000002117 0.000040026 13 1 0.000022152 0.000059680 0.000079768 14 1 -0.000112347 -0.000022958 0.000014303 15 1 0.000043105 0.000003321 -0.000020651 16 1 0.000048387 -0.000004866 0.000030774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321048 RMS 0.000125872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227125 RMS 0.000064004 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= -2.28D-05 DEPred=-1.99D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 7.76D-02 DXNew= 5.6599D-01 2.3280D-01 Trust test= 1.14D+00 RLast= 7.76D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00339 0.00648 0.01692 0.01704 Eigenvalues --- 0.03129 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04031 0.05370 0.05394 0.09191 0.09333 Eigenvalues --- 0.12841 0.12902 0.15936 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16816 0.21673 0.21943 Eigenvalues --- 0.22000 0.22037 0.27207 0.31461 0.33643 Eigenvalues --- 0.35273 0.35331 0.35424 0.35828 0.36369 Eigenvalues --- 0.36539 0.36649 0.36768 0.36806 0.37436 Eigenvalues --- 0.62906 0.696821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.92308444D-07. DIIS coeffs: 1.33864 -0.50120 0.16255 Iteration 1 RMS(Cart)= 0.00582962 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 3.65D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51980 0.00018 0.00018 -0.00003 0.00015 2.51995 R2 2.05373 0.00003 -0.00016 0.00017 0.00001 2.05374 R3 2.05702 0.00001 -0.00013 0.00011 -0.00002 2.05700 R4 2.84157 0.00023 -0.00016 0.00036 0.00020 2.84177 R5 2.06340 -0.00002 -0.00009 0.00008 -0.00001 2.06340 R6 2.92623 0.00000 -0.00041 -0.00034 -0.00075 2.92548 R7 2.07822 -0.00006 0.00012 -0.00003 0.00010 2.07831 R8 2.07505 -0.00006 -0.00002 0.00001 -0.00001 2.07504 R9 2.84157 0.00023 -0.00016 0.00036 0.00020 2.84177 R10 2.07822 -0.00006 0.00012 -0.00003 0.00010 2.07831 R11 2.07505 -0.00006 -0.00002 0.00001 -0.00001 2.07504 R12 2.51980 0.00018 0.00018 -0.00003 0.00015 2.51995 R13 2.06340 -0.00002 -0.00009 0.00008 -0.00001 2.06340 R14 2.05373 0.00003 -0.00016 0.00017 0.00001 2.05374 R15 2.05702 0.00001 -0.00013 0.00011 -0.00002 2.05700 A1 2.12730 -0.00002 -0.00013 -0.00018 -0.00030 2.12699 A2 2.12265 0.00007 0.00003 0.00032 0.00034 2.12300 A3 2.03322 -0.00005 0.00010 -0.00014 -0.00004 2.03318 A4 2.18655 0.00000 0.00037 -0.00027 0.00010 2.18665 A5 2.07582 0.00011 -0.00043 0.00064 0.00021 2.07603 A6 2.02070 -0.00011 0.00006 -0.00034 -0.00028 2.02042 A7 1.96641 -0.00004 0.00091 -0.00073 0.00018 1.96659 A8 1.91704 -0.00002 -0.00010 -0.00045 -0.00055 1.91649 A9 1.91580 -0.00001 -0.00029 0.00008 -0.00021 1.91559 A10 1.88769 0.00003 0.00001 0.00039 0.00040 1.88809 A11 1.91258 0.00002 0.00014 0.00013 0.00027 1.91286 A12 1.86117 0.00002 -0.00076 0.00066 -0.00011 1.86106 A13 1.96641 -0.00004 0.00091 -0.00073 0.00018 1.96659 A14 1.88769 0.00003 0.00001 0.00039 0.00040 1.88809 A15 1.91258 0.00002 0.00014 0.00013 0.00027 1.91286 A16 1.91704 -0.00002 -0.00010 -0.00045 -0.00055 1.91649 A17 1.91580 -0.00001 -0.00029 0.00008 -0.00021 1.91559 A18 1.86117 0.00002 -0.00076 0.00066 -0.00011 1.86106 A19 2.18655 0.00000 0.00037 -0.00027 0.00010 2.18665 A20 2.02070 -0.00011 0.00006 -0.00034 -0.00028 2.02042 A21 2.07582 0.00011 -0.00043 0.00064 0.00021 2.07603 A22 2.12730 -0.00002 -0.00013 -0.00018 -0.00030 2.12699 A23 2.12265 0.00007 0.00003 0.00032 0.00034 2.12300 A24 2.03322 -0.00005 0.00010 -0.00014 -0.00004 2.03318 D1 3.13149 0.00003 0.00031 0.00228 0.00259 3.13408 D2 0.00645 0.00001 0.00003 0.00033 0.00035 0.00681 D3 -0.01539 0.00003 0.00096 0.00111 0.00207 -0.01332 D4 -3.14042 0.00000 0.00068 -0.00084 -0.00017 -3.14059 D5 -2.05103 -0.00005 -0.00524 -0.00622 -0.01146 -2.06249 D6 2.12655 -0.00004 -0.00579 -0.00592 -0.01171 2.11484 D7 0.08553 -0.00005 -0.00463 -0.00650 -0.01114 0.07439 D8 1.07447 -0.00002 -0.00497 -0.00431 -0.00929 1.06518 D9 -1.03114 -0.00002 -0.00552 -0.00401 -0.00953 -1.04067 D10 -3.07216 -0.00003 -0.00436 -0.00459 -0.00896 -3.08112 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01925 0.00003 -0.00046 0.00076 0.00030 1.01955 D13 -1.00323 -0.00002 0.00036 -0.00031 0.00006 -1.00318 D14 -1.01925 -0.00003 0.00046 -0.00076 -0.00030 -1.01955 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11911 -0.00005 0.00083 -0.00107 -0.00024 1.11887 D17 1.00323 0.00002 -0.00036 0.00031 -0.00006 1.00318 D18 -1.11911 0.00005 -0.00083 0.00107 0.00024 -1.11887 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.05103 0.00005 0.00524 0.00622 0.01146 2.06249 D21 -1.07447 0.00002 0.00497 0.00431 0.00929 -1.06518 D22 -2.12655 0.00004 0.00579 0.00592 0.01171 -2.11484 D23 1.03114 0.00002 0.00552 0.00401 0.00953 1.04067 D24 -0.08553 0.00005 0.00463 0.00650 0.01114 -0.07439 D25 3.07216 0.00003 0.00436 0.00459 0.00896 3.08112 D26 -3.13149 -0.00003 -0.00031 -0.00228 -0.00259 -3.13408 D27 0.01539 -0.00003 -0.00096 -0.00111 -0.00207 0.01332 D28 -0.00645 -0.00001 -0.00003 -0.00033 -0.00035 -0.00681 D29 3.14042 0.00000 -0.00068 0.00084 0.00017 3.14059 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015362 0.001800 NO RMS Displacement 0.005828 0.001200 NO Predicted change in Energy=-2.290057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996276 0.224973 -0.136539 2 6 0 -1.880470 -0.446315 0.150815 3 6 0 -0.558716 0.176966 0.505638 4 6 0 0.558716 -0.176966 -0.505638 5 6 0 1.880470 0.446315 -0.150815 6 6 0 2.996276 -0.224974 0.136539 7 1 0 -3.921905 -0.283542 -0.392931 8 1 0 -3.028124 1.312916 -0.121103 9 1 0 -1.897765 -1.537674 0.120997 10 1 0 -0.240978 -0.164663 1.501571 11 1 0 -0.667480 1.267877 0.567496 12 1 0 0.240978 0.164663 -1.501571 13 1 0 0.667480 -1.267877 -0.567496 14 1 0 1.897765 1.537673 -0.120997 15 1 0 3.921905 0.283542 0.392931 16 1 0 3.028124 -1.312916 0.121103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333500 0.000000 3 C 2.521189 1.503800 0.000000 4 C 3.596631 2.540297 1.548096 0.000000 5 C 4.881787 3.877169 2.540297 1.503800 0.000000 6 C 6.015621 4.881787 3.596631 2.521189 1.333500 7 H 1.086791 2.118870 3.511487 4.483305 5.853108 8 H 1.088518 2.118005 2.789474 3.902952 4.984594 9 H 2.092839 1.091902 2.209297 2.877237 4.276115 10 H 3.229069 2.142850 1.099795 2.160683 2.757574 11 H 2.646998 2.140893 1.098063 2.177785 2.771820 12 H 3.513796 2.757574 2.160683 1.099795 2.142850 13 H 3.979627 2.771820 2.177785 1.098063 2.140893 14 H 5.067056 4.276115 2.877237 2.209297 1.091902 15 H 6.938659 5.853108 4.483305 3.511487 2.118870 16 H 6.222931 4.984594 3.902952 2.789474 2.118005 6 7 8 9 10 6 C 0.000000 7 H 6.938659 0.000000 8 H 6.222931 1.849707 0.000000 9 H 5.067056 2.436003 3.076066 0.000000 10 H 3.513796 4.141557 3.547463 2.556577 0.000000 11 H 3.979627 3.731032 2.459438 3.095816 1.762546 12 H 3.229069 4.331232 3.729772 3.178821 3.059346 13 H 2.646998 4.697004 4.529597 2.669700 2.514641 14 H 2.092839 6.104043 4.931014 4.891051 3.178821 15 H 1.086791 7.903450 7.044625 6.104043 4.331232 16 H 1.088518 7.044625 6.605436 4.931014 3.729772 11 12 13 14 15 11 H 0.000000 12 H 2.514641 0.000000 13 H 3.082267 1.762546 0.000000 14 H 2.669700 2.556577 3.095816 0.000000 15 H 4.697004 4.141557 3.731032 2.436003 0.000000 16 H 4.529597 3.547463 2.459438 3.076066 1.849707 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996276 0.224974 -0.136539 2 6 0 -1.880470 -0.446315 0.150815 3 6 0 -0.558716 0.176966 0.505638 4 6 0 0.558716 -0.176966 -0.505638 5 6 0 1.880470 0.446315 -0.150815 6 6 0 2.996276 -0.224974 0.136539 7 1 0 -3.921905 -0.283542 -0.392931 8 1 0 -3.028124 1.312916 -0.121103 9 1 0 -1.897765 -1.537673 0.120997 10 1 0 -0.240978 -0.164663 1.501571 11 1 0 -0.667480 1.267877 0.567496 12 1 0 0.240978 0.164663 -1.501571 13 1 0 0.667480 -1.267877 -0.567496 14 1 0 1.897765 1.537673 -0.120997 15 1 0 3.921905 0.283542 0.392931 16 1 0 3.028124 -1.312916 0.121103 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2356060 1.3360458 1.3159132 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 211.5209864198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611701862 A.U. after 8 cycles Convg = 0.3830D-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 0.000021441 0.000048770 0.000066902 2 6 -0.000222317 -0.000128786 -0.000044642 3 6 0.000182897 0.000179116 0.000210873 4 6 -0.000182897 -0.000179116 -0.000210873 5 6 0.000222317 0.000128786 0.000044642 6 6 -0.000021441 -0.000048770 -0.000066902 7 1 -0.000038916 0.000007527 -0.000020322 8 1 -0.000024581 0.000001266 -0.000022388 9 1 0.000080816 0.000018836 -0.000006318 10 1 -0.000033030 -0.000010803 -0.000052222 11 1 -0.000015641 -0.000052880 -0.000057931 12 1 0.000033030 0.000010803 0.000052222 13 1 0.000015641 0.000052880 0.000057931 14 1 -0.000080816 -0.000018836 0.000006318 15 1 0.000038916 -0.000007527 0.000020322 16 1 0.000024581 -0.000001266 0.000022388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222317 RMS 0.000092572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194175 RMS 0.000045966 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= -3.58D-06 DEPred=-2.29D-06 R= 1.56D+00 SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.6599D-01 1.0921D-01 Trust test= 1.56D+00 RLast= 3.64D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00227 0.00230 0.00648 0.01704 0.01753 Eigenvalues --- 0.03142 0.03198 0.03198 0.03307 0.04027 Eigenvalues --- 0.04029 0.05262 0.05392 0.09191 0.09336 Eigenvalues --- 0.12842 0.12896 0.15951 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16126 0.21646 0.21943 Eigenvalues --- 0.22000 0.22048 0.27568 0.31461 0.32663 Eigenvalues --- 0.35187 0.35331 0.35424 0.35502 0.36369 Eigenvalues --- 0.36434 0.36649 0.36716 0.36806 0.37541 Eigenvalues --- 0.62906 0.685491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.28470928D-07. DIIS coeffs: 1.53590 -0.46690 -0.20127 0.13227 Iteration 1 RMS(Cart)= 0.00334761 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 ClnCor: largest displacement from symmetrization is 5.58D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51995 0.00006 0.00033 -0.00030 0.00003 2.51998 R2 2.05374 0.00004 0.00005 0.00006 0.00011 2.05384 R3 2.05700 0.00000 -0.00001 -0.00001 -0.00002 2.05698 R4 2.84177 0.00019 0.00060 0.00014 0.00073 2.84250 R5 2.06340 -0.00002 -0.00007 0.00001 -0.00006 2.06333 R6 2.92548 0.00009 0.00000 0.00009 0.00009 2.92557 R7 2.07831 -0.00005 -0.00011 -0.00003 -0.00014 2.07818 R8 2.07504 -0.00006 -0.00016 -0.00002 -0.00018 2.07486 R9 2.84177 0.00019 0.00060 0.00014 0.00073 2.84250 R10 2.07831 -0.00005 -0.00011 -0.00003 -0.00014 2.07818 R11 2.07504 -0.00006 -0.00016 -0.00002 -0.00018 2.07486 R12 2.51995 0.00006 0.00033 -0.00030 0.00003 2.51998 R13 2.06340 -0.00002 -0.00007 0.00001 -0.00006 2.06333 R14 2.05374 0.00004 0.00005 0.00006 0.00011 2.05384 R15 2.05700 0.00000 -0.00001 -0.00001 -0.00002 2.05698 A1 2.12699 0.00002 -0.00009 0.00013 0.00004 2.12703 A2 2.12300 0.00002 0.00033 -0.00011 0.00022 2.12322 A3 2.03318 -0.00004 -0.00024 -0.00002 -0.00026 2.03292 A4 2.18665 0.00000 0.00012 -0.00010 0.00002 2.18666 A5 2.07603 0.00008 0.00045 0.00014 0.00059 2.07662 A6 2.02042 -0.00008 -0.00056 -0.00005 -0.00061 2.01982 A7 1.96659 -0.00001 0.00001 -0.00010 -0.00009 1.96650 A8 1.91649 -0.00001 -0.00022 -0.00023 -0.00045 1.91604 A9 1.91559 -0.00001 -0.00028 0.00005 -0.00023 1.91536 A10 1.88809 0.00000 0.00010 0.00008 0.00018 1.88827 A11 1.91286 0.00000 0.00015 -0.00003 0.00012 1.91298 A12 1.86106 0.00002 0.00025 0.00026 0.00051 1.86157 A13 1.96659 -0.00001 0.00001 -0.00010 -0.00009 1.96650 A14 1.88809 0.00000 0.00010 0.00008 0.00018 1.88827 A15 1.91286 0.00000 0.00015 -0.00003 0.00012 1.91298 A16 1.91649 -0.00001 -0.00022 -0.00023 -0.00045 1.91604 A17 1.91559 -0.00001 -0.00028 0.00005 -0.00023 1.91536 A18 1.86106 0.00002 0.00025 0.00026 0.00051 1.86157 A19 2.18665 0.00000 0.00012 -0.00010 0.00002 2.18666 A20 2.02042 -0.00008 -0.00056 -0.00005 -0.00061 2.01982 A21 2.07603 0.00008 0.00045 0.00014 0.00059 2.07662 A22 2.12699 0.00002 -0.00009 0.00013 0.00004 2.12703 A23 2.12300 0.00002 0.00033 -0.00011 0.00022 2.12322 A24 2.03318 -0.00004 -0.00024 -0.00002 -0.00026 2.03292 D1 3.13408 -0.00002 0.00092 -0.00101 -0.00009 3.13399 D2 0.00681 -0.00001 -0.00002 -0.00007 -0.00010 0.00671 D3 -0.01332 0.00001 0.00103 -0.00017 0.00086 -0.01246 D4 -3.14059 0.00002 0.00008 0.00076 0.00085 -3.13974 D5 -2.06249 -0.00001 -0.00567 -0.00055 -0.00623 -2.06872 D6 2.11484 0.00000 -0.00566 -0.00042 -0.00608 2.10876 D7 0.07439 -0.00002 -0.00567 -0.00062 -0.00630 0.06809 D8 1.06518 -0.00002 -0.00475 -0.00146 -0.00621 1.05898 D9 -1.04067 -0.00001 -0.00473 -0.00133 -0.00606 -1.04673 D10 -3.08112 -0.00003 -0.00475 -0.00153 -0.00628 -3.08740 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01955 0.00002 0.00019 0.00031 0.00050 1.02005 D13 -1.00318 -0.00002 -0.00025 -0.00003 -0.00027 -1.00345 D14 -1.01955 -0.00002 -0.00019 -0.00031 -0.00050 -1.02005 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11887 -0.00003 -0.00044 -0.00033 -0.00077 1.11810 D17 1.00318 0.00002 0.00025 0.00003 0.00027 1.00345 D18 -1.11887 0.00003 0.00044 0.00033 0.00077 -1.11810 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.06249 0.00001 0.00567 0.00055 0.00623 2.06872 D21 -1.06518 0.00002 0.00475 0.00146 0.00621 -1.05898 D22 -2.11484 0.00000 0.00566 0.00042 0.00608 -2.10876 D23 1.04067 0.00001 0.00473 0.00133 0.00606 1.04673 D24 -0.07439 0.00002 0.00567 0.00062 0.00630 -0.06809 D25 3.08112 0.00003 0.00475 0.00153 0.00628 3.08740 D26 -3.13408 0.00002 -0.00092 0.00101 0.00009 -3.13399 D27 0.01332 -0.00001 -0.00103 0.00017 -0.00086 0.01246 D28 -0.00681 0.00001 0.00002 0.00007 0.00010 -0.00671 D29 3.14059 -0.00002 -0.00008 -0.00076 -0.00085 3.13974 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008842 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-8.273305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998075 0.225203 -0.135109 2 6 0 -1.881124 -0.445555 0.149099 3 6 0 -0.559398 0.178455 0.504396 4 6 0 0.559398 -0.178455 -0.504396 5 6 0 1.881124 0.445555 -0.149099 6 6 0 2.998075 -0.225203 0.135109 7 1 0 -3.923407 -0.283687 -0.392071 8 1 0 -3.031263 1.313060 -0.117318 9 1 0 -1.896498 -1.536823 0.116318 10 1 0 -0.243607 -0.161061 1.501589 11 1 0 -0.668189 1.269440 0.563150 12 1 0 0.243607 0.161061 -1.501589 13 1 0 0.668189 -1.269440 -0.563150 14 1 0 1.896498 1.536823 -0.116318 15 1 0 3.923407 0.283687 0.392071 16 1 0 3.031263 -1.313060 0.117318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333518 0.000000 3 C 2.521566 1.504189 0.000000 4 C 3.599296 2.540580 1.548145 0.000000 5 C 4.884192 3.877823 2.540580 1.504189 0.000000 6 C 6.019111 4.884192 3.599296 2.521566 1.333518 7 H 1.086848 2.118959 3.511949 4.485447 5.855204 8 H 1.088509 2.118142 2.789977 3.907339 4.988499 9 H 2.093185 1.091868 2.209213 2.874348 4.274424 10 H 3.227240 2.142809 1.099723 2.160809 2.758122 11 H 2.646954 2.140995 1.097969 2.177849 2.772198 12 H 3.518506 2.758122 2.160809 1.099723 2.142809 13 H 3.982294 2.772198 2.177849 1.097969 2.140995 14 H 5.067302 4.274424 2.874348 2.209213 1.091868 15 H 6.941776 5.855204 4.485447 3.511949 2.118959 16 H 6.227591 4.988499 3.907339 2.789977 2.118142 6 7 8 9 10 6 C 0.000000 7 H 6.941776 0.000000 8 H 6.227591 1.849597 0.000000 9 H 5.067302 2.436631 3.076380 0.000000 10 H 3.518506 4.140280 3.544704 2.558075 0.000000 11 H 3.982294 3.731099 2.459484 3.095726 1.762746 12 H 3.227240 4.335070 3.737389 3.174978 3.059448 13 H 2.646954 4.699333 4.533654 2.666607 2.514562 14 H 2.093185 6.104228 4.932839 4.887560 3.174978 15 H 1.086848 7.906282 7.048867 6.104228 4.335070 16 H 1.088509 7.048867 6.611035 4.932839 3.737389 11 12 13 14 15 11 H 0.000000 12 H 2.514562 0.000000 13 H 3.082267 1.762746 0.000000 14 H 2.666607 2.558075 3.095726 0.000000 15 H 4.699333 4.140280 3.731099 2.436631 0.000000 16 H 4.533654 3.544704 2.459484 3.076380 1.849597 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998075 0.225203 -0.135109 2 6 0 -1.881124 -0.445555 0.149099 3 6 0 -0.559398 0.178455 0.504396 4 6 0 0.559398 -0.178455 -0.504396 5 6 0 1.881124 0.445555 -0.149099 6 6 0 2.998075 -0.225203 0.135109 7 1 0 -3.923407 -0.283687 -0.392071 8 1 0 -3.031263 1.313060 -0.117318 9 1 0 -1.896498 -1.536823 0.116318 10 1 0 -0.243607 -0.161061 1.501589 11 1 0 -0.668189 1.269440 0.563150 12 1 0 0.243607 0.161061 -1.501589 13 1 0 0.668189 -1.269440 -0.563150 14 1 0 1.896498 1.536823 -0.116318 15 1 0 3.923407 0.283687 0.392071 16 1 0 3.031263 -1.313060 0.117318 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706561 1.3349191 1.3145428 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 211.4885152351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611702772 A.U. after 7 cycles Convg = 0.8151D-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 0.000014232 -0.000014631 -0.000005732 2 6 -0.000021802 0.000005937 -0.000027368 3 6 0.000014637 0.000015610 0.000036242 4 6 -0.000014637 -0.000015610 -0.000036242 5 6 0.000021802 -0.000005937 0.000027368 6 6 -0.000014232 0.000014631 0.000005732 7 1 -0.000008288 0.000007297 0.000009649 8 1 -0.000002768 0.000003830 0.000005210 9 1 0.000008104 -0.000000807 0.000016261 10 1 0.000008504 0.000004143 -0.000003399 11 1 -0.000001243 -0.000005294 -0.000008622 12 1 -0.000008504 -0.000004143 0.000003399 13 1 0.000001243 0.000005294 0.000008622 14 1 -0.000008104 0.000000807 -0.000016261 15 1 0.000008288 -0.000007297 -0.000009649 16 1 0.000002768 -0.000003830 -0.000005210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036242 RMS 0.000013355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014640 RMS 0.000006419 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= -9.10D-07 DEPred=-8.27D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.17D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03143 0.03198 0.03198 0.03336 0.04029 Eigenvalues --- 0.04033 0.04834 0.05392 0.09218 0.09336 Eigenvalues --- 0.12841 0.12918 0.14654 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21571 0.21944 Eigenvalues --- 0.22000 0.22044 0.27265 0.30153 0.31461 Eigenvalues --- 0.35042 0.35331 0.35413 0.35424 0.36369 Eigenvalues --- 0.36421 0.36649 0.36708 0.36806 0.37691 Eigenvalues --- 0.62906 0.681451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90857 0.19279 -0.13149 0.02858 0.00155 Iteration 1 RMS(Cart)= 0.00008315 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.57D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51998 -0.00001 0.00003 -0.00004 -0.00001 2.51997 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84257 R5 2.06333 0.00000 0.00001 -0.00001 0.00000 2.06333 R6 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R7 2.07818 0.00000 -0.00002 0.00000 -0.00002 2.07816 R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R9 2.84250 0.00001 0.00005 0.00002 0.00007 2.84257 R10 2.07818 0.00000 -0.00002 0.00000 -0.00002 2.07816 R11 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R12 2.51998 -0.00001 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00001 -0.00001 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 A1 2.12703 0.00001 -0.00001 0.00009 0.00008 2.12712 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A4 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A5 2.07662 0.00001 0.00007 0.00002 0.00009 2.07671 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.96650 -0.00001 -0.00010 0.00000 -0.00009 1.96640 A8 1.91604 0.00001 0.00001 0.00008 0.00009 1.91613 A9 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A10 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A11 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A12 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A13 1.96650 -0.00001 -0.00010 0.00000 -0.00009 1.96640 A14 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A15 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A16 1.91604 0.00001 0.00001 0.00008 0.00009 1.91613 A17 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A18 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A19 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00007 0.00002 0.00009 2.07671 A22 2.12703 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 3.13399 0.00001 0.00016 0.00005 0.00020 3.13419 D2 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D3 -0.01246 0.00000 0.00000 -0.00005 -0.00005 -0.01251 D4 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D5 -2.06872 0.00000 0.00012 -0.00004 0.00008 -2.06864 D6 2.10876 0.00000 0.00017 -0.00007 0.00010 2.10886 D7 0.06809 -0.00001 0.00006 -0.00009 -0.00003 0.06806 D8 1.05898 0.00000 0.00027 0.00001 0.00028 1.05926 D9 -1.04673 0.00001 0.00032 -0.00002 0.00030 -1.04643 D10 -3.08740 0.00000 0.00021 -0.00004 0.00017 -3.08723 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02005 0.00000 0.00005 -0.00008 -0.00004 1.02001 D13 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D14 -1.02005 0.00000 -0.00005 0.00008 0.00004 -1.02001 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11810 0.00000 -0.00010 0.00002 -0.00008 1.11802 D17 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D18 -1.11810 0.00000 0.00010 -0.00002 0.00008 -1.11802 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.06872 0.00000 -0.00012 0.00004 -0.00008 2.06864 D21 -1.05898 0.00000 -0.00027 -0.00001 -0.00028 -1.05926 D22 -2.10876 0.00000 -0.00017 0.00007 -0.00010 -2.10886 D23 1.04673 -0.00001 -0.00032 0.00002 -0.00030 1.04643 D24 -0.06809 0.00001 -0.00006 0.00009 0.00003 -0.06806 D25 3.08740 0.00000 -0.00021 0.00004 -0.00017 3.08723 D26 -3.13399 -0.00001 -0.00016 -0.00005 -0.00020 -3.13419 D27 0.01246 0.00000 0.00000 0.00005 0.00005 0.01251 D28 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D29 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.571480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,11) 1.098 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,13) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8701 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6516 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4778 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2866 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.9816 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7271 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6719 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.7812 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.742 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.19 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.6059 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6602 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6719 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.19 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.6059 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7812 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.742 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6602 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2866 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7271 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9816 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5643 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.3843 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.7139 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.8938 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -118.5288 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 120.823 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 3.9014 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.6749 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -59.9732 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -176.8949 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 58.4443 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -57.4933 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -58.4443 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 64.0624 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 57.4933 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -64.0624 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.5288 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.6749 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -120.823 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 59.9732 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -3.9014 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 176.8949 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.5643 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.7139 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.3843 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998075 0.225203 -0.135109 2 6 0 -1.881124 -0.445555 0.149099 3 6 0 -0.559398 0.178455 0.504396 4 6 0 0.559398 -0.178455 -0.504396 5 6 0 1.881124 0.445555 -0.149099 6 6 0 2.998075 -0.225203 0.135109 7 1 0 -3.923407 -0.283687 -0.392071 8 1 0 -3.031263 1.313060 -0.117318 9 1 0 -1.896498 -1.536823 0.116318 10 1 0 -0.243607 -0.161061 1.501589 11 1 0 -0.668189 1.269440 0.563150 12 1 0 0.243607 0.161061 -1.501589 13 1 0 0.668189 -1.269440 -0.563150 14 1 0 1.896498 1.536823 -0.116318 15 1 0 3.923407 0.283687 0.392071 16 1 0 3.031263 -1.313060 0.117318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333518 0.000000 3 C 2.521566 1.504189 0.000000 4 C 3.599296 2.540580 1.548145 0.000000 5 C 4.884192 3.877823 2.540580 1.504189 0.000000 6 C 6.019111 4.884192 3.599296 2.521566 1.333518 7 H 1.086848 2.118959 3.511949 4.485447 5.855204 8 H 1.088509 2.118142 2.789977 3.907339 4.988499 9 H 2.093185 1.091868 2.209213 2.874348 4.274424 10 H 3.227240 2.142809 1.099723 2.160809 2.758122 11 H 2.646954 2.140995 1.097969 2.177849 2.772198 12 H 3.518506 2.758122 2.160809 1.099723 2.142809 13 H 3.982294 2.772198 2.177849 1.097969 2.140995 14 H 5.067302 4.274424 2.874348 2.209213 1.091868 15 H 6.941776 5.855204 4.485447 3.511949 2.118959 16 H 6.227591 4.988499 3.907339 2.789977 2.118142 6 7 8 9 10 6 C 0.000000 7 H 6.941776 0.000000 8 H 6.227591 1.849597 0.000000 9 H 5.067302 2.436631 3.076380 0.000000 10 H 3.518506 4.140280 3.544704 2.558075 0.000000 11 H 3.982294 3.731099 2.459484 3.095726 1.762746 12 H 3.227240 4.335070 3.737389 3.174978 3.059448 13 H 2.646954 4.699333 4.533654 2.666607 2.514562 14 H 2.093185 6.104228 4.932839 4.887560 3.174978 15 H 1.086848 7.906282 7.048867 6.104228 4.335070 16 H 1.088509 7.048867 6.611035 4.932839 3.737389 11 12 13 14 15 11 H 0.000000 12 H 2.514562 0.000000 13 H 3.082267 1.762746 0.000000 14 H 2.666607 2.558075 3.095726 0.000000 15 H 4.699333 4.140280 3.731099 2.436631 0.000000 16 H 4.533654 3.544704 2.459484 3.076380 1.849597 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998075 0.225203 -0.135109 2 6 0 -1.881124 -0.445555 0.149099 3 6 0 -0.559398 0.178455 0.504396 4 6 0 0.559398 -0.178455 -0.504396 5 6 0 1.881124 0.445555 -0.149099 6 6 0 2.998075 -0.225203 0.135109 7 1 0 -3.923407 -0.283687 -0.392071 8 1 0 -3.031263 1.313060 -0.117318 9 1 0 -1.896498 -1.536823 0.116318 10 1 0 -0.243607 -0.161061 1.501589 11 1 0 -0.668189 1.269440 0.563150 12 1 0 0.243607 0.161061 -1.501589 13 1 0 0.668189 -1.269440 -0.563150 14 1 0 1.896498 1.536823 -0.116318 15 1 0 3.923407 0.283687 0.392071 16 1 0 3.031263 -1.313060 0.117318 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706561 1.3349191 1.3145428 ********************************************************************** 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 -- -10.18736 -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 0.11370 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 0.37743 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 0.68781 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 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33680 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98939 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34894 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 4.12835 4.18607 4.32166 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007039 0.684997 -0.032351 -0.001603 -0.000045 -0.000001 2 C 0.684997 4.770365 0.388354 -0.041045 0.003961 -0.000045 3 C -0.032351 0.388354 5.054574 0.351922 -0.041045 -0.001603 4 C -0.001603 -0.041045 0.351922 5.054574 0.388354 -0.032351 5 C -0.000045 0.003961 -0.041045 0.388354 4.770365 0.684997 6 C -0.000001 -0.000045 -0.001603 -0.032351 0.684997 5.007039 7 H 0.365378 -0.024702 0.004904 -0.000103 0.000002 0.000000 8 H 0.368722 -0.035273 -0.012410 0.000191 -0.000008 0.000000 9 H -0.047489 0.367102 -0.056889 -0.002103 0.000030 0.000000 10 H 0.000825 -0.032384 0.363102 -0.043998 0.000499 0.001655 11 H -0.006777 -0.037936 0.367797 -0.038447 -0.002063 0.000082 12 H 0.001655 0.000499 -0.043998 0.363102 -0.032384 0.000825 13 H 0.000082 -0.002063 -0.038447 0.367797 -0.037936 -0.006777 14 H 0.000000 0.000030 -0.002103 -0.056889 0.367102 -0.047489 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365378 16 H 0.000000 -0.000008 0.000191 -0.012410 -0.035273 0.368722 7 8 9 10 11 12 1 C 0.365378 0.368722 -0.047489 0.000825 -0.006777 0.001655 2 C -0.024702 -0.035273 0.367102 -0.032384 -0.037936 0.000499 3 C 0.004904 -0.012410 -0.056889 0.363102 0.367797 -0.043998 4 C -0.000103 0.000191 -0.002103 -0.043998 -0.038447 0.363102 5 C 0.000002 -0.000008 0.000030 0.000499 -0.002063 -0.032384 6 C 0.000000 0.000000 0.000000 0.001655 0.000082 0.000825 7 H 0.568443 -0.043775 -0.008201 -0.000207 0.000054 -0.000051 8 H -0.043775 0.574895 0.006120 0.000154 0.007090 0.000066 9 H -0.008201 0.006120 0.610139 -0.001959 0.005400 -0.000168 10 H -0.000207 0.000154 -0.001959 0.596267 -0.035492 0.006300 11 H 0.000054 0.007090 0.005400 -0.035492 0.597700 -0.004591 12 H -0.000051 0.000066 -0.000168 0.006300 -0.004591 0.596267 13 H 0.000005 0.000020 0.004040 -0.004591 0.005352 -0.035492 14 H 0.000000 0.000000 0.000006 -0.000168 0.004040 -0.001959 15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 -0.000207 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.000154 13 14 15 16 1 C 0.000082 0.000000 0.000000 0.000000 2 C -0.002063 0.000030 0.000002 -0.000008 3 C -0.038447 -0.002103 -0.000103 0.000191 4 C 0.367797 -0.056889 0.004904 -0.012410 5 C -0.037936 0.367102 -0.024702 -0.035273 6 C -0.006777 -0.047489 0.365378 0.368722 7 H 0.000005 0.000000 0.000000 0.000000 8 H 0.000020 0.000000 0.000000 0.000000 9 H 0.004040 0.000006 0.000000 0.000000 10 H -0.004591 -0.000168 -0.000051 0.000066 11 H 0.005352 0.004040 0.000005 0.000020 12 H -0.035492 -0.001959 -0.000207 0.000154 13 H 0.597700 0.005400 0.000054 0.007090 14 H 0.005400 0.610139 -0.008201 0.006120 15 H 0.000054 -0.008201 0.568443 -0.043775 16 H 0.007090 0.006120 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.340432 2 C -0.041853 3 C -0.301896 4 C -0.301896 5 C -0.041853 6 C -0.340432 7 H 0.138252 8 H 0.134207 9 H 0.123974 10 H 0.149982 11 H 0.137767 12 H 0.149982 13 H 0.137767 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 2 C 0.082121 3 C -0.014148 4 C -0.014148 5 C 0.082121 6 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1826 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= -38.3819 YY= -35.7636 ZZ= -40.5729 XY= 0.0855 XZ= 1.1518 YZ= -0.1029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= 0.0855 XZ= 1.1518 YZ= -0.1029 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= -1038.2680 YYYY= -100.1722 ZZZZ= -84.2152 XXXY= 8.1841 XXXZ= 27.9293 YYYX= 0.5182 YYYZ= -0.9530 ZZZX= -0.2322 ZZZY= -2.0447 XXYY= -187.2631 XXZZ= -215.7660 YYZZ= -33.3409 XXYZ= 1.7392 YYXZ= 0.3405 ZZXY= 0.8866 N-N= 2.114885152351D+02 E-N=-9.649436731433D+02 KE= 2.322230670057D+02 Symmetry AG KE= 1.176805691934D+02 Symmetry AU KE= 1.145424978123D+02 1|1|UNPC-CH-LAPTOP-21|FOpt|RB3LYP|6-31G(d)|C6H10|JDP07|10-Dec-2009|0|| # opt b3lyp/6-31g(d) geom=connectivity||Anti Cope Better Optimisaiton Level||0,1|C,-2.9980749378,0.2252026369,-0.1351090809|C,-1.8811240126, -0.4455553246,0.1490992408|C,-0.5593983133,0.1784553778,0.5043958618|C ,0.5593983133,-0.1784554213,-0.5043958618|C,1.8811240126,0.4455552812, -0.1490992408|C,2.9980749378,-0.2252026804,0.1351090809|H,-3.923407238 6,-0.283686632,-0.3920712597|H,-3.0312631753,1.3130601081,-0.117318115 2|H,-1.8964983851,-1.5368232341,0.1163179137|H,-0.2436065831,-0.161061 2696,1.501589202|H,-0.6681888674,1.2694401331,0.5631495514|H,0.2436065 831,0.1610612262,-1.501589202|H,0.6681888674,-1.2694401766,-0.56314955 14|H,1.8964983851,1.5368231906,-0.1163179137|H,3.9234072386,0.28368658 85,0.3920712597|H,3.0312631753,-1.3130601516,0.1173181152||Version=IA3 2W-G09RevA.02|State=1-AG|HF=-234.6117028|RMSD=8.151e-009|RMSF=1.336e-0 05|Dipole=0.,0.,0.|Quadrupole=-0.1058759,1.8407494,-1.7348735,0.063592 3,0.8563201,-0.0765123|PG=CI [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 15:08:46 2009.