Entering Link 1 = C:\G09W\l1.exe PID= 2592. 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 11-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\khaiming_react_Ci _anti2_b3lyp.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- khaiming_react_Ci_anti2_b3lyp ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.53346 -0.53623 -0.17594 H -1.06385 -0.21112 -1.06549 H -1.2544 -0.60592 0.63156 C 0.53346 0.53623 0.17594 H 1.06385 0.21112 1.06549 H 1.2544 0.60592 -0.63156 C -0.10124 1.88348 0.41803 H -0.76259 1.93898 1.26617 C 0.10124 -1.88348 -0.41803 H 0.76259 -1.93898 -1.26617 C -0.08553 -2.94778 0.33344 H -0.73806 -2.93129 1.18715 H 0.40224 -3.881 0.12535 C 0.08553 2.94778 -0.33344 H 0.73806 2.93129 -1.18715 H -0.40224 3.881 -0.12535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 estimate D2E/DX2 ! ! R2 R(1,3) 1.0847 estimate D2E/DX2 ! ! R3 R(1,4) 1.5532 estimate D2E/DX2 ! ! R4 R(1,9) 1.5088 estimate D2E/DX2 ! ! R5 R(4,5) 1.0855 estimate D2E/DX2 ! ! R6 R(4,6) 1.0847 estimate D2E/DX2 ! ! R7 R(4,7) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.3162 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3162 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7304 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3307 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9675 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4056 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9776 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3428 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3307 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4056 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3428 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7304 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9675 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9776 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5122 estimate D2E/DX2 ! ! A14 A(4,7,14) 124.8017 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.6776 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5122 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.8017 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6776 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8247 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8621 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3128 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8247 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.8621 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3128 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -62.8158 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.9566 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 62.8158 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.2275 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -58.9566 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 58.2275 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 55.7852 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -125.2874 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 174.2646 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -6.8081 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -64.2956 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 114.6317 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 64.2956 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -114.6317 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -55.7852 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 125.2874 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -174.2646 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 6.8081 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -1.1601 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 179.0881 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.9541 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.2023 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 1.1601 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -179.0881 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.9541 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.2023 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533462 -0.536233 -0.175942 2 1 0 -1.063852 -0.211124 -1.065488 3 1 0 -1.254398 -0.605923 0.631561 4 6 0 0.533462 0.536233 0.175942 5 1 0 1.063852 0.211124 1.065488 6 1 0 1.254398 0.605923 -0.631561 7 6 0 -0.101240 1.883484 0.418031 8 1 0 -0.762589 1.938981 1.266165 9 6 0 0.101240 -1.883484 -0.418031 10 1 0 0.762589 -1.938981 -1.266165 11 6 0 -0.085527 -2.947779 0.333439 12 1 0 -0.738061 -2.931294 1.187150 13 1 0 0.402238 -3.880998 0.125350 14 6 0 0.085527 2.947779 -0.333439 15 1 0 0.738061 2.931294 -1.187150 16 1 0 -0.402238 3.880998 -0.125350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085497 0.000000 3 H 1.084743 1.752756 0.000000 4 C 1.553168 2.156642 2.169920 0.000000 5 H 2.156642 3.040803 2.496026 1.085497 0.000000 6 H 2.169920 2.496026 3.059103 1.084743 1.752756 7 C 2.528765 2.741320 2.751821 1.508820 2.138558 8 H 2.873823 3.185957 2.668546 2.199100 2.522232 9 C 1.508820 2.138558 2.138121 2.528765 2.741320 10 H 2.199100 2.522232 3.073541 2.873823 3.185957 11 C 2.505129 3.225430 2.634280 3.542074 3.440296 12 H 2.763367 3.546808 2.445942 3.829237 3.624429 13 H 3.486225 4.127407 3.704971 4.419469 4.250536 14 C 3.542074 3.440296 3.918599 2.505129 3.225430 15 H 3.829237 3.624429 4.448540 2.763367 3.546808 16 H 4.419469 4.250536 4.629422 3.486225 4.127407 6 7 8 9 10 6 H 0.000000 7 C 2.138121 0.000000 8 H 3.073541 1.076938 0.000000 9 C 2.751821 3.863942 4.265438 0.000000 10 H 2.668546 4.265438 4.876214 1.076938 0.000000 11 C 3.918599 4.832029 5.020839 1.316173 2.072609 12 H 4.448540 4.917232 4.870978 2.092591 3.042267 13 H 4.629422 5.793824 6.044041 2.091870 2.416111 14 C 2.634280 1.316173 2.072609 4.832029 5.020839 15 H 2.445942 2.092591 3.042267 4.917232 4.870978 16 H 3.704971 2.091870 2.416111 5.793824 6.044041 11 12 13 14 15 11 C 0.000000 12 H 1.074660 0.000000 13 H 1.073365 1.824729 0.000000 14 C 5.935620 6.128131 6.851495 0.000000 15 H 6.128131 6.495088 6.945700 1.074660 0.000000 16 H 6.851495 6.945700 7.807599 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533462 -0.536233 -0.175942 2 1 0 -1.063852 -0.211124 -1.065488 3 1 0 -1.254398 -0.605923 0.631561 4 6 0 0.533462 0.536233 0.175942 5 1 0 1.063852 0.211124 1.065488 6 1 0 1.254398 0.605923 -0.631561 7 6 0 -0.101240 1.883484 0.418031 8 1 0 -0.762589 1.938981 1.266165 9 6 0 0.101240 -1.883484 -0.418031 10 1 0 0.762589 -1.938981 -1.266165 11 6 0 -0.085527 -2.947779 0.333439 12 1 0 -0.738061 -2.931294 1.187150 13 1 0 0.402238 -3.880998 0.125350 14 6 0 0.085527 2.947779 -0.333439 15 1 0 0.738061 2.931294 -1.187150 16 1 0 -0.402238 3.880998 -0.125350 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8988918 1.3639834 1.3467825 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 213.0952419319 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) = -234.609542556 A.U. after 13 cycles Convg = 0.3234D-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 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77126 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15611 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19685 0.20899 0.24090 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48664 0.50986 0.53039 Alpha virt. eigenvalues -- 0.53209 0.54915 0.58113 0.60412 0.60611 Alpha virt. eigenvalues -- 0.65291 0.67148 0.68469 0.69639 0.70097 Alpha virt. eigenvalues -- 0.75212 0.76899 0.79563 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90956 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18453 1.19757 1.31230 1.32480 1.34811 Alpha virt. eigenvalues -- 1.37449 1.47127 1.49150 1.60034 1.61916 Alpha virt. eigenvalues -- 1.68261 1.71883 1.75972 1.84540 1.91072 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02944 Alpha virt. eigenvalues -- 2.10832 2.14556 2.21390 2.25220 2.26396 Alpha virt. eigenvalues -- 2.37027 2.38050 2.43403 2.47897 2.51585 Alpha virt. eigenvalues -- 2.61155 2.64067 2.79169 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94858 4.11923 4.14382 4.19003 4.33378 Alpha virt. eigenvalues -- 4.40026 4.51773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051642 0.364654 0.369327 0.355076 -0.043129 -0.038289 2 H 0.364654 0.592138 -0.035763 -0.043129 0.006383 -0.004708 3 H 0.369327 -0.035763 0.594817 -0.038289 -0.004708 0.005531 4 C 0.355076 -0.043129 -0.038289 5.051642 0.364654 0.369327 5 H -0.043129 0.006383 -0.004708 0.364654 0.592138 -0.035763 6 H -0.038289 -0.004708 0.005531 0.369327 -0.035763 0.594817 7 C -0.043167 0.000367 -0.002154 0.389229 -0.031340 -0.037326 8 H -0.001890 -0.000183 0.003951 -0.057378 -0.002379 0.005548 9 C 0.389229 -0.031340 -0.037326 -0.043167 0.000367 -0.002154 10 H -0.057378 -0.002379 0.005548 -0.001890 -0.000183 0.003951 11 C -0.032600 0.001494 -0.007223 -0.002440 0.002034 0.000078 12 H -0.013611 0.000174 0.007238 0.000233 0.000101 0.000025 13 H 0.005341 -0.000225 0.000047 -0.000113 -0.000066 0.000005 14 C -0.002440 0.002034 0.000078 -0.032600 0.001494 -0.007223 15 H 0.000233 0.000101 0.000025 -0.013611 0.000174 0.007238 16 H -0.000113 -0.000066 0.000005 0.005341 -0.000225 0.000047 7 8 9 10 11 12 1 C -0.043167 -0.001890 0.389229 -0.057378 -0.032600 -0.013611 2 H 0.000367 -0.000183 -0.031340 -0.002379 0.001494 0.000174 3 H -0.002154 0.003951 -0.037326 0.005548 -0.007223 0.007238 4 C 0.389229 -0.057378 -0.043167 -0.001890 -0.002440 0.000233 5 H -0.031340 -0.002379 0.000367 -0.000183 0.002034 0.000101 6 H -0.037326 0.005548 -0.002154 0.003951 0.000078 0.000025 7 C 4.758362 0.368947 0.004243 0.000008 -0.000024 -0.000013 8 H 0.368947 0.610575 0.000008 0.000006 0.000001 0.000000 9 C 0.004243 0.000008 4.758362 0.368947 0.696079 -0.035491 10 H 0.000008 0.000006 0.368947 0.610575 -0.049091 0.006650 11 C -0.000024 0.000001 0.696079 -0.049091 4.993764 0.370525 12 H -0.000013 0.000000 -0.035491 0.006650 0.370525 0.575943 13 H 0.000002 0.000000 -0.024948 -0.008986 0.366699 -0.045744 14 C 0.696079 -0.049091 -0.000024 0.000001 -0.000002 0.000000 15 H -0.035491 0.006650 -0.000013 0.000000 0.000000 0.000000 16 H -0.024948 -0.008986 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005341 -0.002440 0.000233 -0.000113 2 H -0.000225 0.002034 0.000101 -0.000066 3 H 0.000047 0.000078 0.000025 0.000005 4 C -0.000113 -0.032600 -0.013611 0.005341 5 H -0.000066 0.001494 0.000174 -0.000225 6 H 0.000005 -0.007223 0.007238 0.000047 7 C 0.000002 0.696079 -0.035491 -0.024948 8 H 0.000000 -0.049091 0.006650 -0.008986 9 C -0.024948 -0.000024 -0.000013 0.000002 10 H -0.008986 0.000001 0.000000 0.000000 11 C 0.366699 -0.000002 0.000000 0.000000 12 H -0.045744 0.000000 0.000000 0.000000 13 H 0.570558 0.000000 0.000000 0.000000 14 C 0.000000 4.993764 0.370525 0.366699 15 H 0.000000 0.370525 0.575943 -0.045744 16 H 0.000000 0.366699 -0.045744 0.570558 Mulliken atomic charges: 1 1 C -0.302885 2 H 0.150446 3 H 0.138893 4 C -0.302885 5 H 0.150446 6 H 0.138893 7 C -0.042774 8 H 0.124220 9 C -0.042774 10 H 0.124220 11 C -0.339296 12 H 0.133969 13 H 0.137427 14 C -0.339296 15 H 0.133969 16 H 0.137427 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013545 4 C -0.013545 7 C 0.081446 9 C 0.081446 11 C -0.067901 14 C -0.067901 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1269 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= -38.8686 YY= -38.4156 ZZ= -37.1094 XY= -1.0689 XZ= -2.2028 YZ= -0.5617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7374 YY= -0.2844 ZZ= 1.0218 XY= -1.0689 XZ= -2.2028 YZ= -0.5617 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= -96.3447 YYYY= -1012.6478 ZZZZ= -96.7719 XXXY= -11.5071 XXXZ= 3.8590 YYYX= -36.3184 YYYZ= -0.8154 ZZZX= 2.9265 ZZZY= 10.9077 XXYY= -199.4510 XXZZ= -29.8179 YYZZ= -193.2844 XXYZ= 3.2310 YYXZ= -12.9051 ZZXY= -2.5489 N-N= 2.130952419319D+02 E-N=-9.683909772011D+02 KE= 2.325010959640D+02 Symmetry AG KE= 1.178142380741D+02 Symmetry AU KE= 1.146868578899D+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 0.015103001 -0.003835572 0.001009453 2 1 -0.004827240 0.002786547 -0.006504704 3 1 -0.006093353 -0.000693718 0.005602200 4 6 -0.015103001 0.003835572 -0.001009453 5 1 0.004827240 -0.002786547 0.006504704 6 1 0.006093353 0.000693718 -0.005602200 7 6 0.006151869 -0.019023271 0.003544548 8 1 -0.006507346 0.000747575 0.007877656 9 6 -0.006151869 0.019023271 -0.003544548 10 1 0.006507346 -0.000747575 -0.007877656 11 6 -0.000852125 -0.010204587 0.005761036 12 1 -0.006121038 0.000233383 0.007902763 13 1 0.004516468 -0.008827150 -0.001727343 14 6 0.000852125 0.010204587 -0.005761036 15 1 0.006121038 -0.000233383 -0.007902763 16 1 -0.004516468 0.008827150 0.001727343 ------------------------------------------------------------------- Cartesian Forces: Max 0.019023271 RMS 0.007196022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022355626 RMS 0.005329815 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62895 0.628951000.000001000.000001000.00000 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=-4.26635971D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02369556 RMS(Int)= 0.00008994 Iteration 2 RMS(Cart)= 0.00009268 RMS(Int)= 0.00001688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001688 ClnCor: largest displacement from symmetrization is 2.40D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05129 0.00852 0.00000 0.02384 0.02384 2.07513 R2 2.04987 0.00826 0.00000 0.02304 0.02304 2.07291 R3 2.93506 -0.00001 0.00000 -0.00004 -0.00004 2.93502 R4 2.85126 -0.00049 0.00000 -0.00154 -0.00154 2.84972 R5 2.05129 0.00852 0.00000 0.02384 0.02384 2.07513 R6 2.04987 0.00826 0.00000 0.02304 0.02304 2.07291 R7 2.85126 -0.00049 0.00000 -0.00154 -0.00154 2.84972 R8 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R9 2.48721 0.02236 0.00000 0.03531 0.03531 2.52251 R10 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R11 2.48721 0.02236 0.00000 0.03531 0.03531 2.52251 R12 2.03081 0.00999 0.00000 0.02695 0.02695 2.05777 R13 2.02837 0.01006 0.00000 0.02703 0.02703 2.05540 R14 2.03081 0.00999 0.00000 0.02695 0.02695 2.05777 R15 2.02837 0.01006 0.00000 0.02703 0.02703 2.05540 A1 1.88025 -0.00008 0.00000 -0.00984 -0.00985 1.87040 A2 1.89073 -0.00104 0.00000 -0.00466 -0.00468 1.88604 A3 1.91929 -0.00056 0.00000 -0.00058 -0.00059 1.91871 A4 1.90949 -0.00026 0.00000 0.00214 0.00212 1.91160 A5 1.91947 -0.00118 0.00000 -0.00423 -0.00430 1.91517 A6 1.94330 0.00304 0.00000 0.01633 0.01629 1.95959 A7 1.89073 -0.00104 0.00000 -0.00466 -0.00468 1.88604 A8 1.90949 -0.00026 0.00000 0.00214 0.00212 1.91160 A9 1.94330 0.00304 0.00000 0.01633 0.01629 1.95959 A10 1.88025 -0.00008 0.00000 -0.00984 -0.00985 1.87040 A11 1.91929 -0.00056 0.00000 -0.00058 -0.00059 1.91871 A12 1.91947 -0.00118 0.00000 -0.00423 -0.00430 1.91517 A13 2.01607 -0.00050 0.00000 -0.00175 -0.00175 2.01432 A14 2.17820 0.00157 0.00000 0.00699 0.00698 2.18518 A15 2.08877 -0.00107 0.00000 -0.00527 -0.00527 2.08349 A16 2.01607 -0.00050 0.00000 -0.00175 -0.00175 2.01432 A17 2.17820 0.00157 0.00000 0.00699 0.00698 2.18518 A18 2.08877 -0.00107 0.00000 -0.00527 -0.00527 2.08349 A19 2.12624 -0.00028 0.00000 -0.00170 -0.00170 2.12454 A20 2.12689 0.00037 0.00000 0.00226 0.00226 2.12915 A21 2.03004 -0.00009 0.00000 -0.00055 -0.00055 2.02949 A22 2.12624 -0.00028 0.00000 -0.00170 -0.00170 2.12454 A23 2.12689 0.00037 0.00000 0.00226 0.00226 2.12915 A24 2.03004 -0.00009 0.00000 -0.00055 -0.00055 2.02949 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09634 -0.00083 0.00000 -0.01322 -0.01324 -1.10958 D3 1.02899 -0.00051 0.00000 -0.00638 -0.00636 1.02263 D4 1.09634 0.00083 0.00000 0.01322 0.01324 1.10958 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01626 0.00033 0.00000 0.00684 0.00688 -1.00938 D7 -1.02899 0.00051 0.00000 0.00638 0.00636 -1.02263 D8 1.01626 -0.00033 0.00000 -0.00684 -0.00688 1.00938 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97364 0.00063 0.00000 0.01897 0.01898 0.99261 D11 -2.18668 0.00058 0.00000 0.01662 0.01662 -2.17005 D12 3.04149 -0.00054 0.00000 0.00396 0.00398 3.04547 D13 -0.11882 -0.00059 0.00000 0.00161 0.00162 -0.11720 D14 -1.12217 0.00035 0.00000 0.01465 0.01463 -1.10754 D15 2.00070 0.00029 0.00000 0.01230 0.01228 2.01298 D16 1.12217 -0.00035 0.00000 -0.01465 -0.01463 1.10754 D17 -2.00070 -0.00029 0.00000 -0.01230 -0.01228 -2.01298 D18 -0.97364 -0.00063 0.00000 -0.01897 -0.01898 -0.99261 D19 2.18668 -0.00058 0.00000 -0.01662 -0.01662 2.17005 D20 -3.04149 0.00054 0.00000 -0.00396 -0.00398 -3.04547 D21 0.11882 0.00059 0.00000 -0.00161 -0.00162 0.11720 D22 -0.02025 -0.00006 0.00000 -0.00223 -0.00223 -0.02248 D23 3.12568 -0.00008 0.00000 -0.00273 -0.00273 3.12295 D24 3.14079 -0.00001 0.00000 0.00016 0.00016 3.14096 D25 0.00353 -0.00003 0.00000 -0.00033 -0.00033 0.00320 D26 0.02025 0.00006 0.00000 0.00223 0.00223 0.02248 D27 -3.12568 0.00008 0.00000 0.00273 0.00273 -3.12295 D28 -3.14079 0.00001 0.00000 -0.00016 -0.00016 -3.14096 D29 -0.00353 0.00003 0.00000 0.00033 0.00033 -0.00320 Item Value Threshold Converged? Maximum Force 0.022356 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.079119 0.001800 NO RMS Displacement 0.023659 0.001200 NO Predicted change in Energy=-2.160488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527207 -0.543710 -0.171753 2 1 0 -1.073153 -0.217806 -1.067060 3 1 0 -1.257189 -0.617167 0.643724 4 6 0 0.527207 0.543710 0.171753 5 1 0 1.073153 0.217806 1.067060 6 1 0 1.257189 0.617167 -0.643724 7 6 0 -0.101323 1.892651 0.415468 8 1 0 -0.775802 1.947314 1.272109 9 6 0 0.101323 -1.892651 -0.415468 10 1 0 0.775802 -1.947314 -1.272109 11 6 0 -0.090296 -2.978177 0.337364 12 1 0 -0.754783 -2.966816 1.199966 13 1 0 0.404224 -3.922865 0.122802 14 6 0 0.090296 2.978177 -0.337364 15 1 0 0.754783 2.966816 -1.199966 16 1 0 -0.404224 3.922865 -0.122802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098110 0.000000 3 H 1.096938 1.766392 0.000000 4 C 1.553148 2.162341 2.180473 0.000000 5 H 2.162341 3.057918 2.511352 1.098110 0.000000 6 H 2.180473 2.511352 3.082726 1.096938 1.766392 7 C 2.542058 2.756151 2.772600 1.508008 2.146875 8 H 2.889937 3.201230 2.683870 2.208782 2.540055 9 C 1.508008 2.146875 2.143432 2.542058 2.756151 10 H 2.208782 2.540055 3.093987 2.889937 3.201230 11 C 2.525217 3.249317 2.651389 3.579445 3.478559 12 H 2.793715 3.577404 2.466306 3.876146 3.674347 13 H 3.517530 4.162437 3.736214 4.468536 4.299331 14 C 3.579445 3.478559 3.962922 2.525217 3.249317 15 H 3.876146 3.674347 4.504681 2.793715 3.577404 16 H 4.468536 4.299331 4.682628 3.517530 4.162437 6 7 8 9 10 6 H 0.000000 7 C 2.143432 0.000000 8 H 3.093987 1.091670 0.000000 9 C 2.772600 3.880725 4.285159 0.000000 10 H 2.683870 4.285159 4.903941 1.091670 0.000000 11 C 3.962922 4.871466 5.060051 1.334856 2.098382 12 H 4.504681 4.965568 4.914704 2.120465 3.081108 13 H 4.682628 5.844781 6.096915 2.122087 2.446763 14 C 2.651389 1.334856 2.098382 4.871466 5.060051 15 H 2.466306 2.120465 3.081108 4.965568 4.914704 16 H 3.736214 2.122087 2.446763 5.844781 6.096915 11 12 13 14 15 11 C 0.000000 12 H 1.088923 0.000000 13 H 1.087669 1.848678 0.000000 14 C 5.997168 6.198425 6.923488 0.000000 15 H 6.198425 6.576202 7.024266 1.088923 0.000000 16 H 6.923488 7.024266 7.891096 1.087669 1.848678 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527207 -0.543710 -0.171753 2 1 0 -1.073153 -0.217806 -1.067060 3 1 0 -1.257189 -0.617167 0.643724 4 6 0 0.527207 0.543710 0.171753 5 1 0 1.073153 0.217806 1.067060 6 1 0 1.257189 0.617167 -0.643724 7 6 0 -0.101323 1.892651 0.415468 8 1 0 -0.775802 1.947314 1.272109 9 6 0 0.101323 -1.892651 -0.415468 10 1 0 0.775802 -1.947314 -1.272109 11 6 0 -0.090296 -2.978177 0.337364 12 1 0 -0.754783 -2.966816 1.199966 13 1 0 0.404224 -3.922865 0.122802 14 6 0 0.090296 2.978177 -0.337364 15 1 0 0.754783 2.966816 -1.199966 16 1 0 -0.404224 3.922865 -0.122802 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8627866 1.3408533 1.3227331 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 211.4181831513 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) = -234.611609030 A.U. after 11 cycles Convg = 0.3671D-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 0.003444894 -0.001053043 0.000498975 2 1 -0.000794246 -0.000049953 -0.000248061 3 1 -0.000575094 0.000190988 0.000117330 4 6 -0.003444894 0.001053043 -0.000498975 5 1 0.000794246 0.000049953 0.000248061 6 1 0.000575094 -0.000190988 -0.000117330 7 6 0.001345821 -0.000978058 -0.001188162 8 1 -0.000283930 0.000660717 -0.000253419 9 6 -0.001345821 0.000978058 0.001188162 10 1 0.000283930 -0.000660717 0.000253419 11 6 0.000397670 0.000516185 -0.000929980 12 1 0.000150425 0.000345138 -0.000250052 13 1 -0.000221817 0.000532014 -0.000224605 14 6 -0.000397670 -0.000516185 0.000929980 15 1 -0.000150425 -0.000345138 0.000250052 16 1 0.000221817 -0.000532014 0.000224605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003444894 RMS 0.000934041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001980276 RMS 0.000583411 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3865D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04089 Eigenvalues --- 0.04090 0.05358 0.05418 0.09240 0.09252 Eigenvalues --- 0.12787 0.12803 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21827 0.21956 Eigenvalues --- 0.22001 0.22007 0.27280 0.30879 0.31469 Eigenvalues --- 0.34862 0.35338 0.35396 0.35427 0.36367 Eigenvalues --- 0.36372 0.36647 0.36698 0.36808 0.37737 Eigenvalues --- 0.62895 0.671361000.000001000.000001000.00000 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=-1.02062787D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01709. Iteration 1 RMS(Cart)= 0.00929035 RMS(Int)= 0.00003726 Iteration 2 RMS(Cart)= 0.00005105 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 8.26D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07513 0.00058 -0.00041 0.00253 0.00212 2.07725 R2 2.07291 0.00046 -0.00039 0.00214 0.00174 2.07465 R3 2.93502 -0.00156 0.00000 -0.00559 -0.00559 2.92943 R4 2.84972 -0.00184 0.00003 -0.00579 -0.00576 2.84396 R5 2.07513 0.00058 -0.00041 0.00253 0.00212 2.07725 R6 2.07291 0.00046 -0.00039 0.00214 0.00174 2.07465 R7 2.84972 -0.00184 0.00003 -0.00579 -0.00576 2.84396 R8 2.06296 0.00001 -0.00048 0.00109 0.00061 2.06357 R9 2.52251 -0.00198 -0.00060 -0.00175 -0.00235 2.52016 R10 2.06296 0.00001 -0.00048 0.00109 0.00061 2.06357 R11 2.52251 -0.00198 -0.00060 -0.00175 -0.00235 2.52016 R12 2.05777 -0.00029 -0.00046 0.00024 -0.00022 2.05755 R13 2.05540 -0.00052 -0.00046 -0.00035 -0.00082 2.05458 R14 2.05777 -0.00029 -0.00046 0.00024 -0.00022 2.05755 R15 2.05540 -0.00052 -0.00046 -0.00035 -0.00082 2.05458 A1 1.87040 -0.00025 0.00017 -0.00555 -0.00538 1.86502 A2 1.88604 0.00013 0.00008 0.00127 0.00135 1.88740 A3 1.91871 -0.00023 0.00001 -0.00123 -0.00122 1.91748 A4 1.91160 -0.00008 -0.00004 0.00046 0.00042 1.91202 A5 1.91517 0.00001 0.00007 0.00108 0.00115 1.91632 A6 1.95959 0.00039 -0.00028 0.00353 0.00325 1.96284 A7 1.88604 0.00013 0.00008 0.00127 0.00135 1.88740 A8 1.91160 -0.00008 -0.00004 0.00046 0.00042 1.91202 A9 1.95959 0.00039 -0.00028 0.00353 0.00325 1.96284 A10 1.87040 -0.00025 0.00017 -0.00555 -0.00538 1.86502 A11 1.91871 -0.00023 0.00001 -0.00123 -0.00122 1.91748 A12 1.91517 0.00001 0.00007 0.00108 0.00115 1.91632 A13 2.01432 0.00076 0.00003 0.00463 0.00466 2.01897 A14 2.18518 -0.00001 -0.00012 0.00023 0.00011 2.18529 A15 2.08349 -0.00075 0.00009 -0.00480 -0.00471 2.07879 A16 2.01432 0.00076 0.00003 0.00463 0.00466 2.01897 A17 2.18518 -0.00001 -0.00012 0.00023 0.00011 2.18529 A18 2.08349 -0.00075 0.00009 -0.00480 -0.00471 2.07879 A19 2.12454 -0.00026 0.00003 -0.00168 -0.00165 2.12289 A20 2.12915 -0.00018 -0.00004 -0.00103 -0.00107 2.12808 A21 2.02949 0.00044 0.00001 0.00270 0.00271 2.03219 A22 2.12454 -0.00026 0.00003 -0.00168 -0.00165 2.12289 A23 2.12915 -0.00018 -0.00004 -0.00103 -0.00107 2.12808 A24 2.02949 0.00044 0.00001 0.00270 0.00271 2.03219 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.10958 -0.00027 0.00023 -0.00565 -0.00543 -1.11500 D3 1.02263 -0.00005 0.00011 -0.00156 -0.00145 1.02117 D4 1.10958 0.00027 -0.00023 0.00565 0.00543 1.11500 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00938 0.00022 -0.00012 0.00409 0.00397 -1.00541 D7 -1.02263 0.00005 -0.00011 0.00156 0.00145 -1.02117 D8 1.00938 -0.00022 0.00012 -0.00409 -0.00397 1.00541 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.99261 0.00031 -0.00032 0.01817 0.01784 1.01046 D11 -2.17005 0.00037 -0.00028 0.02163 0.02134 -2.14871 D12 3.04547 -0.00012 -0.00007 0.01132 0.01125 3.05672 D13 -0.11720 -0.00006 -0.00003 0.01478 0.01475 -0.10245 D14 -1.10754 0.00005 -0.00025 0.01507 0.01482 -1.09272 D15 2.01298 0.00011 -0.00021 0.01852 0.01832 2.03130 D16 1.10754 -0.00005 0.00025 -0.01507 -0.01482 1.09272 D17 -2.01298 -0.00011 0.00021 -0.01852 -0.01832 -2.03130 D18 -0.99261 -0.00031 0.00032 -0.01817 -0.01784 -1.01046 D19 2.17005 -0.00037 0.00028 -0.02163 -0.02134 2.14871 D20 -3.04547 0.00012 0.00007 -0.01132 -0.01125 -3.05672 D21 0.11720 0.00006 0.00003 -0.01478 -0.01475 0.10245 D22 -0.02248 0.00009 0.00004 0.00332 0.00336 -0.01912 D23 3.12295 0.00018 0.00005 0.00609 0.00613 3.12908 D24 3.14096 0.00001 0.00000 -0.00036 -0.00036 3.14059 D25 0.00320 0.00010 0.00001 0.00240 0.00241 0.00561 D26 0.02248 -0.00009 -0.00004 -0.00332 -0.00336 0.01912 D27 -3.12295 -0.00018 -0.00005 -0.00609 -0.00613 -3.12908 D28 -3.14096 -0.00001 0.00000 0.00036 0.00036 -3.14059 D29 -0.00320 -0.00010 -0.00001 -0.00240 -0.00241 -0.00561 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.018997 0.001800 NO RMS Displacement 0.009291 0.001200 NO Predicted change in Energy=-5.256782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524028 -0.546464 -0.165963 2 1 0 -1.080517 -0.227164 -1.058530 3 1 0 -1.251097 -0.619190 0.653413 4 6 0 0.524028 0.546464 0.165963 5 1 0 1.080517 0.227164 1.058530 6 1 0 1.251097 0.619190 -0.653413 7 6 0 -0.105375 1.891563 0.409803 8 1 0 -0.785756 1.948125 1.262056 9 6 0 0.105375 -1.891563 -0.409803 10 1 0 0.785756 -1.948125 -1.262056 11 6 0 -0.092542 -2.979564 0.335583 12 1 0 -0.762484 -2.969678 1.193826 13 1 0 0.399940 -3.923857 0.116818 14 6 0 0.092542 2.979564 -0.335583 15 1 0 0.762484 2.969678 -1.193826 16 1 0 -0.399940 3.923857 -0.116818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099231 0.000000 3 H 1.097860 1.764521 0.000000 4 C 1.550189 2.161585 2.178859 0.000000 5 H 2.161585 3.059155 2.513336 1.099231 0.000000 6 H 2.178859 2.513336 3.082590 1.097860 1.764521 7 C 2.539833 2.756068 2.770543 1.504958 2.144157 8 H 2.886298 3.194353 2.679197 2.209436 2.546783 9 C 1.504958 2.144157 2.142283 2.539833 2.756068 10 H 2.209436 2.546783 3.095782 2.886298 3.194353 11 C 2.521449 3.239653 2.648516 3.583546 3.490248 12 H 2.788880 3.563093 2.460810 3.882637 3.692527 13 H 3.512900 4.151955 3.732919 4.472312 4.310567 14 C 3.583546 3.490248 3.966675 2.521449 3.239653 15 H 3.882637 3.692527 4.510740 2.788880 3.563093 16 H 4.472312 4.310567 4.685829 3.512900 4.151955 6 7 8 9 10 6 H 0.000000 7 C 2.142283 0.000000 8 H 3.095782 1.091996 0.000000 9 C 2.770543 3.876624 4.281639 0.000000 10 H 2.679197 4.281639 4.901180 1.091996 0.000000 11 C 3.966675 4.871710 5.061721 1.333611 2.094690 12 H 4.510740 4.967711 4.918332 2.118285 3.077657 13 H 4.685829 5.844681 6.098985 2.119980 2.440013 14 C 2.648516 1.333611 2.094690 4.871710 5.061721 15 H 2.460810 2.118285 3.077657 4.967711 4.918332 16 H 3.732919 2.119980 2.440013 5.844681 6.098985 11 12 13 14 15 11 C 0.000000 12 H 1.088806 0.000000 13 H 1.087237 1.849765 0.000000 14 C 5.999661 6.201907 6.925055 0.000000 15 H 6.201907 6.580452 7.026382 1.088806 0.000000 16 H 6.925055 7.026382 7.891831 1.087237 1.849765 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524028 -0.546464 -0.165963 2 1 0 -1.080517 -0.227164 -1.058530 3 1 0 -1.251097 -0.619190 0.653413 4 6 0 0.524028 0.546464 0.165963 5 1 0 1.080517 0.227164 1.058530 6 1 0 1.251097 0.619190 -0.653413 7 6 0 -0.105375 1.891563 0.409803 8 1 0 -0.785756 1.948125 1.262056 9 6 0 0.105375 -1.891563 -0.409803 10 1 0 0.785756 -1.948125 -1.262056 11 6 0 -0.092542 -2.979564 0.335583 12 1 0 -0.762484 -2.969678 1.193826 13 1 0 0.399940 -3.923857 0.116818 14 6 0 0.092542 2.979564 -0.335583 15 1 0 0.762484 2.969678 -1.193826 16 1 0 -0.399940 3.923857 -0.116818 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0098850 1.3408933 1.3219769 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 211.5649747052 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) 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) = -234.611679197 A.U. after 8 cycles Convg = 0.9754D-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 0.001118878 -0.000108922 0.000172219 2 1 -0.000277059 -0.000050063 0.000027981 3 1 -0.000060523 0.000022089 -0.000069788 4 6 -0.001118878 0.000108922 -0.000172219 5 1 0.000277059 0.000050063 -0.000027981 6 1 0.000060523 -0.000022089 0.000069788 7 6 0.000314478 -0.000272129 -0.000117461 8 1 -0.000058303 0.000107733 -0.000232879 9 6 -0.000314478 0.000272129 0.000117461 10 1 0.000058303 -0.000107733 0.000232879 11 6 -0.000070700 -0.000272287 -0.000116548 12 1 0.000165577 0.000069475 -0.000117964 13 1 -0.000108808 0.000239374 -0.000019268 14 6 0.000070700 0.000272287 0.000116548 15 1 -0.000165577 -0.000069475 0.000117964 16 1 0.000108808 -0.000239374 0.000019268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118878 RMS 0.000277403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000438106 RMS 0.000144650 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= -7.02D-05 DEPred=-5.26D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 6.23D-02 DXNew= 5.6953D-01 1.8677D-01 Trust test= 1.33D+00 RLast= 6.23D-02 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00230 0.00461 0.00649 0.01703 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03220 0.04058 Eigenvalues --- 0.04059 0.04999 0.05405 0.09163 0.09293 Eigenvalues --- 0.12814 0.12873 0.15633 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21257 0.21948 Eigenvalues --- 0.22000 0.22042 0.27084 0.31469 0.32014 Eigenvalues --- 0.35063 0.35338 0.35427 0.35503 0.36367 Eigenvalues --- 0.36436 0.36647 0.36715 0.36808 0.37369 Eigenvalues --- 0.62895 0.681321000.000001000.000001000.00000 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=-5.01066549D-06. DIIS coeffs: 1.53378 -0.53378 Iteration 1 RMS(Cart)= 0.01234595 RMS(Int)= 0.00005405 Iteration 2 RMS(Cart)= 0.00007632 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07725 0.00010 0.00113 -0.00004 0.00109 2.07834 R2 2.07465 -0.00002 0.00093 -0.00043 0.00050 2.07515 R3 2.92943 -0.00044 -0.00298 -0.00038 -0.00337 2.92607 R4 2.84396 -0.00030 -0.00308 0.00065 -0.00242 2.84153 R5 2.07725 0.00010 0.00113 -0.00004 0.00109 2.07834 R6 2.07465 -0.00002 0.00093 -0.00043 0.00050 2.07515 R7 2.84396 -0.00030 -0.00308 0.00065 -0.00242 2.84153 R8 2.06357 -0.00014 0.00033 -0.00046 -0.00013 2.06344 R9 2.52016 -0.00018 -0.00126 0.00089 -0.00037 2.51979 R10 2.06357 -0.00014 0.00033 -0.00046 -0.00013 2.06344 R11 2.52016 -0.00018 -0.00126 0.00089 -0.00037 2.51979 R12 2.05755 -0.00020 -0.00012 -0.00042 -0.00054 2.05701 R13 2.05458 -0.00025 -0.00044 -0.00041 -0.00085 2.05373 R14 2.05755 -0.00020 -0.00012 -0.00042 -0.00054 2.05701 R15 2.05458 -0.00025 -0.00044 -0.00041 -0.00085 2.05373 A1 1.86502 -0.00007 -0.00287 -0.00132 -0.00420 1.86082 A2 1.88740 -0.00003 0.00072 -0.00016 0.00057 1.88796 A3 1.91748 -0.00011 -0.00065 -0.00014 -0.00080 1.91669 A4 1.91202 -0.00003 0.00022 0.00036 0.00058 1.91260 A5 1.91632 -0.00012 0.00061 -0.00106 -0.00046 1.91586 A6 1.96284 0.00034 0.00174 0.00216 0.00389 1.96673 A7 1.88740 -0.00003 0.00072 -0.00016 0.00057 1.88796 A8 1.91202 -0.00003 0.00022 0.00036 0.00058 1.91260 A9 1.96284 0.00034 0.00174 0.00216 0.00389 1.96673 A10 1.86502 -0.00007 -0.00287 -0.00132 -0.00420 1.86082 A11 1.91748 -0.00011 -0.00065 -0.00014 -0.00080 1.91669 A12 1.91632 -0.00012 0.00061 -0.00106 -0.00046 1.91586 A13 2.01897 0.00009 0.00249 -0.00070 0.00179 2.02076 A14 2.18529 0.00015 0.00006 0.00108 0.00113 2.18643 A15 2.07879 -0.00024 -0.00251 -0.00038 -0.00289 2.07590 A16 2.01897 0.00009 0.00249 -0.00070 0.00179 2.02076 A17 2.18529 0.00015 0.00006 0.00108 0.00113 2.18643 A18 2.07879 -0.00024 -0.00251 -0.00038 -0.00289 2.07590 A19 2.12289 -0.00002 -0.00088 0.00038 -0.00051 2.12239 A20 2.12808 -0.00006 -0.00057 -0.00017 -0.00074 2.12734 A21 2.03219 0.00009 0.00144 -0.00020 0.00125 2.03344 A22 2.12289 -0.00002 -0.00088 0.00038 -0.00051 2.12239 A23 2.12808 -0.00006 -0.00057 -0.00017 -0.00074 2.12734 A24 2.03219 0.00009 0.00144 -0.00020 0.00125 2.03344 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11500 -0.00011 -0.00290 -0.00147 -0.00437 -1.11937 D3 1.02117 -0.00005 -0.00078 -0.00110 -0.00188 1.01930 D4 1.11500 0.00011 0.00290 0.00147 0.00437 1.11937 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00541 0.00006 0.00212 0.00037 0.00249 -1.00292 D7 -1.02117 0.00005 0.00078 0.00110 0.00188 -1.01930 D8 1.00541 -0.00006 -0.00212 -0.00037 -0.00249 1.00292 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01046 0.00018 0.00953 0.01436 0.02388 1.03434 D11 -2.14871 0.00020 0.01139 0.01463 0.02602 -2.12269 D12 3.05672 -0.00003 0.00601 0.01204 0.01804 3.07476 D13 -0.10245 -0.00002 0.00787 0.01231 0.02019 -0.08226 D14 -1.09272 0.00008 0.00791 0.01322 0.02113 -1.07158 D15 2.03130 0.00009 0.00978 0.01349 0.02327 2.05458 D16 1.09272 -0.00008 -0.00791 -0.01322 -0.02113 1.07158 D17 -2.03130 -0.00009 -0.00978 -0.01349 -0.02327 -2.05458 D18 -1.01046 -0.00018 -0.00953 -0.01436 -0.02388 -1.03434 D19 2.14871 -0.00020 -0.01139 -0.01463 -0.02602 2.12269 D20 -3.05672 0.00003 -0.00601 -0.01204 -0.01804 -3.07476 D21 0.10245 0.00002 -0.00787 -0.01231 -0.02019 0.08226 D22 -0.01912 0.00007 0.00179 0.00242 0.00420 -0.01492 D23 3.12908 0.00004 0.00327 -0.00004 0.00323 3.13231 D24 3.14059 0.00005 -0.00019 0.00214 0.00195 -3.14064 D25 0.00561 0.00002 0.00129 -0.00031 0.00098 0.00659 D26 0.01912 -0.00007 -0.00179 -0.00242 -0.00420 0.01492 D27 -3.12908 -0.00004 -0.00327 0.00004 -0.00323 -3.13231 D28 -3.14059 -0.00005 0.00019 -0.00214 -0.00195 3.14064 D29 -0.00561 -0.00002 -0.00129 0.00031 -0.00098 -0.00659 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.025641 0.001800 NO RMS Displacement 0.012337 0.001200 NO Predicted change in Energy=-1.841718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521155 -0.550087 -0.158724 2 1 0 -1.089521 -0.238039 -1.047075 3 1 0 -1.242491 -0.622710 0.666063 4 6 0 0.521155 0.550087 0.158724 5 1 0 1.089521 0.238039 1.047075 6 1 0 1.242491 0.622710 -0.666063 7 6 0 -0.109341 1.893204 0.402761 8 1 0 -0.797850 1.948025 1.248487 9 6 0 0.109341 -1.893204 -0.402761 10 1 0 0.797850 -1.948025 -1.248487 11 6 0 -0.096795 -2.985770 0.333311 12 1 0 -0.773043 -2.979718 1.186265 13 1 0 0.395834 -3.928772 0.111559 14 6 0 0.096795 2.985770 -0.333311 15 1 0 0.773043 2.979718 -1.186265 16 1 0 -0.395834 3.928772 -0.111559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099810 0.000000 3 H 1.098123 1.762446 0.000000 4 C 1.548408 2.160873 2.177910 0.000000 5 H 2.160873 3.059467 2.514824 1.099810 0.000000 6 H 2.177910 2.514824 3.082332 1.098123 1.762446 7 C 2.540576 2.757712 2.771855 1.503676 2.142890 8 H 2.880516 3.183325 2.673127 2.209432 2.554758 9 C 1.503676 2.142890 2.141025 2.540576 2.757712 10 H 2.209432 2.554758 3.095958 2.880516 3.183325 11 C 2.520859 3.231253 2.647148 3.593693 3.508526 12 H 2.788467 3.550320 2.458959 3.897476 3.720549 13 H 3.511329 4.143696 3.731169 4.480860 4.326512 14 C 3.593693 3.508526 3.976628 2.520859 3.231253 15 H 3.897476 3.720549 4.524488 2.788467 3.550320 16 H 4.480860 4.326512 4.694413 3.511329 4.143696 6 7 8 9 10 6 H 0.000000 7 C 2.141025 0.000000 8 H 3.095958 1.091926 0.000000 9 C 2.771855 3.877315 4.278394 0.000000 10 H 2.673127 4.278394 4.894931 1.091926 0.000000 11 C 3.976628 4.879484 5.066692 1.333415 2.092699 12 H 4.524488 4.979935 4.928199 2.117574 3.075730 13 H 4.694413 5.851102 6.103624 2.118995 2.436123 14 C 2.647148 1.333415 2.092699 4.879484 5.066692 15 H 2.458959 2.117574 3.075730 4.979935 4.928199 16 H 3.731169 2.118995 2.436123 5.851102 6.103624 11 12 13 14 15 11 C 0.000000 12 H 1.088521 0.000000 13 H 1.086788 1.849857 0.000000 14 C 6.011752 6.217136 6.935288 0.000000 15 H 6.217136 6.598043 7.039451 1.088521 0.000000 16 H 6.935288 7.039451 7.900475 1.086788 1.849857 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521155 -0.550087 -0.158724 2 1 0 -1.089521 -0.238039 -1.047075 3 1 0 -1.242491 -0.622710 0.666063 4 6 0 0.521155 0.550087 0.158724 5 1 0 1.089521 0.238039 1.047075 6 1 0 1.242491 0.622710 -0.666063 7 6 0 -0.109341 1.893204 0.402761 8 1 0 -0.797850 1.948025 1.248487 9 6 0 0.109341 -1.893204 -0.402761 10 1 0 0.797850 -1.948025 -1.248487 11 6 0 -0.096795 -2.985770 0.333311 12 1 0 -0.773043 -2.979718 1.186265 13 1 0 0.395834 -3.928772 0.111559 14 6 0 0.096795 2.985770 -0.333311 15 1 0 0.773043 2.979718 -1.186265 16 1 0 -0.395834 3.928772 -0.111559 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1869130 1.3371661 1.3173415 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 211.5428374709 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) = -234.611700814 A.U. after 9 cycles Convg = 0.3625D-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 -0.000381715 0.000346564 0.000018414 2 1 0.000039253 -0.000070604 0.000036875 3 1 0.000121291 -0.000021042 -0.000000889 4 6 0.000381715 -0.000346564 -0.000018414 5 1 -0.000039253 0.000070604 -0.000036875 6 1 -0.000121291 0.000021042 0.000000889 7 6 -0.000278533 0.000225816 0.000105905 8 1 0.000007470 -0.000122899 -0.000035415 9 6 0.000278533 -0.000225816 -0.000105905 10 1 -0.000007470 0.000122899 0.000035415 11 6 -0.000153366 -0.000021896 0.000088362 12 1 0.000031090 -0.000051138 0.000027201 13 1 -0.000015600 -0.000040417 -0.000002038 14 6 0.000153366 0.000021896 -0.000088362 15 1 -0.000031090 0.000051138 -0.000027201 16 1 0.000015600 0.000040417 0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381715 RMS 0.000141922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248865 RMS 0.000068937 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= -2.16D-05 DEPred=-1.84D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.87D-02 DXNew= 5.6953D-01 2.3599D-01 Trust test= 1.17D+00 RLast= 7.87D-02 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00230 0.00315 0.00649 0.01693 0.01704 Eigenvalues --- 0.03129 0.03198 0.03198 0.03222 0.04026 Eigenvalues --- 0.04029 0.05393 0.05442 0.09194 0.09337 Eigenvalues --- 0.12844 0.12901 0.15951 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16924 0.21810 0.21943 Eigenvalues --- 0.22000 0.22042 0.27150 0.31469 0.33754 Eigenvalues --- 0.35278 0.35338 0.35427 0.35899 0.36367 Eigenvalues --- 0.36541 0.36647 0.36775 0.36808 0.37470 Eigenvalues --- 0.62895 0.696441000.000001000.000001000.00000 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=-8.07065376D-07. DIIS coeffs: 1.37608 -0.51694 0.14086 Iteration 1 RMS(Cart)= 0.00648064 RMS(Int)= 0.00001407 Iteration 2 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 9.01D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07834 -0.00007 0.00011 -0.00003 0.00008 2.07842 R2 2.07515 -0.00008 -0.00006 -0.00001 -0.00006 2.07509 R3 2.92607 0.00001 -0.00048 -0.00032 -0.00080 2.92527 R4 2.84153 0.00025 -0.00010 0.00036 0.00026 2.84180 R5 2.07834 -0.00007 0.00011 -0.00003 0.00008 2.07842 R6 2.07515 -0.00008 -0.00006 -0.00001 -0.00006 2.07509 R7 2.84153 0.00025 -0.00010 0.00036 0.00026 2.84180 R8 2.06344 -0.00003 -0.00014 0.00009 -0.00004 2.06340 R9 2.51979 0.00017 0.00019 -0.00007 0.00013 2.51992 R10 2.06344 -0.00003 -0.00014 0.00009 -0.00004 2.06340 R11 2.51979 0.00017 0.00019 -0.00007 0.00013 2.51992 R12 2.05701 0.00000 -0.00017 0.00012 -0.00005 2.05696 R13 2.05373 0.00003 -0.00020 0.00019 -0.00001 2.05372 R14 2.05701 0.00000 -0.00017 0.00012 -0.00005 2.05696 R15 2.05373 0.00003 -0.00020 0.00019 -0.00001 2.05372 A1 1.86082 0.00002 -0.00082 0.00075 -0.00007 1.86075 A2 1.88796 0.00003 0.00002 0.00041 0.00043 1.88840 A3 1.91669 -0.00001 -0.00013 -0.00047 -0.00060 1.91609 A4 1.91260 0.00002 0.00016 0.00012 0.00028 1.91288 A5 1.91586 0.00000 -0.00033 0.00014 -0.00020 1.91566 A6 1.96673 -0.00005 0.00100 -0.00086 0.00014 1.96688 A7 1.88796 0.00003 0.00002 0.00041 0.00043 1.88840 A8 1.91260 0.00002 0.00016 0.00012 0.00028 1.91288 A9 1.96673 -0.00005 0.00100 -0.00086 0.00014 1.96688 A10 1.86082 0.00002 -0.00082 0.00075 -0.00007 1.86075 A11 1.91669 -0.00001 -0.00013 -0.00047 -0.00060 1.91609 A12 1.91586 0.00000 -0.00033 0.00014 -0.00020 1.91566 A13 2.02076 -0.00012 0.00002 -0.00038 -0.00036 2.02040 A14 2.18643 0.00000 0.00041 -0.00029 0.00012 2.18655 A15 2.07590 0.00012 -0.00042 0.00069 0.00027 2.07616 A16 2.02076 -0.00012 0.00002 -0.00038 -0.00036 2.02040 A17 2.18643 0.00000 0.00041 -0.00029 0.00012 2.18655 A18 2.07590 0.00012 -0.00042 0.00069 0.00027 2.07616 A19 2.12239 0.00007 0.00004 0.00034 0.00038 2.12277 A20 2.12734 -0.00002 -0.00013 -0.00019 -0.00032 2.12703 A21 2.03344 -0.00005 0.00009 -0.00016 -0.00007 2.03338 A22 2.12239 0.00007 0.00004 0.00034 0.00038 2.12277 A23 2.12734 -0.00002 -0.00013 -0.00019 -0.00032 2.12703 A24 2.03344 -0.00005 0.00009 -0.00016 -0.00007 2.03338 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11937 0.00006 -0.00088 0.00119 0.00031 -1.11906 D3 1.01930 0.00003 -0.00050 0.00086 0.00036 1.01966 D4 1.11937 -0.00006 0.00088 -0.00119 -0.00031 1.11906 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00292 -0.00002 0.00038 -0.00033 0.00005 -1.00287 D7 -1.01930 -0.00003 0.00050 -0.00086 -0.00036 -1.01966 D8 1.00292 0.00002 -0.00038 0.00033 -0.00005 1.00287 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.03434 0.00002 0.00647 0.00420 0.01066 1.04500 D11 -2.12269 0.00004 0.00678 0.00617 0.01295 -2.10974 D12 3.07476 0.00004 0.00520 0.00491 0.01011 3.08488 D13 -0.08226 0.00006 0.00551 0.00688 0.01240 -0.06987 D14 -1.07158 0.00003 0.00586 0.00458 0.01044 -1.06115 D15 2.05458 0.00005 0.00617 0.00655 0.01272 2.06729 D16 1.07158 -0.00003 -0.00586 -0.00458 -0.01044 1.06115 D17 -2.05458 -0.00005 -0.00617 -0.00655 -0.01272 -2.06729 D18 -1.03434 -0.00002 -0.00647 -0.00420 -0.01066 -1.04500 D19 2.12269 -0.00004 -0.00678 -0.00617 -0.01295 2.10974 D20 -3.07476 -0.00004 -0.00520 -0.00491 -0.01011 -3.08488 D21 0.08226 -0.00006 -0.00551 -0.00688 -0.01240 0.06987 D22 -0.01492 0.00003 0.00111 0.00111 0.00222 -0.01270 D23 3.13231 0.00003 0.00035 0.00238 0.00273 3.13504 D24 -3.14064 0.00000 0.00079 -0.00091 -0.00012 -3.14076 D25 0.00659 0.00001 0.00003 0.00036 0.00039 0.00698 D26 0.01492 -0.00003 -0.00111 -0.00111 -0.00222 0.01270 D27 -3.13231 -0.00003 -0.00035 -0.00238 -0.00273 -3.13504 D28 3.14064 0.00000 -0.00079 0.00091 0.00012 3.14076 D29 -0.00659 -0.00001 -0.00003 -0.00036 -0.00039 -0.00698 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.013745 0.001800 NO RMS Displacement 0.006479 0.001200 NO Predicted change in Energy=-2.701157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520483 -0.551519 -0.154886 2 1 0 -1.093877 -0.243436 -1.041441 3 1 0 -1.237826 -0.624081 0.673337 4 6 0 0.520483 0.551519 0.154886 5 1 0 1.093877 0.243436 1.041441 6 1 0 1.237826 0.624081 -0.673337 7 6 0 -0.111831 1.893943 0.398887 8 1 0 -0.804063 1.946299 1.241697 9 6 0 0.111831 -1.893943 -0.398887 10 1 0 0.804063 -1.946299 -1.241697 11 6 0 -0.098848 -2.988888 0.332472 12 1 0 -0.778957 -2.985485 1.182332 13 1 0 0.393651 -3.931592 0.109208 14 6 0 0.098848 2.988888 -0.332472 15 1 0 0.778957 2.985485 -1.182332 16 1 0 -0.393651 3.931592 -0.109208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099852 0.000000 3 H 1.098089 1.762406 0.000000 4 C 1.547987 2.160859 2.177723 0.000000 5 H 2.160859 3.059691 2.514940 1.099852 0.000000 6 H 2.177723 2.514940 3.082254 1.098089 1.762406 7 C 2.540462 2.758142 2.771937 1.503815 2.142611 8 H 2.875753 3.176735 2.667965 2.209296 2.557737 9 C 1.503815 2.142611 2.140978 2.540462 2.758142 10 H 2.209296 2.557737 3.095952 2.875753 3.176735 11 C 2.521123 3.227263 2.646841 3.598553 3.517548 12 H 2.789113 3.544457 2.458834 3.905712 3.735410 13 H 3.511450 4.139955 3.730896 4.485137 4.334770 14 C 3.598553 3.517548 3.981443 2.521123 3.227263 15 H 3.905712 3.735410 4.532096 2.789113 3.544457 16 H 4.485137 4.334770 4.698847 3.511450 4.139955 6 7 8 9 10 6 H 0.000000 7 C 2.140978 0.000000 8 H 3.095952 1.091904 0.000000 9 C 2.771937 3.877441 4.275258 0.000000 10 H 2.667965 4.275258 4.889338 1.091904 0.000000 11 C 3.981443 4.883300 5.067552 1.333482 2.092904 12 H 4.532096 4.986749 4.932205 2.117834 3.076000 13 H 4.698847 5.854595 6.104641 2.118866 2.436138 14 C 2.646841 1.333482 2.092904 4.883300 5.067552 15 H 2.458834 2.117834 3.076000 4.986749 4.932205 16 H 3.730896 2.118866 2.436138 5.854595 6.104641 11 12 13 14 15 11 C 0.000000 12 H 1.088496 0.000000 13 H 1.086781 1.849790 0.000000 14 C 6.017892 6.225617 6.940823 0.000000 15 H 6.225617 6.608421 7.047162 1.088496 0.000000 16 H 6.940823 7.047162 7.905517 1.086781 1.849790 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520483 -0.551519 -0.154886 2 1 0 -1.093877 -0.243436 -1.041441 3 1 0 -1.237826 -0.624081 0.673337 4 6 0 0.520483 0.551519 0.154886 5 1 0 1.093877 0.243436 1.041441 6 1 0 1.237826 0.624081 -0.673337 7 6 0 -0.111831 1.893943 0.398887 8 1 0 -0.804063 1.946299 1.241697 9 6 0 0.111831 -1.893943 -0.398887 10 1 0 0.804063 -1.946299 -1.241697 11 6 0 -0.098848 -2.988888 0.332472 12 1 0 -0.778957 -2.985485 1.182332 13 1 0 0.393651 -3.931592 0.109208 14 6 0 0.098848 2.988888 -0.332472 15 1 0 0.778957 2.985485 -1.182332 16 1 0 -0.393651 3.931592 -0.109208 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2649947 1.3353464 1.3150050 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 211.5077762911 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) = -234.611704917 A.U. after 8 cycles Convg = 0.5411D-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 -0.000316591 0.000183234 0.000006730 2 1 0.000052552 -0.000034748 0.000028069 3 1 0.000088016 -0.000012673 -0.000000567 4 6 0.000316591 -0.000183234 -0.000006730 5 1 -0.000052552 0.000034748 -0.000028069 6 1 -0.000088016 0.000012673 0.000000567 7 6 -0.000115967 0.000241039 0.000064017 8 1 0.000006660 -0.000084030 -0.000016403 9 6 0.000115967 -0.000241039 -0.000064017 10 1 -0.000006660 0.000084030 0.000016403 11 6 -0.000078920 0.000033149 0.000003234 12 1 0.000019520 -0.000024732 0.000026745 13 1 0.000015857 -0.000043538 0.000029708 14 6 0.000078920 -0.000033149 -0.000003234 15 1 -0.000019520 0.000024732 -0.000026745 16 1 -0.000015857 0.000043538 -0.000029708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316591 RMS 0.000100335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204145 RMS 0.000049154 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= -4.10D-06 DEPred=-2.70D-06 R= 1.52D+00 SS= 1.41D+00 RLast= 4.06D-02 DXNew= 5.6953D-01 1.2166D-01 Trust test= 1.52D+00 RLast= 4.06D-02 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00225 0.00230 0.00649 0.01704 0.01751 Eigenvalues --- 0.03145 0.03198 0.03198 0.03295 0.04025 Eigenvalues --- 0.04027 0.05314 0.05391 0.09218 0.09341 Eigenvalues --- 0.12845 0.12895 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16020 0.16154 0.21745 0.21943 Eigenvalues --- 0.22000 0.22056 0.27513 0.31469 0.32486 Eigenvalues --- 0.35109 0.35338 0.35427 0.35452 0.36367 Eigenvalues --- 0.36417 0.36647 0.36705 0.36808 0.37785 Eigenvalues --- 0.62895 0.686131000.000001000.000001000.00000 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=-3.69144298D-07. DIIS coeffs: 1.49273 -0.43937 -0.17046 0.11709 Iteration 1 RMS(Cart)= 0.00317143 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 3.94D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07842 -0.00006 -0.00015 -0.00001 -0.00016 2.07826 R2 2.07509 -0.00006 -0.00021 0.00000 -0.00021 2.07488 R3 2.92527 0.00011 0.00008 0.00013 0.00021 2.92548 R4 2.84180 0.00020 0.00068 0.00011 0.00079 2.84259 R5 2.07842 -0.00006 -0.00015 -0.00001 -0.00016 2.07826 R6 2.07509 -0.00006 -0.00021 0.00000 -0.00021 2.07488 R7 2.84180 0.00020 0.00068 0.00011 0.00079 2.84259 R8 2.06340 -0.00002 -0.00010 0.00004 -0.00006 2.06334 R9 2.51992 0.00006 0.00032 -0.00029 0.00003 2.51994 R10 2.06340 -0.00002 -0.00010 0.00004 -0.00006 2.06334 R11 2.51992 0.00006 0.00032 -0.00029 0.00003 2.51994 R12 2.05696 0.00000 -0.00003 0.00001 -0.00001 2.05694 R13 2.05372 0.00004 0.00004 0.00008 0.00012 2.05384 R14 2.05696 0.00000 -0.00003 0.00001 -0.00001 2.05694 R15 2.05372 0.00004 0.00004 0.00008 0.00012 2.05384 A1 1.86075 0.00003 0.00037 0.00026 0.00063 1.86138 A2 1.88840 0.00000 0.00008 0.00006 0.00014 1.88854 A3 1.91609 -0.00001 -0.00019 -0.00022 -0.00041 1.91568 A4 1.91288 0.00000 0.00012 -0.00005 0.00007 1.91295 A5 1.91566 0.00000 -0.00026 0.00010 -0.00016 1.91550 A6 1.96688 -0.00002 -0.00010 -0.00012 -0.00022 1.96665 A7 1.88840 0.00000 0.00008 0.00006 0.00014 1.88854 A8 1.91288 0.00000 0.00012 -0.00005 0.00007 1.91295 A9 1.96688 -0.00002 -0.00010 -0.00012 -0.00022 1.96665 A10 1.86075 0.00003 0.00037 0.00026 0.00063 1.86138 A11 1.91609 -0.00001 -0.00019 -0.00022 -0.00041 1.91568 A12 1.91566 0.00000 -0.00026 0.00010 -0.00016 1.91550 A13 2.02040 -0.00009 -0.00063 -0.00005 -0.00068 2.01972 A14 2.18655 0.00001 0.00011 -0.00008 0.00003 2.18658 A15 2.07616 0.00008 0.00053 0.00012 0.00064 2.07681 A16 2.02040 -0.00009 -0.00063 -0.00005 -0.00068 2.01972 A17 2.18655 0.00001 0.00011 -0.00008 0.00003 2.18658 A18 2.07616 0.00008 0.00053 0.00012 0.00064 2.07681 A19 2.12277 0.00002 0.00035 -0.00012 0.00024 2.12300 A20 2.12703 0.00002 -0.00007 0.00013 0.00006 2.12709 A21 2.03338 -0.00004 -0.00028 -0.00001 -0.00030 2.03308 A22 2.12277 0.00002 0.00035 -0.00012 0.00024 2.12300 A23 2.12703 0.00002 -0.00007 0.00013 0.00006 2.12709 A24 2.03338 -0.00004 -0.00028 -0.00001 -0.00030 2.03308 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11906 0.00004 0.00055 0.00031 0.00086 -1.11820 D3 1.01966 0.00002 0.00025 0.00031 0.00056 1.02022 D4 1.11906 -0.00004 -0.00055 -0.00031 -0.00086 1.11820 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00287 -0.00002 -0.00031 0.00000 -0.00031 -1.00318 D7 -1.01966 -0.00002 -0.00025 -0.00031 -0.00056 -1.02022 D8 1.00287 0.00002 0.00031 0.00000 0.00031 1.00318 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04500 0.00000 0.00444 0.00128 0.00572 1.05072 D11 -2.10974 0.00000 0.00527 0.00033 0.00560 -2.10414 D12 3.08488 0.00003 0.00463 0.00152 0.00615 3.09103 D13 -0.06987 0.00002 0.00546 0.00057 0.00602 -0.06384 D14 -1.06115 0.00002 0.00453 0.00144 0.00597 -1.05517 D15 2.06729 0.00001 0.00536 0.00049 0.00585 2.07314 D16 1.06115 -0.00002 -0.00453 -0.00144 -0.00597 1.05517 D17 -2.06729 -0.00001 -0.00536 -0.00049 -0.00585 -2.07314 D18 -1.04500 0.00000 -0.00444 -0.00128 -0.00572 -1.05072 D19 2.10974 0.00000 -0.00527 -0.00033 -0.00560 2.10414 D20 -3.08488 -0.00003 -0.00463 -0.00152 -0.00615 -3.09103 D21 0.06987 -0.00002 -0.00546 -0.00057 -0.00602 0.06384 D22 -0.01270 0.00001 0.00092 -0.00022 0.00071 -0.01199 D23 3.13504 -0.00002 0.00080 -0.00105 -0.00025 3.13479 D24 -3.14076 0.00002 0.00009 0.00077 0.00085 -3.13991 D25 0.00698 -0.00001 -0.00004 -0.00007 -0.00011 0.00687 D26 0.01270 -0.00001 -0.00092 0.00022 -0.00071 0.01199 D27 -3.13504 0.00002 -0.00080 0.00105 0.00025 -3.13479 D28 3.14076 -0.00002 -0.00009 -0.00077 -0.00085 3.13991 D29 -0.00698 0.00001 0.00004 0.00007 0.00011 -0.00687 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007093 0.001800 NO RMS Displacement 0.003171 0.001200 NO Predicted change in Energy=-8.308100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520523 -0.552077 -0.153034 2 1 0 -1.096025 -0.245700 -1.038707 3 1 0 -1.235499 -0.624584 0.677090 4 6 0 0.520523 0.552077 0.153034 5 1 0 1.096025 0.245700 1.038707 6 1 0 1.235499 0.624584 -0.677090 7 6 0 -0.112593 1.894538 0.397321 8 1 0 -0.807082 1.944942 1.238348 9 6 0 0.112593 -1.894538 -0.397321 10 1 0 0.807082 -1.944942 -1.238348 11 6 0 -0.100095 -2.990570 0.331848 12 1 0 -0.781970 -2.988494 1.180288 13 1 0 0.393173 -3.932977 0.108716 14 6 0 0.100095 2.990570 -0.331848 15 1 0 0.781970 2.988494 -1.180288 16 1 0 -0.393173 3.932977 -0.108716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099765 0.000000 3 H 1.097977 1.762659 0.000000 4 C 1.548100 2.161000 2.177792 0.000000 5 H 2.161000 3.059771 2.514789 1.099765 0.000000 6 H 2.177792 2.514789 3.082216 1.097977 1.762659 7 C 2.540713 2.758611 2.772212 1.504232 2.142615 8 H 2.872832 3.172914 2.664773 2.209189 2.559120 9 C 1.504232 2.142615 2.141144 2.540713 2.758611 10 H 2.209189 2.559120 3.095866 2.872832 3.172914 11 C 2.521531 3.225617 2.646927 3.601040 3.521903 12 H 2.789664 3.541960 2.459058 3.909908 3.742582 13 H 3.511956 4.138876 3.731097 4.487080 4.338228 14 C 3.601040 3.521903 3.983856 2.521531 3.225617 15 H 3.909908 3.742582 4.535897 2.789664 3.541960 16 H 4.487080 4.338228 4.700890 3.511956 4.138876 6 7 8 9 10 6 H 0.000000 7 C 2.141144 0.000000 8 H 3.095866 1.091870 0.000000 9 C 2.772212 3.878048 4.273503 0.000000 10 H 2.664773 4.273503 4.885770 1.091870 0.000000 11 C 3.983856 4.885563 5.067628 1.333496 2.093281 12 H 4.535897 4.990501 4.933842 2.117979 3.076343 13 H 4.700890 5.856536 6.104639 2.118970 2.436839 14 C 2.646927 1.333496 2.093281 4.885563 5.067628 15 H 2.459058 2.117979 3.076343 4.990501 4.933842 16 H 3.731097 2.118970 2.436839 5.856536 6.104639 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086845 1.849669 0.000000 14 C 6.021180 6.230072 6.943738 0.000000 15 H 6.230072 6.613819 7.051202 1.088488 0.000000 16 H 6.943738 7.051202 7.908150 1.086845 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520523 -0.552077 -0.153034 2 1 0 -1.096025 -0.245700 -1.038707 3 1 0 -1.235499 -0.624584 0.677090 4 6 0 0.520523 0.552077 0.153034 5 1 0 1.096025 0.245700 1.038707 6 1 0 1.235499 0.624584 -0.677090 7 6 0 -0.112593 1.894538 0.397321 8 1 0 -0.807082 1.944942 1.238348 9 6 0 0.112593 -1.894538 -0.397321 10 1 0 0.807082 -1.944942 -1.238348 11 6 0 -0.100095 -2.990570 0.331848 12 1 0 -0.781970 -2.988494 1.180288 13 1 0 0.393173 -3.932977 0.108716 14 6 0 0.100095 2.990570 -0.331848 15 1 0 0.781970 2.988494 -1.180288 16 1 0 -0.393173 3.932977 -0.108716 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2969881 1.3342892 1.3137204 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 211.4758021753 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) = -234.611705859 A.U. after 7 cycles Convg = 0.8224D-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 -0.000039640 0.000006833 -0.000010003 2 1 -0.000003409 0.000006356 0.000008433 3 1 0.000011994 0.000000920 0.000007809 4 6 0.000039640 -0.000006833 0.000010003 5 1 0.000003409 -0.000006356 -0.000008433 6 1 -0.000011994 -0.000000920 -0.000007809 7 6 -0.000015068 0.000016700 -0.000029735 8 1 0.000013872 -0.000005231 0.000010209 9 6 0.000015068 -0.000016700 0.000029735 10 1 -0.000013872 0.000005231 -0.000010209 11 6 0.000017737 0.000013604 -0.000000437 12 1 -0.000002282 -0.000000141 0.000010581 13 1 -0.000009422 -0.000008192 0.000007987 14 6 -0.000017737 -0.000013604 0.000000437 15 1 0.000002282 0.000000141 -0.000010581 16 1 0.000009422 0.000008192 -0.000007987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039640 RMS 0.000013841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017081 RMS 0.000006474 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= -9.42D-07 DEPred=-8.31D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.06D-02 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00229 0.00230 0.00649 0.01705 0.01765 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04027 Eigenvalues --- 0.04032 0.04825 0.05392 0.09221 0.09338 Eigenvalues --- 0.12843 0.12917 0.14635 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16083 0.21541 0.21944 Eigenvalues --- 0.22000 0.22053 0.27160 0.30360 0.31469 Eigenvalues --- 0.35046 0.35338 0.35412 0.35427 0.36367 Eigenvalues --- 0.36428 0.36647 0.36709 0.36808 0.37866 Eigenvalues --- 0.62895 0.680781000.000001000.000001000.00000 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: 0.89903 0.20370 -0.13478 0.02806 0.00399 Iteration 1 RMS(Cart)= 0.00007627 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 6.73D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07826 0.00000 -0.00002 0.00000 -0.00001 2.07824 R2 2.07488 -0.00001 -0.00001 -0.00002 -0.00002 2.07485 R3 2.92548 0.00000 0.00003 0.00002 0.00004 2.92553 R4 2.84259 0.00001 0.00005 0.00001 0.00006 2.84264 R5 2.07826 0.00000 -0.00002 0.00000 -0.00001 2.07824 R6 2.07488 -0.00001 -0.00001 -0.00002 -0.00002 2.07485 R7 2.84259 0.00001 0.00005 0.00001 0.00006 2.84264 R8 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.51994 0.00000 0.00003 -0.00004 -0.00001 2.51993 R10 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R11 2.51994 0.00000 0.00003 -0.00004 -0.00001 2.51993 R12 2.05694 0.00000 0.00001 0.00000 0.00001 2.05696 R13 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R14 2.05694 0.00000 0.00001 0.00000 0.00001 2.05696 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 1.86138 0.00000 0.00009 0.00000 0.00008 1.86146 A2 1.88854 0.00000 0.00001 -0.00003 -0.00002 1.88852 A3 1.91568 0.00001 0.00001 0.00008 0.00009 1.91577 A4 1.91295 0.00000 0.00000 -0.00003 -0.00002 1.91293 A5 1.91550 0.00000 0.00001 -0.00002 -0.00002 1.91549 A6 1.96665 -0.00002 -0.00010 0.00000 -0.00010 1.96655 A7 1.88854 0.00000 0.00001 -0.00003 -0.00002 1.88852 A8 1.91295 0.00000 0.00000 -0.00003 -0.00002 1.91293 A9 1.96665 -0.00002 -0.00010 0.00000 -0.00010 1.96655 A10 1.86138 0.00000 0.00009 0.00000 0.00008 1.86146 A11 1.91568 0.00001 0.00001 0.00008 0.00009 1.91577 A12 1.91550 0.00000 0.00001 -0.00002 -0.00002 1.91549 A13 2.01972 -0.00001 -0.00004 -0.00004 -0.00009 2.01964 A14 2.18658 0.00000 -0.00003 0.00003 0.00000 2.18658 A15 2.07681 0.00001 0.00007 0.00001 0.00008 2.07689 A16 2.01972 -0.00001 -0.00004 -0.00004 -0.00009 2.01964 A17 2.18658 0.00000 -0.00003 0.00003 0.00000 2.18658 A18 2.07681 0.00001 0.00007 0.00001 0.00008 2.07689 A19 2.12300 0.00000 0.00004 -0.00006 -0.00002 2.12298 A20 2.12709 0.00001 -0.00001 0.00009 0.00008 2.12717 A21 2.03308 -0.00001 -0.00003 -0.00003 -0.00005 2.03303 A22 2.12300 0.00000 0.00004 -0.00006 -0.00002 2.12298 A23 2.12709 0.00001 -0.00001 0.00009 0.00008 2.12717 A24 2.03308 -0.00001 -0.00003 -0.00003 -0.00005 2.03303 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11820 0.00000 0.00011 -0.00003 0.00008 -1.11812 D3 1.02022 0.00000 0.00005 -0.00008 -0.00004 1.02018 D4 1.11820 0.00000 -0.00011 0.00003 -0.00008 1.11812 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00318 -0.00001 -0.00006 -0.00005 -0.00011 -1.00329 D7 -1.02022 0.00000 -0.00005 0.00008 0.00004 -1.02018 D8 1.00318 0.00001 0.00006 0.00005 0.00011 1.00329 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.05072 -0.00001 -0.00032 0.00002 -0.00029 1.05043 D11 -2.10414 0.00000 -0.00015 0.00007 -0.00009 -2.10423 D12 3.09103 0.00000 -0.00021 0.00006 -0.00015 3.09088 D13 -0.06384 0.00001 -0.00004 0.00010 0.00006 -0.06378 D14 -1.05517 0.00000 -0.00027 0.00000 -0.00026 -1.05544 D15 2.07314 0.00000 -0.00010 0.00005 -0.00005 2.07309 D16 1.05517 0.00000 0.00027 0.00000 0.00026 1.05544 D17 -2.07314 0.00000 0.00010 -0.00005 0.00005 -2.07309 D18 -1.05072 0.00001 0.00032 -0.00002 0.00029 -1.05043 D19 2.10414 0.00000 0.00015 -0.00007 0.00009 2.10423 D20 -3.09103 0.00000 0.00021 -0.00006 0.00015 -3.09088 D21 0.06384 -0.00001 0.00004 -0.00010 -0.00006 0.06378 D22 -0.01199 0.00000 0.00001 -0.00006 -0.00005 -0.01204 D23 3.13479 0.00001 0.00018 0.00004 0.00021 3.13500 D24 -3.13991 -0.00001 -0.00016 -0.00011 -0.00027 -3.14018 D25 0.00687 0.00000 0.00001 -0.00001 0.00000 0.00687 D26 0.01199 0.00000 -0.00001 0.00006 0.00005 0.01204 D27 -3.13479 -0.00001 -0.00018 -0.00004 -0.00021 -3.13500 D28 3.13991 0.00001 0.00016 0.00011 0.00027 3.14018 D29 -0.00687 0.00000 -0.00001 0.00001 0.00000 -0.00687 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.656224D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0998 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.649 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2053 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7604 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6041 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7502 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.681 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.2053 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6041 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.681 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.649 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7604 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7502 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7216 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.2818 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.9924 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7216 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.2818 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9924 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.6391 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8733 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4869 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.6391 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8733 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4869 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0682 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.4541 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.0682 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -57.4777 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.4541 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 57.4777 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 60.202 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -120.5586 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 177.1027 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -3.6579 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -60.4571 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 118.7823 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 60.4571 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -118.7823 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -60.202 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 120.5586 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -177.1027 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 3.6579 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.6871 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.6103 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.9037 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.3937 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.6871 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.6103 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9037 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.3937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520523 -0.552077 -0.153034 2 1 0 -1.096025 -0.245700 -1.038707 3 1 0 -1.235499 -0.624584 0.677090 4 6 0 0.520523 0.552077 0.153034 5 1 0 1.096025 0.245700 1.038707 6 1 0 1.235499 0.624584 -0.677090 7 6 0 -0.112593 1.894538 0.397321 8 1 0 -0.807082 1.944942 1.238348 9 6 0 0.112593 -1.894538 -0.397321 10 1 0 0.807082 -1.944942 -1.238348 11 6 0 -0.100095 -2.990570 0.331848 12 1 0 -0.781970 -2.988494 1.180288 13 1 0 0.393173 -3.932977 0.108716 14 6 0 0.100095 2.990570 -0.331848 15 1 0 0.781970 2.988494 -1.180288 16 1 0 -0.393173 3.932977 -0.108716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099765 0.000000 3 H 1.097977 1.762659 0.000000 4 C 1.548100 2.161000 2.177792 0.000000 5 H 2.161000 3.059771 2.514789 1.099765 0.000000 6 H 2.177792 2.514789 3.082216 1.097977 1.762659 7 C 2.540713 2.758611 2.772212 1.504232 2.142615 8 H 2.872832 3.172914 2.664773 2.209189 2.559120 9 C 1.504232 2.142615 2.141144 2.540713 2.758611 10 H 2.209189 2.559120 3.095866 2.872832 3.172914 11 C 2.521531 3.225617 2.646927 3.601040 3.521903 12 H 2.789664 3.541960 2.459058 3.909908 3.742582 13 H 3.511956 4.138876 3.731097 4.487080 4.338228 14 C 3.601040 3.521903 3.983856 2.521531 3.225617 15 H 3.909908 3.742582 4.535897 2.789664 3.541960 16 H 4.487080 4.338228 4.700890 3.511956 4.138876 6 7 8 9 10 6 H 0.000000 7 C 2.141144 0.000000 8 H 3.095866 1.091870 0.000000 9 C 2.772212 3.878048 4.273503 0.000000 10 H 2.664773 4.273503 4.885770 1.091870 0.000000 11 C 3.983856 4.885563 5.067628 1.333496 2.093281 12 H 4.535897 4.990501 4.933842 2.117979 3.076343 13 H 4.700890 5.856536 6.104639 2.118970 2.436839 14 C 2.646927 1.333496 2.093281 4.885563 5.067628 15 H 2.459058 2.117979 3.076343 4.990501 4.933842 16 H 3.731097 2.118970 2.436839 5.856536 6.104639 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086845 1.849669 0.000000 14 C 6.021180 6.230072 6.943738 0.000000 15 H 6.230072 6.613819 7.051202 1.088488 0.000000 16 H 6.943738 7.051202 7.908150 1.086845 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520523 -0.552077 -0.153034 2 1 0 -1.096025 -0.245700 -1.038707 3 1 0 -1.235499 -0.624584 0.677090 4 6 0 0.520523 0.552077 0.153034 5 1 0 1.096025 0.245700 1.038707 6 1 0 1.235499 0.624584 -0.677090 7 6 0 -0.112593 1.894538 0.397321 8 1 0 -0.807082 1.944942 1.238348 9 6 0 0.112593 -1.894538 -0.397321 10 1 0 0.807082 -1.944942 -1.238348 11 6 0 -0.100095 -2.990570 0.331848 12 1 0 -0.781970 -2.988494 1.180288 13 1 0 0.393173 -3.932977 0.108716 14 6 0 0.100095 2.990570 -0.331848 15 1 0 0.781970 2.988494 -1.180288 16 1 0 -0.393173 3.932977 -0.108716 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2969881 1.3342892 1.3137204 ********************************************************************** 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 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76794 -0.70914 -0.63048 Alpha occ. eigenvalues -- -0.55585 -0.54727 -0.47478 -0.45815 -0.43915 Alpha occ. eigenvalues -- -0.40109 -0.39951 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25907 -0.24666 Alpha virt. eigenvalues -- 0.02002 0.02734 0.11002 0.11366 0.12807 Alpha virt. eigenvalues -- 0.14704 0.15079 0.15789 0.18783 0.18824 Alpha virt. eigenvalues -- 0.19146 0.20595 0.24367 0.29685 0.31243 Alpha virt. eigenvalues -- 0.37520 0.37737 0.48792 0.51657 0.53039 Alpha virt. eigenvalues -- 0.53188 0.54845 0.58056 0.60547 0.60770 Alpha virt. eigenvalues -- 0.65092 0.66976 0.67849 0.68783 0.70384 Alpha virt. eigenvalues -- 0.74654 0.76274 0.79377 0.83502 0.84895 Alpha virt. eigenvalues -- 0.86700 0.87546 0.90048 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93334 0.95933 0.96575 0.99387 1.10444 Alpha virt. eigenvalues -- 1.17488 1.18907 1.30421 1.30927 1.33637 Alpha virt. eigenvalues -- 1.37835 1.47343 1.48773 1.60972 1.62201 Alpha virt. eigenvalues -- 1.67706 1.71115 1.75448 1.85559 1.90209 Alpha virt. eigenvalues -- 1.91157 1.94127 1.98915 1.99923 2.01714 Alpha virt. eigenvalues -- 2.08923 2.13632 2.20144 2.23344 2.25394 Alpha virt. eigenvalues -- 2.34865 2.35740 2.41842 2.46339 2.51996 Alpha virt. eigenvalues -- 2.59866 2.61666 2.78502 2.78803 2.85111 Alpha virt. eigenvalues -- 2.93632 4.10562 4.12825 4.18613 4.32117 Alpha virt. eigenvalues -- 4.39369 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054548 0.363123 0.367811 0.351863 -0.043982 -0.038464 2 H 0.363123 0.596257 -0.035492 -0.043982 0.006295 -0.004588 3 H 0.367811 -0.035492 0.597688 -0.038464 -0.004588 0.005348 4 C 0.351863 -0.043982 -0.038464 5.054548 0.363123 0.367811 5 H -0.043982 0.006295 -0.004588 0.363123 0.596257 -0.035492 6 H -0.038464 -0.004588 0.005348 0.367811 -0.035492 0.597688 7 C -0.040976 0.000502 -0.002066 0.388361 -0.032442 -0.037930 8 H -0.002119 -0.000167 0.004051 -0.056922 -0.001930 0.005398 9 C 0.388361 -0.032442 -0.037930 -0.040976 0.000502 -0.002066 10 H -0.056922 -0.001930 0.005398 -0.002119 -0.000167 0.004051 11 C -0.032326 0.000786 -0.006765 -0.001567 0.001635 0.000083 12 H -0.012424 0.000155 0.007093 0.000191 0.000065 0.000019 13 H 0.004904 -0.000208 0.000054 -0.000103 -0.000050 0.000005 14 C -0.001567 0.001635 0.000083 -0.032326 0.000786 -0.006765 15 H 0.000191 0.000065 0.000019 -0.012424 0.000155 0.007093 16 H -0.000103 -0.000050 0.000005 0.004904 -0.000208 0.000054 7 8 9 10 11 12 1 C -0.040976 -0.002119 0.388361 -0.056922 -0.032326 -0.012424 2 H 0.000502 -0.000167 -0.032442 -0.001930 0.000786 0.000155 3 H -0.002066 0.004051 -0.037930 0.005398 -0.006765 0.007093 4 C 0.388361 -0.056922 -0.040976 -0.002119 -0.001567 0.000191 5 H -0.032442 -0.001930 0.000502 -0.000167 0.001635 0.000065 6 H -0.037930 0.005398 -0.002066 0.004051 0.000083 0.000019 7 C 4.770321 0.367104 0.003951 0.000031 -0.000046 -0.000007 8 H 0.367104 0.610166 0.000031 0.000006 0.000000 0.000000 9 C 0.003951 0.000031 4.770321 0.367104 0.684981 -0.035258 10 H 0.000031 0.000006 0.367104 0.610166 -0.047492 0.006120 11 C -0.000046 0.000000 0.684981 -0.047492 5.007082 0.368714 12 H -0.000007 0.000000 -0.035258 0.006120 0.368714 0.574892 13 H 0.000002 0.000000 -0.024703 -0.008197 0.365375 -0.043766 14 C 0.684981 -0.047492 -0.000046 0.000000 -0.000001 0.000000 15 H -0.035258 0.006120 -0.000007 0.000000 0.000000 0.000000 16 H -0.024703 -0.008197 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004904 -0.001567 0.000191 -0.000103 2 H -0.000208 0.001635 0.000065 -0.000050 3 H 0.000054 0.000083 0.000019 0.000005 4 C -0.000103 -0.032326 -0.012424 0.004904 5 H -0.000050 0.000786 0.000155 -0.000208 6 H 0.000005 -0.006765 0.007093 0.000054 7 C 0.000002 0.684981 -0.035258 -0.024703 8 H 0.000000 -0.047492 0.006120 -0.008197 9 C -0.024703 -0.000046 -0.000007 0.000002 10 H -0.008197 0.000000 0.000000 0.000000 11 C 0.365375 -0.000001 0.000000 0.000000 12 H -0.043766 0.000000 0.000000 0.000000 13 H 0.568436 0.000000 0.000000 0.000000 14 C 0.000000 5.007082 0.368714 0.365375 15 H 0.000000 0.368714 0.574892 -0.043766 16 H 0.000000 0.365375 -0.043766 0.568436 Mulliken atomic charges: 1 1 C -0.301918 2 H 0.150040 3 H 0.137754 4 C -0.301918 5 H 0.150040 6 H 0.137754 7 C -0.041825 8 H 0.123951 9 C -0.041825 10 H 0.123951 11 C -0.340459 12 H 0.134206 13 H 0.138251 14 C -0.340459 15 H 0.134206 16 H 0.138251 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014124 4 C -0.014124 7 C 0.082126 9 C 0.082126 11 C -0.068002 14 C -0.068002 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.5578 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= -38.9070 YY= -38.3649 ZZ= -37.4475 XY= -0.9993 XZ= -2.2944 YZ= -0.5592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6672 YY= -0.1251 ZZ= 0.7923 XY= -0.9993 XZ= -2.2944 YZ= -0.5592 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= -97.7295 YYYY= -1036.3054 ZZZZ= -95.6998 XXXY= -13.0196 XXXZ= 5.0793 YYYX= -37.7796 YYYZ= 0.9048 ZZZX= 4.0640 ZZZY= 12.6787 XXYY= -204.5383 XXZZ= -29.5261 YYZZ= -199.1673 XXYZ= 3.7709 YYXZ= -13.7309 ZZXY= -2.7520 N-N= 2.114758021753D+02 E-N=-9.649181041735D+02 KE= 2.322229834521D+02 Symmetry AG KE= 1.176807916493D+02 Symmetry AU KE= 1.145421918028D+02 1|1|UNPC-CH-LAPTOP-01|FOpt|RB3LYP|6-31G(d)|C6H10|KMT07|11-Feb-2010|0|| # opt b3lyp/6-31g(d) geom=connectivity||khaiming_react_Ci_anti2_b3lyp| |0,1|C,-0.5205234866,-0.5520769209,-0.1530342698|H,-1.0960245375,-0.24 57001903,-1.0387068677|H,-1.2354989032,-0.6245839882,0.6770901944|C,0. 5205234866,0.5520769209,0.1530342698|H,1.0960245375,0.2457001903,1.038 7068677|H,1.2354989032,0.6245839882,-0.6770901944|C,-0.1125933528,1.89 45377577,0.3973214099|H,-0.8070822716,1.944942409,1.2383477964|C,0.112 5933528,-1.8945377577,-0.3973214099|H,0.8070822716,-1.944942409,-1.238 3477964|C,-0.1000951015,-2.99057019,0.331848269|H,-0.7819700444,-2.988 4936561,1.1802875843|H,0.3931728173,-3.9329767015,0.1087158679|C,0.100 0951015,2.99057019,-0.331848269|H,0.7819700444,2.9884936561,-1.1802875 843|H,-0.3931728173,3.9329767015,-0.1087158679||Version=IA32W-G09RevA. 02|State=1-AG|HF=-234.6117059|RMSD=8.224e-009|RMSF=1.384e-005|Dipole=0 .,0.,0.|Quadrupole=-0.4960508,-0.0929862,0.589037,-0.7429921,-1.705861 ,-0.4157447|PG=CI [X(C6H10)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 7 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 14:33:59 2010.