Entering Link 1 = C:\G09W\l1.exe PID= 5112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\hexadiene-anti2-opti -631.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; ------------------------ hexadiene-anti2-631-opti ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54395 -0.17 0.5273 C 0.54395 0.16999 -0.5273 H -0.64922 -1.24708 0.60204 H -0.21013 0.19692 1.49294 H 0.21013 -0.19694 -1.49294 H 0.64922 1.24707 -0.60205 C -1.87018 0.45396 0.16914 C -2.95642 -0.21884 -0.14654 H -1.89029 1.53074 0.16586 H -3.87296 0.2751 -0.40748 H -2.97525 -1.2933 -0.15442 C 1.87018 -0.45396 -0.16914 C 2.95642 0.21885 0.14654 H 1.8903 -1.53074 -0.16585 H 3.87296 -0.27509 0.40748 H 2.97525 1.29331 0.15442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.0856 estimate D2E/DX2 ! ! R4 R(1,7) 1.5088 estimate D2E/DX2 ! ! R5 R(2,5) 1.0856 estimate D2E/DX2 ! ! R6 R(2,6) 1.0848 estimate D2E/DX2 ! ! R7 R(2,12) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.3162 estimate D2E/DX2 ! ! R9 R(7,9) 1.077 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0747 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4002 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3403 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3494 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7066 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9785 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9785 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3403 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4002 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3494 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.7066 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9785 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.9785 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.8189 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5068 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6665 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8574 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8245 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3178 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.8189 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5068 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6665 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8574 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8245 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3178 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 62.8414 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9995 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -58.2262 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 179.9995 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -62.8424 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 58.9319 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.933 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.2252 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 179.9995 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 114.6883 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -64.2907 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -6.7497 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 174.2713 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -125.2071 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 55.8139 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -114.6884 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 64.2906 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 125.2071 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -55.8139 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 6.7497 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -174.2713 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.1163 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 1.0661 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1768 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9945 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.1162 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -1.0661 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1768 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9945 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 -0.543954 -0.169998 0.527300 2 6 0 0.543954 0.169989 -0.527304 3 1 0 -0.649223 -1.247084 0.602038 4 1 0 -0.210128 0.196919 1.492935 5 1 0 0.210132 -0.196937 -1.492937 6 1 0 0.649216 1.247075 -0.602049 7 6 0 -1.870175 0.453964 0.169144 8 6 0 -2.956422 -0.218839 -0.146540 9 1 0 -1.890293 1.530738 0.165862 10 1 0 -3.872965 0.275102 -0.407476 11 1 0 -2.975253 -1.293301 -0.154423 12 6 0 1.870178 -0.453963 -0.169141 13 6 0 2.956420 0.218848 0.146541 14 1 0 1.890300 -1.530737 -0.165851 15 1 0 3.872965 -0.275087 0.407484 16 1 0 2.975246 1.293310 0.154417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552844 0.000000 3 H 1.084795 2.169604 0.000000 4 H 1.085596 2.156555 1.752611 0.000000 5 H 2.156555 1.085596 2.496041 3.040917 0.000000 6 H 2.169604 1.084795 3.058855 2.496048 1.752611 7 C 1.508797 2.528577 2.138150 2.138750 2.741143 8 C 2.505284 3.542429 2.634544 3.225347 3.440978 9 H 2.199038 2.873616 3.073564 2.522528 3.185633 10 H 3.486292 4.419794 3.705223 4.127233 4.251203 11 H 2.763652 3.829501 2.446382 3.546895 3.624957 12 C 2.528576 1.508797 2.751570 2.741134 2.138750 13 C 3.542429 2.505284 3.918813 3.440972 3.225347 14 H 2.873615 2.199038 2.668200 3.185619 2.522528 15 H 4.419793 3.486292 4.629558 4.251193 4.127233 16 H 3.829501 2.763652 4.448678 3.624957 3.546895 6 7 8 9 10 6 H 0.000000 7 C 2.751563 0.000000 8 C 3.918804 1.316151 0.000000 9 H 2.668194 1.076967 2.072498 0.000000 10 H 4.629548 2.091805 1.073367 2.415849 0.000000 11 H 4.448670 2.092565 1.074656 3.042190 1.824777 12 C 2.138150 3.863808 4.832376 4.265255 5.794137 13 C 2.634545 4.832371 5.936259 5.021161 6.852051 14 H 3.073564 4.265259 5.021172 4.876018 6.044391 15 H 3.705224 5.794133 6.852053 6.044379 7.808092 16 H 2.446383 4.917603 6.128773 4.871341 6.946255 11 12 13 14 15 11 H 0.000000 12 C 4.917612 0.000000 13 C 6.128779 1.316151 0.000000 14 H 4.871357 1.076967 2.072498 0.000000 15 H 6.946265 2.091805 1.073367 2.415850 0.000000 16 H 6.495720 2.092565 1.074656 3.042190 1.824777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543954 -0.169998 -0.527300 2 6 0 -0.543954 0.169989 0.527304 3 1 0 0.649223 -1.247084 -0.602038 4 1 0 0.210128 0.196919 -1.492935 5 1 0 -0.210132 -0.196937 1.492937 6 1 0 -0.649216 1.247075 0.602049 7 6 0 1.870175 0.453964 -0.169144 8 6 0 2.956422 -0.218839 0.146540 9 1 0 1.890293 1.530738 -0.165862 10 1 0 3.872965 0.275102 0.407476 11 1 0 2.975253 -1.293301 0.154423 12 6 0 -1.870178 -0.453963 0.169141 13 6 0 -2.956420 0.218848 -0.146541 14 1 0 -1.890300 -1.530737 0.165851 15 1 0 -3.872965 -0.275087 -0.407484 16 1 0 -2.975246 1.293310 -0.154417 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9082165 1.3638166 1.3465922 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0956301346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609553616 A.U. after 13 cycles Convg = 0.2463D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71180 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47882 -0.46003 -0.44105 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35148 -0.34128 Alpha occ. eigenvalues -- -0.32618 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11078 0.11817 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15609 0.16310 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19682 0.20901 0.24097 0.29675 0.31582 Alpha virt. eigenvalues -- 0.37758 0.38179 0.48663 0.50992 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54911 0.58117 0.60417 0.60611 Alpha virt. eigenvalues -- 0.65289 0.67158 0.68469 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75217 0.76898 0.79557 0.84317 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88790 0.90950 0.91329 0.94478 Alpha virt. eigenvalues -- 0.94558 0.96764 0.97899 1.00200 1.11373 Alpha virt. eigenvalues -- 1.18443 1.19742 1.31244 1.32499 1.34811 Alpha virt. eigenvalues -- 1.37439 1.47143 1.49154 1.60030 1.61922 Alpha virt. eigenvalues -- 1.68263 1.71862 1.75973 1.84568 1.91063 Alpha virt. eigenvalues -- 1.92666 1.95282 2.00597 2.00714 2.02946 Alpha virt. eigenvalues -- 2.10827 2.14552 2.21394 2.25222 2.26410 Alpha virt. eigenvalues -- 2.37030 2.38048 2.43408 2.47890 2.51600 Alpha virt. eigenvalues -- 2.61159 2.64059 2.79185 2.80637 2.87305 Alpha virt. eigenvalues -- 2.94879 4.11924 4.14379 4.19009 4.33365 Alpha virt. eigenvalues -- 4.40024 4.51782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051670 0.355094 0.369316 0.364681 -0.043134 -0.038313 2 C 0.355094 5.051670 -0.038313 -0.043134 0.364680 0.369317 3 H 0.369316 -0.038313 0.594878 -0.035788 -0.004715 0.005538 4 H 0.364681 -0.043134 -0.035788 0.592131 0.006383 -0.004715 5 H -0.043134 0.364680 -0.004715 0.006383 0.592131 -0.035788 6 H -0.038313 0.369317 0.005538 -0.004715 -0.035788 0.594877 7 C 0.389239 -0.043177 -0.037327 -0.031319 0.000365 -0.002160 8 C -0.032583 -0.002427 -0.007217 0.001486 0.002028 0.000078 9 H -0.057388 -0.001891 0.005549 -0.002381 -0.000183 0.003955 10 H 0.005340 -0.000113 0.000047 -0.000224 -0.000066 0.000005 11 H -0.013606 0.000233 0.007236 0.000174 0.000100 0.000025 12 C -0.043177 0.389238 -0.002159 0.000365 -0.031319 -0.037327 13 C -0.002427 -0.032583 0.000078 0.002028 0.001486 -0.007217 14 H -0.001891 -0.057388 0.003955 -0.000183 -0.002381 0.005549 15 H -0.000113 0.005340 0.000005 -0.000066 -0.000224 0.000047 16 H 0.000233 -0.013606 0.000025 0.000100 0.000174 0.007236 7 8 9 10 11 12 1 C 0.389239 -0.032583 -0.057388 0.005340 -0.013606 -0.043177 2 C -0.043177 -0.002427 -0.001891 -0.000113 0.000233 0.389238 3 H -0.037327 -0.007217 0.005549 0.000047 0.007236 -0.002159 4 H -0.031319 0.001486 -0.002381 -0.000224 0.000174 0.000365 5 H 0.000365 0.002028 -0.000183 -0.000066 0.000100 -0.031319 6 H -0.002160 0.000078 0.003955 0.000005 0.000025 -0.037327 7 C 4.758271 0.696097 0.368936 -0.024936 -0.035494 0.004244 8 C 0.696097 4.993761 -0.049095 0.366696 0.370521 -0.000024 9 H 0.368936 -0.049095 0.610611 -0.008992 0.006652 0.000007 10 H -0.024936 0.366696 -0.008992 0.570547 -0.045739 0.000002 11 H -0.035494 0.370521 0.006652 -0.045739 0.575940 -0.000013 12 C 0.004244 -0.000024 0.000007 0.000002 -0.000013 4.758271 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696097 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368936 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024936 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035494 13 14 15 16 1 C -0.002427 -0.001891 -0.000113 0.000233 2 C -0.032583 -0.057388 0.005340 -0.013606 3 H 0.000078 0.003955 0.000005 0.000025 4 H 0.002028 -0.000183 -0.000066 0.000100 5 H 0.001486 -0.002381 -0.000224 0.000174 6 H -0.007217 0.005549 0.000047 0.007236 7 C -0.000024 0.000007 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.696097 0.368936 -0.024936 -0.035494 13 C 4.993761 -0.049095 0.366696 0.370521 14 H -0.049095 0.610611 -0.008992 0.006652 15 H 0.366696 -0.008992 0.570547 -0.045739 16 H 0.370521 0.006652 -0.045739 0.575940 Mulliken atomic charges: 1 1 C -0.302942 2 C -0.302942 3 H 0.138892 4 H 0.150463 5 H 0.150463 6 H 0.138892 7 C -0.042711 8 C -0.339318 9 H 0.124214 10 H 0.137432 11 H 0.133971 12 C -0.042711 13 C -0.339318 14 H 0.124214 15 H 0.137432 16 H 0.133971 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013587 2 C -0.013587 7 C 0.081502 8 C -0.067916 12 C 0.081502 13 C -0.067916 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.2101 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= -38.4338 YY= -35.6274 ZZ= -40.3329 XY= 0.1210 XZ= 1.2062 YZ= -0.2627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3025 YY= 2.5040 ZZ= -2.2015 XY= 0.1210 XZ= 1.2062 YZ= -0.2627 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= -1015.0010 YYYY= -98.7736 ZZZZ= -86.3230 XXXY= 6.3256 XXXZ= 27.7980 YYYX= -0.9412 YYYZ= -0.2357 ZZZX= -0.1011 ZZZY= -1.1438 XXYY= -182.6356 XXZZ= -209.6744 YYZZ= -33.1631 XXYZ= 1.1521 YYXZ= 0.2615 ZZXY= 0.1615 N-N= 2.130956301346D+02 E-N=-9.683917205959D+02 KE= 2.325012367610D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003542754 0.008462118 -0.012484516 2 6 0.003542881 -0.008462189 0.012484628 3 1 -0.001003713 -0.008092032 0.001369190 4 1 0.002827976 0.002114236 0.007733442 5 1 -0.002828001 -0.002114208 -0.007733476 6 1 0.001003710 0.008092071 -0.001369191 7 6 0.018961404 -0.001535315 0.007191472 8 6 -0.010331586 -0.004743280 -0.002948026 9 1 -0.000405657 0.010221370 -0.000310511 10 1 -0.008676298 0.004413747 -0.002541964 11 1 -0.000138153 -0.010008069 0.000024788 12 6 -0.018961564 0.001535165 -0.007191612 13 6 0.010331618 0.004743309 0.002948070 14 1 0.000405745 -0.010221363 0.000310586 15 1 0.008676293 -0.004413661 0.002541989 16 1 0.000138100 0.010008099 -0.000024870 ------------------------------------------------------------------- Cartesian Forces: Max 0.018961564 RMS 0.007183156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022398467 RMS 0.005330455 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 128 IAlg= 4 N= 42 NDim= 42 NE2= 761843 trying DSYEV. Eigenvalues --- 0.00230 0.00650 0.00650 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05450 0.05450 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27411 0.31472 0.31472 Eigenvalues --- 0.35327 0.35327 0.35421 0.35421 0.36363 Eigenvalues --- 0.36363 0.36648 0.36648 0.36808 0.36808 Eigenvalues --- 0.62900 0.62900 RFO step: Lambda=-4.26057967D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02356100 RMS(Int)= 0.00008673 Iteration 2 RMS(Cart)= 0.00008876 RMS(Int)= 0.00001724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93445 0.00009 0.00000 0.00031 0.00031 2.93476 R2 2.04997 0.00823 0.00000 0.02295 0.02295 2.07291 R3 2.05148 0.00846 0.00000 0.02367 0.02367 2.07515 R4 2.85121 -0.00049 0.00000 -0.00155 -0.00155 2.84966 R5 2.05148 0.00846 0.00000 0.02367 0.02367 2.07515 R6 2.04997 0.00823 0.00000 0.02295 0.02295 2.07291 R7 2.85121 -0.00049 0.00000 -0.00155 -0.00155 2.84966 R8 2.48716 0.02240 0.00000 0.03537 0.03537 2.52253 R9 2.03517 0.01023 0.00000 0.02780 0.02780 2.06298 R10 2.02837 0.01006 0.00000 0.02701 0.02701 2.05538 R11 2.03081 0.01001 0.00000 0.02699 0.02699 2.05780 R12 2.48716 0.02240 0.00000 0.03537 0.03537 2.52253 R13 2.03517 0.01023 0.00000 0.02780 0.02780 2.06298 R14 2.02837 0.01006 0.00000 0.02701 0.02701 2.05538 R15 2.03081 0.01001 0.00000 0.02699 0.02699 2.05780 A1 1.90939 -0.00024 0.00000 0.00238 0.00235 1.91175 A2 1.89090 -0.00107 0.00000 -0.00494 -0.00496 1.88594 A3 1.94341 0.00305 0.00000 0.01634 0.01631 1.95972 A4 1.87983 -0.00006 0.00000 -0.00950 -0.00952 1.87031 A5 1.91949 -0.00121 0.00000 -0.00444 -0.00451 1.91498 A6 1.91949 -0.00056 0.00000 -0.00067 -0.00068 1.91881 A7 1.89090 -0.00107 0.00000 -0.00494 -0.00496 1.88594 A8 1.90939 -0.00024 0.00000 0.00238 0.00235 1.91175 A9 1.94341 0.00305 0.00000 0.01634 0.01631 1.95972 A10 1.87983 -0.00006 0.00000 -0.00950 -0.00952 1.87031 A11 1.91949 -0.00056 0.00000 -0.00067 -0.00068 1.91881 A12 1.91949 -0.00121 0.00000 -0.00444 -0.00451 1.91498 A13 2.17850 0.00155 0.00000 0.00689 0.00689 2.18539 A14 2.01597 -0.00049 0.00000 -0.00173 -0.00173 2.01425 A15 2.08857 -0.00106 0.00000 -0.00521 -0.00522 2.08336 A16 2.12681 0.00037 0.00000 0.00225 0.00225 2.12907 A17 2.12624 -0.00025 0.00000 -0.00151 -0.00151 2.12473 A18 2.03013 -0.00012 0.00000 -0.00074 -0.00074 2.02939 A19 2.17850 0.00155 0.00000 0.00689 0.00689 2.18539 A20 2.01597 -0.00049 0.00000 -0.00173 -0.00173 2.01425 A21 2.08858 -0.00106 0.00000 -0.00521 -0.00522 2.08336 A22 2.12681 0.00037 0.00000 0.00225 0.00225 2.12907 A23 2.12624 -0.00025 0.00000 -0.00151 -0.00151 2.12473 A24 2.03013 -0.00012 0.00000 -0.00074 -0.00074 2.02939 D1 1.09679 0.00081 0.00000 0.01285 0.01286 1.10965 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01624 0.00031 0.00000 0.00675 0.00679 -1.00945 D4 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09681 -0.00081 0.00000 -0.01284 -0.01285 -1.10966 D6 1.02856 -0.00050 0.00000 -0.00609 -0.00607 1.02249 D7 -1.02857 0.00050 0.00000 0.00610 0.00608 -1.02250 D8 1.01622 -0.00031 0.00000 -0.00674 -0.00678 1.00944 D9 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00169 0.00029 0.00000 0.01127 0.01126 2.01295 D11 -1.12208 0.00037 0.00000 0.01465 0.01463 -1.10745 D12 -0.11780 -0.00061 0.00000 0.00042 0.00044 -0.11737 D13 3.04161 -0.00053 0.00000 0.00380 0.00381 3.04542 D14 -2.18528 0.00055 0.00000 0.01521 0.01521 -2.17007 D15 0.97414 0.00062 0.00000 0.01858 0.01859 0.99272 D16 -2.00169 -0.00029 0.00000 -0.01127 -0.01126 -2.01295 D17 1.12208 -0.00037 0.00000 -0.01465 -0.01463 1.10745 D18 2.18528 -0.00055 0.00000 -0.01521 -0.01521 2.17007 D19 -0.97414 -0.00062 0.00000 -0.01858 -0.01859 -0.99272 D20 0.11780 0.00061 0.00000 -0.00042 -0.00044 0.11737 D21 -3.04161 0.00053 0.00000 -0.00380 -0.00381 -3.04542 D22 -3.12617 0.00010 0.00000 0.00349 0.00348 -3.12269 D23 0.01861 0.00011 0.00000 0.00369 0.00369 0.02230 D24 -0.00309 0.00003 0.00000 0.00002 0.00002 -0.00306 D25 -3.14150 0.00004 0.00000 0.00023 0.00023 -3.14127 D26 3.12617 -0.00010 0.00000 -0.00348 -0.00348 3.12269 D27 -0.01861 -0.00011 0.00000 -0.00369 -0.00369 -0.02230 D28 0.00309 -0.00003 0.00000 -0.00002 -0.00002 0.00306 D29 3.14150 -0.00004 0.00000 -0.00023 -0.00023 3.14127 Item Value Threshold Converged? Maximum Force 0.022398 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.078279 0.001800 NO RMS Displacement 0.023527 0.001200 NO Predicted change in Energy=-2.157126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551321 -0.169240 0.519964 2 6 0 0.551321 0.169234 -0.519966 3 1 0 -0.661018 -1.257951 0.597071 4 1 0 -0.216569 0.192978 1.501092 5 1 0 0.216570 -0.192988 -1.501093 6 1 0 0.661014 1.257946 -0.597076 7 6 0 -1.879402 0.452323 0.168039 8 6 0 -2.986782 -0.223897 -0.145499 9 1 0 -1.898176 1.543809 0.159612 10 1 0 -3.914388 0.279627 -0.408217 11 1 0 -3.011457 -1.312553 -0.149143 12 6 0 1.879403 -0.452323 -0.168037 13 6 0 2.986781 0.223902 0.145499 14 1 0 1.898181 -1.543809 -0.159605 15 1 0 3.914388 -0.279618 0.408220 16 1 0 3.011453 1.312558 0.149138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553009 0.000000 3 H 1.096937 2.180457 0.000000 4 H 1.098122 2.162150 1.766348 0.000000 5 H 2.162150 1.098122 2.511294 3.057726 0.000000 6 H 2.180457 1.096937 3.082774 2.511298 1.766348 7 C 1.507976 2.542027 2.143260 2.146929 2.755999 8 C 2.525332 3.579518 2.651387 3.249482 3.478514 9 H 2.208712 2.889865 3.093831 2.540102 3.201025 10 H 3.517559 4.468471 3.736196 4.162552 4.299135 11 H 2.794126 3.876415 2.466654 3.577891 3.674419 12 C 2.542027 1.507976 2.772755 2.755994 2.146929 13 C 3.579518 2.525332 3.963111 3.478511 3.249482 14 H 2.889864 2.208712 2.683985 3.201017 2.540102 15 H 4.468471 3.517559 4.682643 4.299130 4.162552 16 H 3.876415 2.794126 4.505020 3.674420 3.577890 6 7 8 9 10 6 H 0.000000 7 C 2.772750 0.000000 8 C 3.963105 1.334868 0.000000 9 H 2.683981 1.091680 2.098319 0.000000 10 H 4.682636 2.122042 1.087662 2.446569 0.000000 11 H 4.505014 2.120599 1.088941 3.081157 1.848631 12 C 2.143260 3.880715 4.871596 4.285091 5.844780 13 C 2.651387 4.871593 5.997388 5.060154 6.923572 14 H 3.093831 4.285094 5.060161 4.903837 6.096940 15 H 3.736196 5.844778 6.923573 6.096933 7.891075 16 H 2.466654 4.965966 6.198898 4.915083 7.024590 11 12 13 14 15 11 H 0.000000 12 C 4.965971 0.000000 13 C 6.198901 1.334868 0.000000 14 H 4.915093 1.091680 2.098319 0.000000 15 H 7.024596 2.122042 1.087663 2.446569 0.000000 16 H 6.576901 2.120599 1.088941 3.081157 1.848631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551561 -0.170033 -0.519451 2 6 0 -0.551560 0.170027 0.519453 3 1 0 0.663356 -1.258799 -0.592675 4 1 0 0.215941 0.188016 -1.501812 5 1 0 -0.215943 -0.188027 1.501812 6 1 0 -0.663352 1.258793 0.592680 7 6 0 1.878493 0.455361 -0.169988 8 6 0 2.987235 -0.217583 0.145777 9 1 0 1.895151 1.546905 -0.165476 10 1 0 3.913907 0.288677 0.406526 11 1 0 3.014022 -1.306168 0.153318 12 6 0 -1.878494 -0.455361 0.169987 13 6 0 -2.987234 0.217588 -0.145777 14 1 0 -1.895156 -1.546905 0.165469 15 1 0 -3.913907 -0.288668 -0.406530 16 1 0 -3.014018 1.306174 -0.153313 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8653073 1.3407831 1.3226709 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4180655834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611613434 A.U. after 11 cycles Convg = 0.1799D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001009971 0.001705601 -0.002956094 2 6 0.001009996 -0.001705639 0.002956107 3 1 0.000184369 -0.000439797 0.000370878 4 1 -0.000042621 -0.000276055 0.000763300 5 1 0.000042600 0.000276098 -0.000763317 6 1 -0.000184339 0.000439803 -0.000370843 7 6 0.000927895 -0.001769552 0.000341510 8 6 0.000562110 0.000962325 0.000245292 9 1 -0.000665144 -0.000005910 -0.000371643 10 1 0.000527150 0.000027689 0.000320149 11 1 0.000345669 0.000286543 0.000045047 12 6 -0.000927958 0.001769544 -0.000341555 13 6 -0.000562086 -0.000962331 -0.000245291 14 1 0.000665154 0.000005914 0.000371652 15 1 -0.000527150 -0.000027689 -0.000320151 16 1 -0.000345673 -0.000286543 -0.000045039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956107 RMS 0.000919010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001978873 RMS 0.000580025 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= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3598D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00650 0.01714 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05361 0.05418 0.09243 0.09253 Eigenvalues --- 0.12788 0.12805 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21840 0.21956 Eigenvalues --- 0.22001 0.22007 0.27316 0.30881 0.31472 Eigenvalues --- 0.34855 0.35327 0.35388 0.35421 0.36363 Eigenvalues --- 0.36368 0.36648 0.36699 0.36808 0.37720 Eigenvalues --- 0.62900 0.67100 RFO step: Lambda=-9.70221125D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01897. Iteration 1 RMS(Cart)= 0.00869855 RMS(Int)= 0.00003302 Iteration 2 RMS(Cart)= 0.00004506 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93476 -0.00154 -0.00001 -0.00550 -0.00550 2.92926 R2 2.07291 0.00044 -0.00044 0.00212 0.00168 2.07459 R3 2.07515 0.00058 -0.00045 0.00252 0.00207 2.07723 R4 2.84966 -0.00183 0.00003 -0.00577 -0.00574 2.84392 R5 2.07515 0.00058 -0.00045 0.00252 0.00207 2.07723 R6 2.07291 0.00044 -0.00044 0.00212 0.00168 2.07459 R7 2.84966 -0.00183 0.00003 -0.00577 -0.00574 2.84392 R8 2.52253 -0.00198 -0.00067 -0.00170 -0.00237 2.52016 R9 2.06298 0.00001 -0.00053 0.00111 0.00058 2.06356 R10 2.05538 -0.00051 -0.00051 -0.00032 -0.00083 2.05456 R11 2.05780 -0.00029 -0.00051 0.00026 -0.00025 2.05755 R12 2.52253 -0.00198 -0.00067 -0.00170 -0.00237 2.52016 R13 2.06298 0.00001 -0.00053 0.00111 0.00058 2.06356 R14 2.05538 -0.00051 -0.00051 -0.00032 -0.00083 2.05456 R15 2.05780 -0.00029 -0.00051 0.00026 -0.00025 2.05755 A1 1.91175 -0.00009 -0.00004 0.00035 0.00030 1.91205 A2 1.88594 0.00013 0.00009 0.00118 0.00127 1.88721 A3 1.95972 0.00035 -0.00031 0.00334 0.00303 1.96275 A4 1.87031 -0.00024 0.00018 -0.00536 -0.00518 1.86513 A5 1.91498 0.00003 0.00009 0.00116 0.00124 1.91622 A6 1.91881 -0.00021 0.00001 -0.00110 -0.00109 1.91772 A7 1.88594 0.00013 0.00009 0.00118 0.00127 1.88721 A8 1.91175 -0.00009 -0.00004 0.00035 0.00030 1.91205 A9 1.95972 0.00035 -0.00031 0.00334 0.00303 1.96275 A10 1.87031 -0.00024 0.00018 -0.00536 -0.00518 1.86513 A11 1.91881 -0.00021 0.00001 -0.00109 -0.00109 1.91772 A12 1.91498 0.00003 0.00009 0.00116 0.00124 1.91622 A13 2.18539 -0.00002 -0.00013 0.00020 0.00007 2.18546 A14 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A15 2.08336 -0.00075 0.00010 -0.00482 -0.00472 2.07864 A16 2.12907 -0.00018 -0.00004 -0.00101 -0.00105 2.12801 A17 2.12473 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A18 2.02939 0.00044 0.00001 0.00264 0.00266 2.03205 A19 2.18539 -0.00002 -0.00013 0.00020 0.00007 2.18546 A20 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A21 2.08336 -0.00075 0.00010 -0.00482 -0.00472 2.07864 A22 2.12907 -0.00018 -0.00004 -0.00101 -0.00105 2.12801 A23 2.12473 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A24 2.02939 0.00044 0.00001 0.00264 0.00266 2.03205 D1 1.10965 0.00026 -0.00024 0.00554 0.00530 1.11495 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -1.00945 0.00021 -0.00013 0.00400 0.00387 -1.00558 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.10966 -0.00026 0.00024 -0.00553 -0.00529 -1.11495 D6 1.02249 -0.00005 0.00012 -0.00154 -0.00143 1.02106 D7 -1.02250 0.00005 -0.00012 0.00155 0.00144 -1.02106 D8 1.00944 -0.00021 0.00013 -0.00399 -0.00386 1.00558 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 2.01295 0.00010 -0.00021 0.01729 0.01709 2.03003 D11 -1.10745 0.00004 -0.00028 0.01416 0.01388 -1.09357 D12 -0.11737 -0.00005 -0.00001 0.01375 0.01374 -0.10362 D13 3.04542 -0.00010 -0.00007 0.01062 0.01054 3.05596 D14 -2.17007 0.00035 -0.00029 0.02024 0.01996 -2.15011 D15 0.99272 0.00029 -0.00035 0.01711 0.01675 1.00948 D16 -2.01295 -0.00010 0.00021 -0.01729 -0.01709 -2.03003 D17 1.10745 -0.00004 0.00028 -0.01416 -0.01388 1.09357 D18 2.17007 -0.00035 0.00029 -0.02024 -0.01996 2.15011 D19 -0.99272 -0.00029 0.00035 -0.01711 -0.01675 -1.00948 D20 0.11737 0.00005 0.00001 -0.01375 -0.01374 0.10362 D21 -3.04542 0.00010 0.00007 -0.01062 -0.01054 -3.05596 D22 -3.12269 -0.00017 -0.00007 -0.00586 -0.00592 -3.12861 D23 0.02230 -0.00008 -0.00007 -0.00298 -0.00304 0.01925 D24 -0.00306 -0.00010 0.00000 -0.00250 -0.00251 -0.00557 D25 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D26 3.12269 0.00017 0.00007 0.00586 0.00592 3.12860 D27 -0.02230 0.00008 0.00007 0.00298 0.00304 -0.01925 D28 0.00306 0.00010 0.00000 0.00250 0.00251 0.00557 D29 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.025037 0.001800 NO RMS Displacement 0.008700 0.001200 NO Predicted change in Energy=-5.014721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553912 -0.171583 0.514238 2 6 0 0.553912 0.171583 -0.514238 3 1 0 -0.662813 -1.261570 0.586996 4 1 0 -0.225569 0.182707 1.501636 5 1 0 0.225569 -0.182706 -1.501636 6 1 0 0.662813 1.261571 -0.586995 7 6 0 -1.878194 0.450429 0.161783 8 6 0 -2.987764 -0.223775 -0.142885 9 1 0 -1.899040 1.542107 0.146363 10 1 0 -3.914938 0.281710 -0.401516 11 1 0 -3.013775 -1.312268 -0.139942 12 6 0 1.878193 -0.450429 -0.161783 13 6 0 2.987764 0.223774 0.142885 14 1 0 1.899039 -1.542107 -0.146363 15 1 0 3.914938 -0.281711 0.401515 16 1 0 3.013776 1.312268 0.139941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550097 0.000000 3 H 1.097828 2.178776 0.000000 4 H 1.099220 2.161357 1.764564 0.000000 5 H 2.161356 1.099220 2.513076 3.058871 0.000000 6 H 2.178776 1.097828 3.082495 2.513076 1.764564 7 C 1.504940 2.539665 2.142171 2.144306 2.755656 8 C 2.521542 3.582971 2.648612 3.240278 3.489040 9 H 2.209397 2.886469 3.095646 2.546613 3.194502 10 H 3.512915 4.471627 3.732987 4.152497 4.309262 11 H 2.789272 3.882049 2.461307 3.564242 3.690998 12 C 2.539665 1.504940 2.770439 2.755657 2.144306 13 C 3.582971 2.521542 3.966131 3.489041 3.240278 14 H 2.886469 2.209397 2.679478 3.194502 2.546613 15 H 4.471628 3.512915 4.685118 4.309263 4.152497 16 H 3.882049 2.789272 4.510188 3.690999 3.564242 6 7 8 9 10 6 H 0.000000 7 C 2.770439 0.000000 8 C 3.966131 1.333612 0.000000 9 H 2.679478 1.091986 2.094594 0.000000 10 H 4.685118 2.119929 1.087224 2.439798 0.000000 11 H 4.510188 2.118415 1.088808 3.077672 1.849671 12 C 2.142171 3.876427 4.871270 4.281664 5.844131 13 C 2.648612 4.871271 5.999076 5.061509 6.924379 14 H 3.095646 4.281664 5.061508 4.901375 6.098667 15 H 3.732987 5.844132 6.924379 6.098668 7.891087 16 H 2.461307 4.967354 6.201443 4.918193 7.025830 11 12 13 14 15 11 H 0.000000 12 C 4.967353 0.000000 13 C 6.201443 1.333612 0.000000 14 H 4.918192 1.091986 2.094594 0.000000 15 H 7.025830 2.119929 1.087224 2.439798 0.000000 16 H 6.580113 2.118415 1.088808 3.077672 1.849671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554218 -0.183022 -0.509947 2 6 0 -0.554218 0.183022 0.509946 3 1 0 0.665611 -1.274226 -0.555656 4 1 0 0.224895 0.145900 -1.505759 5 1 0 -0.224894 -0.145899 1.505758 6 1 0 -0.665611 1.274227 0.555655 7 6 0 1.877126 0.450581 -0.173337 8 6 0 2.988295 -0.213307 0.147719 9 1 0 1.895466 1.542351 -0.185019 10 1 0 3.914348 0.300566 0.393515 11 1 0 3.016806 -1.301476 0.171785 12 6 0 -1.877126 -0.450581 0.173337 13 6 0 -2.988295 0.213307 -0.147719 14 1 0 -1.895466 -1.542351 0.185018 15 1 0 -3.914348 -0.300566 -0.393515 16 1 0 -3.016807 1.301475 -0.171784 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0039821 1.3411019 1.3222393 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715797082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681524 A.U. after 10 cycles Convg = 0.5050D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000105996 0.000545496 -0.000959116 2 6 0.000105993 -0.000545507 0.000959102 3 1 0.000015199 0.000016311 0.000094735 4 1 -0.000045437 -0.000187303 0.000190251 5 1 0.000045442 0.000187297 -0.000190253 6 1 -0.000015193 -0.000016311 -0.000094730 7 6 0.000280784 -0.000289629 0.000190789 8 6 -0.000273567 0.000058089 0.000121194 9 1 -0.000115089 -0.000134164 -0.000179023 10 1 0.000228927 -0.000050200 0.000101123 11 1 0.000070643 0.000187575 -0.000046686 12 6 -0.000280796 0.000289644 -0.000190781 13 6 0.000273573 -0.000058089 -0.000121188 14 1 0.000115087 0.000134166 0.000179022 15 1 -0.000228925 0.000050200 -0.000101127 16 1 -0.000070644 -0.000187575 0.000046688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959116 RMS 0.000271903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000408479 RMS 0.000140282 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.81D-05 DEPred=-5.01D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.6505D-01 1.7579D-01 Trust test= 1.36D+00 RLast= 5.86D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00650 0.01705 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04061 0.04985 0.05406 0.09168 0.09292 Eigenvalues --- 0.12813 0.12885 0.15549 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21297 0.21948 Eigenvalues --- 0.22000 0.22041 0.27160 0.31472 0.31927 Eigenvalues --- 0.35061 0.35327 0.35421 0.35480 0.36363 Eigenvalues --- 0.36427 0.36648 0.36712 0.36808 0.37312 Eigenvalues --- 0.62900 0.68217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.66428915D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50435 -0.50435 Iteration 1 RMS(Cart)= 0.01145291 RMS(Int)= 0.00004665 Iteration 2 RMS(Cart)= 0.00006568 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92926 -0.00041 -0.00278 -0.00034 -0.00312 2.92614 R2 2.07459 -0.00001 0.00085 -0.00038 0.00047 2.07506 R3 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R4 2.84392 -0.00030 -0.00289 0.00053 -0.00237 2.84156 R5 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R6 2.07459 -0.00001 0.00085 -0.00038 0.00047 2.07506 R7 2.84392 -0.00030 -0.00289 0.00053 -0.00237 2.84156 R8 2.52016 -0.00016 -0.00120 0.00085 -0.00035 2.51981 R9 2.06356 -0.00013 0.00029 -0.00042 -0.00013 2.06343 R10 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R11 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R12 2.52016 -0.00016 -0.00120 0.00085 -0.00035 2.51981 R13 2.06356 -0.00013 0.00029 -0.00042 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 A1 1.91205 -0.00003 0.00015 0.00043 0.00058 1.91263 A2 1.88721 -0.00004 0.00064 -0.00018 0.00047 1.88768 A3 1.96275 0.00033 0.00153 0.00220 0.00372 1.96647 A4 1.86513 -0.00006 -0.00261 -0.00140 -0.00402 1.86112 A5 1.91622 -0.00012 0.00063 -0.00112 -0.00050 1.91572 A6 1.91772 -0.00010 -0.00055 -0.00010 -0.00065 1.91707 A7 1.88721 -0.00004 0.00064 -0.00018 0.00047 1.88768 A8 1.91205 -0.00003 0.00015 0.00043 0.00058 1.91263 A9 1.96275 0.00033 0.00153 0.00220 0.00372 1.96647 A10 1.86513 -0.00006 -0.00261 -0.00140 -0.00402 1.86112 A11 1.91772 -0.00010 -0.00055 -0.00010 -0.00065 1.91707 A12 1.91622 -0.00012 0.00063 -0.00112 -0.00050 1.91572 A13 2.18546 0.00014 0.00003 0.00105 0.00108 2.18654 A14 2.01895 0.00010 0.00237 -0.00056 0.00181 2.02076 A15 2.07864 -0.00024 -0.00238 -0.00048 -0.00286 2.07578 A16 2.12801 -0.00006 -0.00053 -0.00019 -0.00072 2.12729 A17 2.12311 -0.00002 -0.00081 0.00034 -0.00047 2.12264 A18 2.03205 0.00008 0.00134 -0.00014 0.00120 2.03324 A19 2.18546 0.00014 0.00003 0.00105 0.00108 2.18654 A20 2.01895 0.00010 0.00237 -0.00056 0.00181 2.02076 A21 2.07864 -0.00024 -0.00238 -0.00048 -0.00286 2.07578 A22 2.12801 -0.00006 -0.00053 -0.00019 -0.00072 2.12729 A23 2.12311 -0.00002 -0.00081 0.00034 -0.00047 2.12264 A24 2.03205 0.00008 0.00134 -0.00014 0.00120 2.03324 D1 1.11495 0.00011 0.00267 0.00153 0.00421 1.11916 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00558 0.00005 0.00195 0.00037 0.00233 -1.00325 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11495 -0.00011 -0.00267 -0.00154 -0.00421 -1.11916 D6 1.02106 -0.00006 -0.00072 -0.00116 -0.00188 1.01918 D7 -1.02106 0.00006 0.00072 0.00115 0.00188 -1.01918 D8 1.00558 -0.00005 -0.00195 -0.00038 -0.00233 1.00325 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.03003 0.00009 0.00862 0.01287 0.02149 2.05152 D11 -1.09357 0.00007 0.00700 0.01267 0.01967 -1.07390 D12 -0.10362 -0.00002 0.00693 0.01161 0.01854 -0.08508 D13 3.05596 -0.00004 0.00532 0.01141 0.01672 3.07268 D14 -2.15011 0.00019 0.01006 0.01404 0.02410 -2.12601 D15 1.00948 0.00018 0.00845 0.01384 0.02228 1.03176 D16 -2.03003 -0.00009 -0.00862 -0.01287 -0.02149 -2.05152 D17 1.09357 -0.00007 -0.00700 -0.01267 -0.01967 1.07390 D18 2.15011 -0.00019 -0.01006 -0.01404 -0.02410 2.12601 D19 -1.00948 -0.00018 -0.00845 -0.01384 -0.02228 -1.03176 D20 0.10362 0.00002 -0.00693 -0.01161 -0.01854 0.08508 D21 -3.05596 0.00004 -0.00532 -0.01141 -0.01672 -3.07268 D22 -3.12861 -0.00004 -0.00299 0.00014 -0.00284 -3.13145 D23 0.01925 -0.00006 -0.00154 -0.00222 -0.00375 0.01550 D24 -0.00557 -0.00002 -0.00127 0.00034 -0.00092 -0.00650 D25 -3.14090 -0.00005 0.00018 -0.00201 -0.00183 3.14045 D26 3.12860 0.00004 0.00299 -0.00014 0.00284 3.13145 D27 -0.01925 0.00006 0.00154 0.00222 0.00375 -0.01550 D28 0.00557 0.00002 0.00127 -0.00034 0.00092 0.00650 D29 3.14090 0.00005 -0.00018 0.00201 0.00183 -3.14045 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.031358 0.001800 NO RMS Displacement 0.011445 0.001200 NO Predicted change in Energy=-1.655894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557406 -0.175117 0.507991 2 6 0 0.557406 0.175117 -0.507991 3 1 0 -0.666294 -1.265815 0.573528 4 1 0 -0.236032 0.169454 1.501697 5 1 0 0.236032 -0.169453 -1.501697 6 1 0 0.666294 1.265814 -0.573528 7 6 0 -1.879793 0.447559 0.154942 8 6 0 -2.993561 -0.224343 -0.138485 9 1 0 -1.899155 1.539016 0.129769 10 1 0 -3.919414 0.283409 -0.395589 11 1 0 -3.023164 -1.312424 -0.127907 12 6 0 1.879793 -0.447559 -0.154942 13 6 0 2.993561 0.224343 0.138484 14 1 0 1.899155 -1.539016 -0.129769 15 1 0 3.919413 -0.283409 0.395588 16 1 0 3.023164 1.312423 0.127907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548448 0.000000 3 H 1.098076 2.177937 0.000000 4 H 1.099755 2.160653 1.762560 0.000000 5 H 2.160653 1.099755 2.514510 3.059097 0.000000 6 H 2.177937 1.098076 3.082316 2.514509 1.762560 7 C 1.503688 2.540402 2.140898 2.143138 2.757149 8 C 2.520954 3.592418 2.647225 3.232528 3.505942 9 H 2.209434 2.881258 3.095795 2.554186 3.184270 10 H 3.511381 4.479539 3.731229 4.144874 4.323920 11 H 2.788870 3.895860 2.459476 3.552418 3.716993 12 C 2.540402 1.503688 2.771781 2.757149 2.143138 13 C 3.592418 2.520954 3.975471 3.505942 3.232528 14 H 2.881258 2.209434 2.674097 3.184270 2.554186 15 H 4.479539 3.511381 4.693133 4.323920 4.144874 16 H 3.895860 2.788870 4.523051 3.716993 3.552418 6 7 8 9 10 6 H 0.000000 7 C 2.771781 0.000000 8 C 3.975471 1.333428 0.000000 9 H 2.674097 1.091919 2.092635 0.000000 10 H 4.693133 2.118981 1.086792 2.435979 0.000000 11 H 4.523051 2.117744 1.088535 3.075793 1.849756 12 C 2.140898 3.877080 4.878491 4.278784 5.850044 13 C 2.647225 4.878491 6.010296 5.066272 6.933826 14 H 3.095795 4.278784 5.066272 4.895795 6.103084 15 H 3.731229 5.850045 6.933826 6.103084 7.899016 16 H 2.459476 4.978726 6.215593 4.927532 7.037919 11 12 13 14 15 11 H 0.000000 12 C 4.978726 0.000000 13 C 6.215593 1.333428 0.000000 14 H 4.927532 1.091919 2.092635 0.000000 15 H 7.037919 2.118981 1.086792 2.435979 0.000000 16 H 6.596465 2.117744 1.088535 3.075793 1.849756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557975 -0.198791 -0.498566 2 6 0 -0.557975 0.198791 0.498566 3 1 0 0.670259 -1.291062 -0.509000 4 1 0 0.235585 0.094202 -1.508358 5 1 0 -0.235585 -0.094202 1.508358 6 1 0 -0.670260 1.291062 0.508999 7 6 0 1.878400 0.445015 -0.177520 8 6 0 2.994237 -0.207760 0.149320 9 1 0 1.894365 1.536407 -0.207451 10 1 0 3.918491 0.315194 0.380382 11 1 0 3.027225 -1.294891 0.193652 12 6 0 -1.878400 -0.445015 0.177520 13 6 0 -2.994237 0.207760 -0.149320 14 1 0 -1.894365 -1.536407 0.207450 15 1 0 -3.918492 -0.315194 -0.380382 16 1 0 -3.027225 1.294891 -0.193652 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1685766 1.3376293 1.3179354 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5521872924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703526 A.U. after 10 cycles Convg = 0.3989D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000335965 -0.000223852 0.000257966 2 6 -0.000335972 0.000223871 -0.000257959 3 1 -0.000023726 0.000066844 -0.000082230 4 1 -0.000066141 -0.000007526 -0.000050435 5 1 0.000066145 0.000007523 0.000050442 6 1 0.000023718 -0.000066843 0.000082223 7 6 -0.000192962 0.000253689 -0.000142743 8 6 -0.000039400 -0.000158790 0.000070160 9 1 0.000115907 -0.000030373 -0.000013225 10 1 -0.000039464 0.000000825 0.000022566 11 1 -0.000049528 0.000000334 -0.000031065 12 6 0.000192978 -0.000253700 0.000142738 13 6 0.000039392 0.000158788 -0.000070161 14 1 -0.000115904 0.000030370 0.000013224 15 1 0.000039462 -0.000000825 -0.000022561 16 1 0.000049530 -0.000000334 0.000031062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335972 RMS 0.000132599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000236282 RMS 0.000065957 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= -2.20D-05 DEPred=-1.66D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.30D-02 DXNew= 5.6505D-01 2.1886D-01 Trust test= 1.33D+00 RLast= 7.30D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00650 0.01695 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09184 0.09334 Eigenvalues --- 0.12841 0.12914 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16909 0.21807 0.21943 Eigenvalues --- 0.22000 0.22050 0.27191 0.31472 0.33741 Eigenvalues --- 0.35300 0.35327 0.35421 0.35879 0.36363 Eigenvalues --- 0.36540 0.36648 0.36766 0.36808 0.37488 Eigenvalues --- 0.62900 0.69721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.43886130D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37267 -0.49772 0.12505 Iteration 1 RMS(Cart)= 0.00632729 RMS(Int)= 0.00001338 Iteration 2 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92614 0.00000 -0.00047 -0.00037 -0.00084 2.92530 R2 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R3 2.07824 -0.00007 0.00012 -0.00004 0.00008 2.07831 R4 2.84156 0.00024 -0.00016 0.00037 0.00021 2.84176 R5 2.07824 -0.00007 0.00012 -0.00004 0.00008 2.07831 R6 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.84156 0.00024 -0.00016 0.00037 0.00021 2.84176 R8 2.51981 0.00017 0.00017 -0.00003 0.00014 2.51995 R9 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R11 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51981 0.00017 0.00017 -0.00003 0.00014 2.51995 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A2 1.88768 0.00003 0.00001 0.00041 0.00043 1.88810 A3 1.96647 -0.00004 0.00101 -0.00077 0.00024 1.96671 A4 1.86112 0.00002 -0.00085 0.00067 -0.00018 1.86093 A5 1.91572 -0.00001 -0.00034 0.00008 -0.00027 1.91545 A6 1.91707 -0.00001 -0.00011 -0.00044 -0.00055 1.91652 A7 1.88768 0.00003 0.00001 0.00041 0.00043 1.88810 A8 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A9 1.96647 -0.00004 0.00101 -0.00077 0.00024 1.96671 A10 1.86112 0.00002 -0.00085 0.00067 -0.00018 1.86093 A11 1.91707 -0.00001 -0.00011 -0.00044 -0.00055 1.91652 A12 1.91572 -0.00001 -0.00034 0.00008 -0.00027 1.91545 A13 2.18654 0.00000 0.00039 -0.00028 0.00011 2.18665 A14 2.02076 -0.00011 0.00009 -0.00036 -0.00027 2.02049 A15 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A16 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A17 2.12264 0.00007 0.00003 0.00033 0.00036 2.12299 A18 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A19 2.18654 0.00000 0.00039 -0.00028 0.00011 2.18665 A20 2.02076 -0.00011 0.00009 -0.00036 -0.00027 2.02049 A21 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12299 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 1.11916 -0.00005 0.00091 -0.00109 -0.00019 1.11897 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00325 -0.00002 0.00038 -0.00033 0.00005 -1.00320 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11916 0.00005 -0.00091 0.00110 0.00019 -1.11897 D6 1.01918 0.00003 -0.00052 0.00077 0.00024 1.01942 D7 -1.01918 -0.00003 0.00052 -0.00076 -0.00024 -1.01942 D8 1.00325 0.00002 -0.00038 0.00033 -0.00005 1.00320 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.05152 0.00005 0.00587 0.00653 0.01240 2.06392 D11 -1.07390 0.00003 0.00559 0.00452 0.01012 -1.06378 D12 -0.08508 0.00006 0.00519 0.00683 0.01202 -0.07306 D13 3.07268 0.00003 0.00491 0.00482 0.00974 3.08242 D14 -2.12601 0.00004 0.00649 0.00624 0.01272 -2.11329 D15 1.03176 0.00002 0.00621 0.00423 0.01044 1.04219 D16 -2.05152 -0.00005 -0.00587 -0.00653 -0.01240 -2.06392 D17 1.07390 -0.00003 -0.00559 -0.00452 -0.01012 1.06378 D18 2.12601 -0.00004 -0.00649 -0.00624 -0.01272 2.11329 D19 -1.03176 -0.00002 -0.00621 -0.00423 -0.01044 -1.04219 D20 0.08508 -0.00006 -0.00519 -0.00683 -0.01202 0.07306 D21 -3.07268 -0.00003 -0.00491 -0.00482 -0.00974 -3.08242 D22 -3.13145 -0.00003 -0.00032 -0.00240 -0.00272 -3.13417 D23 0.01550 -0.00003 -0.00102 -0.00117 -0.00219 0.01331 D24 -0.00650 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 D25 3.14045 0.00000 -0.00073 0.00089 0.00016 3.14061 D26 3.13145 0.00003 0.00032 0.00240 0.00272 3.13417 D27 -0.01550 0.00003 0.00102 0.00117 0.00219 -0.01331 D28 0.00650 0.00001 0.00003 0.00034 0.00037 0.00687 D29 -3.14045 0.00000 0.00073 -0.00089 -0.00016 -3.14061 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016702 0.001800 NO RMS Displacement 0.006325 0.001200 NO Predicted change in Energy=-2.590215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558908 -0.177583 0.505137 2 6 0 0.558907 0.177583 -0.505137 3 1 0 -0.667822 -1.268556 0.565606 4 1 0 -0.241555 0.162648 1.501672 5 1 0 0.241555 -0.162647 -1.501672 6 1 0 0.667822 1.268556 -0.565605 7 6 0 -1.880564 0.446110 0.150684 8 6 0 -2.996648 -0.224830 -0.136415 9 1 0 -1.897613 1.537473 0.120931 10 1 0 -3.922191 0.284000 -0.392459 11 1 0 -3.028815 -1.312759 -0.121024 12 6 0 1.880564 -0.446110 -0.150684 13 6 0 2.996648 0.224830 0.136415 14 1 0 1.897612 -1.537474 -0.120931 15 1 0 3.922191 -0.284001 0.392458 16 1 0 3.028815 1.312758 0.121024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548001 0.000000 3 H 1.098062 2.177768 0.000000 4 H 1.099796 2.160612 1.762460 0.000000 5 H 2.160612 1.099796 2.514684 3.059295 0.000000 6 H 2.177768 1.098062 3.082292 2.514684 1.762460 7 C 1.503797 2.540320 2.140790 2.142865 2.757580 8 C 2.521190 3.597202 2.646814 3.228623 3.514790 9 H 2.209335 2.876761 3.095791 2.557170 3.177937 10 H 3.511468 4.483778 3.730849 4.141200 4.332046 11 H 2.789470 3.903897 2.459207 3.546658 3.731523 12 C 2.540320 1.503797 2.771959 2.757581 2.142865 13 C 3.597202 2.521190 3.980294 3.514790 3.228623 14 H 2.876761 2.209335 2.669289 3.177938 2.557170 15 H 4.483778 3.511468 4.697611 4.332046 4.141200 16 H 3.903897 2.789470 4.530559 3.731523 3.546658 6 7 8 9 10 6 H 0.000000 7 C 2.771960 0.000000 8 C 3.980295 1.333503 0.000000 9 H 2.669289 1.091902 2.092802 0.000000 10 H 4.697611 2.118850 1.086783 2.435915 0.000000 11 H 4.530559 2.118000 1.088513 3.076034 1.849712 12 C 2.140790 3.877236 4.882249 4.275862 5.853501 13 C 2.646814 4.882250 6.016329 5.067253 6.939275 14 H 3.095791 4.275861 5.067253 4.890555 6.104228 15 H 3.730849 5.853501 6.939275 6.104228 7.903989 16 H 2.459207 4.985375 6.223878 4.931550 7.045459 11 12 13 14 15 11 H 0.000000 12 C 4.985374 0.000000 13 C 6.223877 1.333503 0.000000 14 H 4.931549 1.091902 2.092802 0.000000 15 H 7.045458 2.118850 1.086783 2.435915 0.000000 16 H 6.606573 2.118000 1.088513 3.076034 1.849712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559581 -0.207629 -0.492784 2 6 0 -0.559581 0.207629 0.492784 3 1 0 0.672465 -1.299830 -0.483077 4 1 0 0.241054 0.066739 -1.509059 5 1 0 -0.241054 -0.066738 1.509059 6 1 0 -0.672465 1.299830 0.483076 7 6 0 1.878939 0.442339 -0.179349 8 6 0 2.997437 -0.204718 0.150058 9 1 0 1.892017 1.533415 -0.219757 10 1 0 3.921108 0.322866 0.372733 11 1 0 3.033560 -1.291264 0.204568 12 6 0 -1.878938 -0.442339 0.179349 13 6 0 -2.997437 0.204717 -0.150058 14 1 0 -1.892017 -1.533415 0.219757 15 1 0 -3.921108 -0.322867 -0.372732 16 1 0 -3.033561 1.291264 -0.204568 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2452918 1.3358308 1.3156347 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5179090254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. SCF Done: E(RB3LYP) = -234.611708786 A.U. after 8 cycles Convg = 0.7074D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000190208 -0.000193544 0.000234989 2 6 -0.000190208 0.000193544 -0.000234993 3 1 -0.000015643 0.000051589 -0.000060964 4 1 -0.000033989 0.000013060 -0.000057084 5 1 0.000033987 -0.000013064 0.000057083 6 1 0.000015644 -0.000051592 0.000060962 7 6 -0.000236024 0.000136018 -0.000049859 8 6 0.000029278 -0.000051543 0.000068135 9 1 0.000085377 -0.000016993 -0.000003196 10 1 -0.000044232 -0.000006343 -0.000021977 11 1 -0.000025641 -0.000005537 -0.000022252 12 6 0.000236026 -0.000136015 0.000049869 13 6 -0.000029279 0.000051546 -0.000068131 14 1 -0.000085380 0.000016995 0.000003192 15 1 0.000044233 0.000006342 0.000021975 16 1 0.000025642 0.000005536 0.000022252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236026 RMS 0.000099199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204346 RMS 0.000048561 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= -5.26D-06 DEPred=-2.59D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.6505D-01 1.1850D-01 Trust test= 2.03D+00 RLast= 3.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00650 0.01705 0.01750 Eigenvalues --- 0.03144 0.03198 0.03198 0.03298 0.04026 Eigenvalues --- 0.04029 0.05352 0.05392 0.09188 0.09338 Eigenvalues --- 0.12843 0.12914 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16219 0.21789 0.21943 Eigenvalues --- 0.22000 0.22081 0.27536 0.31472 0.32668 Eigenvalues --- 0.35132 0.35327 0.35421 0.35460 0.36363 Eigenvalues --- 0.36415 0.36648 0.36708 0.36808 0.37805 Eigenvalues --- 0.62900 0.68556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51753236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50243 -0.45530 -0.16057 0.11345 Iteration 1 RMS(Cart)= 0.00314910 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92530 0.00010 0.00005 0.00010 0.00015 2.92545 R2 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R4 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R5 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R8 2.51995 0.00006 0.00032 -0.00029 0.00003 2.51999 R9 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R10 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R11 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R12 2.51995 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A2 1.88810 0.00000 0.00009 0.00009 0.00018 1.88828 A3 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A4 1.86093 0.00003 0.00031 0.00025 0.00056 1.86149 A5 1.91545 -0.00001 -0.00030 0.00008 -0.00022 1.91523 A6 1.91652 -0.00001 -0.00018 -0.00025 -0.00043 1.91609 A7 1.88810 0.00000 0.00009 0.00009 0.00018 1.88828 A8 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A9 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A10 1.86093 0.00003 0.00031 0.00025 0.00056 1.86149 A11 1.91652 -0.00001 -0.00018 -0.00025 -0.00043 1.91609 A12 1.91545 -0.00001 -0.00030 0.00008 -0.00022 1.91523 A13 2.18665 0.00000 0.00010 -0.00010 0.00000 2.18665 A14 2.02049 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A15 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A16 2.12696 0.00002 -0.00008 0.00013 0.00005 2.12702 A17 2.12299 0.00002 0.00034 -0.00012 0.00022 2.12322 A18 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A19 2.18665 0.00000 0.00010 -0.00010 0.00000 2.18665 A20 2.02049 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00013 0.00005 2.12702 A23 2.12299 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 1.11897 -0.00004 -0.00050 -0.00033 -0.00083 1.11814 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00320 -0.00002 -0.00030 -0.00001 -0.00031 -1.00351 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11897 0.00004 0.00050 0.00033 0.00083 -1.11814 D6 1.01942 0.00002 0.00020 0.00033 0.00052 1.01995 D7 -1.01942 -0.00002 -0.00020 -0.00033 -0.00052 -1.01995 D8 1.00320 0.00002 0.00030 0.00001 0.00031 1.00351 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06392 0.00001 0.00531 0.00053 0.00583 2.06976 D11 -1.06378 0.00002 0.00444 0.00145 0.00589 -1.05789 D12 -0.07306 0.00002 0.00535 0.00059 0.00595 -0.06712 D13 3.08242 0.00003 0.00448 0.00152 0.00600 3.08842 D14 -2.11329 0.00000 0.00526 0.00039 0.00565 -2.10764 D15 1.04219 0.00001 0.00439 0.00131 0.00571 1.04790 D16 -2.06392 -0.00001 -0.00531 -0.00053 -0.00583 -2.06976 D17 1.06378 -0.00002 -0.00444 -0.00145 -0.00589 1.05789 D18 2.11329 0.00000 -0.00526 -0.00039 -0.00565 2.10764 D19 -1.04219 -0.00001 -0.00439 -0.00131 -0.00571 -1.04790 D20 0.07306 -0.00002 -0.00535 -0.00059 -0.00595 0.06712 D21 -3.08242 -0.00003 -0.00448 -0.00152 -0.00600 -3.08842 D22 -3.13417 0.00002 -0.00083 0.00101 0.00018 -3.13399 D23 0.01331 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D24 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D25 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 D26 3.13417 -0.00002 0.00083 -0.00101 -0.00018 3.13399 D27 -0.01331 0.00001 0.00093 -0.00016 0.00077 -0.01254 D28 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D29 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13977 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008304 0.001800 NO RMS Displacement 0.003149 0.001200 NO Predicted change in Energy=-7.932229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559525 -0.179012 0.504008 2 6 0 0.559525 0.179012 -0.504009 3 1 0 -0.668467 -1.270048 0.561507 4 1 0 -0.243988 0.159260 1.501690 5 1 0 0.243988 -0.159260 -1.501690 6 1 0 0.668466 1.270048 -0.561507 7 6 0 -1.881188 0.445399 0.149105 8 6 0 -2.998339 -0.225049 -0.135056 9 1 0 -1.896335 1.536676 0.116537 10 1 0 -3.923597 0.284119 -0.391724 11 1 0 -3.031778 -1.312901 -0.117443 12 6 0 1.881188 -0.445399 -0.149105 13 6 0 2.998339 0.225049 0.135056 14 1 0 1.896335 -1.536677 -0.116537 15 1 0 3.923597 -0.284119 0.391724 16 1 0 3.031778 1.312901 0.117443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548080 0.000000 3 H 1.097968 2.177857 0.000000 4 H 1.099710 2.160752 1.762682 0.000000 5 H 2.160752 1.099710 2.514598 3.059391 0.000000 6 H 2.177857 1.097968 3.082310 2.514598 1.762682 7 C 1.504208 2.540591 2.140918 2.142846 2.758099 8 C 2.521574 3.599693 2.646796 3.226931 3.519190 9 H 2.209250 2.873948 3.095700 2.558550 3.174247 10 H 3.511952 4.485760 3.730946 4.140064 4.335594 11 H 2.789971 3.908030 2.459279 3.544098 3.738672 12 C 2.540591 1.504208 2.772319 2.758099 2.142846 13 C 3.599693 2.521574 3.982793 3.519190 3.226931 14 H 2.873948 2.209250 2.666279 3.174247 2.558550 15 H 4.485760 3.511952 4.699780 4.335594 4.140064 16 H 3.908030 2.789971 4.534383 3.738672 3.544098 6 7 8 9 10 6 H 0.000000 7 C 2.772319 0.000000 8 C 3.982793 1.333519 0.000000 9 H 2.666279 1.091868 2.093177 0.000000 10 H 4.699780 2.118948 1.086846 2.436600 0.000000 11 H 4.534383 2.118141 1.088508 3.076372 1.849606 12 C 2.140918 3.877877 4.884520 4.274210 5.855476 13 C 2.646796 4.884520 6.019609 5.067400 6.942203 14 H 3.095700 4.274210 5.067400 4.887144 6.104313 15 H 3.730946 5.855476 6.942203 6.104313 7.906652 16 H 2.459279 4.989068 6.228271 4.933192 7.049460 11 12 13 14 15 11 H 0.000000 12 C 4.989068 0.000000 13 C 6.228271 1.333519 0.000000 14 H 4.933192 1.091868 2.093177 0.000000 15 H 7.049460 2.118948 1.086846 2.436600 0.000000 16 H 6.611862 2.118141 1.088508 3.076372 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560300 -0.212141 -0.490101 2 6 0 -0.560300 0.212141 0.490101 3 1 0 0.673514 -1.304071 -0.470037 4 1 0 0.243599 0.053237 -1.509236 5 1 0 -0.243599 -0.053237 1.509236 6 1 0 -0.673514 1.304071 0.470037 7 6 0 1.879456 0.441047 -0.180566 8 6 0 2.999175 -0.203170 0.150324 9 1 0 1.890332 1.531935 -0.225530 10 1 0 3.922395 0.326544 0.370098 11 1 0 3.036869 -1.289389 0.209956 12 6 0 -1.879456 -0.441047 0.180566 13 6 0 -2.999175 0.203170 -0.150324 14 1 0 -1.890332 -1.531935 0.225530 15 1 0 -3.922395 -0.326544 -0.370097 16 1 0 -3.036869 1.289389 -0.209956 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773229 1.3347697 1.3143455 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860147635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4446D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000015163 -0.000016991 0.000038042 2 6 -0.000015163 0.000016993 -0.000038039 3 1 -0.000000715 0.000004073 -0.000009306 4 1 0.000008691 -0.000003705 -0.000002490 5 1 -0.000008690 0.000003705 0.000002490 6 1 0.000000714 -0.000004072 0.000009305 7 6 -0.000023043 -0.000006501 -0.000028241 8 6 0.000015067 0.000013536 -0.000005747 9 1 0.000008938 0.000001394 0.000017403 10 1 -0.000009784 -0.000007524 0.000010107 11 1 -0.000002507 -0.000005683 0.000005344 12 6 0.000023044 0.000006500 0.000028237 13 6 -0.000015068 -0.000013537 0.000005745 14 1 -0.000008937 -0.000001395 -0.000017402 15 1 0.000009783 0.000007524 -0.000010105 16 1 0.000002507 0.000005683 -0.000005344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038042 RMS 0.000013972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015790 RMS 0.000006742 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= -1.56D-06 DEPred=-7.93D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.6505D-01 6.1366D-02 Trust test= 1.97D+00 RLast= 2.05D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00650 0.01705 0.01765 Eigenvalues --- 0.03144 0.03198 0.03198 0.03340 0.04028 Eigenvalues --- 0.04033 0.04860 0.05392 0.09213 0.09337 Eigenvalues --- 0.12842 0.12936 0.14611 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16090 0.21612 0.21944 Eigenvalues --- 0.22000 0.22060 0.27255 0.30189 0.31472 Eigenvalues --- 0.35058 0.35327 0.35420 0.35421 0.36363 Eigenvalues --- 0.36420 0.36648 0.36708 0.36808 0.37865 Eigenvalues --- 0.62900 0.68096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.40869219D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90633 0.19538 -0.13777 0.03214 0.00393 Iteration 1 RMS(Cart)= 0.00008914 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R3 2.07815 0.00000 -0.00002 0.00001 -0.00002 2.07813 R4 2.84254 0.00001 0.00006 0.00002 0.00007 2.84261 R5 2.07815 0.00000 -0.00002 0.00001 -0.00002 2.07813 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R7 2.84254 0.00001 0.00006 0.00002 0.00007 2.84261 R8 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R11 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 -0.00001 0.00001 2.05699 A1 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A2 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A3 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A4 1.86149 0.00000 0.00009 0.00000 0.00009 1.86158 A5 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A6 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A7 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A9 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A10 1.86149 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A12 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A13 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A14 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A15 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A16 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A18 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D6 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D7 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D8 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D11 -1.05789 0.00000 -0.00029 -0.00001 -0.00029 -1.05819 D12 -0.06712 0.00001 -0.00006 0.00008 0.00003 -0.06709 D13 3.08842 0.00000 -0.00022 0.00004 -0.00018 3.08824 D14 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D15 1.04790 -0.00001 -0.00034 0.00002 -0.00033 1.04757 D16 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D17 1.05789 0.00000 0.00029 0.00001 0.00029 1.05819 D18 2.10764 0.00000 0.00018 -0.00006 0.00012 2.10776 D19 -1.04790 0.00001 0.00034 -0.00002 0.00033 -1.04757 D20 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D21 -3.08842 0.00000 0.00022 -0.00004 0.00018 -3.08824 D22 -3.13399 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D23 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D24 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 D25 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D26 3.13399 0.00001 0.00017 0.00004 0.00021 3.13420 D27 -0.01254 0.00000 0.00000 -0.00005 -0.00005 -0.01259 D28 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D29 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.717103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,6) 1.098 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.611 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1907 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6752 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6557 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7347 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7837 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.1907 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.611 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6752 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6557 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.7837 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7347 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2857 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7288 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9808 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.869 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6515 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4789 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2857 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7288 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9808 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 64.0646 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -57.4967 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -64.0646 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 58.4387 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.4387 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 57.4967 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 118.5883 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -60.6127 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -3.8455 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 176.9535 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -120.7588 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 60.0402 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -118.5883 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 60.6127 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 120.7588 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -60.0402 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 3.8455 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -176.9535 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.5642 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.7186 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.387 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8958 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.5642 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.7186 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.387 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559525 -0.179012 0.504008 2 6 0 0.559525 0.179012 -0.504009 3 1 0 -0.668467 -1.270048 0.561507 4 1 0 -0.243988 0.159260 1.501690 5 1 0 0.243988 -0.159260 -1.501690 6 1 0 0.668466 1.270048 -0.561507 7 6 0 -1.881188 0.445399 0.149105 8 6 0 -2.998339 -0.225049 -0.135056 9 1 0 -1.896335 1.536676 0.116537 10 1 0 -3.923597 0.284119 -0.391724 11 1 0 -3.031778 -1.312901 -0.117443 12 6 0 1.881188 -0.445399 -0.149105 13 6 0 2.998339 0.225049 0.135056 14 1 0 1.896335 -1.536677 -0.116537 15 1 0 3.923597 -0.284119 0.391724 16 1 0 3.031778 1.312901 0.117443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548080 0.000000 3 H 1.097968 2.177857 0.000000 4 H 1.099710 2.160752 1.762682 0.000000 5 H 2.160752 1.099710 2.514598 3.059391 0.000000 6 H 2.177857 1.097968 3.082310 2.514598 1.762682 7 C 1.504208 2.540591 2.140918 2.142846 2.758099 8 C 2.521574 3.599693 2.646796 3.226931 3.519190 9 H 2.209250 2.873948 3.095700 2.558550 3.174247 10 H 3.511952 4.485760 3.730946 4.140064 4.335594 11 H 2.789971 3.908030 2.459279 3.544098 3.738672 12 C 2.540591 1.504208 2.772319 2.758099 2.142846 13 C 3.599693 2.521574 3.982793 3.519190 3.226931 14 H 2.873948 2.209250 2.666279 3.174247 2.558550 15 H 4.485760 3.511952 4.699780 4.335594 4.140064 16 H 3.908030 2.789971 4.534383 3.738672 3.544098 6 7 8 9 10 6 H 0.000000 7 C 2.772319 0.000000 8 C 3.982793 1.333519 0.000000 9 H 2.666279 1.091868 2.093177 0.000000 10 H 4.699780 2.118948 1.086846 2.436600 0.000000 11 H 4.534383 2.118141 1.088508 3.076372 1.849606 12 C 2.140918 3.877877 4.884520 4.274210 5.855476 13 C 2.646796 4.884520 6.019609 5.067400 6.942203 14 H 3.095700 4.274210 5.067400 4.887144 6.104313 15 H 3.730946 5.855476 6.942203 6.104313 7.906652 16 H 2.459279 4.989068 6.228271 4.933192 7.049460 11 12 13 14 15 11 H 0.000000 12 C 4.989068 0.000000 13 C 6.228271 1.333519 0.000000 14 H 4.933192 1.091868 2.093177 0.000000 15 H 7.049460 2.118948 1.086846 2.436600 0.000000 16 H 6.611862 2.118141 1.088508 3.076372 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560300 -0.212141 -0.490101 2 6 0 -0.560300 0.212141 0.490101 3 1 0 0.673514 -1.304071 -0.470037 4 1 0 0.243599 0.053237 -1.509236 5 1 0 -0.243599 -0.053237 1.509236 6 1 0 -0.673514 1.304071 0.470037 7 6 0 1.879456 0.441047 -0.180566 8 6 0 2.999175 -0.203170 0.150324 9 1 0 1.890332 1.531935 -0.225530 10 1 0 3.922395 0.326544 0.370098 11 1 0 3.036869 -1.289389 0.209956 12 6 0 -1.879456 -0.441047 0.180566 13 6 0 -2.999175 0.203170 -0.150324 14 1 0 -1.890332 -1.531935 0.225530 15 1 0 -3.922395 -0.326544 -0.370097 16 1 0 -3.036869 1.289389 -0.209956 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773229 1.3347697 1.3143455 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24367 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70384 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054532 0.351929 0.367802 0.363104 -0.044004 -0.038447 2 C 0.351929 5.054532 -0.038447 -0.044004 0.363104 0.367802 3 H 0.367802 -0.038447 0.597703 -0.035495 -0.004591 0.005350 4 H 0.363104 -0.044004 -0.035495 0.596272 0.006301 -0.004591 5 H -0.044004 0.363104 -0.004591 0.006301 0.596272 -0.035495 6 H -0.038447 0.367802 0.005350 -0.004591 -0.035495 0.597703 7 C 0.388361 -0.041030 -0.037947 -0.032391 0.000502 -0.002065 8 C -0.032343 -0.001595 -0.006775 0.000816 0.001651 0.000082 9 H -0.056899 -0.002107 0.005400 -0.001951 -0.000168 0.004042 10 H 0.004904 -0.000103 0.000054 -0.000207 -0.000051 0.000005 11 H -0.012413 0.000191 0.007093 0.000154 0.000066 0.000020 12 C -0.041030 0.388361 -0.002065 0.000502 -0.032391 -0.037947 13 C -0.001595 -0.032343 0.000082 0.001651 0.000816 -0.006775 14 H -0.002107 -0.056899 0.004042 -0.000168 -0.001951 0.005400 15 H -0.000103 0.004904 0.000005 -0.000051 -0.000207 0.000054 16 H 0.000191 -0.012413 0.000020 0.000066 0.000154 0.007093 7 8 9 10 11 12 1 C 0.388361 -0.032343 -0.056899 0.004904 -0.012413 -0.041030 2 C -0.041030 -0.001595 -0.002107 -0.000103 0.000191 0.388361 3 H -0.037947 -0.006775 0.005400 0.000054 0.007093 -0.002065 4 H -0.032391 0.000816 -0.001951 -0.000207 0.000154 0.000502 5 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.032391 6 H -0.002065 0.000082 0.004042 0.000005 0.000020 -0.037947 7 C 4.770391 0.684987 0.367101 -0.024702 -0.035268 0.003959 8 C 0.684987 5.007051 -0.047489 0.365379 0.368717 -0.000045 9 H 0.367101 -0.047489 0.610143 -0.008201 0.006120 0.000030 10 H -0.024702 0.365379 -0.008201 0.568439 -0.043773 0.000002 11 H -0.035268 0.368717 0.006120 -0.043773 0.574892 -0.000008 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 4.770391 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684987 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367101 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C -0.001595 -0.002107 -0.000103 0.000191 2 C -0.032343 -0.056899 0.004904 -0.012413 3 H 0.000082 0.004042 0.000005 0.000020 4 H 0.001651 -0.000168 -0.000051 0.000066 5 H 0.000816 -0.001951 -0.000207 0.000154 6 H -0.006775 0.005400 0.000054 0.007093 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007051 -0.047489 0.365379 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 C -0.301883 3 H 0.137768 4 H 0.149993 5 H 0.149993 6 H 0.137768 7 C -0.041878 8 C -0.340435 9 H 0.123972 10 H 0.138254 11 H 0.134209 12 C -0.041878 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 2 C -0.014121 7 C 0.082093 8 C -0.067972 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2716 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= 1.1432 YZ= -0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= 1.1432 YZ= -0.4381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5340 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= 8.2919 XXXZ= 27.3124 YYYX= -1.1986 YYYZ= -0.9522 ZZZX= -0.3392 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9067 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= 0.4446 ZZXY= 0.0973 N-N= 2.114860147635D+02 E-N=-9.649386136314D+02 KE= 2.322231005191D+02 1|1|UNPC-CHWS-136|FOpt|RB3LYP|6-31G(d)|C6H10|MH2710|11-Mar-2013|0||# o pt b3lyp/6-31g(d) geom=connectivity||hexadiene-anti2-631-opti||0,1|C,- 0.5595251395,-0.1790124485,0.5040084699|C,0.5595249056,0.1790122675,-0 .5040085612|H,-0.668466603,-1.270047912,0.5615069366|H,-0.2439879007,0 .1592602387,1.5016903703|H,0.2439876626,-0.1592604066,-1.5016904659|H, 0.6684663798,1.270047729,-0.5615070181|C,-1.8811884537,0.4453990396,0. 1491045671|C,-2.998339076,-0.225049488,-0.1350560803|H,-1.896335468,1. 5366763257,0.1165369416|H,-3.92359727,0.2841188178,-0.3917241488|H,-3. 0317782754,-1.3129007676,-0.1174434528|C,1.8811882187,-0.4453992223,-0 .1491046568|C,2.9983388713,0.2250492945,0.1350559022|H,1.8963352142,-1 .5366765074,-0.1165370033|H,3.9235970741,-0.2841190226,0.3917239178|H, 3.0317781,1.3129005722,0.1174432117||Version=EM64W-G09RevC.01|State=1- A|HF=-234.6117103|RMSD=4.446e-009|RMSF=1.397e-005|Dipole=0.,0.,0.|Quad rupole=-0.1052686,1.8402286,-1.73496,-0.0635193,0.8555425,0.0767399|PG =C01 [X(C6H10)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 18:04:44 2013.