Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_gauche2_631gd.chk Default route: MaxDisk=10GB -------------------------------------- # 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12836 -0.76471 1.07457 H 0.2804 -1.18102 1.99167 H -1.19675 -0.95351 1.07921 C 0.51031 -1.44584 -0.10996 C -0.12836 -2.19126 -0.98598 H 1.57044 -1.28889 -0.21502 H 0.37807 -2.65523 -1.81072 H -1.18621 -2.36719 -0.91698 C 0.12836 2.19126 -0.98598 H -0.37807 2.65523 -1.81072 H 1.18621 2.36719 -0.91698 C -0.51031 1.44584 -0.10996 C 0.12836 0.76471 1.07457 H -1.57044 1.28889 -0.21502 H -0.2804 1.18102 1.99167 H 1.19675 0.95351 1.07921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5083 estimate D2E/DX2 ! ! R4 R(1,13) 1.5508 estimate D2E/DX2 ! ! R5 R(4,5) 1.3157 estimate D2E/DX2 ! ! R6 R(4,6) 1.0768 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3157 estimate D2E/DX2 ! ! R12 R(12,13) 1.5083 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.087 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4615 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2943 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.389 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9835 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.5499 estimate D2E/DX2 ! ! A6 A(4,1,13) 112.0405 estimate D2E/DX2 ! ! A7 A(1,4,5) 124.9752 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.32 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.7048 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8382 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8623 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.2993 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2993 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8382 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8623 estimate D2E/DX2 ! ! A16 A(9,12,13) 124.9752 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7048 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.32 estimate D2E/DX2 ! ! A19 A(1,13,12) 112.0405 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.389 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.5499 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.2943 estimate D2E/DX2 ! ! A23 A(12,13,16) 109.9835 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.4615 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 115.9105 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -64.0448 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.8382 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.2065 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -123.9357 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 56.109 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -175.1506 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -54.4706 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 62.5047 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -58.1753 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 62.5047 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 179.4799 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 64.1694 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -175.1506 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -58.1753 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.8393 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.3267 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.1142 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.7198 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.8393 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1142 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.3267 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7198 estimate D2E/DX2 ! ! D24 D(9,12,13,1) -123.9357 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 115.9105 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -1.8382 estimate D2E/DX2 ! ! D27 D(14,12,13,1) 56.109 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -64.0448 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 178.2065 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 -0.128362 -0.764712 1.074571 2 1 0 0.280402 -1.181022 1.991672 3 1 0 -1.196746 -0.953509 1.079211 4 6 0 0.510307 -1.445840 -0.109956 5 6 0 -0.128362 -2.191261 -0.985976 6 1 0 1.570442 -1.288886 -0.215015 7 1 0 0.378068 -2.655232 -1.810717 8 1 0 -1.186207 -2.367192 -0.916981 9 6 0 0.128362 2.191261 -0.985976 10 1 0 -0.378068 2.655232 -1.810717 11 1 0 1.186207 2.367192 -0.916981 12 6 0 -0.510307 1.445840 -0.109956 13 6 0 0.128362 0.764712 1.074571 14 1 0 -1.570442 1.288886 -0.215015 15 1 0 -0.280402 1.181022 1.991672 16 1 0 1.196746 0.953509 1.079211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.506172 3.170814 2.634098 1.315660 0.000000 6 H 2.196298 2.558379 3.073244 1.076828 2.072341 7 H 3.486463 4.079338 3.705075 2.091101 1.073284 8 H 2.766452 3.466728 2.446098 2.092448 1.074592 9 C 3.612414 4.501311 3.988795 3.760558 4.390035 10 H 4.481435 5.441378 4.695203 4.527758 4.922504 11 H 3.937410 4.676598 4.548659 3.955672 4.744718 12 C 2.536834 3.455787 2.764452 3.066507 3.760558 13 C 1.550821 2.156402 2.169842 2.536834 3.612414 14 H 2.821328 3.794145 2.615914 3.437918 3.845179 15 H 2.156402 2.427705 2.495695 3.455787 4.501311 16 H 2.169842 2.495695 3.060314 2.764452 3.988795 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042140 1.824469 0.000000 9 C 3.845179 4.922504 4.744718 0.000000 10 H 4.679639 5.364025 5.164939 1.073284 0.000000 11 H 3.742633 5.164939 5.295540 1.074592 1.824469 12 C 3.437918 4.527758 3.955672 1.315660 2.091101 13 C 2.821328 4.481435 3.937410 2.506172 3.486463 14 H 4.063257 4.679639 3.742633 2.072341 2.415558 15 H 3.794145 5.441378 4.676598 3.170814 4.079338 16 H 2.615914 4.695203 4.548659 2.634098 3.705075 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042140 1.076828 2.196298 0.000000 15 H 3.466728 2.130687 1.086957 2.558379 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 0.764712 1.074571 2 1 0 -0.280402 1.181022 1.991672 3 1 0 1.196746 0.953509 1.079211 4 6 0 -0.510307 1.445840 -0.109956 5 6 0 0.128362 2.191261 -0.985976 6 1 0 -1.570442 1.288886 -0.215015 7 1 0 -0.378068 2.655232 -1.810717 8 1 0 1.186207 2.367192 -0.916981 9 6 0 -0.128362 -2.191261 -0.985976 10 1 0 0.378068 -2.655232 -1.810717 11 1 0 -1.186207 -2.367192 -0.916981 12 6 0 0.510307 -1.445840 -0.109956 13 6 0 -0.128362 -0.764712 1.074571 14 1 0 1.570442 -1.288886 -0.215015 15 1 0 0.280402 -1.181022 1.991672 16 1 0 -1.196746 -0.953509 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446612 2.1866092 1.7839105 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382891581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608514150 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17975 -10.17974 -10.16735 Alpha occ. eigenvalues -- -10.16735 -0.81021 -0.76656 -0.71253 -0.63020 Alpha occ. eigenvalues -- -0.55488 -0.55253 -0.46845 -0.45750 -0.43190 Alpha occ. eigenvalues -- -0.43000 -0.39516 -0.36990 -0.35443 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25226 -0.25083 Alpha virt. eigenvalues -- 0.02964 0.03181 0.11461 0.11643 0.13432 Alpha virt. eigenvalues -- 0.14773 0.15775 0.17840 0.18517 0.19581 Alpha virt. eigenvalues -- 0.19852 0.20364 0.23873 0.29405 0.31165 Alpha virt. eigenvalues -- 0.36929 0.39080 0.48914 0.49286 0.51608 Alpha virt. eigenvalues -- 0.53756 0.53780 0.58478 0.62044 0.63269 Alpha virt. eigenvalues -- 0.65864 0.66187 0.68780 0.68809 0.71674 Alpha virt. eigenvalues -- 0.75680 0.77662 0.81314 0.86272 0.86397 Alpha virt. eigenvalues -- 0.86836 0.88986 0.90592 0.92551 0.93765 Alpha virt. eigenvalues -- 0.95163 0.96171 0.99101 0.99548 1.11883 Alpha virt. eigenvalues -- 1.12333 1.17491 1.24866 1.33247 1.36263 Alpha virt. eigenvalues -- 1.38604 1.48142 1.49711 1.61342 1.63269 Alpha virt. eigenvalues -- 1.67990 1.71174 1.76379 1.86875 1.89633 Alpha virt. eigenvalues -- 1.90127 1.96647 1.99659 2.00472 2.03516 Alpha virt. eigenvalues -- 2.13809 2.17523 2.21715 2.24348 2.26908 Alpha virt. eigenvalues -- 2.34655 2.37856 2.46502 2.48198 2.52279 Alpha virt. eigenvalues -- 2.60263 2.61665 2.78685 2.81646 2.89448 Alpha virt. eigenvalues -- 2.91909 4.09941 4.16416 4.19591 4.36677 Alpha virt. eigenvalues -- 4.38874 4.51838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063883 0.363075 0.369606 0.400153 -0.033107 -0.060781 2 H 0.363075 0.599557 -0.034808 -0.035181 0.000450 -0.001325 3 H 0.369606 -0.034808 0.595010 -0.039294 -0.006834 0.005627 4 C 0.400153 -0.035181 -0.039294 4.737514 0.697563 0.369080 5 C -0.033107 0.000450 -0.006834 0.697563 4.993677 -0.048272 6 H -0.060781 -0.001325 0.005627 0.369080 -0.048272 0.614492 7 H 0.005537 -0.000230 0.000044 -0.023835 0.365811 -0.009170 8 H -0.014285 0.000217 0.007303 -0.034892 0.370073 0.006736 9 C -0.000997 -0.000107 0.000194 0.001583 -0.000214 0.000304 10 H -0.000152 0.000004 0.000004 -0.000030 0.000015 0.000001 11 H 0.000264 -0.000009 0.000017 -0.000019 0.000009 0.000022 12 C -0.048086 0.005061 -0.005945 0.002089 0.001583 -0.000606 13 C 0.339685 -0.036524 -0.037146 -0.048086 -0.000997 -0.001661 14 H -0.001661 -0.000050 0.004147 -0.000606 0.000304 0.000046 15 H -0.036524 -0.003046 -0.002655 0.005061 -0.000107 -0.000050 16 H -0.037146 -0.002655 0.005347 -0.005945 0.000194 0.004147 7 8 9 10 11 12 1 C 0.005537 -0.014285 -0.000997 -0.000152 0.000264 -0.048086 2 H -0.000230 0.000217 -0.000107 0.000004 -0.000009 0.005061 3 H 0.000044 0.007303 0.000194 0.000004 0.000017 -0.005945 4 C -0.023835 -0.034892 0.001583 -0.000030 -0.000019 0.002089 5 C 0.365811 0.370073 -0.000214 0.000015 0.000009 0.001583 6 H -0.009170 0.006736 0.000304 0.000001 0.000022 -0.000606 7 H 0.571819 -0.046164 0.000015 0.000000 0.000000 -0.000030 8 H -0.046164 0.578668 0.000009 0.000000 0.000000 -0.000019 9 C 0.000015 0.000009 4.993677 0.365811 0.370073 0.697563 10 H 0.000000 0.000000 0.365811 0.571819 -0.046164 -0.023835 11 H 0.000000 0.000000 0.370073 -0.046164 0.578668 -0.034892 12 C -0.000030 -0.000019 0.697563 -0.023835 -0.034892 4.737514 13 C -0.000152 0.000264 -0.033107 0.005537 -0.014285 0.400153 14 H 0.000001 0.000022 -0.048272 -0.009170 0.006736 0.369080 15 H 0.000004 -0.000009 0.000450 -0.000230 0.000217 -0.035181 16 H 0.000004 0.000017 -0.006834 0.000044 0.007303 -0.039294 13 14 15 16 1 C 0.339685 -0.001661 -0.036524 -0.037146 2 H -0.036524 -0.000050 -0.003046 -0.002655 3 H -0.037146 0.004147 -0.002655 0.005347 4 C -0.048086 -0.000606 0.005061 -0.005945 5 C -0.000997 0.000304 -0.000107 0.000194 6 H -0.001661 0.000046 -0.000050 0.004147 7 H -0.000152 0.000001 0.000004 0.000004 8 H 0.000264 0.000022 -0.000009 0.000017 9 C -0.033107 -0.048272 0.000450 -0.006834 10 H 0.005537 -0.009170 -0.000230 0.000044 11 H -0.014285 0.006736 0.000217 0.007303 12 C 0.400153 0.369080 -0.035181 -0.039294 13 C 5.063883 -0.060781 0.363075 0.369606 14 H -0.060781 0.614492 -0.001325 0.005627 15 H 0.363075 -0.001325 0.599557 -0.034808 16 H 0.369606 0.005627 -0.034808 0.595010 Mulliken charges: 1 1 C -0.309464 2 H 0.145568 3 H 0.139383 4 C -0.025156 5 C -0.340148 6 H 0.121410 7 H 0.136346 8 H 0.132061 9 C -0.340148 10 H 0.136346 11 H 0.132061 12 C -0.025156 13 C -0.309464 14 H 0.121410 15 H 0.145568 16 H 0.139383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024512 4 C 0.096254 5 C -0.071742 9 C -0.071742 12 C 0.096254 13 C -0.024512 Electronic spatial extent (au): = 733.6362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4319 Tot= 0.4319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7818 YY= -40.3670 ZZ= -37.4090 XY= 0.4718 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0708 YY= -2.5144 ZZ= 0.4436 XY= 0.4718 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3302 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5960 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0751 XYZ= 0.5289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.8319 YYYY= -688.9527 ZZZZ= -249.8993 XXXY= 9.4240 XXXZ= 0.0000 YYYX= 14.6727 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.3033 XXZZ= -59.4183 YYZZ= -137.7104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5397 N-N= 2.187382891581D+02 E-N=-9.797446666803D+02 KE= 2.325023087956D+02 Symmetry A KE= 1.173237719591D+02 Symmetry B KE= 1.151785368365D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008281131 0.006281632 -0.008550995 2 1 0.002363266 -0.003029380 0.007535806 3 1 -0.007965918 -0.002217444 0.000512719 4 6 -0.001950614 0.009401262 0.017438010 5 6 -0.004475018 -0.006780016 -0.008531804 6 1 0.010212575 0.001348700 -0.001339174 7 1 0.004581066 -0.004444168 -0.007800129 8 1 -0.009816248 -0.001637645 0.000735567 9 6 0.004475018 0.006780016 -0.008531804 10 1 -0.004581066 0.004444168 -0.007800129 11 1 0.009816248 0.001637645 0.000735567 12 6 0.001950614 -0.009401262 0.017438010 13 6 -0.008281131 -0.006281632 -0.008550995 14 1 -0.010212575 -0.001348700 -0.001339174 15 1 -0.002363266 0.003029380 0.007535806 16 1 0.007965918 0.002217444 0.000512719 ------------------------------------------------------------------- Cartesian Forces: Max 0.017438010 RMS 0.006968591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022389338 RMS 0.005363764 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31523 0.31523 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-4.37479491D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03955459 RMS(Int)= 0.00019056 Iteration 2 RMS(Cart)= 0.00026437 RMS(Int)= 0.00002499 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002499 ClnCor: largest displacement from symmetrization is 3.10D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00841 0.00000 0.02361 0.02361 2.07766 R2 2.05025 0.00823 0.00000 0.02297 0.02297 2.07322 R3 2.85025 -0.00006 0.00000 -0.00018 -0.00018 2.85007 R4 2.93063 0.00086 0.00000 0.00307 0.00307 2.93370 R5 2.48624 0.02239 0.00000 0.03528 0.03528 2.52152 R6 2.03491 0.01038 0.00000 0.02819 0.02819 2.06310 R7 2.02821 0.01008 0.00000 0.02704 0.02704 2.05526 R8 2.03068 0.00998 0.00000 0.02691 0.02691 2.05759 R9 2.02821 0.01008 0.00000 0.02704 0.02704 2.05526 R10 2.03068 0.00998 0.00000 0.02691 0.02691 2.05759 R11 2.48624 0.02239 0.00000 0.03528 0.03528 2.52152 R12 2.85025 -0.00006 0.00000 -0.00018 -0.00018 2.85007 R13 2.03491 0.01038 0.00000 0.02819 0.02819 2.06310 R14 2.05405 0.00841 0.00000 0.02361 0.02361 2.07766 R15 2.05025 0.00823 0.00000 0.02297 0.02297 2.07322 A1 1.87556 0.00004 0.00000 -0.01077 -0.01080 1.86476 A2 1.90754 -0.00075 0.00000 -0.00094 -0.00094 1.90661 A3 1.89174 -0.00145 0.00000 -0.00733 -0.00736 1.88438 A4 1.91957 -0.00150 0.00000 -0.00477 -0.00486 1.91472 A5 1.91201 -0.00051 0.00000 0.00135 0.00130 1.91330 A6 1.95548 0.00401 0.00000 0.02109 0.02105 1.97652 A7 2.18123 0.00161 0.00000 0.00718 0.00718 2.18840 A8 2.01271 -0.00044 0.00000 -0.00134 -0.00134 2.01137 A9 2.08924 -0.00117 0.00000 -0.00583 -0.00584 2.08341 A10 2.12648 0.00033 0.00000 0.00201 0.00201 2.12849 A11 2.12690 -0.00024 0.00000 -0.00148 -0.00148 2.12542 A12 2.02981 -0.00009 0.00000 -0.00053 -0.00053 2.02928 A13 2.02981 -0.00009 0.00000 -0.00053 -0.00053 2.02928 A14 2.12648 0.00033 0.00000 0.00201 0.00201 2.12849 A15 2.12690 -0.00024 0.00000 -0.00148 -0.00148 2.12542 A16 2.18123 0.00161 0.00000 0.00718 0.00718 2.18840 A17 2.08924 -0.00117 0.00000 -0.00583 -0.00584 2.08341 A18 2.01271 -0.00044 0.00000 -0.00134 -0.00134 2.01137 A19 1.95548 0.00401 0.00000 0.02109 0.02105 1.97652 A20 1.89174 -0.00145 0.00000 -0.00733 -0.00736 1.88438 A21 1.91201 -0.00051 0.00000 0.00135 0.00130 1.91330 A22 1.90754 -0.00075 0.00000 -0.00094 -0.00094 1.90661 A23 1.91957 -0.00150 0.00000 -0.00477 -0.00486 1.91472 A24 1.87556 0.00004 0.00000 -0.01077 -0.01080 1.86476 D1 2.02302 -0.00051 0.00000 -0.00765 -0.00766 2.01536 D2 -1.11779 -0.00054 0.00000 -0.00908 -0.00909 -1.12688 D3 -0.03208 0.00077 0.00000 0.00879 0.00878 -0.02330 D4 3.11029 0.00074 0.00000 0.00736 0.00735 3.11764 D5 -2.16309 -0.00026 0.00000 -0.00397 -0.00395 -2.16704 D6 0.97929 -0.00029 0.00000 -0.00540 -0.00538 0.97390 D7 -3.05695 0.00057 0.00000 0.01880 0.01882 -3.03814 D8 -0.95069 0.00118 0.00000 0.02595 0.02592 -0.92477 D9 1.09091 0.00012 0.00000 0.00964 0.00961 1.10052 D10 -1.01535 -0.00049 0.00000 0.00249 0.00251 -1.01284 D11 1.09091 0.00012 0.00000 0.00964 0.00961 1.10052 D12 3.13252 -0.00094 0.00000 -0.00666 -0.00670 3.12582 D13 1.11997 -0.00004 0.00000 0.01165 0.01171 1.13168 D14 -3.05695 0.00057 0.00000 0.01880 0.01882 -3.03814 D15 -1.01535 -0.00049 0.00000 0.00249 0.00251 -1.01284 D16 -3.13879 -0.00001 0.00000 -0.00053 -0.00053 -3.13932 D17 0.00570 -0.00006 0.00000 -0.00208 -0.00207 0.00363 D18 0.00199 0.00002 0.00000 0.00096 0.00096 0.00295 D19 -3.13670 -0.00003 0.00000 -0.00059 -0.00059 -3.13729 D20 -3.13879 -0.00001 0.00000 -0.00053 -0.00053 -3.13932 D21 0.00199 0.00002 0.00000 0.00096 0.00096 0.00295 D22 0.00570 -0.00006 0.00000 -0.00208 -0.00207 0.00363 D23 -3.13670 -0.00003 0.00000 -0.00059 -0.00059 -3.13729 D24 -2.16309 -0.00026 0.00000 -0.00397 -0.00395 -2.16704 D25 2.02302 -0.00051 0.00000 -0.00765 -0.00766 2.01536 D26 -0.03208 0.00077 0.00000 0.00879 0.00878 -0.02330 D27 0.97929 -0.00029 0.00000 -0.00540 -0.00538 0.97390 D28 -1.11779 -0.00054 0.00000 -0.00908 -0.00909 -1.12688 D29 3.11029 0.00074 0.00000 0.00736 0.00735 3.11764 Item Value Threshold Converged? Maximum Force 0.022389 0.000450 NO RMS Force 0.005364 0.000300 NO Maximum Displacement 0.146046 0.001800 NO RMS Displacement 0.039587 0.001200 NO Predicted change in Energy=-2.216127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125276 -0.766048 1.063810 2 1 0 0.280401 -1.176048 1.999823 3 1 0 -1.204543 -0.962904 1.071960 4 6 0 0.511849 -1.473410 -0.105957 5 6 0 -0.129754 -2.246229 -0.984325 6 1 0 1.587152 -1.318704 -0.214121 7 1 0 0.387182 -2.732516 -1.808440 8 1 0 -1.201804 -2.423952 -0.915941 9 6 0 0.129754 2.246229 -0.984325 10 1 0 -0.387182 2.732516 -1.808440 11 1 0 1.201804 2.423952 -0.915941 12 6 0 -0.511849 1.473410 -0.105957 13 6 0 0.125276 0.766048 1.063810 14 1 0 -1.587152 1.318704 -0.214121 15 1 0 -0.280401 1.176048 1.999823 16 1 0 1.204543 0.962904 1.071960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099452 0.000000 3 H 1.097103 1.763922 0.000000 4 C 1.508192 2.139229 2.143386 0.000000 5 C 2.527017 3.196663 2.651491 1.334329 0.000000 6 H 2.207022 2.574781 3.094214 1.091746 2.097923 7 H 3.518441 4.115442 3.736551 2.121164 1.087595 8 H 2.797673 3.500840 2.467067 2.120427 1.088832 9 C 3.651535 4.543107 4.038217 3.840996 4.499948 10 H 4.534133 5.497764 4.756145 4.625637 5.053053 11 H 3.982042 4.723417 4.605763 4.039994 4.856781 12 C 2.555966 3.475859 2.793374 3.119569 3.840996 13 C 1.552448 2.161462 2.181229 2.555966 3.651535 14 H 2.848926 3.822707 2.646910 3.494768 3.927591 15 H 2.161462 2.418027 2.508004 3.475859 4.543107 16 H 2.181229 2.508004 3.084224 2.793374 4.038217 6 7 8 9 10 6 H 0.000000 7 H 2.445535 0.000000 8 H 3.080974 1.848416 0.000000 9 C 3.927591 5.053053 4.856781 0.000000 10 H 4.780401 5.519621 5.296162 1.087595 0.000000 11 H 3.827339 5.296162 5.411055 1.088832 1.848416 12 C 3.494768 4.625637 4.039994 1.334329 2.121164 13 C 2.848926 4.534133 3.982042 2.527017 3.518441 14 H 4.127000 4.780401 3.827339 2.097923 2.445535 15 H 3.822707 5.497764 4.723417 3.196663 4.115442 16 H 2.646910 4.756145 4.605763 2.651491 3.736551 11 12 13 14 15 11 H 0.000000 12 C 2.120427 0.000000 13 C 2.797673 1.508192 0.000000 14 H 3.080974 1.091746 2.207022 0.000000 15 H 3.500840 2.139229 1.099452 2.574781 0.000000 16 H 2.467067 2.143386 1.097103 3.094214 1.763922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122958 0.766423 1.064921 2 1 0 -0.283957 1.175194 2.000934 3 1 0 1.201625 0.966543 1.073071 4 6 0 -0.516303 1.471855 -0.104846 5 6 0 0.122958 2.246612 -0.983214 6 1 0 -1.591134 1.313897 -0.213010 7 1 0 -0.395446 2.731332 -1.807329 8 1 0 1.194466 2.427577 -0.914830 9 6 0 -0.122958 -2.246612 -0.983214 10 1 0 0.395446 -2.731332 -1.807329 11 1 0 -1.194466 -2.427577 -0.914830 12 6 0 0.516303 -1.471855 -0.104846 13 6 0 -0.122958 -0.766423 1.064921 14 1 0 1.591134 -1.313897 -0.213010 15 1 0 0.283957 -1.175194 2.000934 16 1 0 -1.201625 -0.966543 1.073071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7695775 2.0989501 1.7304368 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5341815417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_gauche2_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001324 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610634056 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001687886 0.001336424 -0.002385597 2 1 -0.000152461 -0.000014675 0.000541299 3 1 -0.000445704 -0.000253895 0.000319889 4 6 -0.001826569 0.000105867 0.001040806 5 6 0.000898853 0.000535953 0.000339272 6 1 0.000035298 -0.000394738 -0.000639609 7 1 0.000047204 0.000247307 0.000554214 8 1 0.000251037 0.000277701 0.000229726 9 6 -0.000898853 -0.000535953 0.000339272 10 1 -0.000047204 -0.000247307 0.000554214 11 1 -0.000251037 -0.000277701 0.000229726 12 6 0.001826569 -0.000105867 0.001040806 13 6 -0.001687886 -0.001336424 -0.002385597 14 1 -0.000035298 0.000394738 -0.000639609 15 1 0.000152461 0.000014675 0.000541299 16 1 0.000445704 0.000253895 0.000319889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385597 RMS 0.000860686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924585 RMS 0.000590324 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= -2.12D-03 DEPred=-2.22D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4261D-01 Trust test= 9.57D-01 RLast= 1.14D-01 DXMaxT set to 3.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01722 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03977 Eigenvalues --- 0.03980 0.05330 0.05388 0.09425 0.09429 Eigenvalues --- 0.12876 0.12899 0.15903 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21654 0.21965 Eigenvalues --- 0.22000 0.22016 0.27520 0.31053 0.31523 Eigenvalues --- 0.34883 0.35167 0.35304 0.35403 0.36375 Eigenvalues --- 0.36380 0.36656 0.36705 0.36818 0.37738 Eigenvalues --- 0.63025 0.67064 RFO step: Lambda=-8.28946537D-05 EMin= 2.30267963D-03 Quartic linear search produced a step of -0.01667. Iteration 1 RMS(Cart)= 0.00801282 RMS(Int)= 0.00002524 Iteration 2 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 ClnCor: largest displacement from symmetrization is 1.25D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07766 0.00041 -0.00039 0.00194 0.00155 2.07921 R2 2.07322 0.00049 -0.00038 0.00213 0.00175 2.07497 R3 2.85007 -0.00180 0.00000 -0.00562 -0.00562 2.84445 R4 2.93370 -0.00189 -0.00005 -0.00664 -0.00669 2.92701 R5 2.52152 -0.00192 -0.00059 -0.00180 -0.00239 2.51913 R6 2.06310 0.00004 -0.00047 0.00106 0.00059 2.06369 R7 2.05526 -0.00051 -0.00045 -0.00044 -0.00090 2.05436 R8 2.05759 -0.00027 -0.00045 0.00018 -0.00027 2.05732 R9 2.05526 -0.00051 -0.00045 -0.00044 -0.00090 2.05436 R10 2.05759 -0.00027 -0.00045 0.00018 -0.00027 2.05732 R11 2.52152 -0.00192 -0.00059 -0.00180 -0.00239 2.51913 R12 2.85007 -0.00180 0.00000 -0.00562 -0.00562 2.84445 R13 2.06310 0.00004 -0.00047 0.00106 0.00059 2.06369 R14 2.07766 0.00041 -0.00039 0.00194 0.00155 2.07921 R15 2.07322 0.00049 -0.00038 0.00213 0.00175 2.07497 A1 1.86476 -0.00010 0.00018 -0.00428 -0.00411 1.86065 A2 1.90661 0.00001 0.00002 0.00094 0.00095 1.90756 A3 1.88438 -0.00035 0.00012 -0.00278 -0.00266 1.88173 A4 1.91472 -0.00017 0.00008 0.00047 0.00054 1.91526 A5 1.91330 -0.00007 -0.00002 0.00053 0.00050 1.91381 A6 1.97652 0.00064 -0.00035 0.00456 0.00421 1.98073 A7 2.18840 -0.00006 -0.00012 -0.00001 -0.00013 2.18827 A8 2.01137 0.00080 0.00002 0.00484 0.00486 2.01624 A9 2.08341 -0.00075 0.00010 -0.00483 -0.00473 2.07868 A10 2.12849 -0.00019 -0.00003 -0.00107 -0.00110 2.12738 A11 2.12542 -0.00026 0.00002 -0.00162 -0.00159 2.12383 A12 2.02928 0.00044 0.00001 0.00269 0.00270 2.03197 A13 2.02928 0.00044 0.00001 0.00269 0.00270 2.03197 A14 2.12849 -0.00019 -0.00003 -0.00107 -0.00110 2.12738 A15 2.12542 -0.00026 0.00002 -0.00162 -0.00159 2.12383 A16 2.18840 -0.00006 -0.00012 -0.00001 -0.00013 2.18827 A17 2.08341 -0.00075 0.00010 -0.00483 -0.00473 2.07868 A18 2.01137 0.00080 0.00002 0.00484 0.00486 2.01624 A19 1.97652 0.00064 -0.00035 0.00456 0.00421 1.98073 A20 1.88438 -0.00035 0.00012 -0.00278 -0.00266 1.88173 A21 1.91330 -0.00007 -0.00002 0.00053 0.00050 1.91381 A22 1.90661 0.00001 0.00002 0.00094 0.00095 1.90756 A23 1.91472 -0.00017 0.00008 0.00047 0.00054 1.91526 A24 1.86476 -0.00010 0.00018 -0.00428 -0.00411 1.86065 D1 2.01536 -0.00008 0.00013 -0.00186 -0.00174 2.01363 D2 -1.12688 -0.00005 0.00015 -0.00038 -0.00023 -1.12711 D3 -0.02330 0.00014 -0.00015 0.00250 0.00235 -0.02094 D4 3.11764 0.00017 -0.00012 0.00398 0.00386 3.12150 D5 -2.16704 -0.00010 0.00007 -0.00174 -0.00168 -2.16872 D6 0.97390 -0.00007 0.00009 -0.00026 -0.00017 0.97373 D7 -3.03814 0.00019 -0.00031 0.00998 0.00966 -3.02848 D8 -0.92477 0.00037 -0.00043 0.01213 0.01169 -0.91308 D9 1.10052 0.00001 -0.00016 0.00578 0.00561 1.10614 D10 -1.01284 -0.00016 -0.00004 0.00362 0.00358 -1.00926 D11 1.10052 0.00001 -0.00016 0.00578 0.00561 1.10614 D12 3.12582 -0.00034 0.00011 -0.00058 -0.00047 3.12535 D13 1.13168 0.00002 -0.00020 0.00782 0.00763 1.13931 D14 -3.03814 0.00019 -0.00031 0.00998 0.00966 -3.02848 D15 -1.01284 -0.00016 -0.00004 0.00362 0.00358 -1.00926 D16 -3.13932 0.00013 0.00001 0.00425 0.00426 -3.13506 D17 0.00363 0.00006 0.00003 0.00204 0.00207 0.00570 D18 0.00295 0.00010 -0.00002 0.00272 0.00270 0.00565 D19 -3.13729 0.00003 0.00001 0.00050 0.00051 -3.13678 D20 -3.13932 0.00013 0.00001 0.00425 0.00426 -3.13506 D21 0.00295 0.00010 -0.00002 0.00272 0.00270 0.00565 D22 0.00363 0.00006 0.00003 0.00204 0.00207 0.00570 D23 -3.13729 0.00003 0.00001 0.00050 0.00051 -3.13678 D24 -2.16704 -0.00010 0.00007 -0.00174 -0.00168 -2.16872 D25 2.01536 -0.00008 0.00013 -0.00186 -0.00174 2.01363 D26 -0.02330 0.00014 -0.00015 0.00250 0.00235 -0.02094 D27 0.97390 -0.00007 0.00009 -0.00026 -0.00017 0.97373 D28 -1.12688 -0.00005 0.00015 -0.00038 -0.00023 -1.12711 D29 3.11764 0.00017 -0.00012 0.00398 0.00386 3.12150 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.024615 0.001800 NO RMS Displacement 0.007996 0.001200 NO Predicted change in Energy=-4.241997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125239 -0.764260 1.057093 2 1 0 0.276038 -1.171128 1.997325 3 1 0 -1.205379 -0.961476 1.065489 4 6 0 0.512516 -1.476669 -0.105414 5 6 0 -0.127521 -2.252133 -0.980669 6 1 0 1.588844 -1.328134 -0.215194 7 1 0 0.392101 -2.745542 -1.798209 8 1 0 -1.200221 -2.425508 -0.913611 9 6 0 0.127521 2.252133 -0.980669 10 1 0 -0.392101 2.745542 -1.798209 11 1 0 1.200221 2.425508 -0.913611 12 6 0 -0.512516 1.476669 -0.105414 13 6 0 0.125239 0.764260 1.057093 14 1 0 -1.588844 1.328134 -0.215194 15 1 0 -0.276038 1.171128 1.997325 16 1 0 1.205379 0.961476 1.065489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100273 0.000000 3 H 1.098029 1.762631 0.000000 4 C 1.505217 2.137940 2.141868 0.000000 5 C 2.523142 3.193725 2.648459 1.333066 0.000000 6 H 2.207883 2.577470 3.095524 1.092060 2.094190 7 H 3.513669 4.110758 3.733042 2.118985 1.087121 8 H 2.792670 3.496621 2.461758 2.118241 1.088687 9 C 3.648971 4.539738 4.036170 3.849450 4.511481 10 H 4.532403 5.494797 4.754384 4.637991 5.071009 11 H 3.976825 4.718416 4.601674 4.043897 4.862892 12 C 2.554049 3.471910 2.792064 3.126164 3.849450 13 C 1.548907 2.156966 2.179169 2.554049 3.648971 14 H 2.852888 3.823524 2.651322 3.506378 3.942047 15 H 2.156966 2.406439 2.505991 3.471910 4.539738 16 H 2.179169 2.505991 3.083748 2.792064 4.036170 6 7 8 9 10 6 H 0.000000 7 H 2.438683 0.000000 8 H 3.077482 1.849439 0.000000 9 C 3.942047 5.071009 4.862892 0.000000 10 H 4.798429 5.546799 5.308044 1.087121 0.000000 11 H 3.837792 5.308044 5.412437 1.088687 1.849439 12 C 3.506378 4.637991 4.043897 1.333066 2.118985 13 C 2.852888 4.532403 3.976825 2.523142 3.513669 14 H 4.141674 4.798429 3.837792 2.094190 2.438683 15 H 3.823524 5.494797 4.718416 3.193725 4.110758 16 H 2.651322 4.754384 4.601674 2.648459 3.733042 11 12 13 14 15 11 H 0.000000 12 C 2.118241 0.000000 13 C 2.792670 1.505217 0.000000 14 H 3.077482 1.092060 2.207883 0.000000 15 H 3.496621 2.137940 1.100273 2.577470 0.000000 16 H 2.461758 2.141868 1.098029 3.095524 1.762631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124066 0.764451 1.058751 2 1 0 -0.277834 1.170703 1.998983 3 1 0 1.203903 0.963324 1.067147 4 6 0 -0.514781 1.475881 -0.103755 5 6 0 0.124066 2.252326 -0.979011 6 1 0 -1.590879 1.325696 -0.213536 7 1 0 -0.396312 2.744937 -1.796551 8 1 0 1.196499 2.427346 -0.911953 9 6 0 -0.124066 -2.252326 -0.979011 10 1 0 0.396312 -2.744937 -1.796551 11 1 0 -1.196499 -2.427346 -0.911953 12 6 0 0.514781 -1.475881 -0.103755 13 6 0 -0.124066 -0.764451 1.058751 14 1 0 1.590879 -1.325696 -0.213536 15 1 0 0.277834 -1.170703 1.998983 16 1 0 -1.203903 -0.963324 1.067147 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8128236 2.0903080 1.7283547 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6448048861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_gauche2_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000575 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610683955 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559944 0.000310671 -0.000446790 2 1 -0.000110079 -0.000059671 0.000065945 3 1 0.000010184 -0.000100213 0.000076951 4 6 -0.000252355 0.000090943 0.000465199 5 6 0.000026828 -0.000168672 -0.000220423 6 1 -0.000107731 -0.000099836 -0.000146726 7 1 -0.000042468 0.000122484 0.000183355 8 1 0.000152632 0.000068251 0.000022488 9 6 -0.000026828 0.000168672 -0.000220423 10 1 0.000042468 -0.000122484 0.000183355 11 1 -0.000152632 -0.000068251 0.000022488 12 6 0.000252355 -0.000090943 0.000465199 13 6 -0.000559944 -0.000310671 -0.000446790 14 1 0.000107731 0.000099836 -0.000146726 15 1 0.000110079 0.000059671 0.000065945 16 1 -0.000010184 0.000100213 0.000076951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559944 RMS 0.000217359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341284 RMS 0.000120493 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.99D-05 DEPred=-4.24D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 5.7620D-01 9.0817D-02 Trust test= 1.18D+00 RLast= 3.03D-02 DXMaxT set to 3.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00235 0.00656 0.00656 0.01715 0.01720 Eigenvalues --- 0.03193 0.03204 0.03204 0.03214 0.03946 Eigenvalues --- 0.03987 0.04837 0.05382 0.09465 0.09517 Eigenvalues --- 0.12811 0.12929 0.14628 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.20619 0.21961 Eigenvalues --- 0.22000 0.22053 0.27802 0.30432 0.31523 Eigenvalues --- 0.34998 0.35167 0.35357 0.35403 0.36380 Eigenvalues --- 0.36419 0.36656 0.36711 0.36818 0.37305 Eigenvalues --- 0.63025 0.67596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54453865D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23003 -0.23003 Iteration 1 RMS(Cart)= 0.00352132 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 6.97D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07921 0.00004 0.00036 -0.00003 0.00033 2.07954 R2 2.07497 0.00001 0.00040 -0.00017 0.00024 2.07521 R3 2.84445 -0.00034 -0.00129 -0.00032 -0.00161 2.84284 R4 2.92701 -0.00020 -0.00154 0.00035 -0.00119 2.92582 R5 2.51913 -0.00006 -0.00055 0.00049 -0.00006 2.51907 R6 2.06369 -0.00011 0.00014 -0.00033 -0.00019 2.06350 R7 2.05436 -0.00022 -0.00021 -0.00042 -0.00063 2.05373 R8 2.05732 -0.00016 -0.00006 -0.00034 -0.00040 2.05692 R9 2.05436 -0.00022 -0.00021 -0.00042 -0.00063 2.05373 R10 2.05732 -0.00016 -0.00006 -0.00034 -0.00040 2.05692 R11 2.51913 -0.00006 -0.00055 0.00049 -0.00006 2.51907 R12 2.84445 -0.00034 -0.00129 -0.00032 -0.00161 2.84284 R13 2.06369 -0.00011 0.00014 -0.00033 -0.00019 2.06350 R14 2.07921 0.00004 0.00036 -0.00003 0.00033 2.07954 R15 2.07497 0.00001 0.00040 -0.00017 0.00024 2.07521 A1 1.86065 -0.00004 -0.00094 -0.00128 -0.00223 1.85842 A2 1.90756 -0.00007 0.00022 0.00005 0.00026 1.90783 A3 1.88173 -0.00006 -0.00061 0.00065 0.00004 1.88176 A4 1.91526 -0.00014 0.00012 -0.00113 -0.00101 1.91425 A5 1.91381 -0.00004 0.00012 -0.00009 0.00003 1.91383 A6 1.98073 0.00032 0.00097 0.00166 0.00262 1.98335 A7 2.18827 0.00008 -0.00003 0.00051 0.00048 2.18875 A8 2.01624 0.00014 0.00112 0.00031 0.00143 2.01767 A9 2.07868 -0.00022 -0.00109 -0.00082 -0.00191 2.07677 A10 2.12738 -0.00005 -0.00025 -0.00020 -0.00045 2.12693 A11 2.12383 -0.00003 -0.00037 0.00007 -0.00030 2.12353 A12 2.03197 0.00008 0.00062 0.00013 0.00075 2.03272 A13 2.03197 0.00008 0.00062 0.00013 0.00075 2.03272 A14 2.12738 -0.00005 -0.00025 -0.00020 -0.00045 2.12693 A15 2.12383 -0.00003 -0.00037 0.00007 -0.00030 2.12353 A16 2.18827 0.00008 -0.00003 0.00051 0.00048 2.18875 A17 2.07868 -0.00022 -0.00109 -0.00082 -0.00191 2.07677 A18 2.01624 0.00014 0.00112 0.00031 0.00143 2.01767 A19 1.98073 0.00032 0.00097 0.00166 0.00262 1.98335 A20 1.88173 -0.00006 -0.00061 0.00065 0.00004 1.88176 A21 1.91381 -0.00004 0.00012 -0.00009 0.00003 1.91383 A22 1.90756 -0.00007 0.00022 0.00005 0.00026 1.90783 A23 1.91526 -0.00014 0.00012 -0.00113 -0.00101 1.91425 A24 1.86065 -0.00004 -0.00094 -0.00128 -0.00223 1.85842 D1 2.01363 -0.00008 -0.00040 -0.00080 -0.00120 2.01243 D2 -1.12711 -0.00009 -0.00005 -0.00179 -0.00185 -1.12896 D3 -0.02094 0.00009 0.00054 0.00137 0.00191 -0.01903 D4 3.12150 0.00008 0.00089 0.00038 0.00126 3.12277 D5 -2.16872 0.00001 -0.00039 0.00116 0.00077 -2.16795 D6 0.97373 0.00000 -0.00004 0.00016 0.00012 0.97385 D7 -3.02848 0.00003 0.00222 -0.00469 -0.00247 -3.03094 D8 -0.91308 0.00011 0.00269 -0.00312 -0.00043 -0.91351 D9 1.10614 0.00002 0.00129 -0.00433 -0.00304 1.10310 D10 -1.00926 -0.00007 0.00082 -0.00590 -0.00508 -1.01434 D11 1.10614 0.00002 0.00129 -0.00433 -0.00304 1.10310 D12 3.12535 -0.00008 -0.00011 -0.00554 -0.00565 3.11971 D13 1.13931 -0.00005 0.00176 -0.00626 -0.00451 1.13480 D14 -3.02848 0.00003 0.00222 -0.00469 -0.00247 -3.03094 D15 -1.00926 -0.00007 0.00082 -0.00590 -0.00508 -1.01434 D16 -3.13506 0.00000 0.00098 -0.00106 -0.00008 -3.13513 D17 0.00570 0.00001 0.00048 -0.00015 0.00033 0.00603 D18 0.00565 0.00001 0.00062 -0.00003 0.00059 0.00624 D19 -3.13678 0.00002 0.00012 0.00088 0.00100 -3.13578 D20 -3.13506 0.00000 0.00098 -0.00106 -0.00008 -3.13513 D21 0.00565 0.00001 0.00062 -0.00003 0.00059 0.00624 D22 0.00570 0.00001 0.00048 -0.00015 0.00033 0.00603 D23 -3.13678 0.00002 0.00012 0.00088 0.00100 -3.13578 D24 -2.16872 0.00001 -0.00039 0.00116 0.00077 -2.16795 D25 2.01363 -0.00008 -0.00040 -0.00080 -0.00120 2.01243 D26 -0.02094 0.00009 0.00054 0.00137 0.00191 -0.01903 D27 0.97373 0.00000 -0.00004 0.00016 0.00012 0.97385 D28 -1.12711 -0.00009 -0.00005 -0.00179 -0.00185 -1.12896 D29 3.12150 0.00008 0.00089 0.00038 0.00126 3.12277 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.009648 0.001800 NO RMS Displacement 0.003523 0.001200 NO Predicted change in Energy=-3.832721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123174 -0.764276 1.055897 2 1 0 0.279425 -1.170217 1.996167 3 1 0 -1.202881 -0.964393 1.067214 4 6 0 0.512094 -1.477620 -0.106295 5 6 0 -0.128828 -2.254881 -0.979259 6 1 0 1.587868 -1.329007 -0.220300 7 1 0 0.389993 -2.748569 -1.796697 8 1 0 -1.201101 -2.428661 -0.909918 9 6 0 0.128828 2.254881 -0.979259 10 1 0 -0.389993 2.748569 -1.796697 11 1 0 1.201101 2.428661 -0.909918 12 6 0 -0.512094 1.477620 -0.106295 13 6 0 0.123174 0.764276 1.055897 14 1 0 -1.587868 1.329007 -0.220300 15 1 0 -0.279425 1.170217 1.996167 16 1 0 1.202881 0.964393 1.067214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100447 0.000000 3 H 1.098154 1.761406 0.000000 4 C 1.504365 2.137517 2.140482 0.000000 5 C 2.522655 3.193169 2.647073 1.333034 0.000000 6 H 2.208000 2.578753 3.094983 1.091959 2.092919 7 H 3.512556 4.109652 3.731289 2.118414 1.086789 8 H 2.792226 3.495850 2.460311 2.117858 1.088474 9 C 3.649750 4.539508 4.040449 3.852340 4.517116 10 H 4.533053 5.494618 4.759082 4.640248 5.076507 11 H 3.976554 4.716645 4.604454 4.047169 4.869198 12 C 2.555005 3.472448 2.796022 3.127684 3.852340 13 C 1.548277 2.156569 2.178727 2.555005 3.649750 14 H 2.855843 3.826961 2.658118 3.507135 3.943230 15 H 2.156569 2.406231 2.504454 3.472448 4.539508 16 H 2.178727 2.504454 3.083490 2.796022 4.040449 6 7 8 9 10 6 H 0.000000 7 H 2.436205 0.000000 8 H 3.076225 1.849405 0.000000 9 C 3.943230 5.076507 4.869198 0.000000 10 H 4.798290 5.552198 5.314884 1.086789 0.000000 11 H 3.839952 5.314884 5.418870 1.088474 1.849405 12 C 3.507135 4.640248 4.047169 1.333034 2.118414 13 C 2.855843 4.533053 3.976554 2.522655 3.512556 14 H 4.141297 4.798290 3.839952 2.092919 2.436205 15 H 3.826961 5.494618 4.716645 3.193169 4.109652 16 H 2.658118 4.759082 4.604454 2.647073 3.731289 11 12 13 14 15 11 H 0.000000 12 C 2.117858 0.000000 13 C 2.792226 1.504365 0.000000 14 H 3.076225 1.091959 2.208000 0.000000 15 H 3.495850 2.137517 1.100447 2.578753 0.000000 16 H 2.460311 2.140482 1.098154 3.094983 1.761406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120274 0.764738 1.057700 2 1 0 -0.283862 1.169149 1.997971 3 1 0 1.199215 0.968949 1.069017 4 6 0 -0.517695 1.475667 -0.104492 5 6 0 0.120274 2.255353 -0.977455 6 1 0 -1.592898 1.322974 -0.218497 7 1 0 -0.400416 2.747070 -1.794894 8 1 0 1.191880 2.433200 -0.908114 9 6 0 -0.120274 -2.255353 -0.977455 10 1 0 0.400416 -2.747070 -1.794894 11 1 0 -1.191880 -2.433200 -0.908114 12 6 0 0.517695 -1.475667 -0.104492 13 6 0 -0.120274 -0.764738 1.057700 14 1 0 1.592898 -1.322974 -0.218497 15 1 0 0.283862 -1.169149 1.997971 16 1 0 -1.199215 -0.968949 1.069017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8240558 2.0867433 1.7266340 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6415866737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_gauche2_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001056 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.610688117 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062960 0.000036206 0.000058396 2 1 -0.000002677 0.000034133 -0.000025352 3 1 -0.000001658 -0.000010226 0.000003005 4 6 0.000111761 0.000058033 -0.000004351 5 6 -0.000064636 -0.000028528 -0.000035423 6 1 -0.000009158 -0.000012509 -0.000003702 7 1 0.000013274 -0.000000522 0.000012541 8 1 0.000007947 -0.000012252 -0.000005113 9 6 0.000064636 0.000028528 -0.000035423 10 1 -0.000013274 0.000000522 0.000012541 11 1 -0.000007947 0.000012252 -0.000005113 12 6 -0.000111761 -0.000058033 -0.000004351 13 6 0.000062960 -0.000036206 0.000058396 14 1 0.000009158 0.000012509 -0.000003702 15 1 0.000002677 -0.000034133 -0.000025352 16 1 0.000001658 0.000010226 0.000003005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111761 RMS 0.000037398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068661 RMS 0.000020482 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.16D-06 DEPred=-3.83D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 5.7620D-01 4.3110D-02 Trust test= 1.09D+00 RLast= 1.44D-02 DXMaxT set to 3.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00656 0.00657 0.01713 0.01725 Eigenvalues --- 0.03183 0.03204 0.03204 0.03215 0.03927 Eigenvalues --- 0.03973 0.04868 0.05375 0.09493 0.09609 Eigenvalues --- 0.12547 0.12947 0.14397 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16064 0.20873 0.21959 Eigenvalues --- 0.22000 0.22195 0.27541 0.31099 0.31523 Eigenvalues --- 0.35056 0.35167 0.35367 0.35403 0.36380 Eigenvalues --- 0.36417 0.36656 0.36712 0.36818 0.37171 Eigenvalues --- 0.63025 0.68313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.59523814D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93399 0.08468 -0.01867 Iteration 1 RMS(Cart)= 0.00044114 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.10D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07954 -0.00004 0.00001 -0.00010 -0.00009 2.07945 R2 2.07521 0.00000 0.00002 0.00000 0.00001 2.07522 R3 2.84284 0.00004 0.00000 0.00011 0.00012 2.84295 R4 2.92582 -0.00006 -0.00005 -0.00016 -0.00021 2.92561 R5 2.51907 0.00007 -0.00004 0.00014 0.00010 2.51917 R6 2.06350 -0.00001 0.00002 -0.00006 -0.00004 2.06347 R7 2.05373 0.00000 0.00002 -0.00004 -0.00002 2.05371 R8 2.05692 0.00000 0.00002 -0.00003 -0.00001 2.05691 R9 2.05373 0.00000 0.00002 -0.00004 -0.00002 2.05371 R10 2.05692 0.00000 0.00002 -0.00003 -0.00001 2.05691 R11 2.51907 0.00007 -0.00004 0.00014 0.00010 2.51917 R12 2.84284 0.00004 0.00000 0.00011 0.00012 2.84295 R13 2.06350 -0.00001 0.00002 -0.00006 -0.00004 2.06347 R14 2.07954 -0.00004 0.00001 -0.00010 -0.00009 2.07945 R15 2.07521 0.00000 0.00002 0.00000 0.00001 2.07522 A1 1.85842 0.00000 0.00007 -0.00006 0.00001 1.85844 A2 1.90783 0.00001 0.00000 0.00002 0.00002 1.90784 A3 1.88176 -0.00002 -0.00005 -0.00019 -0.00024 1.88152 A4 1.91425 0.00000 0.00008 0.00000 0.00008 1.91432 A5 1.91383 0.00002 0.00001 0.00016 0.00016 1.91400 A6 1.98335 -0.00001 -0.00009 0.00007 -0.00003 1.98332 A7 2.18875 -0.00003 -0.00003 -0.00008 -0.00011 2.18864 A8 2.01767 0.00003 0.00000 0.00015 0.00015 2.01781 A9 2.07677 0.00000 0.00004 -0.00007 -0.00003 2.07673 A10 2.12693 -0.00002 0.00001 -0.00014 -0.00013 2.12680 A11 2.12353 0.00002 -0.00001 0.00013 0.00012 2.12365 A12 2.03272 0.00000 0.00000 0.00001 0.00001 2.03273 A13 2.03272 0.00000 0.00000 0.00001 0.00001 2.03273 A14 2.12693 -0.00002 0.00001 -0.00014 -0.00013 2.12680 A15 2.12353 0.00002 -0.00001 0.00013 0.00012 2.12365 A16 2.18875 -0.00003 -0.00003 -0.00008 -0.00011 2.18864 A17 2.07677 0.00000 0.00004 -0.00007 -0.00003 2.07673 A18 2.01767 0.00003 0.00000 0.00015 0.00015 2.01781 A19 1.98335 -0.00001 -0.00009 0.00007 -0.00003 1.98332 A20 1.88176 -0.00002 -0.00005 -0.00019 -0.00024 1.88152 A21 1.91383 0.00002 0.00001 0.00016 0.00016 1.91400 A22 1.90783 0.00001 0.00000 0.00002 0.00002 1.90784 A23 1.91425 0.00000 0.00008 0.00000 0.00008 1.91432 A24 1.85842 0.00000 0.00007 -0.00006 0.00001 1.85844 D1 2.01243 0.00001 0.00005 -0.00028 -0.00023 2.01219 D2 -1.12896 0.00001 0.00012 0.00010 0.00021 -1.12874 D3 -0.01903 0.00000 -0.00008 -0.00022 -0.00030 -0.01934 D4 3.12277 0.00000 -0.00001 0.00016 0.00014 3.12291 D5 -2.16795 -0.00002 -0.00008 -0.00047 -0.00055 -2.16850 D6 0.97385 -0.00001 -0.00001 -0.00009 -0.00010 0.97375 D7 -3.03094 0.00000 0.00034 -0.00033 0.00002 -3.03093 D8 -0.91351 0.00000 0.00025 -0.00040 -0.00015 -0.91366 D9 1.10310 0.00000 0.00031 -0.00049 -0.00018 1.10292 D10 -1.01434 0.00000 0.00040 -0.00042 -0.00001 -1.01435 D11 1.10310 0.00000 0.00031 -0.00049 -0.00018 1.10292 D12 3.11971 0.00000 0.00036 -0.00058 -0.00021 3.11949 D13 1.13480 0.00001 0.00044 -0.00025 0.00019 1.13499 D14 -3.03094 0.00000 0.00034 -0.00033 0.00002 -3.03093 D15 -1.01434 0.00000 0.00040 -0.00042 -0.00001 -1.01435 D16 -3.13513 0.00001 0.00008 0.00039 0.00048 -3.13466 D17 0.00603 0.00000 0.00002 0.00008 0.00009 0.00612 D18 0.00624 0.00000 0.00001 0.00000 0.00001 0.00626 D19 -3.13578 -0.00001 -0.00006 -0.00031 -0.00037 -3.13615 D20 -3.13513 0.00001 0.00008 0.00039 0.00048 -3.13466 D21 0.00624 0.00000 0.00001 0.00000 0.00001 0.00626 D22 0.00603 0.00000 0.00002 0.00008 0.00009 0.00612 D23 -3.13578 -0.00001 -0.00006 -0.00031 -0.00037 -3.13615 D24 -2.16795 -0.00002 -0.00008 -0.00047 -0.00055 -2.16850 D25 2.01243 0.00001 0.00005 -0.00028 -0.00023 2.01219 D26 -0.01903 0.00000 -0.00008 -0.00022 -0.00030 -0.01934 D27 0.97385 -0.00001 -0.00001 -0.00009 -0.00010 0.97375 D28 -1.12896 0.00001 0.00012 0.00010 0.00021 -1.12874 D29 3.12277 0.00000 -0.00001 0.00016 0.00014 3.12291 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001471 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-7.107558D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1004 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5483 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.333 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.092 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,12) 1.333 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.5044 -DE/DX = 0.0 ! ! R13 R(12,14) 1.092 -DE/DX = 0.0 ! ! R14 R(13,15) 1.1004 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4798 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3104 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.817 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6784 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.6545 -DE/DX = 0.0 ! ! A6 A(4,1,13) 113.6377 -DE/DX = 0.0 ! ! A7 A(1,4,5) 125.4061 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.6038 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.9901 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8643 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.6693 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.4665 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.4665 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8643 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.6693 -DE/DX = 0.0 ! ! A16 A(9,12,13) 125.4061 -DE/DX = 0.0 ! ! A17 A(9,12,14) 118.9901 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.6038 -DE/DX = 0.0 ! ! A19 A(1,13,12) 113.6377 -DE/DX = 0.0 ! ! A20 A(1,13,15) 107.817 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.6545 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.3104 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.6784 -DE/DX = 0.0 ! ! A24 A(15,13,16) 106.4798 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.3036 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.6844 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.0905 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.9214 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -124.2142 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 55.7978 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -173.6603 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -52.3401 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 63.2029 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -58.1173 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 63.2029 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 178.746 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 65.0195 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -173.6603 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -58.1173 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.63 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.3453 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.3577 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.6671 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.63 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.3577 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3453 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.6671 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) -124.2142 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.3036 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.0905 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) 55.7978 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.6844 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.9214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123174 -0.764276 1.055897 2 1 0 0.279425 -1.170217 1.996167 3 1 0 -1.202881 -0.964393 1.067214 4 6 0 0.512094 -1.477620 -0.106295 5 6 0 -0.128828 -2.254881 -0.979259 6 1 0 1.587868 -1.329007 -0.220300 7 1 0 0.389993 -2.748569 -1.796697 8 1 0 -1.201101 -2.428661 -0.909918 9 6 0 0.128828 2.254881 -0.979259 10 1 0 -0.389993 2.748569 -1.796697 11 1 0 1.201101 2.428661 -0.909918 12 6 0 -0.512094 1.477620 -0.106295 13 6 0 0.123174 0.764276 1.055897 14 1 0 -1.587868 1.329007 -0.220300 15 1 0 -0.279425 1.170217 1.996167 16 1 0 1.202881 0.964393 1.067214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100447 0.000000 3 H 1.098154 1.761406 0.000000 4 C 1.504365 2.137517 2.140482 0.000000 5 C 2.522655 3.193169 2.647073 1.333034 0.000000 6 H 2.208000 2.578753 3.094983 1.091959 2.092919 7 H 3.512556 4.109652 3.731289 2.118414 1.086789 8 H 2.792226 3.495850 2.460311 2.117858 1.088474 9 C 3.649750 4.539508 4.040449 3.852340 4.517116 10 H 4.533053 5.494618 4.759082 4.640248 5.076507 11 H 3.976554 4.716645 4.604454 4.047169 4.869198 12 C 2.555005 3.472448 2.796022 3.127684 3.852340 13 C 1.548277 2.156569 2.178727 2.555005 3.649750 14 H 2.855843 3.826961 2.658118 3.507135 3.943230 15 H 2.156569 2.406231 2.504454 3.472448 4.539508 16 H 2.178727 2.504454 3.083490 2.796022 4.040449 6 7 8 9 10 6 H 0.000000 7 H 2.436205 0.000000 8 H 3.076225 1.849405 0.000000 9 C 3.943230 5.076507 4.869198 0.000000 10 H 4.798290 5.552198 5.314884 1.086789 0.000000 11 H 3.839952 5.314884 5.418870 1.088474 1.849405 12 C 3.507135 4.640248 4.047169 1.333034 2.118414 13 C 2.855843 4.533053 3.976554 2.522655 3.512556 14 H 4.141297 4.798290 3.839952 2.092919 2.436205 15 H 3.826961 5.494618 4.716645 3.193169 4.109652 16 H 2.658118 4.759082 4.604454 2.647073 3.731289 11 12 13 14 15 11 H 0.000000 12 C 2.117858 0.000000 13 C 2.792226 1.504365 0.000000 14 H 3.076225 1.091959 2.208000 0.000000 15 H 3.495850 2.137517 1.100447 2.578753 0.000000 16 H 2.460311 2.140482 1.098154 3.094983 1.761406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120274 0.764738 1.057700 2 1 0 -0.283862 1.169149 1.997971 3 1 0 1.199215 0.968949 1.069017 4 6 0 -0.517695 1.475667 -0.104492 5 6 0 0.120274 2.255353 -0.977455 6 1 0 -1.592898 1.322974 -0.218497 7 1 0 -0.400416 2.747070 -1.794894 8 1 0 1.191880 2.433200 -0.908114 9 6 0 -0.120274 -2.255353 -0.977455 10 1 0 0.400416 -2.747070 -1.794894 11 1 0 -1.191880 -2.433200 -0.908114 12 6 0 0.517695 -1.475667 -0.104492 13 6 0 -0.120274 -0.764738 1.057700 14 1 0 1.592898 -1.322974 -0.218497 15 1 0 0.283862 -1.169149 1.997971 16 1 0 -1.199215 -0.968949 1.069017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8240558 2.0867433 1.7266340 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18773 -10.18450 -10.18449 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80812 -0.76349 -0.70967 -0.62945 Alpha occ. eigenvalues -- -0.55321 -0.54874 -0.46608 -0.45442 -0.42903 Alpha occ. eigenvalues -- -0.42861 -0.39372 -0.36676 -0.35616 -0.33405 Alpha occ. eigenvalues -- -0.32994 -0.25126 -0.24812 Alpha virt. eigenvalues -- 0.02492 0.02684 0.11238 0.11330 0.12985 Alpha virt. eigenvalues -- 0.14318 0.15285 0.17494 0.17971 0.18981 Alpha virt. eigenvalues -- 0.19560 0.19992 0.23960 0.29278 0.31380 Alpha virt. eigenvalues -- 0.36535 0.38774 0.48952 0.49542 0.51486 Alpha virt. eigenvalues -- 0.53735 0.53891 0.58330 0.62164 0.63047 Alpha virt. eigenvalues -- 0.65142 0.66094 0.68123 0.68244 0.71041 Alpha virt. eigenvalues -- 0.75285 0.77509 0.80870 0.85473 0.85725 Alpha virt. eigenvalues -- 0.85972 0.87870 0.89506 0.91406 0.92694 Alpha virt. eigenvalues -- 0.93914 0.95242 0.98142 0.98443 1.10939 Alpha virt. eigenvalues -- 1.12522 1.16428 1.23984 1.33606 1.34263 Alpha virt. eigenvalues -- 1.38529 1.48486 1.49228 1.61331 1.62607 Alpha virt. eigenvalues -- 1.66857 1.71052 1.75790 1.86739 1.88749 Alpha virt. eigenvalues -- 1.89320 1.95105 1.98673 1.98679 2.02335 Alpha virt. eigenvalues -- 2.12198 2.16643 2.20094 2.22299 2.25629 Alpha virt. eigenvalues -- 2.32522 2.36209 2.44872 2.46311 2.50970 Alpha virt. eigenvalues -- 2.59538 2.60957 2.76742 2.80209 2.87495 Alpha virt. eigenvalues -- 2.89981 4.08544 4.14666 4.18870 4.35812 Alpha virt. eigenvalues -- 4.38759 4.51012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065665 0.361425 0.367766 0.398238 -0.032963 -0.059308 2 H 0.361425 0.603569 -0.034731 -0.035532 0.000286 -0.001346 3 H 0.367766 -0.034731 0.598462 -0.039815 -0.006553 0.005469 4 C 0.398238 -0.035532 -0.039815 4.751705 0.686471 0.367085 5 C -0.032963 0.000286 -0.006553 0.686471 5.006057 -0.046715 6 H -0.059308 -0.001346 0.005469 0.367085 -0.046715 0.613519 7 H 0.005052 -0.000210 0.000050 -0.023782 0.364661 -0.008364 8 H -0.012903 0.000180 0.007159 -0.035093 0.368440 0.006195 9 C -0.000635 -0.000106 0.000155 0.001434 -0.000159 0.000218 10 H -0.000135 0.000003 0.000004 -0.000024 0.000010 0.000001 11 H 0.000213 -0.000007 0.000015 -0.000007 0.000006 0.000017 12 C -0.046690 0.004958 -0.005614 0.002734 0.001434 -0.000464 13 C 0.338134 -0.037152 -0.037243 -0.046690 -0.000635 -0.001761 14 H -0.001761 -0.000054 0.004008 -0.000464 0.000218 0.000040 15 H -0.037152 -0.003268 -0.002637 0.004958 -0.000106 -0.000054 16 H -0.037243 -0.002637 0.005249 -0.005614 0.000155 0.004008 7 8 9 10 11 12 1 C 0.005052 -0.012903 -0.000635 -0.000135 0.000213 -0.046690 2 H -0.000210 0.000180 -0.000106 0.000003 -0.000007 0.004958 3 H 0.000050 0.007159 0.000155 0.000004 0.000015 -0.005614 4 C -0.023782 -0.035093 0.001434 -0.000024 -0.000007 0.002734 5 C 0.364661 0.368440 -0.000159 0.000010 0.000006 0.001434 6 H -0.008364 0.006195 0.000218 0.000001 0.000017 -0.000464 7 H 0.569646 -0.044168 0.000010 0.000000 0.000000 -0.000024 8 H -0.044168 0.577636 0.000006 0.000000 0.000000 -0.000007 9 C 0.000010 0.000006 5.006057 0.364661 0.368440 0.686471 10 H 0.000000 0.000000 0.364661 0.569646 -0.044168 -0.023782 11 H 0.000000 0.000000 0.368440 -0.044168 0.577636 -0.035093 12 C -0.000024 -0.000007 0.686471 -0.023782 -0.035093 4.751705 13 C -0.000135 0.000213 -0.032963 0.005052 -0.012903 0.398238 14 H 0.000001 0.000017 -0.046715 -0.008364 0.006195 0.367085 15 H 0.000003 -0.000007 0.000286 -0.000210 0.000180 -0.035532 16 H 0.000004 0.000015 -0.006553 0.000050 0.007159 -0.039815 13 14 15 16 1 C 0.338134 -0.001761 -0.037152 -0.037243 2 H -0.037152 -0.000054 -0.003268 -0.002637 3 H -0.037243 0.004008 -0.002637 0.005249 4 C -0.046690 -0.000464 0.004958 -0.005614 5 C -0.000635 0.000218 -0.000106 0.000155 6 H -0.001761 0.000040 -0.000054 0.004008 7 H -0.000135 0.000001 0.000003 0.000004 8 H 0.000213 0.000017 -0.000007 0.000015 9 C -0.032963 -0.046715 0.000286 -0.006553 10 H 0.005052 -0.008364 -0.000210 0.000050 11 H -0.012903 0.006195 0.000180 0.007159 12 C 0.398238 0.367085 -0.035532 -0.039815 13 C 5.065665 -0.059308 0.361425 0.367766 14 H -0.059308 0.613519 -0.001346 0.005469 15 H 0.361425 -0.001346 0.603569 -0.034731 16 H 0.367766 0.005469 -0.034731 0.598462 Mulliken charges: 1 1 C -0.307703 2 H 0.144623 3 H 0.138258 4 C -0.025604 5 C -0.340608 6 H 0.121460 7 H 0.137256 8 H 0.132318 9 C -0.340608 10 H 0.137256 11 H 0.132318 12 C -0.025604 13 C -0.307703 14 H 0.121460 15 H 0.144623 16 H 0.138258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024822 4 C 0.095856 5 C -0.071034 9 C -0.071034 12 C 0.095856 13 C -0.024822 Electronic spatial extent (au): = 754.4234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4389 Tot= 0.4389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9105 YY= -40.3899 ZZ= -37.5858 XY= 0.4933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0515 YY= -2.4278 ZZ= 0.3763 XY= 0.4933 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6907 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6771 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9064 XYZ= 0.7288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.5043 YYYY= -722.5742 ZZZZ= -247.2951 XXXY= 11.1615 XXXZ= 0.0000 YYYX= 16.4868 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.7151 XXZZ= -59.3431 YYZZ= -142.0977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2577 N-N= 2.166415866737D+02 E-N=-9.753134079950D+02 KE= 2.322192937209D+02 Symmetry A KE= 1.172015375065D+02 Symmetry B KE= 1.150177562144D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C6H10|LKB10|25-Oct -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-0.1231741507,-0.7642763242,1.0558965148|H,0.2794250939,-1.17021 73812,1.9961673962|H,-1.2028814026,-0.9643932903,1.0672136492|C,0.5120 93561,-1.4776203867,-0.106295062|C,-0.1288283048,-2.2548808603,-0.9792 586159|H,1.587868305,-1.3290067142,-0.2202998816|H,0.3899926478,-2.748 5692041,-1.7966973421|H,-1.2011009962,-2.4286610927,-0.9099176584|C,0. 1288283048,2.2548808603,-0.9792586159|H,-0.3899926478,2.7485692041,-1. 7966973421|H,1.2011009962,2.4286610927,-0.9099176584|C,-0.512093561,1. 4776203867,-0.106295062|C,0.1231741507,0.7642763242,1.0558965148|H,-1. 587868305,1.3290067142,-0.2202998816|H,-0.2794250939,1.1702173812,1.99 61673962|H,1.2028814026,0.9643932903,1.0672136492||Version=EM64W-G09Re vD.01|State=1-A|HF=-234.6106881|RMSD=3.505e-009|RMSF=3.740e-005|Dipole =0.,0.,0.1726672|Quadrupole=1.5280068,-1.8077653,0.2797585,0.3541217,0 .,0.|PG=C02 [X(C6H10)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 11:33:18 2013.