Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3112. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\gauche 2 dft.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 -0.12865 0.76463 1.07445 H 0.27975 1.18113 1.99162 H -1.1971 0.95313 1.07885 C 0.12865 -0.76463 1.07445 H 1.1971 -0.95313 1.07885 H -0.27975 -1.18113 1.99162 C 0.51009 1.44615 -0.10987 C -0.12865 2.19143 -0.98593 H 1.57031 1.28961 -0.21464 H -1.18658 2.36695 -0.91717 H 0.37778 2.65561 -1.81056 C -0.51009 -1.44615 -0.10987 C 0.12865 -2.19143 -0.98593 H -1.57031 -1.28961 -0.21464 H -0.37778 -2.65561 -1.81056 H 1.18658 -2.36695 -0.91717 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) 1.085 estimate D2E/DX2 ! ! R3 R(1,4) 1.5508 estimate D2E/DX2 ! ! R4 R(1,7) 1.5083 estimate D2E/DX2 ! ! R5 R(4,5) 1.085 estimate D2E/DX2 ! ! R6 R(4,6) 1.087 estimate D2E/DX2 ! ! R7 R(4,12) 1.5083 estimate D2E/DX2 ! ! R8 R(7,8) 1.3156 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0746 estimate D2E/DX2 ! ! R11 R(8,11) 1.0733 estimate D2E/DX2 ! ! R12 R(12,13) 1.3156 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4587 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3928 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.2864 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5558 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9813 estimate D2E/DX2 ! ! A6 A(4,1,7) 112.0435 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.5558 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3928 estimate D2E/DX2 ! ! A9 A(1,4,12) 112.0435 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.4587 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.9813 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.2864 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.9739 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.3188 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.7073 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8624 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8384 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.299 estimate D2E/DX2 ! ! A19 A(4,12,13) 124.9739 estimate D2E/DX2 ! ! A20 A(4,12,14) 115.3188 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7073 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8384 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8624 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.299 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.5294 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 54.448 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 175.1226 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -179.5068 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.5294 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 58.1452 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 58.1452 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 175.1226 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -64.2028 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -115.9057 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 64.0476 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 1.8337 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -178.213 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 123.9391 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -56.1076 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 123.9391 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -56.1076 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 1.8337 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -178.213 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -115.9057 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 64.0476 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -0.3268 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 179.8456 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 179.7218 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -0.1058 estimate D2E/DX2 ! ! D26 D(4,12,13,15) 179.8456 estimate D2E/DX2 ! ! D27 D(4,12,13,16) -0.3268 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1058 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.7218 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 -0.128651 0.764633 1.074450 2 1 0 0.279752 1.181134 1.991621 3 1 0 -1.197096 0.953131 1.078850 4 6 0 0.128651 -0.764633 1.074450 5 1 0 1.197096 -0.953131 1.078850 6 1 0 -0.279752 -1.181134 1.991621 7 6 0 0.510086 1.446149 -0.109866 8 6 0 -0.128651 2.191426 -0.985935 9 1 0 1.570310 1.289608 -0.214636 10 1 0 -1.186576 2.366951 -0.917170 11 1 0 0.377778 2.655608 -1.810560 12 6 0 -0.510086 -1.446149 -0.109866 13 6 0 0.128651 -2.191426 -0.985935 14 1 0 -1.570310 -1.289608 -0.214636 15 1 0 -0.377778 -2.655608 -1.810560 16 1 0 1.186576 -2.366951 -0.917170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086954 0.000000 3 H 1.084954 1.751062 0.000000 4 C 1.550761 2.156396 2.169870 0.000000 5 H 2.169870 2.495948 3.060391 1.084954 0.000000 6 H 2.156396 2.427624 2.495948 1.086954 1.751062 7 C 1.508327 2.130618 2.137892 2.536859 2.764340 8 C 2.506177 3.170697 2.634063 3.612433 3.988631 9 H 2.196317 2.558295 3.073249 2.821352 2.615774 10 H 2.766438 3.466604 2.446036 3.937409 4.548509 11 H 3.486479 4.079247 3.705043 4.481450 4.694993 12 C 2.536859 3.455822 2.764340 1.508327 2.137892 13 C 3.612433 4.501426 3.988631 2.506177 2.634063 14 H 2.821352 3.794056 2.615774 2.196317 3.073249 15 H 4.481450 5.441462 4.694993 3.486479 3.705043 16 H 3.937409 4.676783 4.548509 2.766438 2.446036 6 7 8 9 10 6 H 0.000000 7 C 3.455822 0.000000 8 C 4.501426 1.315644 0.000000 9 H 3.794056 1.076827 2.072353 0.000000 10 H 4.676783 2.092433 1.074589 3.042144 0.000000 11 H 5.441462 2.091090 1.073285 2.415587 1.824465 12 C 2.130618 3.066943 3.760977 3.438515 3.955896 13 C 3.170697 3.760977 4.390399 3.845891 4.744824 14 H 2.558295 3.438515 3.845891 4.063969 3.743157 15 H 4.079247 4.528253 4.922988 4.680464 5.165113 16 H 3.466604 3.955896 4.744824 3.743157 5.295439 11 12 13 14 15 11 H 0.000000 12 C 4.528253 0.000000 13 C 4.922988 1.315644 0.000000 14 H 4.680464 1.076827 2.072353 0.000000 15 H 5.364688 2.091090 1.073285 2.415587 0.000000 16 H 5.165113 2.092433 1.074589 3.042144 1.824465 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 -0.128651 0.764633 1.074450 2 1 0 0.279752 1.181134 1.991621 3 1 0 -1.197096 0.953131 1.078850 4 6 0 0.128651 -0.764633 1.074450 5 1 0 1.197096 -0.953131 1.078850 6 1 0 -0.279752 -1.181134 1.991621 7 6 0 0.510086 1.446149 -0.109866 8 6 0 -0.128651 2.191426 -0.985935 9 1 0 1.570310 1.289608 -0.214636 10 1 0 -1.186576 2.366951 -0.917170 11 1 0 0.377778 2.655608 -1.810560 12 6 0 -0.510086 -1.446149 -0.109866 13 6 0 0.128651 -2.191426 -0.985935 14 1 0 -1.570310 -1.289608 -0.214636 15 1 0 -0.377778 -2.655608 -1.810560 16 1 0 1.186576 -2.366951 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453015 2.1862300 1.7837405 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 218.7350032917 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) = -234.608513600 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 -0.76657 -0.71254 -0.63020 Alpha occ. eigenvalues -- -0.55488 -0.55254 -0.46845 -0.45749 -0.43190 Alpha occ. eigenvalues -- -0.43001 -0.39516 -0.36989 -0.35444 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25227 -0.25084 Alpha virt. eigenvalues -- 0.02965 0.03180 0.11462 0.11642 0.13432 Alpha virt. eigenvalues -- 0.14774 0.15775 0.17841 0.18514 0.19581 Alpha virt. eigenvalues -- 0.19852 0.20362 0.23874 0.29406 0.31164 Alpha virt. eigenvalues -- 0.36929 0.39081 0.48915 0.49285 0.51606 Alpha virt. eigenvalues -- 0.53758 0.53779 0.58478 0.62045 0.63269 Alpha virt. eigenvalues -- 0.65861 0.66189 0.68778 0.68811 0.71673 Alpha virt. eigenvalues -- 0.75678 0.77667 0.81314 0.86273 0.86397 Alpha virt. eigenvalues -- 0.86836 0.88985 0.90593 0.92550 0.93767 Alpha virt. eigenvalues -- 0.95163 0.96172 0.99099 0.99546 1.11884 Alpha virt. eigenvalues -- 1.12341 1.17487 1.24862 1.33252 1.36259 Alpha virt. eigenvalues -- 1.38603 1.48142 1.49712 1.61343 1.63268 Alpha virt. eigenvalues -- 1.67987 1.71174 1.76379 1.86877 1.89631 Alpha virt. eigenvalues -- 1.90124 1.96648 1.99658 2.00473 2.03517 Alpha virt. eigenvalues -- 2.13810 2.17524 2.21711 2.24344 2.26909 Alpha virt. eigenvalues -- 2.34648 2.37863 2.46501 2.48201 2.52282 Alpha virt. eigenvalues -- 2.60265 2.61665 2.78686 2.81646 2.89448 Alpha virt. eigenvalues -- 2.91908 4.09940 4.16415 4.19591 4.36673 Alpha virt. eigenvalues -- 4.38877 4.51834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063852 0.363069 0.369608 0.339704 -0.037147 -0.036521 2 H 0.363069 0.599574 -0.034810 -0.036521 -0.002650 -0.003051 3 H 0.369608 -0.034810 0.595007 -0.037147 0.005346 -0.002650 4 C 0.339704 -0.036521 -0.037147 5.063852 0.369608 0.363069 5 H -0.037147 -0.002650 0.005346 0.369608 0.595007 -0.034810 6 H -0.036521 -0.003051 -0.002650 0.363069 -0.034810 0.599574 7 C 0.400144 -0.035189 -0.039293 -0.048077 -0.005947 0.005061 8 C -0.033108 0.000450 -0.006833 -0.000994 0.000194 -0.000107 9 H -0.060777 -0.001324 0.005627 -0.001663 0.004148 -0.000050 10 H -0.014286 0.000217 0.007303 0.000264 0.000017 -0.000009 11 H 0.005537 -0.000230 0.000044 -0.000152 0.000004 0.000004 12 C -0.048077 0.005061 -0.005947 0.400144 -0.039293 -0.035189 13 C -0.000994 -0.000107 0.000194 -0.033108 -0.006833 0.000450 14 H -0.001663 -0.000050 0.004148 -0.060777 0.005627 -0.001324 15 H -0.000152 0.000004 0.000004 0.005537 0.000044 -0.000230 16 H 0.000264 -0.000009 0.000017 -0.014286 0.007303 0.000217 7 8 9 10 11 12 1 C 0.400144 -0.033108 -0.060777 -0.014286 0.005537 -0.048077 2 H -0.035189 0.000450 -0.001324 0.000217 -0.000230 0.005061 3 H -0.039293 -0.006833 0.005627 0.007303 0.000044 -0.005947 4 C -0.048077 -0.000994 -0.001663 0.000264 -0.000152 0.400144 5 H -0.005947 0.000194 0.004148 0.000017 0.000004 -0.039293 6 H 0.005061 -0.000107 -0.000050 -0.000009 0.000004 -0.035189 7 C 4.737532 0.697569 0.369078 -0.034891 -0.023836 0.002089 8 C 0.697569 4.993668 -0.048273 0.370073 0.365811 0.001582 9 H 0.369078 -0.048273 0.614492 0.006736 -0.009170 -0.000605 10 H -0.034891 0.370073 0.006736 0.578665 -0.046164 -0.000018 11 H -0.023836 0.365811 -0.009170 -0.046164 0.571822 -0.000030 12 C 0.002089 0.001582 -0.000605 -0.000018 -0.000030 4.737532 13 C 0.001582 -0.000214 0.000304 0.000009 0.000015 0.697569 14 H -0.000605 0.000304 0.000046 0.000021 0.000001 0.369078 15 H -0.000030 0.000015 0.000001 0.000000 0.000000 -0.023836 16 H -0.000018 0.000009 0.000021 0.000000 0.000000 -0.034891 13 14 15 16 1 C -0.000994 -0.001663 -0.000152 0.000264 2 H -0.000107 -0.000050 0.000004 -0.000009 3 H 0.000194 0.004148 0.000004 0.000017 4 C -0.033108 -0.060777 0.005537 -0.014286 5 H -0.006833 0.005627 0.000044 0.007303 6 H 0.000450 -0.001324 -0.000230 0.000217 7 C 0.001582 -0.000605 -0.000030 -0.000018 8 C -0.000214 0.000304 0.000015 0.000009 9 H 0.000304 0.000046 0.000001 0.000021 10 H 0.000009 0.000021 0.000000 0.000000 11 H 0.000015 0.000001 0.000000 0.000000 12 C 0.697569 0.369078 -0.023836 -0.034891 13 C 4.993668 -0.048273 0.365811 0.370073 14 H -0.048273 0.614492 -0.009170 0.006736 15 H 0.365811 -0.009170 0.571822 -0.046164 16 H 0.370073 0.006736 -0.046164 0.578665 Mulliken charges: 1 1 C -0.309452 2 H 0.145567 3 H 0.139383 4 C -0.309452 5 H 0.139383 6 H 0.145567 7 C -0.025170 8 C -0.340145 9 H 0.121410 10 H 0.132063 11 H 0.136344 12 C -0.025170 13 C -0.340145 14 H 0.121410 15 H 0.136344 16 H 0.132063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024502 4 C -0.024502 7 C 0.096240 8 C -0.071737 12 C 0.096240 13 C -0.071737 Electronic spatial extent (au): = 733.6930 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= -35.7812 YY= -40.3670 ZZ= -37.4097 XY= -0.4702 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0714 YY= -2.5144 ZZ= 0.4429 XY= -0.4702 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3303 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5964 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0765 XYZ= -0.5276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.8307 YYYY= -689.0768 ZZZZ= -249.8689 XXXY= -9.3873 XXXZ= 0.0000 YYYX= -14.6179 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.3172 XXZZ= -59.4155 YYZZ= -137.7202 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5474 N-N= 2.187350032917D+02 E-N=-9.797381070777D+02 KE= 2.325023537792D+02 Symmetry A KE= 1.173239465478D+02 Symmetry B KE= 1.151784072313D+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 0.008296164 -0.006233708 -0.008558625 2 1 0.002361663 0.003023311 0.007544227 3 1 -0.007963242 0.002204392 0.000510858 4 6 -0.008296164 0.006233708 -0.008558625 5 1 0.007963242 -0.002204392 0.000510858 6 1 -0.002361663 -0.003023311 0.007544227 7 6 -0.001955257 -0.009429628 0.017456917 8 6 -0.004480329 0.006785173 -0.008551315 9 1 0.010213083 -0.001345889 -0.001340055 10 1 -0.009819190 0.001633178 0.000733107 11 1 0.004581745 0.004451279 -0.007795115 12 6 0.001955257 0.009429628 0.017456917 13 6 0.004480329 -0.006785173 -0.008551315 14 1 -0.010213083 0.001345889 -0.001340055 15 1 -0.004581745 -0.004451279 -0.007795115 16 1 0.009819190 -0.001633178 0.000733107 ------------------------------------------------------------------- Cartesian Forces: Max 0.017456917 RMS 0.006972952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022408624 RMS 0.005365925 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 --- 0.03205 0.03205 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05419 0.05419 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 0.27587 0.31519 0.31519 Eigenvalues --- 0.35167 0.35167 0.35402 0.35402 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63029 0.63029 RFO step: Lambda=-4.37588888D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03941992 RMS(Int)= 0.00018931 Iteration 2 RMS(Cart)= 0.00026313 RMS(Int)= 0.00002471 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002471 ClnCor: largest displacement from symmetrization is 7.10D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00841 0.00000 0.02362 0.02362 2.07767 R2 2.05027 0.00823 0.00000 0.02296 0.02296 2.07322 R3 2.93051 0.00087 0.00000 0.00311 0.00311 2.93362 R4 2.85033 -0.00007 0.00000 -0.00023 -0.00023 2.85010 R5 2.05027 0.00823 0.00000 0.02296 0.02296 2.07322 R6 2.05405 0.00841 0.00000 0.02362 0.02362 2.07767 R7 2.85033 -0.00007 0.00000 -0.00023 -0.00023 2.85010 R8 2.48621 0.02241 0.00000 0.03531 0.03531 2.52151 R9 2.03491 0.01038 0.00000 0.02819 0.02819 2.06310 R10 2.03068 0.00998 0.00000 0.02691 0.02691 2.05759 R11 2.02822 0.01007 0.00000 0.02704 0.02704 2.05526 R12 2.48621 0.02241 0.00000 0.03531 0.03531 2.52151 R13 2.03491 0.01038 0.00000 0.02819 0.02819 2.06310 R14 2.02822 0.01007 0.00000 0.02704 0.02704 2.05526 R15 2.03068 0.00998 0.00000 0.02691 0.02691 2.05759 A1 1.87551 0.00004 0.00000 -0.01073 -0.01076 1.86475 A2 1.89181 -0.00145 0.00000 -0.00735 -0.00739 1.88443 A3 1.90741 -0.00074 0.00000 -0.00082 -0.00081 1.90660 A4 1.91211 -0.00052 0.00000 0.00125 0.00120 1.91331 A5 1.91954 -0.00149 0.00000 -0.00475 -0.00484 1.91469 A6 1.95553 0.00400 0.00000 0.02104 0.02099 1.97652 A7 1.91211 -0.00052 0.00000 0.00125 0.00120 1.91331 A8 1.89181 -0.00145 0.00000 -0.00735 -0.00739 1.88443 A9 1.95553 0.00400 0.00000 0.02104 0.02099 1.97652 A10 1.87551 0.00004 0.00000 -0.01073 -0.01076 1.86475 A11 1.91954 -0.00149 0.00000 -0.00475 -0.00484 1.91469 A12 1.90741 -0.00074 0.00000 -0.00082 -0.00081 1.90660 A13 2.18121 0.00161 0.00000 0.00720 0.00720 2.18840 A14 2.01269 -0.00044 0.00000 -0.00134 -0.00134 2.01136 A15 2.08929 -0.00118 0.00000 -0.00586 -0.00586 2.08343 A16 2.12690 -0.00024 0.00000 -0.00148 -0.00148 2.12542 A17 2.12648 0.00033 0.00000 0.00201 0.00201 2.12849 A18 2.02980 -0.00009 0.00000 -0.00053 -0.00053 2.02927 A19 2.18121 0.00161 0.00000 0.00720 0.00720 2.18840 A20 2.01269 -0.00044 0.00000 -0.00134 -0.00134 2.01136 A21 2.08929 -0.00118 0.00000 -0.00586 -0.00586 2.08343 A22 2.12648 0.00033 0.00000 0.00201 0.00201 2.12849 A23 2.12690 -0.00024 0.00000 -0.00148 -0.00148 2.12542 A24 2.02980 -0.00009 0.00000 -0.00053 -0.00053 2.02927 D1 -1.09134 -0.00013 0.00000 -0.00950 -0.00947 -1.10081 D2 0.95030 -0.00119 0.00000 -0.02583 -0.02580 0.92450 D3 3.05647 -0.00057 0.00000 -0.01857 -0.01859 3.03787 D4 -3.13298 0.00094 0.00000 0.00683 0.00686 -3.12612 D5 -1.09134 -0.00013 0.00000 -0.00950 -0.00947 -1.10081 D6 1.01483 0.00049 0.00000 -0.00225 -0.00226 1.01256 D7 1.01483 0.00049 0.00000 -0.00225 -0.00226 1.01256 D8 3.05647 -0.00057 0.00000 -0.01857 -0.01859 3.03787 D9 -1.12055 0.00005 0.00000 -0.01132 -0.01138 -1.13193 D10 -2.02294 0.00051 0.00000 0.00758 0.00759 -2.01535 D11 1.11784 0.00054 0.00000 0.00901 0.00902 1.12686 D12 0.03200 -0.00076 0.00000 -0.00873 -0.00872 0.02328 D13 -3.11040 -0.00073 0.00000 -0.00730 -0.00729 -3.11769 D14 2.16315 0.00026 0.00000 0.00389 0.00387 2.16702 D15 -0.97926 0.00029 0.00000 0.00532 0.00530 -0.97396 D16 2.16315 0.00026 0.00000 0.00389 0.00387 2.16702 D17 -0.97926 0.00029 0.00000 0.00532 0.00530 -0.97396 D18 0.03200 -0.00076 0.00000 -0.00873 -0.00872 0.02328 D19 -3.11040 -0.00073 0.00000 -0.00730 -0.00729 -3.11769 D20 -2.02294 0.00051 0.00000 0.00758 0.00759 -2.01535 D21 1.11784 0.00054 0.00000 0.00901 0.00902 1.12686 D22 -0.00570 0.00006 0.00000 0.00205 0.00205 -0.00366 D23 3.13890 0.00000 0.00000 0.00038 0.00037 3.13927 D24 3.13674 0.00003 0.00000 0.00056 0.00056 3.13730 D25 -0.00185 -0.00003 0.00000 -0.00111 -0.00111 -0.00296 D26 3.13890 0.00000 0.00000 0.00038 0.00037 3.13927 D27 -0.00570 0.00006 0.00000 0.00205 0.00205 -0.00366 D28 -0.00185 -0.00003 0.00000 -0.00111 -0.00111 -0.00296 D29 3.13674 0.00003 0.00000 0.00056 0.00056 3.13730 Item Value Threshold Converged? Maximum Force 0.022409 0.000450 NO RMS Force 0.005366 0.000300 NO Maximum Displacement 0.145635 0.001800 NO RMS Displacement 0.039454 0.001200 NO Predicted change in Energy=-2.216566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125492 0.765991 1.063782 2 1 0 0.279930 1.176129 1.999849 3 1 0 -1.204814 0.962550 1.071775 4 6 0 0.125492 -0.765991 1.063782 5 1 0 1.204814 -0.962550 1.071775 6 1 0 -0.279930 -1.176129 1.999849 7 6 0 0.511587 1.473559 -0.105906 8 6 0 -0.130129 2.246191 -0.984355 9 1 0 1.586957 1.319194 -0.213887 10 1 0 -1.202246 2.423571 -0.916129 11 1 0 0.386774 2.732674 -1.808375 12 6 0 -0.511587 -1.473559 -0.105906 13 6 0 0.130129 -2.246191 -0.984355 14 1 0 -1.586957 -1.319194 -0.213887 15 1 0 -0.386774 -2.732674 -1.808375 16 1 0 1.202246 -2.423571 -0.916129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099455 0.000000 3 H 1.097103 1.763917 0.000000 4 C 1.552405 2.161458 2.181200 0.000000 5 H 2.181200 2.508123 3.084205 1.097103 0.000000 6 H 2.161458 2.417966 2.508123 1.099455 1.763917 7 C 1.508208 2.139236 2.143384 2.555939 2.793228 8 C 2.527029 3.196662 2.651481 3.651499 4.038039 9 H 2.207024 2.574765 3.094206 2.848914 2.646756 10 H 2.797681 3.500841 2.467053 3.981990 4.605596 11 H 3.518457 4.115436 3.736543 4.534116 4.755958 12 C 2.555939 3.475852 2.793228 1.508208 2.143384 13 C 3.651499 4.543147 4.038039 2.527029 2.651481 14 H 2.848914 3.822634 2.646756 2.207024 3.094206 15 H 4.534116 5.497800 4.755958 3.518457 3.736543 16 H 3.981990 4.723498 4.605596 2.797681 2.467053 6 7 8 9 10 6 H 0.000000 7 C 3.475852 0.000000 8 C 4.543147 1.334328 0.000000 9 H 3.822634 1.091746 2.097934 0.000000 10 H 4.723498 2.120426 1.088831 3.080981 0.000000 11 H 5.497800 2.121167 1.087596 2.445558 1.848413 12 C 2.139236 3.119679 3.841058 3.494999 4.039938 13 C 3.196662 3.841058 4.499914 3.927841 4.856599 14 H 2.574765 3.494999 3.927841 4.127326 3.827458 15 H 4.115436 4.625782 5.053115 4.780758 5.296033 16 H 3.500841 4.039938 4.856599 3.827458 5.410764 11 12 13 14 15 11 H 0.000000 12 C 4.625782 0.000000 13 C 5.053115 1.334328 0.000000 14 H 4.780758 1.091746 2.097934 0.000000 15 H 5.519820 2.121167 1.087596 2.445558 0.000000 16 H 5.296033 2.120426 1.088831 3.080981 1.848413 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 -0.123092 0.766380 1.064896 2 1 0 0.283613 1.175246 2.000964 3 1 0 -1.201793 0.966319 1.072890 4 6 0 0.123092 -0.766380 1.064896 5 1 0 1.201793 -0.966319 1.072890 6 1 0 -0.283613 -1.175246 2.000964 7 6 0 0.516200 1.471950 -0.104791 8 6 0 -0.123092 2.246587 -0.983240 9 1 0 1.591081 1.314217 -0.212772 10 1 0 -1.194649 2.427325 -0.915015 11 1 0 0.395332 2.731449 -1.807260 12 6 0 -0.516200 -1.471950 -0.104791 13 6 0 0.123092 -2.246587 -0.983240 14 1 0 -1.591081 -1.314217 -0.212772 15 1 0 -0.395332 -2.731449 -1.807260 16 1 0 1.194649 -2.427325 -0.915015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7695821 2.0989309 1.7304338 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 216.5341259097 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\gauche 2 dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001373 Ang= 0.16 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) = -234.610634046 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 0.001687254 -0.001315288 -0.002390532 2 1 -0.000151527 0.000012898 0.000539358 3 1 -0.000446703 0.000253062 0.000321264 4 6 -0.001687254 0.001315288 -0.002390532 5 1 0.000446703 -0.000253062 0.000321264 6 1 0.000151527 -0.000012898 0.000539358 7 6 -0.001829466 -0.000108336 0.001048651 8 6 0.000899628 -0.000534523 0.000338464 9 1 0.000035522 0.000395291 -0.000641438 10 1 0.000250997 -0.000277743 0.000230158 11 1 0.000047256 -0.000248646 0.000554075 12 6 0.001829466 0.000108336 0.001048651 13 6 -0.000899628 0.000534523 0.000338464 14 1 -0.000035522 -0.000395291 -0.000641438 15 1 -0.000047256 0.000248646 0.000554075 16 1 -0.000250997 0.000277743 0.000230158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390532 RMS 0.000860556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924645 RMS 0.000590282 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 3.4196D-01 Trust test= 9.57D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01721 Eigenvalues --- 0.03204 0.03205 0.03205 0.03205 0.03977 Eigenvalues --- 0.03980 0.05330 0.05387 0.09425 0.09428 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 0.27527 0.31045 0.31519 Eigenvalues --- 0.34885 0.35167 0.35303 0.35402 0.36375 Eigenvalues --- 0.36380 0.36656 0.36705 0.36818 0.37739 Eigenvalues --- 0.63029 0.67071 RFO step: Lambda=-8.28168107D-05 EMin= 2.30260089D-03 Quartic linear search produced a step of -0.01667. Iteration 1 RMS(Cart)= 0.00793232 RMS(Int)= 0.00002469 Iteration 2 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 ClnCor: largest displacement from symmetrization is 6.05D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07767 0.00041 -0.00039 0.00194 0.00155 2.07922 R2 2.07322 0.00049 -0.00038 0.00213 0.00175 2.07498 R3 2.93362 -0.00188 -0.00005 -0.00658 -0.00663 2.92699 R4 2.85010 -0.00181 0.00000 -0.00565 -0.00564 2.84446 R5 2.07322 0.00049 -0.00038 0.00213 0.00175 2.07498 R6 2.07767 0.00041 -0.00039 0.00194 0.00155 2.07922 R7 2.85010 -0.00181 0.00000 -0.00565 -0.00564 2.84446 R8 2.52151 -0.00192 -0.00059 -0.00180 -0.00239 2.51913 R9 2.06310 0.00004 -0.00047 0.00106 0.00059 2.06369 R10 2.05759 -0.00027 -0.00045 0.00018 -0.00027 2.05732 R11 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05436 R12 2.52151 -0.00192 -0.00059 -0.00180 -0.00239 2.51913 R13 2.06310 0.00004 -0.00047 0.00106 0.00059 2.06369 R14 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05436 R15 2.05759 -0.00027 -0.00045 0.00018 -0.00027 2.05732 A1 1.86475 -0.00010 0.00018 -0.00428 -0.00410 1.86065 A2 1.88443 -0.00035 0.00012 -0.00280 -0.00268 1.88175 A3 1.90660 0.00001 0.00001 0.00094 0.00095 1.90755 A4 1.91331 -0.00007 -0.00002 0.00053 0.00050 1.91381 A5 1.91469 -0.00017 0.00008 0.00048 0.00056 1.91525 A6 1.97652 0.00064 -0.00035 0.00456 0.00421 1.98073 A7 1.91331 -0.00007 -0.00002 0.00053 0.00050 1.91381 A8 1.88443 -0.00035 0.00012 -0.00280 -0.00268 1.88175 A9 1.97652 0.00064 -0.00035 0.00456 0.00421 1.98073 A10 1.86475 -0.00010 0.00018 -0.00428 -0.00410 1.86065 A11 1.91469 -0.00017 0.00008 0.00048 0.00056 1.91525 A12 1.90660 0.00001 0.00001 0.00094 0.00095 1.90755 A13 2.18840 -0.00006 -0.00012 -0.00001 -0.00013 2.18827 A14 2.01136 0.00081 0.00002 0.00485 0.00487 2.01623 A15 2.08343 -0.00075 0.00010 -0.00484 -0.00474 2.07868 A16 2.12542 -0.00026 0.00002 -0.00162 -0.00159 2.12383 A17 2.12849 -0.00019 -0.00003 -0.00107 -0.00111 2.12738 A18 2.02927 0.00044 0.00001 0.00269 0.00270 2.03197 A19 2.18840 -0.00006 -0.00012 -0.00001 -0.00013 2.18827 A20 2.01136 0.00081 0.00002 0.00485 0.00487 2.01623 A21 2.08343 -0.00075 0.00010 -0.00484 -0.00474 2.07868 A22 2.12849 -0.00019 -0.00003 -0.00107 -0.00111 2.12738 A23 2.12542 -0.00026 0.00002 -0.00162 -0.00159 2.12383 A24 2.02927 0.00044 0.00001 0.00269 0.00270 2.03197 D1 -1.10081 -0.00001 0.00016 -0.00552 -0.00536 -1.10617 D2 0.92450 -0.00037 0.00043 -0.01188 -0.01144 0.91306 D3 3.03787 -0.00019 0.00031 -0.00973 -0.00942 3.02845 D4 -3.12612 0.00034 -0.00011 0.00084 0.00073 -3.12540 D5 -1.10081 -0.00001 0.00016 -0.00552 -0.00536 -1.10617 D6 1.01256 0.00016 0.00004 -0.00338 -0.00334 1.00922 D7 1.01256 0.00016 0.00004 -0.00338 -0.00334 1.00922 D8 3.03787 -0.00019 0.00031 -0.00973 -0.00942 3.02845 D9 -1.13193 -0.00002 0.00019 -0.00759 -0.00741 -1.13934 D10 -2.01535 0.00008 -0.00013 0.00184 0.00172 -2.01363 D11 1.12686 0.00005 -0.00015 0.00040 0.00025 1.12711 D12 0.02328 -0.00014 0.00015 -0.00251 -0.00236 0.02092 D13 -3.11769 -0.00017 0.00012 -0.00394 -0.00383 -3.12152 D14 2.16702 0.00010 -0.00006 0.00174 0.00168 2.16870 D15 -0.97396 0.00007 -0.00009 0.00031 0.00022 -0.97374 D16 2.16702 0.00010 -0.00006 0.00174 0.00168 2.16870 D17 -0.97396 0.00007 -0.00009 0.00031 0.00022 -0.97374 D18 0.02328 -0.00014 0.00015 -0.00251 -0.00236 0.02092 D19 -3.11769 -0.00017 0.00012 -0.00394 -0.00383 -3.12152 D20 -2.01535 0.00008 -0.00013 0.00184 0.00172 -2.01363 D21 1.12686 0.00005 -0.00015 0.00040 0.00025 1.12711 D22 -0.00366 -0.00006 -0.00003 -0.00201 -0.00204 -0.00570 D23 3.13927 -0.00013 -0.00001 -0.00421 -0.00421 3.13506 D24 3.13730 -0.00003 -0.00001 -0.00052 -0.00053 3.13677 D25 -0.00296 -0.00010 0.00002 -0.00271 -0.00270 -0.00565 D26 3.13927 -0.00013 -0.00001 -0.00421 -0.00421 3.13506 D27 -0.00366 -0.00006 -0.00003 -0.00201 -0.00204 -0.00570 D28 -0.00296 -0.00010 0.00002 -0.00271 -0.00270 -0.00565 D29 3.13730 -0.00003 -0.00001 -0.00052 -0.00053 3.13677 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.024435 0.001800 NO RMS Displacement 0.007916 0.001200 NO Predicted change in Energy=-4.237356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125403 0.764228 1.057093 2 1 0 0.275768 1.171204 1.997324 3 1 0 -1.205585 0.961220 1.065467 4 6 0 0.125403 -0.764228 1.057093 5 1 0 1.205585 -0.961220 1.065467 6 1 0 -0.275768 -1.171204 1.997324 7 6 0 0.512218 1.476778 -0.105407 8 6 0 -0.127976 2.252086 -0.980685 9 1 0 1.588582 1.328482 -0.215157 10 1 0 -1.200718 2.425211 -0.913657 11 1 0 0.391550 2.745605 -1.798222 12 6 0 -0.512218 -1.476778 -0.105407 13 6 0 0.127976 -2.252086 -0.980685 14 1 0 -1.588582 -1.328482 -0.215157 15 1 0 -0.391550 -2.745605 -1.798222 16 1 0 1.200718 -2.425211 -0.913657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100274 0.000000 3 H 1.098030 1.762629 0.000000 4 C 1.548897 2.156975 2.179168 0.000000 5 H 2.179168 2.506023 3.083751 1.098030 0.000000 6 H 2.156975 2.406464 2.506023 1.100274 1.762629 7 C 1.505223 2.137934 2.141867 2.554044 2.792050 8 C 2.523147 3.193721 2.648455 3.648958 4.036145 9 H 2.207883 2.577458 3.095521 2.852884 2.651306 10 H 2.792673 3.496621 2.461753 3.976805 4.601646 11 H 3.513675 4.110755 3.733039 4.532392 4.754357 12 C 2.554044 3.471918 2.792050 1.505223 2.141867 13 C 3.648958 4.539747 4.036145 2.523147 2.648455 14 H 2.852884 3.823520 2.651306 2.207883 3.095521 15 H 4.532392 5.494804 4.754357 3.513675 3.733039 16 H 3.976805 4.718426 4.601646 2.792673 2.461753 6 7 8 9 10 6 H 0.000000 7 C 3.471918 0.000000 8 C 4.539747 1.333065 0.000000 9 H 3.823520 1.092060 2.094194 0.000000 10 H 4.718426 2.118241 1.088687 3.077485 0.000000 11 H 5.494804 2.118986 1.087121 2.438691 1.849438 12 C 2.137934 3.126175 3.849440 3.506407 4.043863 13 C 3.193721 3.849440 4.511439 3.942064 4.862822 14 H 2.577458 3.506407 3.942064 4.141718 3.837780 15 H 4.110755 4.637988 5.070971 4.798457 5.307970 16 H 3.496621 4.043863 4.862822 3.837780 5.412347 11 12 13 14 15 11 H 0.000000 12 C 4.637988 0.000000 13 C 5.070971 1.333065 0.000000 14 H 4.798457 1.092060 2.094194 0.000000 15 H 5.546767 2.118986 1.087121 2.438691 0.000000 16 H 5.307970 2.118241 1.088687 3.077485 1.849438 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 -0.124081 0.764444 1.058756 2 1 0 0.277793 1.170725 1.998987 3 1 0 -1.203921 0.963304 1.067130 4 6 0 0.124081 -0.764444 1.058756 5 1 0 1.203921 -0.963304 1.067130 6 1 0 -0.277793 -1.170725 1.998987 7 6 0 0.514771 1.475890 -0.103745 8 6 0 -0.124081 2.252304 -0.979023 9 1 0 1.590877 1.325733 -0.213495 10 1 0 -1.196522 2.427284 -0.911994 11 1 0 0.396297 2.744923 -1.796559 12 6 0 -0.514771 -1.475890 -0.103745 13 6 0 0.124081 -2.252304 -0.979023 14 1 0 -1.590877 -1.325733 -0.213495 15 1 0 -0.396297 -2.744923 -1.796559 16 1 0 1.196522 -2.427284 -0.911994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8127560 2.0903294 1.7283652 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 216.6449255362 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\gauche 2 dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000537 Ang= -0.06 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) = -234.610683947 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 0.000559454 -0.000303574 -0.000448464 2 1 -0.000109932 0.000057739 0.000066377 3 1 0.000010391 0.000099214 0.000077164 4 6 -0.000559454 0.000303574 -0.000448464 5 1 -0.000010391 -0.000099214 0.000077164 6 1 0.000109932 -0.000057739 0.000066377 7 6 -0.000252826 -0.000093631 0.000466903 8 6 0.000026674 0.000168850 -0.000221205 9 1 -0.000107804 0.000100444 -0.000147197 10 1 0.000152676 -0.000068087 0.000022693 11 1 -0.000042338 -0.000122477 0.000183727 12 6 0.000252826 0.000093631 0.000466903 13 6 -0.000026674 -0.000168850 -0.000221205 14 1 0.000107804 -0.000100444 -0.000147197 15 1 0.000042338 0.000122477 0.000183727 16 1 -0.000152676 0.000068087 0.000022693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559454 RMS 0.000217296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343098 RMS 0.000120634 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= 2.98D-02 DXNew= 5.7511D-01 8.9408D-02 Trust test= 1.18D+00 RLast= 2.98D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00234 0.00656 0.00656 0.01715 0.01720 Eigenvalues --- 0.03193 0.03205 0.03205 0.03214 0.03946 Eigenvalues --- 0.03987 0.04838 0.05382 0.09465 0.09518 Eigenvalues --- 0.12808 0.12929 0.14622 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.20621 0.21961 Eigenvalues --- 0.22000 0.22053 0.27811 0.30420 0.31519 Eigenvalues --- 0.35001 0.35167 0.35357 0.35402 0.36380 Eigenvalues --- 0.36419 0.36656 0.36711 0.36818 0.37305 Eigenvalues --- 0.63029 0.67615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54878176D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23129 -0.23129 Iteration 1 RMS(Cart)= 0.00354936 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 7.10D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07922 0.00004 0.00036 -0.00003 0.00033 2.07954 R2 2.07498 0.00001 0.00041 -0.00017 0.00023 2.07521 R3 2.92699 -0.00019 -0.00153 0.00036 -0.00118 2.92582 R4 2.84446 -0.00034 -0.00130 -0.00031 -0.00162 2.84284 R5 2.07498 0.00001 0.00041 -0.00017 0.00023 2.07521 R6 2.07922 0.00004 0.00036 -0.00003 0.00033 2.07954 R7 2.84446 -0.00034 -0.00130 -0.00031 -0.00162 2.84284 R8 2.51913 -0.00006 -0.00055 0.00049 -0.00006 2.51907 R9 2.06369 -0.00011 0.00014 -0.00033 -0.00019 2.06350 R10 2.05732 -0.00016 -0.00006 -0.00034 -0.00040 2.05692 R11 2.05436 -0.00022 -0.00021 -0.00042 -0.00063 2.05373 R12 2.51913 -0.00006 -0.00055 0.00049 -0.00006 2.51907 R13 2.06369 -0.00011 0.00014 -0.00033 -0.00019 2.06350 R14 2.05436 -0.00022 -0.00021 -0.00042 -0.00063 2.05373 R15 2.05732 -0.00016 -0.00006 -0.00034 -0.00040 2.05692 A1 1.86065 -0.00004 -0.00095 -0.00128 -0.00222 1.85842 A2 1.88175 -0.00006 -0.00062 0.00064 0.00001 1.88176 A3 1.90755 -0.00006 0.00022 0.00006 0.00028 1.90783 A4 1.91381 -0.00004 0.00012 -0.00010 0.00002 1.91383 A5 1.91525 -0.00014 0.00013 -0.00113 -0.00100 1.91425 A6 1.98073 0.00032 0.00097 0.00165 0.00263 1.98335 A7 1.91381 -0.00004 0.00012 -0.00010 0.00002 1.91383 A8 1.88175 -0.00006 -0.00062 0.00064 0.00001 1.88176 A9 1.98073 0.00032 0.00097 0.00165 0.00263 1.98335 A10 1.86065 -0.00004 -0.00095 -0.00128 -0.00222 1.85842 A11 1.91525 -0.00014 0.00013 -0.00113 -0.00100 1.91425 A12 1.90755 -0.00006 0.00022 0.00006 0.00028 1.90783 A13 2.18827 0.00008 -0.00003 0.00051 0.00048 2.18875 A14 2.01623 0.00015 0.00113 0.00031 0.00144 2.01767 A15 2.07868 -0.00023 -0.00110 -0.00082 -0.00191 2.07677 A16 2.12383 -0.00003 -0.00037 0.00007 -0.00030 2.12353 A17 2.12738 -0.00005 -0.00026 -0.00019 -0.00045 2.12693 A18 2.03197 0.00008 0.00062 0.00013 0.00075 2.03272 A19 2.18827 0.00008 -0.00003 0.00051 0.00048 2.18875 A20 2.01623 0.00015 0.00113 0.00031 0.00144 2.01767 A21 2.07868 -0.00023 -0.00110 -0.00082 -0.00191 2.07677 A22 2.12738 -0.00005 -0.00026 -0.00019 -0.00045 2.12693 A23 2.12383 -0.00003 -0.00037 0.00007 -0.00030 2.12353 A24 2.03197 0.00008 0.00062 0.00013 0.00075 2.03272 D1 -1.10617 -0.00002 -0.00124 0.00432 0.00308 -1.10309 D2 0.91306 -0.00011 -0.00265 0.00311 0.00046 0.91352 D3 3.02845 -0.00003 -0.00218 0.00468 0.00250 3.03095 D4 -3.12540 0.00008 0.00017 0.00553 0.00570 -3.11970 D5 -1.10617 -0.00002 -0.00124 0.00432 0.00308 -1.10309 D6 1.00922 0.00007 -0.00077 0.00590 0.00512 1.01435 D7 1.00922 0.00007 -0.00077 0.00590 0.00512 1.01435 D8 3.02845 -0.00003 -0.00218 0.00468 0.00250 3.03095 D9 -1.13934 0.00005 -0.00171 0.00626 0.00455 -1.13480 D10 -2.01363 0.00008 0.00040 0.00080 0.00120 -2.01243 D11 1.12711 0.00009 0.00006 0.00178 0.00184 1.12895 D12 0.02092 -0.00009 -0.00055 -0.00134 -0.00189 0.01903 D13 -3.12152 -0.00008 -0.00089 -0.00037 -0.00126 -3.12278 D14 2.16870 -0.00001 0.00039 -0.00114 -0.00075 2.16794 D15 -0.97374 0.00000 0.00005 -0.00017 -0.00012 -0.97386 D16 2.16870 -0.00001 0.00039 -0.00114 -0.00075 2.16794 D17 -0.97374 0.00000 0.00005 -0.00017 -0.00012 -0.97386 D18 0.02092 -0.00009 -0.00055 -0.00134 -0.00189 0.01903 D19 -3.12152 -0.00008 -0.00089 -0.00037 -0.00126 -3.12278 D20 -2.01363 0.00008 0.00040 0.00080 0.00120 -2.01243 D21 1.12711 0.00009 0.00006 0.00178 0.00184 1.12895 D22 -0.00570 -0.00001 -0.00047 0.00014 -0.00033 -0.00603 D23 3.13506 0.00000 -0.00097 0.00104 0.00007 3.13513 D24 3.13677 -0.00002 -0.00012 -0.00086 -0.00098 3.13579 D25 -0.00565 -0.00001 -0.00062 0.00003 -0.00059 -0.00624 D26 3.13506 0.00000 -0.00097 0.00104 0.00007 3.13513 D27 -0.00570 -0.00001 -0.00047 0.00014 -0.00033 -0.00603 D28 -0.00565 -0.00001 -0.00062 0.00003 -0.00059 -0.00624 D29 3.13677 -0.00002 -0.00012 -0.00086 -0.00098 3.13579 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.009733 0.001800 NO RMS Displacement 0.003552 0.001200 NO Predicted change in Energy=-3.837458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123331 0.764250 1.055892 2 1 0 0.279188 1.170277 1.996160 3 1 0 -1.203079 0.964147 1.067213 4 6 0 0.123331 -0.764250 1.055892 5 1 0 1.203079 -0.964147 1.067213 6 1 0 -0.279188 -1.170277 1.996160 7 6 0 0.511786 1.477724 -0.106304 8 6 0 -0.129299 2.254850 -0.979268 9 1 0 1.587592 1.329337 -0.220308 10 1 0 -1.201607 2.428408 -0.909925 11 1 0 0.389419 2.748648 -1.796706 12 6 0 -0.511786 -1.477724 -0.106304 13 6 0 0.129299 -2.254850 -0.979268 14 1 0 -1.587592 -1.329337 -0.220308 15 1 0 -0.389419 -2.748648 -1.796706 16 1 0 1.201607 -2.428408 -0.909925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100447 0.000000 3 H 1.098154 1.761405 0.000000 4 C 1.548275 2.156569 2.178726 0.000000 5 H 2.178726 2.504452 3.083490 1.098154 0.000000 6 H 2.156569 2.406236 2.504452 1.100447 1.761405 7 C 1.504366 2.137517 2.140483 2.555004 2.796026 8 C 2.522657 3.193170 2.647075 3.649748 4.040453 9 H 2.208000 2.578750 3.094983 2.855845 2.658125 10 H 2.792228 3.495852 2.460313 3.976552 4.604457 11 H 3.512557 4.109652 3.731290 4.533053 4.759088 12 C 2.555004 3.472449 2.796026 1.504366 2.140483 13 C 3.649748 4.539508 4.040453 2.522657 2.647075 14 H 2.855845 3.826965 2.658125 2.208000 3.094983 15 H 4.533053 5.494619 4.759088 3.512557 3.731290 16 H 3.976552 4.716643 4.604457 2.792228 2.460313 6 7 8 9 10 6 H 0.000000 7 C 3.472449 0.000000 8 C 4.539508 1.333034 0.000000 9 H 3.826965 1.091959 2.092919 0.000000 10 H 4.716643 2.117858 1.088474 3.076225 0.000000 11 H 5.494619 2.118414 1.086788 2.436205 1.849404 12 C 2.137517 3.127679 3.852333 3.507132 4.047163 13 C 3.193170 3.852333 4.517108 3.943226 4.869192 14 H 2.578750 3.507132 3.943226 4.141296 3.839948 15 H 4.109652 4.640243 5.076501 4.798287 5.314879 16 H 3.495852 4.047163 4.869192 3.839948 5.418866 11 12 13 14 15 11 H 0.000000 12 C 4.640243 0.000000 13 C 5.076501 1.333034 0.000000 14 H 4.798287 1.091959 2.092919 0.000000 15 H 5.552194 2.118414 1.086788 2.436205 0.000000 16 H 5.314879 2.117858 1.088474 3.076225 1.849404 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 -0.120270 0.764738 1.057702 2 1 0 0.283871 1.169149 1.997971 3 1 0 -1.199209 0.968956 1.069024 4 6 0 0.120270 -0.764738 1.057702 5 1 0 1.199209 -0.968956 1.069024 6 1 0 -0.283871 -1.169149 1.997971 7 6 0 0.517698 1.475663 -0.104493 8 6 0 -0.120270 2.255350 -0.977457 9 1 0 1.592901 1.322970 -0.218497 10 1 0 -1.191875 2.433199 -0.908115 11 1 0 0.400420 2.747067 -1.794895 12 6 0 -0.517698 -1.475663 -0.104493 13 6 0 0.120270 -2.255350 -0.977457 14 1 0 -1.592901 -1.322970 -0.218497 15 1 0 -0.400420 -2.747067 -1.794895 16 1 0 1.191875 -2.433199 -0.908115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8240382 2.0867493 1.7266364 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 216.6416125329 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\gauche 2 dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001062 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) = -234.610688118 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 -0.000063047 -0.000035281 0.000057881 2 1 -0.000002546 -0.000034209 -0.000025272 3 1 -0.000001697 0.000010089 0.000002877 4 6 0.000063047 0.000035281 0.000057881 5 1 0.000001697 -0.000010089 0.000002877 6 1 0.000002546 0.000034209 -0.000025272 7 6 0.000111622 -0.000057878 -0.000003853 8 6 -0.000064579 0.000028539 -0.000034973 9 1 -0.000009099 0.000012391 -0.000003859 10 1 0.000007849 0.000012160 -0.000005161 11 1 0.000013343 0.000000437 0.000012359 12 6 -0.000111622 0.000057878 -0.000003853 13 6 0.000064579 -0.000028539 -0.000034973 14 1 0.000009099 -0.000012391 -0.000003859 15 1 -0.000013343 -0.000000437 0.000012359 16 1 -0.000007849 -0.000012160 -0.000005161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111622 RMS 0.000037276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068407 RMS 0.000020399 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= -4.17D-06 DEPred=-3.84D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.7511D-01 4.3359D-02 Trust test= 1.09D+00 RLast= 1.45D-02 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00656 0.00656 0.01713 0.01725 Eigenvalues --- 0.03183 0.03205 0.03205 0.03215 0.03927 Eigenvalues --- 0.03973 0.04870 0.05375 0.09493 0.09609 Eigenvalues --- 0.12539 0.12947 0.14391 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16064 0.20874 0.21959 Eigenvalues --- 0.22000 0.22196 0.27554 0.31079 0.31519 Eigenvalues --- 0.35059 0.35167 0.35367 0.35402 0.36380 Eigenvalues --- 0.36418 0.36656 0.36712 0.36818 0.37174 Eigenvalues --- 0.63029 0.68327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.55362596D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93418 0.08450 -0.01868 Iteration 1 RMS(Cart)= 0.00044152 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.50D-12 for atom 16. 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 2.92582 -0.00006 -0.00005 -0.00016 -0.00020 2.92561 R4 2.84284 0.00004 0.00000 0.00011 0.00011 2.84295 R5 2.07521 0.00000 0.00002 0.00000 0.00001 2.07522 R6 2.07954 -0.00004 0.00001 -0.00010 -0.00009 2.07945 R7 2.84284 0.00004 0.00000 0.00011 0.00011 2.84295 R8 2.51907 0.00007 -0.00004 0.00014 0.00010 2.51917 R9 2.06350 -0.00001 0.00002 -0.00006 -0.00004 2.06347 R10 2.05692 0.00000 0.00002 -0.00003 -0.00001 2.05691 R11 2.05373 0.00000 0.00002 -0.00004 -0.00002 2.05371 R12 2.51907 0.00007 -0.00004 0.00014 0.00010 2.51917 R13 2.06350 -0.00001 0.00002 -0.00006 -0.00004 2.06347 R14 2.05373 0.00000 0.00002 -0.00004 -0.00002 2.05371 R15 2.05692 0.00000 0.00002 -0.00003 -0.00001 2.05691 A1 1.85842 0.00000 0.00007 -0.00005 0.00002 1.85844 A2 1.88176 -0.00002 -0.00005 -0.00019 -0.00025 1.88152 A3 1.90783 0.00001 0.00000 0.00002 0.00002 1.90784 A4 1.91383 0.00002 0.00001 0.00016 0.00016 1.91400 A5 1.91425 0.00000 0.00008 0.00000 0.00008 1.91432 A6 1.98335 -0.00001 -0.00009 0.00006 -0.00003 1.98332 A7 1.91383 0.00002 0.00001 0.00016 0.00016 1.91400 A8 1.88176 -0.00002 -0.00005 -0.00019 -0.00025 1.88152 A9 1.98335 -0.00001 -0.00009 0.00006 -0.00003 1.98332 A10 1.85842 0.00000 0.00007 -0.00005 0.00002 1.85844 A11 1.91425 0.00000 0.00008 0.00000 0.00008 1.91432 A12 1.90783 0.00001 0.00000 0.00002 0.00002 1.90784 A13 2.18875 -0.00003 -0.00003 -0.00008 -0.00011 2.18864 A14 2.01767 0.00003 0.00000 0.00015 0.00015 2.01781 A15 2.07677 0.00000 0.00004 -0.00007 -0.00003 2.07673 A16 2.12353 0.00002 -0.00001 0.00013 0.00012 2.12365 A17 2.12693 -0.00002 0.00001 -0.00014 -0.00013 2.12680 A18 2.03272 0.00000 0.00000 0.00001 0.00001 2.03273 A19 2.18875 -0.00003 -0.00003 -0.00008 -0.00011 2.18864 A20 2.01767 0.00003 0.00000 0.00015 0.00015 2.01781 A21 2.07677 0.00000 0.00004 -0.00007 -0.00003 2.07673 A22 2.12693 -0.00002 0.00001 -0.00014 -0.00013 2.12680 A23 2.12353 0.00002 -0.00001 0.00013 0.00012 2.12365 A24 2.03272 0.00000 0.00000 0.00001 0.00001 2.03273 D1 -1.10309 0.00000 -0.00030 0.00048 0.00017 -1.10292 D2 0.91352 0.00000 -0.00024 0.00039 0.00014 0.91366 D3 3.03095 0.00000 -0.00034 0.00031 -0.00003 3.03092 D4 -3.11970 0.00000 -0.00036 0.00056 0.00020 -3.11949 D5 -1.10309 0.00000 -0.00030 0.00048 0.00017 -1.10292 D6 1.01435 0.00000 -0.00040 0.00040 0.00000 1.01435 D7 1.01435 0.00000 -0.00040 0.00040 0.00000 1.01435 D8 3.03095 0.00000 -0.00034 0.00031 -0.00003 3.03092 D9 -1.13480 -0.00001 -0.00044 0.00024 -0.00020 -1.13500 D10 -2.01243 -0.00001 -0.00005 0.00028 0.00023 -2.01220 D11 1.12895 -0.00001 -0.00012 -0.00009 -0.00021 1.12874 D12 0.01903 0.00000 0.00008 0.00023 0.00031 0.01933 D13 -3.12278 0.00000 0.00001 -0.00015 -0.00014 -3.12291 D14 2.16794 0.00002 0.00008 0.00047 0.00055 2.16850 D15 -0.97386 0.00001 0.00001 0.00010 0.00011 -0.97375 D16 2.16794 0.00002 0.00008 0.00047 0.00055 2.16850 D17 -0.97386 0.00001 0.00001 0.00010 0.00011 -0.97375 D18 0.01903 0.00000 0.00008 0.00023 0.00031 0.01933 D19 -3.12278 0.00000 0.00001 -0.00015 -0.00014 -3.12291 D20 -2.01243 -0.00001 -0.00005 0.00028 0.00023 -2.01220 D21 1.12895 -0.00001 -0.00012 -0.00009 -0.00021 1.12874 D22 -0.00603 0.00000 -0.00002 -0.00008 -0.00009 -0.00612 D23 3.13513 -0.00001 -0.00008 -0.00039 -0.00047 3.13466 D24 3.13579 0.00001 0.00005 0.00031 0.00036 3.13615 D25 -0.00624 0.00000 -0.00001 0.00000 -0.00001 -0.00626 D26 3.13513 -0.00001 -0.00008 -0.00039 -0.00047 3.13466 D27 -0.00603 0.00000 -0.00002 -0.00008 -0.00009 -0.00612 D28 -0.00624 0.00000 -0.00001 0.00000 -0.00001 -0.00626 D29 3.13579 0.00001 0.00005 0.00031 0.00036 3.13615 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-7.052244D-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) 1.5483 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5044 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0982 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1004 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5044 -DE/DX = 0.0 ! ! R8 R(7,8) 1.333 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.092 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.333 -DE/DX = 0.0001 ! ! R13 R(12,14) 1.092 -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) 106.4797 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8171 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3103 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6546 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6784 -DE/DX = 0.0 ! ! A6 A(4,1,7) 113.6377 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6546 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.8171 -DE/DX = 0.0 ! ! A9 A(1,4,12) 113.6377 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.4797 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.6784 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.3103 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.4062 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.6037 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9901 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.6693 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8643 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4665 -DE/DX = 0.0 ! ! A19 A(4,12,13) 125.4062 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.6037 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9901 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8643 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6693 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4665 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -63.2025 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 52.3406 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 173.6608 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -178.7455 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -63.2025 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 58.1177 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.1177 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 173.6608 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -65.019 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -115.3037 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 64.6841 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 1.0903 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -178.9219 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 124.214 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -55.7982 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 124.214 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -55.7982 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 1.0903 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -178.9219 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -115.3037 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 64.6841 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -0.3453 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 179.6296 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 179.6673 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -0.3578 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.6296 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -0.3453 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3578 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123331 0.764250 1.055892 2 1 0 0.279188 1.170277 1.996160 3 1 0 -1.203079 0.964147 1.067213 4 6 0 0.123331 -0.764250 1.055892 5 1 0 1.203079 -0.964147 1.067213 6 1 0 -0.279188 -1.170277 1.996160 7 6 0 0.511786 1.477724 -0.106304 8 6 0 -0.129299 2.254850 -0.979268 9 1 0 1.587592 1.329337 -0.220308 10 1 0 -1.201607 2.428408 -0.909925 11 1 0 0.389419 2.748648 -1.796706 12 6 0 -0.511786 -1.477724 -0.106304 13 6 0 0.129299 -2.254850 -0.979268 14 1 0 -1.587592 -1.329337 -0.220308 15 1 0 -0.389419 -2.748648 -1.796706 16 1 0 1.201607 -2.428408 -0.909925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100447 0.000000 3 H 1.098154 1.761405 0.000000 4 C 1.548275 2.156569 2.178726 0.000000 5 H 2.178726 2.504452 3.083490 1.098154 0.000000 6 H 2.156569 2.406236 2.504452 1.100447 1.761405 7 C 1.504366 2.137517 2.140483 2.555004 2.796026 8 C 2.522657 3.193170 2.647075 3.649748 4.040453 9 H 2.208000 2.578750 3.094983 2.855845 2.658125 10 H 2.792228 3.495852 2.460313 3.976552 4.604457 11 H 3.512557 4.109652 3.731290 4.533053 4.759088 12 C 2.555004 3.472449 2.796026 1.504366 2.140483 13 C 3.649748 4.539508 4.040453 2.522657 2.647075 14 H 2.855845 3.826965 2.658125 2.208000 3.094983 15 H 4.533053 5.494619 4.759088 3.512557 3.731290 16 H 3.976552 4.716643 4.604457 2.792228 2.460313 6 7 8 9 10 6 H 0.000000 7 C 3.472449 0.000000 8 C 4.539508 1.333034 0.000000 9 H 3.826965 1.091959 2.092919 0.000000 10 H 4.716643 2.117858 1.088474 3.076225 0.000000 11 H 5.494619 2.118414 1.086788 2.436205 1.849404 12 C 2.137517 3.127679 3.852333 3.507132 4.047163 13 C 3.193170 3.852333 4.517108 3.943226 4.869192 14 H 2.578750 3.507132 3.943226 4.141296 3.839948 15 H 4.109652 4.640243 5.076501 4.798287 5.314879 16 H 3.495852 4.047163 4.869192 3.839948 5.418866 11 12 13 14 15 11 H 0.000000 12 C 4.640243 0.000000 13 C 5.076501 1.333034 0.000000 14 H 4.798287 1.091959 2.092919 0.000000 15 H 5.552194 2.118414 1.086788 2.436205 0.000000 16 H 5.314879 2.117858 1.088474 3.076225 1.849404 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 -0.120270 0.764738 1.057702 2 1 0 0.283871 1.169149 1.997971 3 1 0 -1.199209 0.968956 1.069024 4 6 0 0.120270 -0.764738 1.057702 5 1 0 1.199209 -0.968956 1.069024 6 1 0 -0.283871 -1.169149 1.997971 7 6 0 0.517698 1.475663 -0.104493 8 6 0 -0.120270 2.255350 -0.977457 9 1 0 1.592901 1.322970 -0.218497 10 1 0 -1.191875 2.433199 -0.908115 11 1 0 0.400420 2.747067 -1.794895 12 6 0 -0.517698 -1.475663 -0.104493 13 6 0 0.120270 -2.255350 -0.977457 14 1 0 -1.592901 -1.322970 -0.218497 15 1 0 -0.400420 -2.747067 -1.794895 16 1 0 1.191875 -2.433199 -0.908115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8240382 2.0867493 1.7266364 ********************************************************************** 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 -- -0.55322 -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 -- 1.12521 1.16428 1.23984 1.33606 1.34263 Alpha virt. eigenvalues -- 1.38529 1.48486 1.49228 1.61331 1.62606 Alpha virt. eigenvalues -- 1.66857 1.71053 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 2.36208 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 0.338134 -0.037243 -0.037152 2 H 0.361425 0.603569 -0.034731 -0.037152 -0.002638 -0.003268 3 H 0.367766 -0.034731 0.598462 -0.037243 0.005249 -0.002638 4 C 0.338134 -0.037152 -0.037243 5.065665 0.367766 0.361425 5 H -0.037243 -0.002638 0.005249 0.367766 0.598462 -0.034731 6 H -0.037152 -0.003268 -0.002638 0.361425 -0.034731 0.603569 7 C 0.398237 -0.035532 -0.039815 -0.046690 -0.005614 0.004958 8 C -0.032963 0.000286 -0.006553 -0.000635 0.000155 -0.000106 9 H -0.059308 -0.001346 0.005469 -0.001761 0.004008 -0.000054 10 H -0.012903 0.000180 0.007159 0.000213 0.000015 -0.000007 11 H 0.005052 -0.000210 0.000050 -0.000135 0.000004 0.000003 12 C -0.046690 0.004958 -0.005614 0.398237 -0.039815 -0.035532 13 C -0.000635 -0.000106 0.000155 -0.032963 -0.006553 0.000286 14 H -0.001761 -0.000054 0.004008 -0.059308 0.005469 -0.001346 15 H -0.000135 0.000003 0.000004 0.005052 0.000050 -0.000210 16 H 0.000213 -0.000007 0.000015 -0.012903 0.007159 0.000180 7 8 9 10 11 12 1 C 0.398237 -0.032963 -0.059308 -0.012903 0.005052 -0.046690 2 H -0.035532 0.000286 -0.001346 0.000180 -0.000210 0.004958 3 H -0.039815 -0.006553 0.005469 0.007159 0.000050 -0.005614 4 C -0.046690 -0.000635 -0.001761 0.000213 -0.000135 0.398237 5 H -0.005614 0.000155 0.004008 0.000015 0.000004 -0.039815 6 H 0.004958 -0.000106 -0.000054 -0.000007 0.000003 -0.035532 7 C 4.751705 0.686471 0.367085 -0.035093 -0.023782 0.002734 8 C 0.686471 5.006057 -0.046715 0.368440 0.364661 0.001434 9 H 0.367085 -0.046715 0.613519 0.006195 -0.008364 -0.000464 10 H -0.035093 0.368440 0.006195 0.577636 -0.044168 -0.000007 11 H -0.023782 0.364661 -0.008364 -0.044168 0.569646 -0.000024 12 C 0.002734 0.001434 -0.000464 -0.000007 -0.000024 4.751705 13 C 0.001434 -0.000159 0.000218 0.000006 0.000010 0.686471 14 H -0.000464 0.000218 0.000040 0.000017 0.000001 0.367085 15 H -0.000024 0.000010 0.000001 0.000000 0.000000 -0.023782 16 H -0.000007 0.000006 0.000017 0.000000 0.000000 -0.035093 13 14 15 16 1 C -0.000635 -0.001761 -0.000135 0.000213 2 H -0.000106 -0.000054 0.000003 -0.000007 3 H 0.000155 0.004008 0.000004 0.000015 4 C -0.032963 -0.059308 0.005052 -0.012903 5 H -0.006553 0.005469 0.000050 0.007159 6 H 0.000286 -0.001346 -0.000210 0.000180 7 C 0.001434 -0.000464 -0.000024 -0.000007 8 C -0.000159 0.000218 0.000010 0.000006 9 H 0.000218 0.000040 0.000001 0.000017 10 H 0.000006 0.000017 0.000000 0.000000 11 H 0.000010 0.000001 0.000000 0.000000 12 C 0.686471 0.367085 -0.023782 -0.035093 13 C 5.006057 -0.046715 0.364661 0.368440 14 H -0.046715 0.613519 -0.008364 0.006195 15 H 0.364661 -0.008364 0.569646 -0.044168 16 H 0.368440 0.006195 -0.044168 0.577636 Mulliken charges: 1 1 C -0.307703 2 H 0.144623 3 H 0.138258 4 C -0.307703 5 H 0.138258 6 H 0.144623 7 C -0.025604 8 C -0.340608 9 H 0.121460 10 H 0.132318 11 H 0.137256 12 C -0.025604 13 C -0.340608 14 H 0.121460 15 H 0.137256 16 H 0.132318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024822 4 C -0.024822 7 C 0.095855 8 C -0.071034 12 C 0.095855 13 C -0.071034 Electronic spatial extent (au): = 754.4226 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= -40.3898 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= 1.6908 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6771 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9063 XYZ= -0.7288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.5043 YYYY= -722.5717 ZZZZ= -247.2960 XXXY= -11.1621 XXXZ= 0.0000 YYYX= -16.4875 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.7147 XXZZ= -59.3432 YYZZ= -142.0975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2575 N-N= 2.166416125329D+02 E-N=-9.753134601062D+02 KE= 2.322192928043D+02 Symmetry A KE= 1.172015373193D+02 Symmetry B KE= 1.150177554850D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C6H10|YHL211|12-Ma r-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,-0.1233311078,0.7642501825,1.0558916765|H,0.27918781,1.17027656 01,1.9961599568|H,-1.2030791871,0.9641467081,1.0672132475|C,0.12333110 78,-0.7642501825,1.0558916765|H,1.2030791871,-0.9641467081,1.067213247 5|H,-0.27918781,-1.1702765601,1.9961599568|C,0.5117857582,1.4777242072 ,-0.1063039517|C,-0.1292989996,2.2548499513,-0.9792680562|H,1.58759172 18,1.3293368416,-0.2203076456|H,-1.2016074566,2.4284080573,-0.90992542 6|H,0.389418564,2.7486481067,-1.7967058113|C,-0.5117857582,-1.47772420 72,-0.1063039517|C,0.1292989996,-2.2548499513,-0.9792680562|H,-1.58759 17218,-1.3293368416,-0.2203076456|H,-0.389418564,-2.7486481067,-1.7967 058113|H,1.2016074566,-2.4284080573,-0.909925426||Version=EM64W-G09Rev D.01|State=1-A|HF=-234.6106881|RMSD=3.524e-009|RMSF=3.728e-005|Dipole= 0.,0.,0.1726699|Quadrupole=1.5281435,-1.8078904,0.2797469,-0.3534236,0 .,0.|PG=C02 [X(C6H10)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 17:26:08 2014.