Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4692. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\gauche2 631 GD o pt_alix.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 2.18667 -0.98597 0.19132 H 2.66501 -1.81071 -0.30156 H 2.33212 -0.91697 1.25379 C 0.76071 1.07457 0.1503 H 1.1886 1.99167 -0.24632 H 0.9187 1.07921 1.22367 C 1.45992 -0.10996 -0.46852 H 1.33351 -0.21502 -1.53273 C -2.18667 -0.98597 -0.19132 H -2.66502 -1.81071 0.30156 H -2.33212 -0.91697 -1.25379 C -0.7607 1.07457 -0.1503 H -1.1886 1.99167 0.24632 H -0.9187 1.07921 -1.22367 C -1.45992 -0.10996 0.46852 H -1.33351 -0.21502 1.53273 Add virtual bond connecting atoms C12 and C4 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,7) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.087 estimate D2E/DX2 ! ! R5 R(4,6) 1.0849 estimate D2E/DX2 ! ! R6 R(4,7) 1.5083 estimate D2E/DX2 ! ! R7 R(4,12) 1.5508 estimate D2E/DX2 ! ! R8 R(7,8) 1.0768 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,15) 1.3157 estimate D2E/DX2 ! ! R12 R(12,13) 1.087 estimate D2E/DX2 ! ! R13 R(12,14) 1.0849 estimate D2E/DX2 ! ! R14 R(12,15) 1.5083 estimate D2E/DX2 ! ! R15 R(15,16) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2994 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.8382 estimate D2E/DX2 ! ! A3 A(3,1,7) 121.8623 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.4614 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.2942 estimate D2E/DX2 ! ! A6 A(5,4,12) 108.3889 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.9837 estimate D2E/DX2 ! ! A8 A(6,4,12) 109.5499 estimate D2E/DX2 ! ! A9 A(7,4,12) 112.0406 estimate D2E/DX2 ! ! A10 A(1,7,4) 124.9751 estimate D2E/DX2 ! ! A11 A(1,7,8) 119.7047 estimate D2E/DX2 ! ! A12 A(4,7,8) 115.3202 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2994 estimate D2E/DX2 ! ! A14 A(10,9,15) 121.8382 estimate D2E/DX2 ! ! A15 A(11,9,15) 121.8623 estimate D2E/DX2 ! ! A16 A(4,12,13) 108.3889 estimate D2E/DX2 ! ! A17 A(4,12,14) 109.5499 estimate D2E/DX2 ! ! A18 A(4,12,15) 112.0406 estimate D2E/DX2 ! ! A19 A(13,12,14) 107.4614 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.2942 estimate D2E/DX2 ! ! A21 A(14,12,15) 109.9837 estimate D2E/DX2 ! ! A22 A(9,15,12) 124.9751 estimate D2E/DX2 ! ! A23 A(9,15,16) 119.7047 estimate D2E/DX2 ! ! A24 A(12,15,16) 115.3202 estimate D2E/DX2 ! ! D1 D(2,1,7,4) -179.8394 estimate D2E/DX2 ! ! D2 D(2,1,7,8) 0.1142 estimate D2E/DX2 ! ! D3 D(3,1,7,4) 0.3265 estimate D2E/DX2 ! ! D4 D(3,1,7,8) -179.7199 estimate D2E/DX2 ! ! D5 D(5,4,7,1) 115.9102 estimate D2E/DX2 ! ! D6 D(5,4,7,8) -64.0452 estimate D2E/DX2 ! ! D7 D(6,4,7,1) -1.8385 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 178.2061 estimate D2E/DX2 ! ! D9 D(12,4,7,1) -123.9361 estimate D2E/DX2 ! ! D10 D(12,4,7,8) 56.1085 estimate D2E/DX2 ! ! D11 D(5,4,12,13) -54.4705 estimate D2E/DX2 ! ! D12 D(5,4,12,14) 62.5047 estimate D2E/DX2 ! ! D13 D(5,4,12,15) -175.1504 estimate D2E/DX2 ! ! D14 D(6,4,12,13) 62.5047 estimate D2E/DX2 ! ! D15 D(6,4,12,14) 179.4798 estimate D2E/DX2 ! ! D16 D(6,4,12,15) -58.1752 estimate D2E/DX2 ! ! D17 D(7,4,12,13) -175.1504 estimate D2E/DX2 ! ! D18 D(7,4,12,14) -58.1752 estimate D2E/DX2 ! ! D19 D(7,4,12,15) 64.1697 estimate D2E/DX2 ! ! D20 D(10,9,15,12) -179.8394 estimate D2E/DX2 ! ! D21 D(10,9,15,16) 0.1142 estimate D2E/DX2 ! ! D22 D(11,9,15,12) 0.3265 estimate D2E/DX2 ! ! D23 D(11,9,15,16) -179.7199 estimate D2E/DX2 ! ! D24 D(4,12,15,9) -123.9362 estimate D2E/DX2 ! ! D25 D(4,12,15,16) 56.1084 estimate D2E/DX2 ! ! D26 D(13,12,15,9) 115.9101 estimate D2E/DX2 ! ! D27 D(13,12,15,16) -64.0453 estimate D2E/DX2 ! ! D28 D(14,12,15,9) -1.8386 estimate D2E/DX2 ! ! D29 D(14,12,15,16) 178.206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186672 -0.985973 0.191322 2 1 0 2.665015 -1.810713 -0.301557 3 1 0 2.332115 -0.916974 1.253788 4 6 0 0.760705 1.074567 0.150302 5 1 0 1.188597 1.991669 -0.246320 6 1 0 0.918699 1.079208 1.223673 7 6 0 1.459920 -0.109957 -0.468518 8 1 0 1.333514 -0.215020 -1.532727 9 6 0 -2.186673 -0.985972 -0.191322 10 1 0 -2.665016 -1.810712 0.301556 11 1 0 -2.332118 -0.916971 -1.253788 12 6 0 -0.760705 1.074567 -0.150301 13 1 0 -1.188597 1.991669 0.246321 14 1 0 -0.918698 1.079208 -1.223673 15 6 0 -1.459919 -0.109957 0.468518 16 1 0 -1.333511 -0.215022 1.532727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 2.506170 3.486461 2.766451 0.000000 5 H 3.170810 4.079335 3.466723 1.086957 0.000000 6 H 2.634099 3.705076 2.446098 1.084947 1.751088 7 C 1.315660 2.091100 2.092448 1.508289 2.130685 8 H 2.072340 2.415556 3.042139 2.196299 2.558383 9 C 4.390053 4.922522 4.744740 3.612419 4.501313 10 H 4.922522 5.364044 5.164962 4.481437 5.441379 11 H 4.744741 5.164964 5.295565 3.937417 4.676603 12 C 3.612418 4.481436 3.937415 1.550822 2.156403 13 H 4.501313 5.441378 4.676602 2.156403 2.427703 14 H 3.988798 4.695204 4.548664 2.169844 2.495696 15 C 3.760568 4.527766 3.955686 2.536835 3.455787 16 H 3.845182 4.679641 3.742641 2.821326 3.794143 6 7 8 9 10 6 H 0.000000 7 C 2.137883 0.000000 8 H 3.073246 1.076828 0.000000 9 C 3.988799 3.760570 3.845186 0.000000 10 H 4.695205 4.527768 4.679644 1.073284 0.000000 11 H 4.548665 3.955689 3.742647 1.074592 1.824469 12 C 2.169844 2.536835 2.821327 2.506170 3.486461 13 H 2.495696 3.455787 3.794144 3.170809 4.079334 14 H 3.060315 2.764452 2.615913 2.634099 3.705076 15 C 2.764452 3.066512 3.437919 1.315660 2.091100 16 H 2.615912 3.437918 4.063254 2.072340 2.415556 11 12 13 14 15 11 H 0.000000 12 C 2.766451 0.000000 13 H 3.466721 1.086957 0.000000 14 H 2.446098 1.084947 1.751088 0.000000 15 C 2.092448 1.508289 2.130685 2.137883 0.000000 16 H 3.042139 2.196299 2.558383 3.073246 1.076828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186672 -0.985973 -0.191322 2 1 0 -2.665015 -1.810713 0.301557 3 1 0 -2.332115 -0.916974 -1.253788 4 6 0 -0.760705 1.074567 -0.150302 5 1 0 -1.188597 1.991669 0.246320 6 1 0 -0.918699 1.079208 -1.223673 7 6 0 -1.459920 -0.109957 0.468518 8 1 0 -1.333514 -0.215020 1.532727 9 6 0 2.186673 -0.985972 0.191322 10 1 0 2.665016 -1.810712 -0.301556 11 1 0 2.332118 -0.916971 1.253788 12 6 0 0.760705 1.074567 0.150301 13 1 0 1.188597 1.991669 -0.246321 14 1 0 0.918698 1.079208 1.223673 15 6 0 1.459919 -0.109957 -0.468518 16 1 0 1.333511 -0.215022 -1.532727 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446920 2.1865959 1.7839045 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7381932366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 3.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 canonical form, NReq=19626819. 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) = -234.608512580 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -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 -0.39515 -0.36990 -0.35443 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25226 -0.25083 Alpha virt. eigenvalues -- 0.02963 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 0.51609 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 0.81315 0.86272 0.86397 Alpha virt. eigenvalues -- 0.86836 0.88986 0.90593 0.92552 0.93765 Alpha virt. eigenvalues -- 0.95163 0.96171 0.99101 0.99548 1.11883 Alpha virt. eigenvalues -- 1.12334 1.17491 1.24866 1.33248 1.36262 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 4.16417 4.19592 4.36677 Alpha virt. eigenvalues -- 4.38874 4.51838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993676 0.365811 0.370073 -0.033108 0.000450 -0.006834 2 H 0.365811 0.571820 -0.046164 0.005537 -0.000230 0.000044 3 H 0.370073 -0.046164 0.578668 -0.014285 0.000217 0.007303 4 C -0.033108 0.005537 -0.014285 5.063884 0.363077 0.369605 5 H 0.000450 -0.000230 0.000217 0.363077 0.599558 -0.034808 6 H -0.006834 0.000044 0.007303 0.369605 -0.034808 0.595013 7 C 0.697557 -0.023836 -0.034891 0.400157 -0.035183 -0.039292 8 H -0.048272 -0.009170 0.006736 -0.060782 -0.001325 0.005627 9 C -0.000214 0.000015 0.000009 -0.000997 -0.000107 0.000194 10 H 0.000015 0.000000 0.000000 -0.000152 0.000004 0.000004 11 H 0.000009 0.000000 0.000000 0.000264 -0.000009 0.000017 12 C -0.000997 -0.000152 0.000264 0.339680 -0.036524 -0.037147 13 H -0.000107 0.000004 -0.000009 -0.036524 -0.003046 -0.002655 14 H 0.000194 0.000004 0.000017 -0.037147 -0.002655 0.005347 15 C 0.001583 -0.000030 -0.000019 -0.048087 0.005061 -0.005945 16 H 0.000304 0.000001 0.000022 -0.001660 -0.000050 0.004147 7 8 9 10 11 12 1 C 0.697557 -0.048272 -0.000214 0.000015 0.000009 -0.000997 2 H -0.023836 -0.009170 0.000015 0.000000 0.000000 -0.000152 3 H -0.034891 0.006736 0.000009 0.000000 0.000000 0.000264 4 C 0.400157 -0.060782 -0.000997 -0.000152 0.000264 0.339680 5 H -0.035183 -0.001325 -0.000107 0.000004 -0.000009 -0.036524 6 H -0.039292 0.005627 0.000194 0.000004 0.000017 -0.037147 7 C 4.737519 0.369082 0.001583 -0.000030 -0.000019 -0.048087 8 H 0.369082 0.614493 0.000304 0.000001 0.000022 -0.001660 9 C 0.001583 0.000304 4.993676 0.365811 0.370073 -0.033108 10 H -0.000030 0.000001 0.365811 0.571820 -0.046164 0.005537 11 H -0.000019 0.000022 0.370073 -0.046164 0.578668 -0.014285 12 C -0.048087 -0.001660 -0.033108 0.005537 -0.014285 5.063884 13 H 0.005061 -0.000050 0.000450 -0.000230 0.000217 0.363077 14 H -0.005945 0.004147 -0.006834 0.000044 0.007303 0.369605 15 C 0.002089 -0.000606 0.697557 -0.023836 -0.034891 0.400157 16 H -0.000606 0.000046 -0.048272 -0.009170 0.006736 -0.060782 13 14 15 16 1 C -0.000107 0.000194 0.001583 0.000304 2 H 0.000004 0.000004 -0.000030 0.000001 3 H -0.000009 0.000017 -0.000019 0.000022 4 C -0.036524 -0.037147 -0.048087 -0.001660 5 H -0.003046 -0.002655 0.005061 -0.000050 6 H -0.002655 0.005347 -0.005945 0.004147 7 C 0.005061 -0.005945 0.002089 -0.000606 8 H -0.000050 0.004147 -0.000606 0.000046 9 C 0.000450 -0.006834 0.697557 -0.048272 10 H -0.000230 0.000044 -0.023836 -0.009170 11 H 0.000217 0.007303 -0.034891 0.006736 12 C 0.363077 0.369605 0.400157 -0.060782 13 H 0.599558 -0.034808 -0.035183 -0.001325 14 H -0.034808 0.595013 -0.039292 0.005627 15 C -0.035183 -0.039292 4.737519 0.369082 16 H -0.001325 0.005627 0.369082 0.614493 Mulliken charges: 1 1 C -0.340140 2 H 0.136345 3 H 0.132059 4 C -0.309461 5 H 0.145569 6 H 0.139380 7 C -0.025159 8 H 0.121408 9 C -0.340141 10 H 0.136345 11 H 0.132059 12 C -0.309461 13 H 0.145569 14 H 0.139380 15 C -0.025159 16 H 0.121408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071736 4 C -0.024512 7 C 0.096248 9 C -0.071736 12 C -0.024512 15 C 0.096249 Electronic spatial extent (au): = 733.6381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4319 Z= 0.0000 Tot= 0.4319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3904 YY= -37.4090 ZZ= -35.7584 XY= 0.0000 XZ= 0.3392 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5378 YY= 0.4436 ZZ= 2.0942 XY= 0.0000 XZ= 0.3392 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.3302 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.1010 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5701 YYZ= 0.0000 XYZ= 0.3706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.1005 YYYY= -249.8978 ZZZZ= -98.1814 XXXY= 0.0000 XXXZ= 5.2074 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8863 ZZZY= 0.0000 XXYY= -137.5578 XXZZ= -120.0572 YYZZ= -59.5713 XXYZ= 0.0000 YYXZ= -3.7877 ZZXY= 0.0000 N-N= 2.187381932366D+02 E-N=-9.797445113182D+02 KE= 2.325023252834D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006638514 -0.008528611 0.004667978 2 1 0.004575970 -0.007801729 -0.004449686 3 1 0.001353514 0.000739342 0.009857155 4 6 -0.006016556 -0.008544898 -0.008439469 5 1 0.003092970 0.007536593 -0.002275949 6 1 0.001964922 0.000513344 0.008027127 7 6 -0.009435069 0.017423563 0.001681506 8 1 -0.001055993 -0.001337607 -0.010250447 9 6 -0.006638525 -0.008528601 -0.004667986 10 1 -0.004575969 -0.007801734 0.004449681 11 1 -0.001353529 0.000739359 -0.009857147 12 6 0.006016558 -0.008544898 0.008439465 13 1 -0.003092963 0.007536585 0.002275953 14 1 -0.001964929 0.000513355 -0.008027131 15 6 0.009435085 0.017423557 -0.001681493 16 1 0.001056002 -0.001337621 0.010250443 ------------------------------------------------------------------- Cartesian Forces: Max 0.017423563 RMS 0.006963280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022375830 RMS 0.005361940 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=-4.37240533D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03967598 RMS(Int)= 0.00019257 Iteration 2 RMS(Cart)= 0.00026621 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R2 2.03068 0.00998 0.00000 0.02689 0.02689 2.05758 R3 2.48624 0.02238 0.00000 0.03526 0.03526 2.52150 R4 2.05405 0.00841 0.00000 0.02361 0.02361 2.07766 R5 2.05025 0.00823 0.00000 0.02296 0.02296 2.07321 R6 2.85025 -0.00004 0.00000 -0.00013 -0.00013 2.85012 R7 2.93063 0.00087 0.00000 0.00310 0.00310 2.93373 R8 2.03491 0.01039 0.00000 0.02821 0.02821 2.06312 R9 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R10 2.03068 0.00998 0.00000 0.02689 0.02689 2.05758 R11 2.48624 0.02238 0.00000 0.03526 0.03526 2.52150 R12 2.05405 0.00841 0.00000 0.02361 0.02361 2.07766 R13 2.05025 0.00823 0.00000 0.02296 0.02296 2.07321 R14 2.85025 -0.00004 0.00000 -0.00013 -0.00013 2.85012 R15 2.03491 0.01039 0.00000 0.02821 0.02821 2.06312 A1 2.02981 -0.00008 0.00000 -0.00051 -0.00052 2.02929 A2 2.12648 0.00033 0.00000 0.00201 0.00201 2.12849 A3 2.12690 -0.00025 0.00000 -0.00149 -0.00149 2.12540 A4 1.87556 0.00004 0.00000 -0.01071 -0.01074 1.86482 A5 1.90754 -0.00075 0.00000 -0.00098 -0.00097 1.90657 A6 1.89174 -0.00145 0.00000 -0.00738 -0.00740 1.88434 A7 1.91958 -0.00148 0.00000 -0.00459 -0.00468 1.91489 A8 1.91201 -0.00053 0.00000 0.00124 0.00118 1.91319 A9 1.95548 0.00401 0.00000 0.02105 0.02100 1.97648 A10 2.18123 0.00162 0.00000 0.00722 0.00722 2.18845 A11 2.08924 -0.00118 0.00000 -0.00584 -0.00584 2.08341 A12 2.01272 -0.00044 0.00000 -0.00138 -0.00138 2.01133 A13 2.02981 -0.00008 0.00000 -0.00051 -0.00052 2.02929 A14 2.12648 0.00033 0.00000 0.00201 0.00201 2.12849 A15 2.12690 -0.00025 0.00000 -0.00149 -0.00149 2.12540 A16 1.89174 -0.00145 0.00000 -0.00738 -0.00740 1.88434 A17 1.91201 -0.00053 0.00000 0.00124 0.00118 1.91319 A18 1.95548 0.00401 0.00000 0.02105 0.02100 1.97648 A19 1.87556 0.00004 0.00000 -0.01071 -0.01074 1.86482 A20 1.90754 -0.00075 0.00000 -0.00098 -0.00097 1.90657 A21 1.91958 -0.00148 0.00000 -0.00459 -0.00468 1.91489 A22 2.18123 0.00162 0.00000 0.00722 0.00722 2.18845 A23 2.08924 -0.00118 0.00000 -0.00584 -0.00584 2.08341 A24 2.01272 -0.00044 0.00000 -0.00138 -0.00138 2.01133 D1 -3.13879 -0.00001 0.00000 -0.00054 -0.00054 -3.13932 D2 0.00199 0.00003 0.00000 0.00099 0.00099 0.00299 D3 0.00570 -0.00007 0.00000 -0.00218 -0.00218 0.00352 D4 -3.13670 -0.00003 0.00000 -0.00065 -0.00065 -3.13735 D5 2.02302 -0.00051 0.00000 -0.00763 -0.00764 2.01537 D6 -1.11780 -0.00054 0.00000 -0.00910 -0.00911 -1.12691 D7 -0.03209 0.00076 0.00000 0.00865 0.00865 -0.02344 D8 3.11028 0.00073 0.00000 0.00719 0.00718 3.11746 D9 -2.16309 -0.00026 0.00000 -0.00407 -0.00405 -2.16714 D10 0.97928 -0.00029 0.00000 -0.00554 -0.00552 0.97376 D11 -0.95069 0.00119 0.00000 0.02648 0.02645 -0.92424 D12 1.09091 0.00012 0.00000 0.01016 0.01013 1.10104 D13 -3.05695 0.00058 0.00000 0.01943 0.01945 -3.03750 D14 1.09091 0.00012 0.00000 0.01016 0.01013 1.10104 D15 3.13251 -0.00094 0.00000 -0.00615 -0.00619 3.12632 D16 -1.01535 -0.00048 0.00000 0.00312 0.00313 -1.01222 D17 -3.05695 0.00058 0.00000 0.01943 0.01945 -3.03750 D18 -1.01535 -0.00048 0.00000 0.00312 0.00313 -1.01222 D19 1.11997 -0.00003 0.00000 0.01239 0.01245 1.13242 D20 -3.13879 -0.00001 0.00000 -0.00054 -0.00054 -3.13932 D21 0.00199 0.00003 0.00000 0.00099 0.00099 0.00299 D22 0.00570 -0.00007 0.00000 -0.00218 -0.00218 0.00352 D23 -3.13670 -0.00003 0.00000 -0.00065 -0.00065 -3.13735 D24 -2.16310 -0.00026 0.00000 -0.00407 -0.00405 -2.16714 D25 0.97928 -0.00029 0.00000 -0.00554 -0.00552 0.97376 D26 2.02301 -0.00051 0.00000 -0.00763 -0.00764 2.01537 D27 -1.11780 -0.00054 0.00000 -0.00910 -0.00911 -1.12691 D28 -0.03209 0.00076 0.00000 0.00866 0.00865 -0.02344 D29 3.11028 0.00073 0.00000 0.00719 0.00718 3.11746 Item Value Threshold Converged? Maximum Force 0.022376 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 0.146975 0.001800 NO RMS Displacement 0.039709 0.001200 NO Predicted change in Energy=-2.215139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241702 -0.984363 0.194065 2 1 0 2.742791 -1.808269 -0.308886 3 1 0 2.388411 -0.916283 1.270810 4 6 0 0.762093 1.063711 0.147475 5 1 0 1.183610 1.999863 -0.245895 6 1 0 0.927397 1.071600 1.232019 7 6 0 1.487704 -0.105819 -0.469298 8 1 0 1.364134 -0.213631 -1.548666 9 6 0 -2.241703 -0.984362 -0.194065 10 1 0 -2.742792 -1.808268 0.308885 11 1 0 -2.388413 -0.916280 -1.270810 12 6 0 -0.762092 1.063711 -0.147474 13 1 0 -1.183609 1.999862 0.245896 14 1 0 -0.927397 1.071601 -1.232018 15 6 0 -1.487703 -0.105819 0.469298 16 1 0 -1.364132 -0.213633 1.548665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087599 0.000000 3 H 1.088824 1.848422 0.000000 4 C 2.527058 3.518480 2.797708 0.000000 5 H 3.196675 4.115444 3.500835 1.099453 0.000000 6 H 2.651741 3.736802 2.467336 1.097098 1.763957 7 C 1.334318 2.121158 2.120401 1.508218 2.139223 8 H 2.097919 2.445530 3.080959 2.207023 2.574754 9 C 4.500174 5.053433 4.856794 3.651581 4.543243 10 H 5.053433 5.520259 5.296242 4.534152 5.497843 11 H 4.856795 5.296244 5.410904 3.982158 4.723737 12 C 3.651580 4.534151 3.982157 1.552460 2.161440 13 H 4.543242 5.497842 4.723736 2.161440 2.417765 14 H 4.037807 4.755639 4.605476 2.181155 2.508079 15 C 3.841361 4.626120 4.040239 2.555964 3.475818 16 H 3.928232 4.781232 3.827859 2.848820 3.822434 6 7 8 9 10 6 H 0.000000 7 C 2.143534 0.000000 8 H 3.094312 1.091754 0.000000 9 C 4.037808 3.841363 3.928235 0.000000 10 H 4.755639 4.626121 4.781235 1.087599 0.000000 11 H 4.605477 4.040242 3.827863 1.088824 1.848422 12 C 2.181155 2.555964 2.848821 2.527058 3.518480 13 H 2.508079 3.475818 3.822434 3.196674 4.115444 14 H 3.084111 2.792986 2.646356 2.651741 3.736802 15 C 2.792986 3.119937 3.495251 1.334318 2.121158 16 H 2.646355 3.495250 4.127578 2.097919 2.445530 11 12 13 14 15 11 H 0.000000 12 C 2.797708 0.000000 13 H 3.500833 1.099453 0.000000 14 H 2.467336 1.097098 1.763957 0.000000 15 C 2.120401 1.508218 2.139223 2.143534 0.000000 16 H 3.080959 2.207023 2.574754 3.094312 1.091754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241778 -0.983253 -0.193181 2 1 0 -2.742669 -1.807159 0.309968 3 1 0 -2.388912 -0.915172 -1.269868 4 6 0 -0.762151 1.064822 -0.147174 5 1 0 -1.183513 2.000973 0.246362 6 1 0 -0.927883 1.072711 -1.231653 7 6 0 -1.487519 -0.104708 0.469885 8 1 0 -1.363523 -0.212520 1.549204 9 6 0 2.241779 -0.983252 0.193181 10 1 0 2.742670 -1.807158 -0.309967 11 1 0 2.388914 -0.915170 1.269868 12 6 0 0.762150 1.064822 0.147174 13 1 0 1.183512 2.000973 -0.246363 14 1 0 0.927882 1.072711 1.231653 15 6 0 1.487518 -0.104709 -0.469885 16 1 0 1.363521 -0.212522 -1.549203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7698934 2.0986850 1.7302946 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5309377430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 3.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\gauche2 631 GD opt_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. 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 canonical form, NReq=19626819. 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) = -234.610631034 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507028 0.000338255 -0.000913022 2 1 -0.000244434 0.000554857 -0.000050963 3 1 -0.000269832 0.000229012 -0.000254988 4 6 -0.001261161 -0.002381215 -0.001715822 5 1 0.000008849 0.000541994 0.000155868 6 1 0.000231859 0.000311313 0.000448357 7 6 -0.000161981 0.001042335 0.001831494 8 1 0.000397956 -0.000636555 -0.000019858 9 6 0.000507035 0.000338249 0.000913020 10 1 0.000244436 0.000554856 0.000050963 11 1 0.000269831 0.000229013 0.000254989 12 6 0.001261160 -0.002381214 0.001715818 13 1 -0.000008845 0.000541994 -0.000155865 14 1 -0.000231863 0.000311315 -0.000448356 15 6 0.000161980 0.001042340 -0.001831493 16 1 -0.000397962 -0.000636551 0.000019859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381215 RMS 0.000858079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922292 RMS 0.000589119 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= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4394D-01 Trust test= 9.56D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-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 0.05331 0.05388 0.09424 0.09428 Eigenvalues --- 0.12877 0.12898 0.15904 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21649 0.21965 Eigenvalues --- 0.22000 0.22014 0.27522 0.31053 0.31523 Eigenvalues --- 0.34887 0.35167 0.35306 0.35403 0.36376 Eigenvalues --- 0.36380 0.36656 0.36705 0.36818 0.37738 Eigenvalues --- 0.63025 0.67058 RFO step: Lambda=-8.31317763D-05 EMin= 2.30262780D-03 Quartic linear search produced a step of -0.01659. Iteration 1 RMS(Cart)= 0.00890607 RMS(Int)= 0.00003020 Iteration 2 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05437 R2 2.05758 -0.00027 -0.00045 0.00017 -0.00028 2.05730 R3 2.52150 -0.00192 -0.00059 -0.00180 -0.00239 2.51911 R4 2.07766 0.00041 -0.00039 0.00194 0.00155 2.07921 R5 2.07321 0.00048 -0.00038 0.00211 0.00173 2.07494 R6 2.85012 -0.00180 0.00000 -0.00563 -0.00563 2.84449 R7 2.93373 -0.00187 -0.00005 -0.00657 -0.00662 2.92711 R8 2.06312 0.00004 -0.00047 0.00105 0.00058 2.06370 R9 2.05526 -0.00051 -0.00045 -0.00045 -0.00090 2.05437 R10 2.05758 -0.00027 -0.00045 0.00017 -0.00028 2.05730 R11 2.52150 -0.00192 -0.00059 -0.00180 -0.00239 2.51911 R12 2.07766 0.00041 -0.00039 0.00194 0.00155 2.07921 R13 2.07321 0.00048 -0.00038 0.00211 0.00173 2.07494 R14 2.85012 -0.00180 0.00000 -0.00563 -0.00563 2.84449 R15 2.06312 0.00004 -0.00047 0.00105 0.00058 2.06370 A1 2.02929 0.00044 0.00001 0.00269 0.00269 2.03199 A2 2.12849 -0.00019 -0.00003 -0.00109 -0.00113 2.12736 A3 2.12540 -0.00025 0.00002 -0.00159 -0.00157 2.12384 A4 1.86482 -0.00010 0.00018 -0.00424 -0.00406 1.86076 A5 1.90657 0.00000 0.00002 0.00088 0.00090 1.90747 A6 1.88434 -0.00035 0.00012 -0.00282 -0.00270 1.88163 A7 1.91489 -0.00017 0.00008 0.00052 0.00059 1.91548 A8 1.91319 -0.00007 -0.00002 0.00052 0.00049 1.91369 A9 1.97648 0.00065 -0.00035 0.00457 0.00422 1.98070 A10 2.18845 -0.00004 -0.00012 0.00006 -0.00006 2.18839 A11 2.08341 -0.00075 0.00010 -0.00485 -0.00475 2.07865 A12 2.01133 0.00079 0.00002 0.00479 0.00481 2.01614 A13 2.02929 0.00044 0.00001 0.00269 0.00269 2.03199 A14 2.12849 -0.00019 -0.00003 -0.00109 -0.00113 2.12736 A15 2.12540 -0.00025 0.00002 -0.00159 -0.00157 2.12384 A16 1.88434 -0.00035 0.00012 -0.00283 -0.00270 1.88163 A17 1.91319 -0.00007 -0.00002 0.00052 0.00049 1.91369 A18 1.97648 0.00065 -0.00035 0.00457 0.00422 1.98070 A19 1.86482 -0.00010 0.00018 -0.00424 -0.00406 1.86076 A20 1.90657 0.00000 0.00002 0.00088 0.00090 1.90747 A21 1.91489 -0.00017 0.00008 0.00052 0.00059 1.91548 A22 2.18845 -0.00004 -0.00012 0.00006 -0.00006 2.18839 A23 2.08341 -0.00075 0.00010 -0.00485 -0.00475 2.07865 A24 2.01133 0.00079 0.00002 0.00479 0.00481 2.01614 D1 -3.13932 0.00013 0.00001 0.00438 0.00439 -3.13494 D2 0.00299 0.00010 -0.00002 0.00266 0.00265 0.00564 D3 0.00352 0.00006 0.00004 0.00207 0.00211 0.00563 D4 -3.13735 0.00003 0.00001 0.00036 0.00037 -3.13698 D5 2.01537 -0.00008 0.00013 -0.00219 -0.00207 2.01330 D6 -1.12691 -0.00005 0.00015 -0.00054 -0.00039 -1.12730 D7 -0.02344 0.00014 -0.00014 0.00211 0.00197 -0.02147 D8 3.11746 0.00017 -0.00012 0.00376 0.00365 3.12111 D9 -2.16714 -0.00010 0.00007 -0.00216 -0.00210 -2.16924 D10 0.97376 -0.00007 0.00009 -0.00051 -0.00042 0.97334 D11 -0.92424 0.00037 -0.00044 0.01391 0.01347 -0.91077 D12 1.10104 0.00002 -0.00017 0.00759 0.00742 1.10846 D13 -3.03750 0.00020 -0.00032 0.01185 0.01153 -3.02597 D14 1.10104 0.00002 -0.00017 0.00759 0.00742 1.10846 D15 3.12632 -0.00034 0.00010 0.00126 0.00136 3.12769 D16 -1.01222 -0.00015 -0.00005 0.00553 0.00548 -1.00674 D17 -3.03750 0.00020 -0.00032 0.01185 0.01153 -3.02597 D18 -1.01222 -0.00015 -0.00005 0.00553 0.00548 -1.00674 D19 1.13242 0.00003 -0.00021 0.00979 0.00959 1.14201 D20 -3.13932 0.00013 0.00001 0.00438 0.00439 -3.13494 D21 0.00299 0.00010 -0.00002 0.00266 0.00265 0.00564 D22 0.00352 0.00006 0.00004 0.00207 0.00211 0.00563 D23 -3.13735 0.00003 0.00001 0.00036 0.00037 -3.13698 D24 -2.16714 -0.00010 0.00007 -0.00216 -0.00210 -2.16924 D25 0.97376 -0.00007 0.00009 -0.00051 -0.00042 0.97334 D26 2.01537 -0.00008 0.00013 -0.00219 -0.00207 2.01330 D27 -1.12691 -0.00005 0.00015 -0.00054 -0.00039 -1.12730 D28 -0.02344 0.00014 -0.00014 0.00211 0.00197 -0.02147 D29 3.11746 0.00017 -0.00012 0.00376 0.00365 3.12110 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.027165 0.001800 NO RMS Displacement 0.008893 0.001200 NO Predicted change in Energy=-4.259527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248342 -0.980619 0.191446 2 1 0 2.757166 -1.797280 -0.314521 3 1 0 2.390303 -0.914734 1.268815 4 6 0 0.760225 1.056606 0.147905 5 1 0 1.178541 1.997397 -0.240065 6 1 0 0.925114 1.063794 1.233441 7 6 0 1.491551 -0.104923 -0.469958 8 1 0 1.374713 -0.213433 -1.550318 9 6 0 -2.248343 -0.980618 -0.191446 10 1 0 -2.757167 -1.797279 0.314520 11 1 0 -2.390305 -0.914732 -1.268816 12 6 0 -0.760225 1.056606 -0.147904 13 1 0 -1.178541 1.997397 0.240067 14 1 0 -0.925114 1.063795 -1.233441 15 6 0 -1.491551 -0.104923 0.469958 16 1 0 -1.374712 -0.213434 1.550317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087124 0.000000 3 H 1.088678 1.849440 0.000000 4 C 2.523227 3.513727 2.792808 0.000000 5 H 3.193627 4.110617 3.496512 1.100271 0.000000 6 H 2.648833 3.733410 2.462236 1.098011 1.762686 7 C 1.333054 2.118965 2.118226 1.505238 2.137890 8 H 2.094169 2.438635 3.077460 2.207839 2.577404 9 C 4.512958 5.073185 4.863512 3.649236 4.540316 10 H 5.073185 5.550096 5.309051 4.532600 5.495173 11 H 4.863513 5.309052 5.412374 3.977325 4.719691 12 C 3.649236 4.532600 3.977324 1.548958 2.156941 13 H 4.540316 5.495173 4.719690 2.156941 2.405486 14 H 4.034942 4.752825 4.600854 2.179113 2.506745 15 C 3.851132 4.640159 4.045091 2.554088 3.471783 16 H 3.944823 4.801937 3.840105 2.852669 3.822610 6 7 8 9 10 6 H 0.000000 7 C 2.142037 0.000000 8 H 3.095604 1.092063 0.000000 9 C 4.034942 3.851133 3.944825 0.000000 10 H 4.752826 4.640160 4.801939 1.087124 0.000000 11 H 4.600854 4.045093 3.840108 1.088678 1.849440 12 C 2.179113 2.554088 2.852669 2.523227 3.513727 13 H 2.506745 3.471783 3.822610 3.193627 4.110616 14 H 3.083642 2.790892 2.649703 2.648833 3.733410 15 C 2.790892 3.127674 3.508384 1.333054 2.118965 16 H 2.649702 3.508383 4.144065 2.094169 2.438635 11 12 13 14 15 11 H 0.000000 12 C 2.792808 0.000000 13 H 3.496511 1.100271 0.000000 14 H 2.462236 1.098011 1.762686 0.000000 15 C 2.118226 1.505238 2.137890 2.142037 0.000000 16 H 3.077460 2.207839 2.577404 3.095604 1.092063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248154 -0.978973 -0.193644 2 1 0 -2.757472 -1.795633 0.311824 3 1 0 -2.389062 -0.913087 -1.271152 4 6 0 -0.760080 1.058253 -0.148648 5 1 0 -1.178775 1.999043 0.238913 6 1 0 -0.923907 1.065441 -1.234345 7 6 0 -1.492010 -0.103276 0.468499 8 1 0 -1.376229 -0.211786 1.548973 9 6 0 2.248155 -0.978972 0.193645 10 1 0 2.757473 -1.795633 -0.311823 11 1 0 2.389063 -0.913086 1.271152 12 6 0 0.760080 1.058252 0.148648 13 1 0 1.178775 1.999043 -0.238914 14 1 0 0.923907 1.065441 1.234345 15 6 0 1.492010 -0.103277 -0.468499 16 1 0 1.376227 -0.211788 -1.548972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8153428 2.0888998 1.7276460 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6309349755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\gauche2 631 GD opt_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000487 0.000000 Ang= -0.06 deg. 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 canonical form, NReq=19626819. 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) = -234.610681237 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172580 -0.000220597 -0.000019401 2 1 -0.000122144 0.000182850 0.000042554 3 1 -0.000066697 0.000020353 -0.000148832 4 6 -0.000287392 -0.000442344 -0.000577850 5 1 0.000059018 0.000064995 0.000112828 6 1 0.000095790 0.000074352 -0.000005771 7 6 -0.000102064 0.000466713 0.000262224 8 1 0.000097979 -0.000146323 0.000112397 9 6 -0.000172576 -0.000220601 0.000019400 10 1 0.000122145 0.000182849 -0.000042554 11 1 0.000066696 0.000020354 0.000148832 12 6 0.000287391 -0.000442343 0.000577847 13 1 -0.000059016 0.000064994 -0.000112826 14 1 -0.000095791 0.000074353 0.000005771 15 6 0.000102064 0.000466716 -0.000262224 16 1 -0.000097982 -0.000146320 -0.000112397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577850 RMS 0.000218326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344966 RMS 0.000120496 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= -5.02D-05 DEPred=-4.26D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.7844D-01 1.0202D-01 Trust test= 1.18D+00 RLast= 3.40D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00656 0.00656 0.01715 0.01720 Eigenvalues --- 0.03191 0.03204 0.03204 0.03214 0.03947 Eigenvalues --- 0.03992 0.04846 0.05383 0.09464 0.09520 Eigenvalues --- 0.12818 0.12929 0.14612 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.20599 0.21961 Eigenvalues --- 0.22000 0.22053 0.27782 0.30385 0.31523 Eigenvalues --- 0.34998 0.35167 0.35357 0.35403 0.36380 Eigenvalues --- 0.36418 0.36656 0.36710 0.36818 0.37308 Eigenvalues --- 0.63025 0.67570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54296059D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22400 -0.22400 Iteration 1 RMS(Cart)= 0.00350884 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05437 -0.00021 -0.00020 -0.00042 -0.00062 2.05374 R2 2.05730 -0.00016 -0.00006 -0.00034 -0.00040 2.05691 R3 2.51911 -0.00006 -0.00054 0.00048 -0.00006 2.51905 R4 2.07921 0.00004 0.00035 -0.00001 0.00033 2.07954 R5 2.07494 0.00001 0.00039 -0.00015 0.00024 2.07518 R6 2.84449 -0.00034 -0.00126 -0.00037 -0.00163 2.84286 R7 2.92711 -0.00019 -0.00148 0.00030 -0.00118 2.92593 R8 2.06370 -0.00011 0.00013 -0.00032 -0.00019 2.06351 R9 2.05437 -0.00021 -0.00020 -0.00042 -0.00062 2.05374 R10 2.05730 -0.00016 -0.00006 -0.00034 -0.00040 2.05691 R11 2.51911 -0.00006 -0.00054 0.00048 -0.00006 2.51905 R12 2.07921 0.00004 0.00035 -0.00001 0.00033 2.07954 R13 2.07494 0.00001 0.00039 -0.00015 0.00024 2.07518 R14 2.84449 -0.00034 -0.00126 -0.00037 -0.00163 2.84286 R15 2.06370 -0.00011 0.00013 -0.00032 -0.00019 2.06351 A1 2.03199 0.00008 0.00060 0.00015 0.00075 2.03273 A2 2.12736 -0.00005 -0.00025 -0.00021 -0.00047 2.12690 A3 2.12384 -0.00003 -0.00035 0.00007 -0.00028 2.12355 A4 1.86076 -0.00004 -0.00091 -0.00129 -0.00220 1.85856 A5 1.90747 -0.00007 0.00020 0.00006 0.00027 1.90774 A6 1.88163 -0.00006 -0.00061 0.00068 0.00007 1.88170 A7 1.91548 -0.00014 0.00013 -0.00115 -0.00102 1.91446 A8 1.91369 -0.00004 0.00011 -0.00012 -0.00001 1.91368 A9 1.98070 0.00032 0.00095 0.00166 0.00261 1.98331 A10 2.18839 0.00009 -0.00001 0.00054 0.00053 2.18892 A11 2.07865 -0.00023 -0.00106 -0.00086 -0.00193 2.07673 A12 2.01614 0.00014 0.00108 0.00032 0.00139 2.01754 A13 2.03199 0.00008 0.00060 0.00015 0.00075 2.03273 A14 2.12736 -0.00005 -0.00025 -0.00021 -0.00047 2.12690 A15 2.12384 -0.00003 -0.00035 0.00007 -0.00028 2.12355 A16 1.88163 -0.00006 -0.00061 0.00068 0.00007 1.88170 A17 1.91369 -0.00004 0.00011 -0.00012 -0.00001 1.91368 A18 1.98070 0.00032 0.00095 0.00166 0.00261 1.98331 A19 1.86076 -0.00004 -0.00091 -0.00129 -0.00220 1.85856 A20 1.90747 -0.00007 0.00020 0.00006 0.00027 1.90774 A21 1.91548 -0.00014 0.00013 -0.00115 -0.00102 1.91446 A22 2.18839 0.00009 -0.00001 0.00054 0.00053 2.18892 A23 2.07865 -0.00023 -0.00106 -0.00086 -0.00193 2.07673 A24 2.01614 0.00014 0.00108 0.00032 0.00139 2.01754 D1 -3.13494 0.00000 0.00098 -0.00100 -0.00001 -3.13495 D2 0.00564 0.00001 0.00059 0.00000 0.00060 0.00624 D3 0.00563 0.00001 0.00047 -0.00005 0.00042 0.00605 D4 -3.13698 0.00002 0.00008 0.00095 0.00104 -3.13595 D5 2.01330 -0.00008 -0.00046 -0.00080 -0.00126 2.01204 D6 -1.12730 -0.00009 -0.00009 -0.00177 -0.00185 -1.12916 D7 -0.02147 0.00008 0.00044 0.00137 0.00182 -0.01966 D8 3.12111 0.00007 0.00082 0.00041 0.00122 3.12233 D9 -2.16924 0.00001 -0.00047 0.00121 0.00074 -2.16850 D10 0.97334 0.00000 -0.00009 0.00024 0.00015 0.97349 D11 -0.91077 0.00011 0.00302 -0.00352 -0.00050 -0.91127 D12 1.10846 0.00002 0.00166 -0.00473 -0.00307 1.10539 D13 -3.02597 0.00003 0.00258 -0.00514 -0.00256 -3.02853 D14 1.10846 0.00002 0.00166 -0.00473 -0.00307 1.10539 D15 3.12769 -0.00008 0.00031 -0.00594 -0.00564 3.12205 D16 -1.00674 -0.00007 0.00123 -0.00635 -0.00513 -1.01187 D17 -3.02597 0.00003 0.00258 -0.00514 -0.00256 -3.02853 D18 -1.00674 -0.00007 0.00123 -0.00635 -0.00513 -1.01187 D19 1.14201 -0.00005 0.00215 -0.00676 -0.00461 1.13740 D20 -3.13494 0.00000 0.00098 -0.00100 -0.00001 -3.13495 D21 0.00564 0.00001 0.00059 0.00000 0.00060 0.00624 D22 0.00563 0.00001 0.00047 -0.00005 0.00042 0.00605 D23 -3.13698 0.00002 0.00008 0.00095 0.00104 -3.13595 D24 -2.16924 0.00001 -0.00047 0.00121 0.00074 -2.16850 D25 0.97334 0.00000 -0.00009 0.00024 0.00015 0.97349 D26 2.01330 -0.00008 -0.00046 -0.00080 -0.00126 2.01204 D27 -1.12730 -0.00009 -0.00009 -0.00177 -0.00185 -1.12916 D28 -0.02147 0.00008 0.00044 0.00138 0.00182 -0.01966 D29 3.12110 0.00007 0.00082 0.00041 0.00122 3.12233 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.009668 0.001800 NO RMS Displacement 0.003511 0.001200 NO Predicted change in Energy=-3.827095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251031 -0.979221 0.192844 2 1 0 2.760098 -1.795766 -0.312358 3 1 0 2.393429 -0.911100 1.269805 4 6 0 0.760307 1.055448 0.145837 5 1 0 1.177778 1.996253 -0.243507 6 1 0 0.928078 1.065554 1.231034 7 6 0 1.492446 -0.105811 -0.469464 8 1 0 1.375491 -0.218549 -1.549278 9 6 0 -2.251032 -0.979220 -0.192845 10 1 0 -2.760099 -1.795765 0.312357 11 1 0 -2.393430 -0.911098 -1.269805 12 6 0 -0.760306 1.055448 -0.145836 13 1 0 -1.177777 1.996253 0.243509 14 1 0 -0.928077 1.065555 -1.231034 15 6 0 -1.492446 -0.105811 0.469464 16 1 0 -1.375490 -0.218550 1.549278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086795 0.000000 3 H 1.088468 1.849410 0.000000 4 C 2.522766 3.512624 2.792437 0.000000 5 H 3.193074 4.109486 3.495800 1.100447 0.000000 6 H 2.647480 3.731690 2.460877 1.098136 1.761483 7 C 1.333023 2.118389 2.117857 1.504376 2.137462 8 H 2.092888 2.436128 3.076207 2.207925 2.578657 9 C 4.518554 5.078627 4.869805 3.650033 4.540126 10 H 5.078627 5.555433 5.315842 4.533255 5.495021 11 H 4.869805 5.315843 5.418822 3.977110 4.717998 12 C 3.650033 4.533254 3.977109 1.548334 2.156577 13 H 4.540126 5.495021 4.717997 2.156577 2.405374 14 H 4.039216 4.757495 4.603668 2.178650 2.505201 15 C 3.853957 4.642340 4.048340 2.555025 3.472333 16 H 3.945908 4.801706 3.842197 2.855582 3.826043 6 7 8 9 10 6 H 0.000000 7 C 2.140631 0.000000 8 H 3.095034 1.091964 0.000000 9 C 4.039216 3.853958 3.945909 0.000000 10 H 4.757495 4.642341 4.801708 1.086795 0.000000 11 H 4.603668 4.048341 3.842199 1.088468 1.849410 12 C 2.178650 2.555025 2.855582 2.522766 3.512624 13 H 2.505201 3.472333 3.826043 3.193073 4.109486 14 H 3.083357 2.794820 2.656432 2.647480 3.731690 15 C 2.794820 3.129085 3.509002 1.333023 2.118389 16 H 2.656431 3.509001 4.143542 2.092888 2.436128 11 12 13 14 15 11 H 0.000000 12 C 2.792437 0.000000 13 H 3.495800 1.100447 0.000000 14 H 2.460877 1.098136 1.761483 0.000000 15 C 2.117857 1.504376 2.137462 2.140631 0.000000 16 H 3.076207 2.207925 2.578657 3.095034 1.091964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250922 -0.977434 -0.194111 2 1 0 -2.760273 -1.793978 0.310804 3 1 0 -2.392714 -0.909312 -1.271152 4 6 0 -0.760224 1.057236 -0.146265 5 1 0 -1.177915 1.998040 0.242844 6 1 0 -0.927384 1.067341 -1.231556 7 6 0 -1.492710 -0.104023 0.468624 8 1 0 -1.376363 -0.216762 1.548503 9 6 0 2.250923 -0.977433 0.194112 10 1 0 2.760274 -1.793978 -0.310804 11 1 0 2.392714 -0.909311 1.271152 12 6 0 0.760224 1.057236 0.146264 13 1 0 1.177915 1.998040 -0.242845 14 1 0 0.927384 1.067342 1.231556 15 6 0 1.492710 -0.104024 -0.468624 16 1 0 1.376362 -0.216763 -1.548503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8264539 2.0853975 1.7259422 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6282382219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\gauche2 631 GD opt_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610684927 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027243 -0.000036503 0.000070058 2 1 0.000000657 0.000012865 -0.000007900 3 1 0.000010806 -0.000005138 -0.000004080 4 6 -0.000035473 0.000058858 0.000068486 5 1 -0.000033730 -0.000026823 0.000004649 6 1 0.000006307 0.000004893 0.000002308 7 6 -0.000052098 -0.000003787 -0.000112392 8 1 0.000015552 -0.000004366 0.000012162 9 6 -0.000027241 -0.000036506 -0.000070059 10 1 -0.000000656 0.000012865 0.000007900 11 1 -0.000010806 -0.000005137 0.000004081 12 6 0.000035472 0.000058860 -0.000068487 13 1 0.000033732 -0.000026824 -0.000004648 14 1 -0.000006307 0.000004894 -0.000002308 15 6 0.000052098 -0.000003786 0.000112392 16 1 -0.000015554 -0.000004365 -0.000012162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112392 RMS 0.000037915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069266 RMS 0.000020569 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= -3.69D-06 DEPred=-3.83D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.7844D-01 4.3381D-02 Trust test= 9.64D-01 RLast= 1.45D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00656 0.00657 0.01713 0.01724 Eigenvalues --- 0.03181 0.03204 0.03204 0.03216 0.03928 Eigenvalues --- 0.03981 0.04868 0.05376 0.09492 0.09618 Eigenvalues --- 0.12576 0.12947 0.14343 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16067 0.20873 0.21959 Eigenvalues --- 0.22000 0.22174 0.27542 0.31104 0.31523 Eigenvalues --- 0.35058 0.35167 0.35368 0.35403 0.36380 Eigenvalues --- 0.36416 0.36656 0.36711 0.36818 0.37152 Eigenvalues --- 0.63025 0.68295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.68175351D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93116 0.08771 -0.01887 Iteration 1 RMS(Cart)= 0.00051175 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 -0.00001 0.00003 -0.00005 -0.00002 2.05372 R2 2.05691 0.00000 0.00002 -0.00004 -0.00001 2.05689 R3 2.51905 0.00007 -0.00004 0.00014 0.00010 2.51915 R4 2.07954 -0.00004 0.00001 -0.00010 -0.00010 2.07945 R5 2.07518 0.00000 0.00002 -0.00001 0.00001 2.07518 R6 2.84286 0.00005 0.00001 0.00012 0.00012 2.84298 R7 2.92593 -0.00005 -0.00004 -0.00014 -0.00019 2.92574 R8 2.06351 -0.00001 0.00002 -0.00006 -0.00004 2.06348 R9 2.05374 -0.00001 0.00003 -0.00005 -0.00002 2.05372 R10 2.05691 0.00000 0.00002 -0.00004 -0.00001 2.05689 R11 2.51905 0.00007 -0.00004 0.00014 0.00010 2.51915 R12 2.07954 -0.00004 0.00001 -0.00010 -0.00010 2.07945 R13 2.07518 0.00000 0.00002 -0.00001 0.00001 2.07518 R14 2.84286 0.00005 0.00001 0.00012 0.00012 2.84298 R15 2.06351 -0.00001 0.00002 -0.00006 -0.00004 2.06348 A1 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A2 2.12690 -0.00002 0.00001 -0.00015 -0.00013 2.12676 A3 2.12355 0.00002 -0.00001 0.00014 0.00013 2.12368 A4 1.85856 0.00000 0.00007 -0.00007 0.00001 1.85857 A5 1.90774 0.00001 0.00000 0.00000 0.00000 1.90774 A6 1.88170 -0.00002 -0.00006 -0.00020 -0.00025 1.88145 A7 1.91446 0.00000 0.00008 0.00002 0.00010 1.91456 A8 1.91368 0.00002 0.00001 0.00015 0.00016 1.91384 A9 1.98331 -0.00001 -0.00010 0.00008 -0.00002 1.98328 A10 2.18892 -0.00003 -0.00004 -0.00006 -0.00010 2.18882 A11 2.07673 0.00000 0.00004 -0.00009 -0.00004 2.07668 A12 2.01754 0.00003 -0.00001 0.00015 0.00014 2.01768 A13 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A14 2.12690 -0.00002 0.00001 -0.00015 -0.00013 2.12676 A15 2.12355 0.00002 -0.00001 0.00014 0.00013 2.12368 A16 1.88170 -0.00002 -0.00006 -0.00020 -0.00025 1.88145 A17 1.91368 0.00002 0.00001 0.00015 0.00016 1.91384 A18 1.98331 -0.00001 -0.00010 0.00008 -0.00002 1.98328 A19 1.85856 0.00000 0.00007 -0.00007 0.00001 1.85857 A20 1.90774 0.00001 0.00000 0.00000 0.00000 1.90774 A21 1.91446 0.00000 0.00008 0.00002 0.00010 1.91456 A22 2.18892 -0.00003 -0.00004 -0.00006 -0.00010 2.18882 A23 2.07673 0.00000 0.00004 -0.00009 -0.00004 2.07668 A24 2.01754 0.00003 -0.00001 0.00015 0.00014 2.01768 D1 -3.13495 0.00001 0.00008 0.00038 0.00046 -3.13449 D2 0.00624 0.00000 0.00001 -0.00001 0.00000 0.00624 D3 0.00605 0.00000 0.00001 0.00006 0.00008 0.00613 D4 -3.13595 -0.00001 -0.00006 -0.00032 -0.00038 -3.13633 D5 2.01204 0.00001 0.00005 -0.00034 -0.00029 2.01175 D6 -1.12916 0.00001 0.00012 0.00004 0.00016 -1.12900 D7 -0.01966 0.00000 -0.00009 -0.00027 -0.00035 -0.02001 D8 3.12233 0.00000 -0.00002 0.00011 0.00009 3.12242 D9 -2.16850 -0.00002 -0.00009 -0.00054 -0.00063 -2.16912 D10 0.97349 -0.00001 -0.00002 -0.00016 -0.00018 0.97331 D11 -0.91127 0.00000 0.00029 -0.00033 -0.00004 -0.91131 D12 1.10539 0.00000 0.00035 -0.00043 -0.00008 1.10531 D13 -3.02853 0.00000 0.00039 -0.00023 0.00016 -3.02837 D14 1.10539 0.00000 0.00035 -0.00043 -0.00008 1.10531 D15 3.12205 -0.00001 0.00041 -0.00054 -0.00012 3.12192 D16 -1.01187 0.00000 0.00046 -0.00034 0.00012 -1.01175 D17 -3.02853 0.00000 0.00039 -0.00023 0.00016 -3.02837 D18 -1.01187 0.00000 0.00046 -0.00034 0.00012 -1.01175 D19 1.13740 0.00001 0.00050 -0.00014 0.00036 1.13776 D20 -3.13495 0.00001 0.00008 0.00038 0.00046 -3.13449 D21 0.00624 0.00000 0.00001 -0.00001 0.00000 0.00624 D22 0.00605 0.00000 0.00001 0.00006 0.00008 0.00613 D23 -3.13595 -0.00001 -0.00006 -0.00032 -0.00038 -3.13633 D24 -2.16850 -0.00002 -0.00009 -0.00054 -0.00063 -2.16913 D25 0.97349 -0.00001 -0.00002 -0.00016 -0.00018 0.97331 D26 2.01204 0.00001 0.00005 -0.00034 -0.00029 2.01175 D27 -1.12916 0.00001 0.00012 0.00004 0.00016 -1.12900 D28 -0.01966 0.00000 -0.00009 -0.00027 -0.00035 -0.02001 D29 3.12233 0.00000 -0.00002 0.00011 0.00009 3.12242 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-7.387487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.333 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.1004 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0981 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5044 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5483 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.092 -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(9,15) 1.333 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.1004 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0981 -DE/DX = 0.0 ! ! R14 R(12,15) 1.5044 -DE/DX = 0.0 ! ! R15 R(15,16) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4671 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8622 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.6707 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.4878 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.3053 -DE/DX = 0.0 ! ! A6 A(5,4,12) 107.8138 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.6905 -DE/DX = 0.0 ! ! A8 A(6,4,12) 109.6456 -DE/DX = 0.0 ! ! A9 A(7,4,12) 113.6352 -DE/DX = 0.0 ! ! A10 A(1,7,4) 125.416 -DE/DX = 0.0 ! ! A11 A(1,7,8) 118.9878 -DE/DX = 0.0 ! ! A12 A(4,7,8) 115.5963 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.4671 -DE/DX = 0.0 ! ! A14 A(10,9,15) 121.8622 -DE/DX = 0.0 ! ! A15 A(11,9,15) 121.6707 -DE/DX = 0.0 ! ! A16 A(4,12,13) 107.8138 -DE/DX = 0.0 ! ! A17 A(4,12,14) 109.6456 -DE/DX = 0.0 ! ! A18 A(4,12,15) 113.6352 -DE/DX = 0.0 ! ! A19 A(13,12,14) 106.4878 -DE/DX = 0.0 ! ! A20 A(13,12,15) 109.3053 -DE/DX = 0.0 ! ! A21 A(14,12,15) 109.6905 -DE/DX = 0.0 ! ! A22 A(9,15,12) 125.416 -DE/DX = 0.0 ! ! A23 A(9,15,16) 118.9878 -DE/DX = 0.0 ! ! A24 A(12,15,16) 115.5963 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) -179.6195 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 0.3572 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) 0.3468 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -179.6764 -DE/DX = 0.0 ! ! D5 D(5,4,7,1) 115.2815 -DE/DX = 0.0 ! ! D6 D(5,4,7,8) -64.696 -DE/DX = 0.0 ! ! D7 D(6,4,7,1) -1.1262 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 178.8963 -DE/DX = 0.0 ! ! D9 D(12,4,7,1) -124.2457 -DE/DX = 0.0 ! ! D10 D(12,4,7,8) 55.7768 -DE/DX = 0.0 ! ! D11 D(5,4,12,13) -52.2119 -DE/DX = 0.0 ! ! D12 D(5,4,12,14) 63.3342 -DE/DX = 0.0 ! ! D13 D(5,4,12,15) -173.5218 -DE/DX = 0.0 ! ! D14 D(6,4,12,13) 63.3342 -DE/DX = 0.0 ! ! D15 D(6,4,12,14) 178.8802 -DE/DX = 0.0 ! ! D16 D(6,4,12,15) -57.9757 -DE/DX = 0.0 ! ! D17 D(7,4,12,13) -173.5218 -DE/DX = 0.0 ! ! D18 D(7,4,12,14) -57.9757 -DE/DX = 0.0 ! ! D19 D(7,4,12,15) 65.1683 -DE/DX = 0.0 ! ! D20 D(10,9,15,12) -179.6195 -DE/DX = 0.0 ! ! D21 D(10,9,15,16) 0.3572 -DE/DX = 0.0 ! ! D22 D(11,9,15,12) 0.3468 -DE/DX = 0.0 ! ! D23 D(11,9,15,16) -179.6764 -DE/DX = 0.0 ! ! D24 D(4,12,15,9) -124.2458 -DE/DX = 0.0 ! ! D25 D(4,12,15,16) 55.7768 -DE/DX = 0.0 ! ! D26 D(13,12,15,9) 115.2814 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -64.696 -DE/DX = 0.0 ! ! D28 D(14,12,15,9) -1.1263 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 178.8962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251031 -0.979221 0.192844 2 1 0 2.760098 -1.795766 -0.312358 3 1 0 2.393429 -0.911100 1.269805 4 6 0 0.760307 1.055448 0.145837 5 1 0 1.177778 1.996253 -0.243507 6 1 0 0.928078 1.065554 1.231034 7 6 0 1.492446 -0.105811 -0.469464 8 1 0 1.375491 -0.218549 -1.549278 9 6 0 -2.251032 -0.979220 -0.192845 10 1 0 -2.760099 -1.795765 0.312357 11 1 0 -2.393430 -0.911098 -1.269805 12 6 0 -0.760306 1.055448 -0.145836 13 1 0 -1.177777 1.996253 0.243509 14 1 0 -0.928077 1.065555 -1.231034 15 6 0 -1.492446 -0.105811 0.469464 16 1 0 -1.375490 -0.218550 1.549278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086795 0.000000 3 H 1.088468 1.849410 0.000000 4 C 2.522766 3.512624 2.792437 0.000000 5 H 3.193074 4.109486 3.495800 1.100447 0.000000 6 H 2.647480 3.731690 2.460877 1.098136 1.761483 7 C 1.333023 2.118389 2.117857 1.504376 2.137462 8 H 2.092888 2.436128 3.076207 2.207925 2.578657 9 C 4.518554 5.078627 4.869805 3.650033 4.540126 10 H 5.078627 5.555433 5.315842 4.533255 5.495021 11 H 4.869805 5.315843 5.418822 3.977110 4.717998 12 C 3.650033 4.533254 3.977109 1.548334 2.156577 13 H 4.540126 5.495021 4.717997 2.156577 2.405374 14 H 4.039216 4.757495 4.603668 2.178650 2.505201 15 C 3.853957 4.642340 4.048340 2.555025 3.472333 16 H 3.945908 4.801706 3.842197 2.855582 3.826043 6 7 8 9 10 6 H 0.000000 7 C 2.140631 0.000000 8 H 3.095034 1.091964 0.000000 9 C 4.039216 3.853958 3.945909 0.000000 10 H 4.757495 4.642341 4.801708 1.086795 0.000000 11 H 4.603668 4.048341 3.842199 1.088468 1.849410 12 C 2.178650 2.555025 2.855582 2.522766 3.512624 13 H 2.505201 3.472333 3.826043 3.193073 4.109486 14 H 3.083357 2.794820 2.656432 2.647480 3.731690 15 C 2.794820 3.129085 3.509002 1.333023 2.118389 16 H 2.656431 3.509001 4.143542 2.092888 2.436128 11 12 13 14 15 11 H 0.000000 12 C 2.792437 0.000000 13 H 3.495800 1.100447 0.000000 14 H 2.460877 1.098136 1.761483 0.000000 15 C 2.117857 1.504376 2.137462 2.140631 0.000000 16 H 3.076207 2.207925 2.578657 3.095034 1.091964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250922 -0.977434 -0.194111 2 1 0 -2.760273 -1.793978 0.310804 3 1 0 -2.392714 -0.909312 -1.271152 4 6 0 -0.760224 1.057236 -0.146265 5 1 0 -1.177915 1.998040 0.242844 6 1 0 -0.927384 1.067341 -1.231556 7 6 0 -1.492710 -0.104023 0.468624 8 1 0 -1.376363 -0.216762 1.548503 9 6 0 2.250923 -0.977433 0.194112 10 1 0 2.760274 -1.793978 -0.310804 11 1 0 2.392714 -0.909311 1.271152 12 6 0 0.760224 1.057236 0.146264 13 1 0 1.177915 1.998040 -0.242845 14 1 0 0.927384 1.067342 1.231556 15 6 0 1.492710 -0.104024 -0.468624 16 1 0 1.376362 -0.216763 -1.548503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8264539 2.0853975 1.7259422 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18773 -10.18451 -10.18450 -10.17334 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76349 -0.70967 -0.62945 Alpha occ. eigenvalues -- -0.55319 -0.54877 -0.46609 -0.45440 -0.42907 Alpha occ. eigenvalues -- -0.42860 -0.39374 -0.36672 -0.35617 -0.33407 Alpha occ. eigenvalues -- -0.32996 -0.25128 -0.24810 Alpha virt. eigenvalues -- 0.02493 0.02682 0.11241 0.11328 0.12984 Alpha virt. eigenvalues -- 0.14320 0.15286 0.17504 0.17957 0.18985 Alpha virt. eigenvalues -- 0.19565 0.19986 0.23951 0.29290 0.31377 Alpha virt. eigenvalues -- 0.36534 0.38779 0.48958 0.49538 0.51483 Alpha virt. eigenvalues -- 0.53742 0.53885 0.58329 0.62166 0.63047 Alpha virt. eigenvalues -- 0.65137 0.66088 0.68122 0.68247 0.71038 Alpha virt. eigenvalues -- 0.75286 0.77519 0.80867 0.85481 0.85725 Alpha virt. eigenvalues -- 0.85970 0.87867 0.89505 0.91398 0.92697 Alpha virt. eigenvalues -- 0.93913 0.95241 0.98136 0.98426 1.10945 Alpha virt. eigenvalues -- 1.12593 1.16426 1.23964 1.33643 1.34244 Alpha virt. eigenvalues -- 1.38519 1.48468 1.49240 1.61344 1.62616 Alpha virt. eigenvalues -- 1.66850 1.71047 1.75794 1.86743 1.88746 Alpha virt. eigenvalues -- 1.89308 1.95109 1.98676 1.98677 2.02330 Alpha virt. eigenvalues -- 2.12189 2.16647 2.20080 2.22283 2.25630 Alpha virt. eigenvalues -- 2.32498 2.36235 2.44884 2.46318 2.50975 Alpha virt. eigenvalues -- 2.59524 2.60951 2.76744 2.80206 2.87499 Alpha virt. eigenvalues -- 2.89989 4.08540 4.14658 4.18869 4.35798 Alpha virt. eigenvalues -- 4.38777 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006063 0.364654 0.368445 -0.032975 0.000281 -0.006549 2 H 0.364654 0.569649 -0.044167 0.005052 -0.000210 0.000050 3 H 0.368445 -0.044167 0.577622 -0.012897 0.000180 0.007152 4 C -0.032975 0.005052 -0.012897 5.065654 0.361410 0.367762 5 H 0.000281 -0.000210 0.000180 0.361410 0.603588 -0.034721 6 H -0.006549 0.000050 0.007152 0.367762 -0.034721 0.598432 7 C 0.686463 -0.023774 -0.035092 0.398243 -0.035540 -0.039787 8 H -0.046718 -0.008367 0.006195 -0.059309 -0.001344 0.005468 9 C -0.000159 0.000010 0.000006 -0.000619 -0.000106 0.000157 10 H 0.000010 0.000000 0.000000 -0.000135 0.000003 0.000004 11 H 0.000006 0.000000 0.000000 0.000212 -0.000007 0.000015 12 C -0.000619 -0.000135 0.000212 0.338144 -0.037152 -0.037279 13 H -0.000106 0.000003 -0.000007 -0.037152 -0.003292 -0.002611 14 H 0.000157 0.000004 0.000015 -0.037279 -0.002611 0.005249 15 C 0.001427 -0.000024 -0.000007 -0.046651 0.004956 -0.005625 16 H 0.000217 0.000001 0.000016 -0.001778 -0.000054 0.004021 7 8 9 10 11 12 1 C 0.686463 -0.046718 -0.000159 0.000010 0.000006 -0.000619 2 H -0.023774 -0.008367 0.000010 0.000000 0.000000 -0.000135 3 H -0.035092 0.006195 0.000006 0.000000 0.000000 0.000212 4 C 0.398243 -0.059309 -0.000619 -0.000135 0.000212 0.338144 5 H -0.035540 -0.001344 -0.000106 0.000003 -0.000007 -0.037152 6 H -0.039787 0.005468 0.000157 0.000004 0.000015 -0.037279 7 C 4.751690 0.367083 0.001427 -0.000024 -0.000007 -0.046651 8 H 0.367083 0.613543 0.000217 0.000001 0.000016 -0.001778 9 C 0.001427 0.000217 5.006063 0.364654 0.368445 -0.032975 10 H -0.000024 0.000001 0.364654 0.569649 -0.044167 0.005052 11 H -0.000007 0.000016 0.368445 -0.044167 0.577622 -0.012897 12 C -0.046651 -0.001778 -0.032975 0.005052 -0.012897 5.065654 13 H 0.004956 -0.000054 0.000281 -0.000210 0.000180 0.361410 14 H -0.005625 0.004021 -0.006549 0.000050 0.007152 0.367762 15 C 0.002731 -0.000462 0.686463 -0.023774 -0.035092 0.398243 16 H -0.000462 0.000039 -0.046718 -0.008367 0.006195 -0.059309 13 14 15 16 1 C -0.000106 0.000157 0.001427 0.000217 2 H 0.000003 0.000004 -0.000024 0.000001 3 H -0.000007 0.000015 -0.000007 0.000016 4 C -0.037152 -0.037279 -0.046651 -0.001778 5 H -0.003292 -0.002611 0.004956 -0.000054 6 H -0.002611 0.005249 -0.005625 0.004021 7 C 0.004956 -0.005625 0.002731 -0.000462 8 H -0.000054 0.004021 -0.000462 0.000039 9 C 0.000281 -0.006549 0.686463 -0.046718 10 H -0.000210 0.000050 -0.023774 -0.008367 11 H 0.000180 0.007152 -0.035092 0.006195 12 C 0.361410 0.367762 0.398243 -0.059309 13 H 0.603588 -0.034721 -0.035540 -0.001344 14 H -0.034721 0.598432 -0.039787 0.005468 15 C -0.035540 -0.039787 4.751690 0.367083 16 H -0.001344 0.005468 0.367083 0.613543 Mulliken charges: 1 1 C -0.340597 2 H 0.137254 3 H 0.132328 4 C -0.307682 5 H 0.144619 6 H 0.138263 7 C -0.025631 8 H 0.121447 9 C -0.340597 10 H 0.137254 11 H 0.132328 12 C -0.307682 13 H 0.144619 14 H 0.138263 15 C -0.025631 16 H 0.121447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071015 4 C -0.024801 7 C 0.095816 9 C -0.071015 12 C -0.024801 15 C 0.095816 Electronic spatial extent (au): = 754.6606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4392 Z= 0.0000 Tot= 0.4392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4154 YY= -37.5886 ZZ= -35.8816 XY= 0.0000 XZ= 0.3398 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4536 YY= 0.3733 ZZ= 2.0803 XY= 0.0000 XZ= 0.3398 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7019 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.9596 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6394 YYZ= 0.0000 XYZ= 0.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.4034 YYYY= -247.1952 ZZZZ= -99.6399 XXXY= 0.0000 XXXZ= 5.0342 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.0625 ZZZY= 0.0000 XXYY= -141.9777 XXZZ= -125.5023 YYZZ= -59.5022 XXYZ= 0.0000 YYXZ= -3.9643 ZZXY= 0.0000 N-N= 2.166282382219D+02 E-N=-9.752865972128D+02 KE= 2.322192759741D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|AAC211|22-Oc t-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,2.2510311446,-0.9792214349,0.1928438763|H,2.7600975867,-1.79576 58124,-0.3123583951|H,2.3934286724,-0.9111003865,1.2698045895|C,0.7603 06652,1.0554481919,0.1458368871|H,1.1777781134,1.9962525155,-0.2435071 022|H,0.9280777392,1.0655536806,1.2310343408|C,1.4924463187,-0.1058106 742,-0.4694643174|H,1.3754909013,-0.2185489705,-1.5492778536|C,-2.2510 318785,-0.9792202858,-0.192844531|H,-2.7600985508,-1.7957648931,0.3123 571373|H,-2.3934299321,-0.9110980032,-1.2698050966|C,-0.7603062213,1.0 554484582,-0.1458361276|H,-1.1777774908,1.996252574,0.243508583|H,-0.9 280773301,1.0655548245,-1.2310335696|C,-1.4924461566,-0.1058107088,0.4 694641954|H,-1.3754902081,-0.2185502553,1.5492775438||Version=EM64W-G0 9RevD.01|State=1-A|HF=-234.6106849|RMSD=3.464e-009|RMSF=3.792e-005|Dip ole=0.,0.1727824,0.|Quadrupole=-1.8238816,0.2775437,1.5463379,0.000000 2,0.2545388,-0.0000013|PG=C01 [X(C6H10)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:09:16 2013.