Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6484. 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 30-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\lx\Anti26-3 1g.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; -- gg -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99918 0.20317 0.15032 C -1.87946 -0.44105 -0.18057 C -0.5603 0.21215 -0.4901 C 0.5603 -0.21214 0.49011 C 1.87946 0.44105 0.18057 C 2.99918 -0.20317 -0.15033 H -3.9224 -0.32655 0.3701 H -3.03688 1.28939 0.20995 H -1.89032 -1.53193 -0.22553 H -0.2436 -0.05323 -1.50924 H -0.67351 1.30408 -0.47003 H 0.67351 -1.30407 0.47003 H 0.2436 0.05323 1.50924 H 1.89033 1.53193 0.22555 H 3.03687 -1.28939 -0.20997 H 3.9224 0.32655 -0.37011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 estimate D2E/DX2 ! ! R2 R(1,7) 1.0868 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.5042 estimate D2E/DX2 ! ! R5 R(2,9) 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 1.5481 estimate D2E/DX2 ! ! R7 R(3,10) 1.0997 estimate D2E/DX2 ! ! R8 R(3,11) 1.098 estimate D2E/DX2 ! ! R9 R(4,5) 1.5042 estimate D2E/DX2 ! ! R10 R(4,12) 1.098 estimate D2E/DX2 ! ! R11 R(4,13) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3335 estimate D2E/DX2 ! ! R13 R(5,14) 1.0919 estimate D2E/DX2 ! ! R14 R(6,15) 1.0885 estimate D2E/DX2 ! ! R15 R(6,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.869 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.6515 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.4789 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2859 estimate D2E/DX2 ! ! A5 A(1,2,9) 118.981 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.7284 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.6748 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.7838 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.7347 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.1907 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.6109 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.656 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.675 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.6108 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.1905 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.7347 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.7838 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.6561 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2858 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.7285 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.981 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.6515 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8691 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.4789 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.5641 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -0.3869 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.7187 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.8959 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 118.5888 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -120.7584 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -3.8446 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -60.6122 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 60.0406 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 176.9544 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 57.497 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -58.4387 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.4387 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -64.0643 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -180.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -57.497 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 64.0643 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -118.5877 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 60.6132 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 3.8457 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -176.9534 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 120.7596 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -60.0396 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -0.7188 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 179.5639 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -179.8958 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 0.3868 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 -2.999179 0.203167 0.150320 2 6 0 -1.879456 -0.441045 -0.180565 3 6 0 -0.560298 0.212147 -0.490101 4 6 0 0.560300 -0.212144 0.490105 5 6 0 1.879459 0.441045 0.180573 6 6 0 2.999175 -0.203170 -0.150330 7 1 0 -3.922396 -0.326553 0.370095 8 1 0 -3.036881 1.289386 0.209946 9 1 0 -1.890321 -1.531933 -0.225525 10 1 0 -0.243595 -0.053228 -1.509235 11 1 0 -0.673512 1.304077 -0.470027 12 1 0 0.673512 -1.304074 0.470030 13 1 0 0.243595 0.053231 1.509238 14 1 0 1.890333 1.531933 0.225550 15 1 0 3.036868 -1.289388 -0.209974 16 1 0 3.922395 0.326546 -0.370105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521579 1.504211 0.000000 4 C 3.599698 2.540591 1.548085 0.000000 5 C 4.884528 3.877879 2.540593 1.504210 0.000000 6 C 6.019614 4.884520 3.599692 2.521577 1.333519 7 H 1.086846 2.118948 3.511956 4.485761 5.855480 8 H 1.088507 2.118141 2.789977 3.908042 4.989083 9 H 2.093179 1.091868 2.209248 2.873937 4.274202 10 H 3.226934 2.142850 1.099709 2.160755 2.758100 11 H 2.646802 2.140920 1.097967 2.177859 2.772321 12 H 3.982794 2.772316 2.177858 1.097967 2.140919 13 H 3.519193 2.758095 2.160753 1.099708 2.142849 14 H 5.067406 4.274211 2.873949 2.209249 1.091869 15 H 6.228274 4.989067 3.908028 2.789974 2.118141 16 H 6.942208 5.855476 4.485758 3.511955 2.118949 6 7 8 9 10 6 C 0.000000 7 H 6.942205 0.000000 8 H 6.228282 1.849606 0.000000 9 H 5.067390 2.436603 3.076374 0.000000 10 H 3.519185 4.140068 3.544100 2.558552 0.000000 11 H 3.982792 3.730952 2.459287 3.095700 1.762685 12 H 2.646799 4.699777 4.534390 2.666263 2.514596 13 H 3.226938 4.335593 3.738684 3.174231 3.059390 14 H 2.093179 6.104317 4.933205 4.887135 3.174250 15 H 1.088507 7.049460 6.611871 4.933180 3.738664 16 H 1.086846 7.906654 7.049471 6.104303 4.335587 11 12 13 14 15 11 H 0.000000 12 H 3.082310 0.000000 13 H 2.514596 1.762685 0.000000 14 H 2.666280 3.095700 2.558547 0.000000 15 H 4.534381 2.459283 3.544106 3.076374 0.000000 16 H 4.699778 3.730950 4.140073 2.436604 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999179 0.203167 0.150320 2 6 0 -1.879456 -0.441045 -0.180565 3 6 0 -0.560298 0.212147 -0.490101 4 6 0 0.560300 -0.212144 0.490105 5 6 0 1.879459 0.441045 0.180573 6 6 0 2.999175 -0.203170 -0.150330 7 1 0 -3.922396 -0.326553 0.370095 8 1 0 -3.036881 1.289386 0.209946 9 1 0 -1.890321 -1.531933 -0.225525 10 1 0 -0.243595 -0.053228 -1.509235 11 1 0 -0.673512 1.304077 -0.470027 12 1 0 0.673512 -1.304074 0.470030 13 1 0 0.243595 0.053231 1.509238 14 1 0 1.890333 1.531933 0.225550 15 1 0 3.036868 -1.289388 -0.209974 16 1 0 3.922395 0.326546 -0.370105 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772887 1.3347678 1.3143439 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 211.4858741032 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= 3.45D-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) = -234.611710351 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770391 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054533 0.351928 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351928 5.054533 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770391 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050 7 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 8 H 0.368717 -0.035268 -0.012412 0.000191 -0.000008 0.000000 9 H -0.047489 0.367101 -0.056900 -0.002107 0.000030 0.000000 10 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651 11 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082 12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775 13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816 14 H 0.000000 0.000030 -0.002107 -0.056899 0.367101 -0.047489 15 H 0.000000 -0.000008 0.000191 -0.012413 -0.035268 0.368717 16 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 7 8 9 10 11 12 1 C 0.365379 0.368717 -0.047489 0.000816 -0.006775 0.000082 2 C -0.024702 -0.035268 0.367101 -0.032391 -0.037947 -0.002065 3 C 0.004904 -0.012412 -0.056900 0.363104 0.367802 -0.038447 4 C -0.000103 0.000191 -0.002107 -0.044004 -0.038447 0.367802 5 C 0.000002 -0.000008 0.000030 0.000502 -0.002065 -0.037947 6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775 7 H 0.568439 -0.043773 -0.008201 -0.000207 0.000054 0.000005 8 H -0.043773 0.574892 0.006120 0.000154 0.007093 0.000020 9 H -0.008201 0.006120 0.610144 -0.001951 0.005400 0.004042 10 H -0.000207 0.000154 -0.001951 0.596270 -0.035495 -0.004591 11 H 0.000054 0.007093 0.005400 -0.035495 0.597702 0.005350 12 H 0.000005 0.000020 0.004042 -0.004591 0.005350 0.597702 13 H -0.000051 0.000066 -0.000168 0.006301 -0.004591 -0.035495 14 H 0.000000 0.000000 0.000006 -0.000168 0.004042 0.005400 15 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093 16 H 0.000000 0.000000 0.000000 -0.000051 0.000005 0.000054 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 -0.000008 0.000002 3 C -0.044004 -0.002107 0.000191 -0.000103 4 C 0.363104 -0.056899 -0.012413 0.004904 5 C -0.032391 0.367101 -0.035268 -0.024702 6 C 0.000816 -0.047489 0.368717 0.365379 7 H -0.000051 0.000000 0.000000 0.000000 8 H 0.000066 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H 0.006301 -0.000168 0.000066 -0.000051 11 H -0.004591 0.004042 0.000020 0.000005 12 H -0.035495 0.005400 0.007093 0.000054 13 H 0.596270 -0.001951 0.000154 -0.000207 14 H -0.001951 0.610143 0.006120 -0.008201 15 H 0.000154 0.006120 0.574892 -0.043773 16 H -0.000207 -0.008201 -0.043773 0.568439 Mulliken charges: 1 1 C -0.340435 2 C -0.041879 3 C -0.301883 4 C -0.301883 5 C -0.041879 6 C -0.340435 7 H 0.138254 8 H 0.134209 9 H 0.123972 10 H 0.149994 11 H 0.137768 12 H 0.137768 13 H 0.149994 14 H 0.123972 15 H 0.134209 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 Electronic spatial extent (au): = 926.2727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= -1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1433 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5355 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= 8.2918 XXXZ= -27.3128 YYYX= -1.1987 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1082 XXZZ= -215.9069 YYZZ= -33.4083 XXYZ= 0.2015 YYXZ= -0.4446 ZZXY= 0.0973 N-N= 2.114858741032D+02 E-N=-9.649383229596D+02 KE= 2.322230890117D+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 0.000015173 -0.000014056 0.000004784 2 6 -0.000021063 0.000004872 0.000027650 3 6 0.000014534 0.000018446 -0.000033708 4 6 -0.000015125 -0.000018447 0.000033797 5 6 0.000021683 -0.000004147 -0.000028033 6 6 -0.000014749 0.000014428 -0.000004975 7 1 -0.000009749 0.000008283 -0.000009593 8 1 -0.000002506 0.000006123 -0.000004874 9 1 0.000008409 -0.000000186 -0.000017332 10 1 0.000008605 0.000003627 0.000002196 11 1 -0.000000694 -0.000004490 0.000008541 12 1 0.000000739 0.000004370 -0.000008498 13 1 -0.000008592 -0.000003700 -0.000001935 14 1 -0.000008562 -0.000000354 0.000017295 15 1 0.000002515 -0.000006364 0.000004906 16 1 0.000009383 -0.000008406 0.000009779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033797 RMS 0.000013359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015668 RMS 0.000006536 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00710 0.00710 0.01646 0.01646 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04046 Eigenvalues --- 0.04046 0.05404 0.05404 0.09356 0.09356 Eigenvalues --- 0.12850 0.12850 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27815 0.31940 0.31940 Eigenvalues --- 0.33714 0.33714 0.33908 0.33908 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58682 0.58682 RFO step: Lambda=-3.26718557D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008097 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51999 0.00000 0.00000 -0.00001 -0.00001 2.51998 R2 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R3 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R4 2.84255 0.00001 0.00000 0.00004 0.00004 2.84259 R5 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R6 2.92546 0.00000 0.00000 0.00000 0.00000 2.92545 R7 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R8 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R9 2.84254 0.00001 0.00000 0.00004 0.00004 2.84259 R10 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R11 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R12 2.51999 0.00000 0.00000 -0.00001 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R14 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R15 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 A1 2.12702 0.00001 0.00000 0.00008 0.00008 2.12709 A2 2.12322 0.00000 0.00000 -0.00003 -0.00003 2.12319 A3 2.03294 -0.00001 0.00000 -0.00005 -0.00005 2.03289 A4 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 A5 2.07661 0.00001 0.00000 0.00008 0.00008 2.07669 A6 2.01984 -0.00001 0.00000 -0.00007 -0.00007 2.01977 A7 1.96655 -0.00002 0.00000 -0.00008 -0.00008 1.96646 A8 1.91609 0.00001 0.00000 0.00009 0.00009 1.91618 A9 1.91523 0.00000 0.00000 -0.00003 -0.00003 1.91520 A10 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A11 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A12 1.86150 0.00000 0.00000 0.00006 0.00006 1.86155 A13 1.96655 -0.00002 0.00000 -0.00009 -0.00009 1.96646 A14 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A15 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A16 1.91523 0.00000 0.00000 -0.00003 -0.00003 1.91520 A17 1.91609 0.00001 0.00000 0.00009 0.00009 1.91618 A18 1.86150 0.00000 0.00000 0.00005 0.00005 1.86155 A19 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 A20 2.01984 -0.00001 0.00000 -0.00007 -0.00007 2.01977 A21 2.07661 0.00001 0.00000 0.00008 0.00008 2.07669 A22 2.12322 0.00000 0.00000 -0.00003 -0.00003 2.12319 A23 2.12702 0.00001 0.00000 0.00008 0.00008 2.12709 A24 2.03294 -0.00001 0.00000 -0.00005 -0.00005 2.03289 D1 -3.13398 -0.00001 0.00000 -0.00035 -0.00035 -3.13434 D2 -0.00675 0.00000 0.00000 -0.00003 -0.00003 -0.00678 D3 0.01254 0.00000 0.00000 0.00002 0.00002 0.01256 D4 3.13978 0.00001 0.00000 0.00034 0.00034 3.14012 D5 2.06977 0.00000 0.00000 0.00007 0.00007 2.06984 D6 -2.10763 0.00000 0.00000 0.00006 0.00006 -2.10757 D7 -0.06710 0.00001 0.00000 0.00017 0.00017 -0.06694 D8 -1.05788 0.00000 0.00000 -0.00025 -0.00025 -1.05813 D9 1.04791 -0.00001 0.00000 -0.00025 -0.00025 1.04765 D10 3.08844 0.00000 0.00000 -0.00015 -0.00015 3.08829 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.00351 0.00001 0.00000 0.00010 0.00010 1.00362 D13 -1.01995 0.00000 0.00000 0.00005 0.00005 -1.01990 D14 1.01995 0.00000 0.00000 -0.00005 -0.00005 1.01990 D15 -1.11813 0.00000 0.00000 0.00005 0.00005 -1.11808 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.00351 -0.00001 0.00000 -0.00010 -0.00010 -1.00362 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.11813 0.00000 0.00000 -0.00005 -0.00005 1.11808 D20 -2.06975 0.00000 0.00000 -0.00008 -0.00008 -2.06982 D21 1.05790 0.00000 0.00000 0.00024 0.00024 1.05814 D22 0.06712 -0.00001 0.00000 -0.00017 -0.00017 0.06695 D23 -3.08842 0.00000 0.00000 0.00015 0.00015 -3.08827 D24 2.10765 0.00000 0.00000 -0.00007 -0.00007 2.10758 D25 -1.04789 0.00001 0.00000 0.00025 0.00025 -1.04764 D26 -0.01255 0.00000 0.00000 -0.00002 -0.00002 -0.01256 D27 3.13398 0.00001 0.00000 0.00036 0.00036 3.13434 D28 -3.13977 -0.00001 0.00000 -0.00034 -0.00034 -3.14012 D29 0.00675 0.00000 0.00000 0.00003 0.00003 0.00678 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.633559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,11) 1.098 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.098 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.869 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6515 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2859 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.981 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7284 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6748 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.7838 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7347 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1907 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.6109 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.656 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.675 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.6108 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.1905 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7347 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7838 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6561 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2858 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7285 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.981 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8691 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.5641 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.3869 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.7187 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 179.8959 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 118.5888 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -120.7584 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -3.8446 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -60.6122 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 60.0406 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 176.9544 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 57.497 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -58.4387 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.4387 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -64.0643 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -180.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -57.497 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 64.0643 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -118.5877 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.6132 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 3.8457 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -176.9534 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 120.7596 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -60.0396 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -0.7188 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 179.5639 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.8958 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 0.3868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999179 0.203167 0.150320 2 6 0 -1.879456 -0.441045 -0.180565 3 6 0 -0.560298 0.212147 -0.490101 4 6 0 0.560300 -0.212144 0.490105 5 6 0 1.879459 0.441045 0.180573 6 6 0 2.999175 -0.203170 -0.150330 7 1 0 -3.922396 -0.326553 0.370095 8 1 0 -3.036881 1.289386 0.209946 9 1 0 -1.890321 -1.531933 -0.225525 10 1 0 -0.243595 -0.053228 -1.509235 11 1 0 -0.673512 1.304077 -0.470027 12 1 0 0.673512 -1.304074 0.470030 13 1 0 0.243595 0.053231 1.509238 14 1 0 1.890333 1.531933 0.225550 15 1 0 3.036868 -1.289388 -0.209974 16 1 0 3.922395 0.326546 -0.370105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521579 1.504211 0.000000 4 C 3.599698 2.540591 1.548085 0.000000 5 C 4.884528 3.877879 2.540593 1.504210 0.000000 6 C 6.019614 4.884520 3.599692 2.521577 1.333519 7 H 1.086846 2.118948 3.511956 4.485761 5.855480 8 H 1.088507 2.118141 2.789977 3.908042 4.989083 9 H 2.093179 1.091868 2.209248 2.873937 4.274202 10 H 3.226934 2.142850 1.099709 2.160755 2.758100 11 H 2.646802 2.140920 1.097967 2.177859 2.772321 12 H 3.982794 2.772316 2.177858 1.097967 2.140919 13 H 3.519193 2.758095 2.160753 1.099708 2.142849 14 H 5.067406 4.274211 2.873949 2.209249 1.091869 15 H 6.228274 4.989067 3.908028 2.789974 2.118141 16 H 6.942208 5.855476 4.485758 3.511955 2.118949 6 7 8 9 10 6 C 0.000000 7 H 6.942205 0.000000 8 H 6.228282 1.849606 0.000000 9 H 5.067390 2.436603 3.076374 0.000000 10 H 3.519185 4.140068 3.544100 2.558552 0.000000 11 H 3.982792 3.730952 2.459287 3.095700 1.762685 12 H 2.646799 4.699777 4.534390 2.666263 2.514596 13 H 3.226938 4.335593 3.738684 3.174231 3.059390 14 H 2.093179 6.104317 4.933205 4.887135 3.174250 15 H 1.088507 7.049460 6.611871 4.933180 3.738664 16 H 1.086846 7.906654 7.049471 6.104303 4.335587 11 12 13 14 15 11 H 0.000000 12 H 3.082310 0.000000 13 H 2.514596 1.762685 0.000000 14 H 2.666280 3.095700 2.558547 0.000000 15 H 4.534381 2.459283 3.544106 3.076374 0.000000 16 H 4.699778 3.730950 4.140073 2.436604 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999179 0.203167 0.150320 2 6 0 -1.879456 -0.441045 -0.180565 3 6 0 -0.560298 0.212147 -0.490101 4 6 0 0.560300 -0.212144 0.490105 5 6 0 1.879459 0.441045 0.180573 6 6 0 2.999175 -0.203170 -0.150330 7 1 0 -3.922396 -0.326553 0.370095 8 1 0 -3.036881 1.289386 0.209946 9 1 0 -1.890321 -1.531933 -0.225525 10 1 0 -0.243595 -0.053228 -1.509235 11 1 0 -0.673512 1.304077 -0.470027 12 1 0 0.673512 -1.304074 0.470030 13 1 0 0.243595 0.053231 1.509238 14 1 0 1.890333 1.531933 0.225550 15 1 0 3.036868 -1.289388 -0.209974 16 1 0 3.922395 0.326546 -0.370105 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772887 1.3347678 1.3143439 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d)|C6H10|DD611|30-Nov -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||gg||0,1|C,-2.999179,0 .203167,0.15032|C,-1.879456,-0.441045,-0.180565|C,-0.560298,0.212147,- 0.490101|C,0.5603,-0.212144,0.490105|C,1.879459,0.441045,0.180573|C,2. 999175,-0.20317,-0.15033|H,-3.922396,-0.326553,0.370095|H,-3.036881,1. 289386,0.209946|H,-1.890321,-1.531933,-0.225525|H,-0.243595,-0.053228, -1.509235|H,-0.673512,1.304077,-0.470027|H,0.673512,-1.304074,0.47003| H,0.243595,0.053231,1.509238|H,1.890333,1.531933,0.22555|H,3.036868,-1 .289388,-0.209974|H,3.922395,0.326546,-0.370105||Version=EM64W-G09RevD .01|State=1-A|HF=-234.6117104|RMSD=2.451e-009|RMSF=1.336e-005|Dipole=0 .,0.0000003,-0.0000004|Quadrupole=-0.1060126,1.8122977,-1.7062852,0.11 65279,-0.8499871,0.3257691|PG=C01 [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 10:49:52 2013.