Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4572. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chairirc_opt.chk Default route: MaxDisk=10GB --------------------------------------- # opt=calcfc hf/3-21g geom=connectivity --------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- irc opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73094 -1.08951 0.26231 C -1.51898 0.0771 -0.27784 H -1.2071 -2.01751 -0.04286 H -0.7262 -1.06599 1.34693 C -2.0661 1.02333 0.45476 H -1.615 0.1096 -1.35042 H -2.61312 1.83506 0.01441 H -1.98698 1.02844 1.52679 C 0.73022 -1.08999 -0.26231 C 1.51903 0.07609 0.27784 H 1.20577 -2.01831 0.04285 H 0.7255 -1.06647 -1.34694 C 2.06677 1.02197 -0.45476 H 1.61507 0.10853 1.35042 H 2.61434 1.83333 -0.0144 H 1.98766 1.02713 -1.52679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5525 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3158 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0774 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0733 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.075 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.5079 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.3158 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.0774 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.075 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.3343 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0987 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.7809 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.5276 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.4946 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 109.4957 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 125.0449 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.2484 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 119.7052 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 121.8254 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 121.8742 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 116.3 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 111.7809 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 108.4945 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 109.4956 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.3343 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.0988 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.5276 calculate D2E/DX2 analytically ! ! A19 A(9,10,13) 125.0449 calculate D2E/DX2 analytically ! ! A20 A(9,10,14) 115.2484 calculate D2E/DX2 analytically ! ! A21 A(13,10,14) 119.7052 calculate D2E/DX2 analytically ! ! A22 A(10,13,15) 121.8254 calculate D2E/DX2 analytically ! ! A23 A(10,13,16) 121.8742 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.3 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 121.0204 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -59.4295 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 3.0996 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -177.3504 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -118.8326 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 60.7174 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 67.1921 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -172.1704 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -55.0861 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -172.1704 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -51.5328 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 65.5514 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -55.0861 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 65.5515 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -177.3643 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 179.6637 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) -0.1015 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,7) 0.1323 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,8) -179.6329 calculate D2E/DX2 analytically ! ! D20 D(1,9,10,13) -118.8326 calculate D2E/DX2 analytically ! ! D21 D(1,9,10,14) 60.7174 calculate D2E/DX2 analytically ! ! D22 D(11,9,10,13) 121.0205 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,14) -59.4295 calculate D2E/DX2 analytically ! ! D24 D(12,9,10,13) 3.0995 calculate D2E/DX2 analytically ! ! D25 D(12,9,10,14) -177.3504 calculate D2E/DX2 analytically ! ! D26 D(9,10,13,15) 179.6637 calculate D2E/DX2 analytically ! ! D27 D(9,10,13,16) -0.1015 calculate D2E/DX2 analytically ! ! D28 D(14,10,13,15) 0.1322 calculate D2E/DX2 analytically ! ! D29 D(14,10,13,16) -179.6329 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730942 -1.089508 0.262311 2 6 0 -1.518982 0.077098 -0.277837 3 1 0 -1.207101 -2.017510 -0.042859 4 1 0 -0.726201 -1.065990 1.346933 5 6 0 -2.066099 1.023333 0.454763 6 1 0 -1.614999 0.109603 -1.350418 7 1 0 -2.613124 1.835057 0.014407 8 1 0 -1.986982 1.028437 1.526794 9 6 0 0.730223 -1.089990 -0.262314 10 6 0 1.519033 0.076094 0.277837 11 1 0 1.205768 -2.018307 0.042854 12 1 0 0.725497 -1.066467 -1.346935 13 6 0 2.066775 1.021969 -0.454761 14 1 0 1.615071 0.108533 1.350418 15 1 0 2.614335 1.833330 -0.014403 16 1 0 1.987661 1.027128 -1.526791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130696 0.000000 4 H 1.084887 2.138932 1.751621 0.000000 5 C 2.506747 1.315827 3.198786 2.637530 0.000000 6 H 2.195522 1.077361 2.529961 3.073708 2.072938 7 H 3.486710 2.091165 4.101518 3.708393 1.073334 8 H 2.768076 2.093027 3.514231 2.451233 1.074959 9 C 1.552493 2.534020 2.159092 2.170581 3.577674 10 C 2.534020 3.088415 3.452221 2.736494 3.712376 11 H 2.159091 3.452221 2.414391 2.517942 4.486241 12 H 2.170580 2.736494 2.517942 3.060123 3.925097 13 C 3.577674 3.712376 4.486241 3.925097 4.231771 14 H 2.850098 3.531925 3.798149 2.619365 3.897444 15 H 4.450891 4.498673 5.425233 4.628010 4.773120 16 H 3.882246 3.841743 4.656005 4.472637 4.512155 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 2.850098 4.450892 3.882247 0.000000 10 C 3.531925 4.498674 3.841743 1.507891 0.000000 11 H 3.798149 5.425234 4.656005 1.086758 2.130696 12 H 2.619365 4.628011 4.472637 1.084886 2.138932 13 C 3.897444 4.773121 4.512156 2.506746 1.315827 14 H 4.210448 4.758513 3.721843 2.195522 1.077360 15 H 4.758512 5.227539 4.918868 3.486709 2.091165 16 H 3.721843 4.918868 5.012202 2.768075 2.093027 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 C 3.198786 2.637530 0.000000 14 H 2.529961 3.073708 2.072938 0.000000 15 H 4.101518 3.708392 1.073333 2.415821 0.000000 16 H 3.514231 2.451234 1.074958 3.043184 1.824829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756602 1.087310 0.173525 2 6 0 1.475161 -0.079035 -0.456594 3 1 0 1.192766 2.015469 -0.186093 4 1 0 0.880950 1.063789 1.251006 5 6 0 2.105866 -1.025090 0.205669 6 1 0 1.442892 -0.111507 -1.532981 7 1 0 2.596878 -1.836633 -0.296677 8 1 0 2.154862 -1.030222 1.279498 9 6 0 -0.756603 1.087310 -0.173525 10 6 0 -1.475161 -0.079036 0.456594 11 1 0 -1.192766 2.015469 0.186093 12 1 0 -0.880950 1.063790 -1.251005 13 6 0 -2.105866 -1.025091 -0.205669 14 1 0 -1.442891 -0.111507 1.532981 15 1 0 -2.596877 -1.836633 0.296676 16 1 0 -2.154861 -1.030222 -1.279497 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5325926 2.2748630 1.8234035 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2357425120 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722989. 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(RHF) = -231.691578751 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 5.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.35D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77846 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.268845 0.387635 0.391173 -0.078620 -0.041344 2 C 0.268845 5.267897 -0.048455 -0.049950 0.548311 0.398272 3 H 0.387635 -0.048455 0.504489 -0.023300 0.000915 -0.000441 4 H 0.391173 -0.049950 -0.023300 0.500305 0.001887 0.002264 5 C -0.078620 0.548311 0.000915 0.001887 5.185861 -0.040426 6 H -0.041344 0.398272 -0.000441 0.002264 -0.040426 0.462424 7 H 0.002621 -0.051179 -0.000063 0.000054 0.396277 -0.002170 8 H -0.002003 -0.054759 0.000067 0.002350 0.399826 0.002328 9 C 0.246644 -0.091709 -0.044728 -0.041275 0.000742 -0.000211 10 C -0.091709 0.001074 0.003914 -0.001501 0.000819 0.000144 11 H -0.044728 0.003914 -0.001539 -0.000989 -0.000048 -0.000032 12 H -0.041275 -0.001501 -0.000989 0.002894 0.000118 0.001932 13 C 0.000742 0.000819 -0.000048 0.000118 -0.000011 0.000025 14 H -0.000211 0.000144 -0.000032 0.001932 0.000025 0.000013 15 H -0.000071 0.000007 0.000001 0.000000 0.000009 0.000000 16 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000032 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246644 -0.091709 -0.044728 -0.041275 2 C -0.051179 -0.054759 -0.091709 0.001074 0.003914 -0.001501 3 H -0.000063 0.000067 -0.044728 0.003914 -0.001539 -0.000989 4 H 0.000054 0.002350 -0.041275 -0.001501 -0.000989 0.002894 5 C 0.396277 0.399826 0.000742 0.000819 -0.000048 0.000118 6 H -0.002170 0.002328 -0.000211 0.000144 -0.000032 0.001932 7 H 0.467699 -0.021811 -0.000071 0.000007 0.000001 0.000000 8 H -0.021811 0.471516 -0.000006 0.000060 0.000000 0.000006 9 C -0.000071 -0.000006 5.459646 0.268845 0.387635 0.391173 10 C 0.000007 0.000060 0.268845 5.267897 -0.048455 -0.049949 11 H 0.000001 0.000000 0.387635 -0.048455 0.504489 -0.023300 12 H 0.000000 0.000006 0.391173 -0.049949 -0.023300 0.500305 13 C 0.000009 0.000002 -0.078620 0.548311 0.000915 0.001887 14 H 0.000000 0.000032 -0.041344 0.398272 -0.000441 0.002264 15 H 0.000000 0.000000 0.002621 -0.051179 -0.000063 0.000054 16 H 0.000000 0.000000 -0.002003 -0.054759 0.000067 0.002350 13 14 15 16 1 C 0.000742 -0.000211 -0.000071 -0.000006 2 C 0.000819 0.000144 0.000007 0.000060 3 H -0.000048 -0.000032 0.000001 0.000000 4 H 0.000118 0.001932 0.000000 0.000006 5 C -0.000011 0.000025 0.000009 0.000002 6 H 0.000025 0.000013 0.000000 0.000032 7 H 0.000009 0.000000 0.000000 0.000000 8 H 0.000002 0.000032 0.000000 0.000000 9 C -0.078620 -0.041344 0.002621 -0.002003 10 C 0.548311 0.398272 -0.051179 -0.054759 11 H 0.000915 -0.000441 -0.000063 0.000067 12 H 0.001887 0.002264 0.000054 0.002350 13 C 5.185861 -0.040426 0.396277 0.399826 14 H -0.040426 0.462424 -0.002170 0.002328 15 H 0.396277 -0.002170 0.467699 -0.021811 16 H 0.399826 0.002328 -0.021811 0.471516 Mulliken charges: 1 1 C -0.457339 2 C -0.191791 3 H 0.222574 4 H 0.214034 5 C -0.415686 6 H 0.217191 7 H 0.208624 8 H 0.202393 9 C -0.457340 10 C -0.191791 11 H 0.222574 12 H 0.214034 13 C -0.415687 14 H 0.217191 15 H 0.208625 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025400 5 C -0.004669 9 C -0.020731 10 C 0.025400 13 C -0.004669 APT charges: 1 1 C -0.913944 2 C -0.480689 3 H 0.501211 4 H 0.382136 5 C -0.903246 6 H 0.423369 7 H 0.596256 8 H 0.394907 9 C -0.913944 10 C -0.480689 11 H 0.501211 12 H 0.382136 13 C -0.903245 14 H 0.423369 15 H 0.596256 16 H 0.394907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030597 2 C -0.057320 5 C 0.087917 9 C -0.030597 10 C -0.057320 13 C 0.087917 Electronic spatial extent (au): = 723.6946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0073 YY= -38.1959 ZZ= -36.2615 XY= 0.0000 XZ= 0.0928 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1857 YY= 0.6257 ZZ= 2.5600 XY= 0.0000 XZ= 0.0928 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8838 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7075 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= -0.1389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8315 YYYY= -258.8050 ZZZZ= -93.3984 XXXY= 0.0000 XXXZ= 1.9601 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8190 ZZZY= 0.0000 XXYY= -133.4790 XXZZ= -116.6354 YYZZ= -61.2691 XXYZ= 0.0000 YYXZ= -3.0792 ZZXY= 0.0000 N-N= 2.192357425120D+02 E-N=-9.767327803504D+02 KE= 2.312753306667D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.886 0.000 52.555 6.165 0.000 50.737 Calling FoFJK, ICntrl= 100147 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 -0.000017225 -0.000000079 -0.000031031 2 6 -0.000154455 0.000370428 0.000098446 3 1 0.000015211 0.000029888 -0.000000435 4 1 -0.000009051 -0.000001771 -0.000040060 5 6 -0.000027995 -0.000378027 0.000027977 6 1 0.000028345 0.000063938 0.000328967 7 1 -0.000012289 -0.000008044 0.000029086 8 1 -0.000039661 -0.000076244 -0.000340340 9 6 0.000016868 -0.000000051 0.000031667 10 6 0.000154773 0.000370292 -0.000098692 11 1 -0.000014991 0.000029716 0.000000526 12 1 0.000009124 -0.000001679 0.000039401 13 6 0.000027365 -0.000378488 -0.000027380 14 1 -0.000028270 0.000063978 -0.000328902 15 1 0.000012643 -0.000007558 -0.000028870 16 1 0.000039606 -0.000076299 0.000339641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378488 RMS 0.000152286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000772775 RMS 0.000213871 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00108 0.00220 0.00362 0.02400 0.02465 Eigenvalues --- 0.03670 0.03733 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05349 0.08708 0.09583 Eigenvalues --- 0.12629 0.12724 0.12927 0.13464 0.14032 Eigenvalues --- 0.14418 0.15733 0.16016 0.19395 0.20100 Eigenvalues --- 0.22802 0.24457 0.29946 0.33092 0.33237 Eigenvalues --- 0.36371 0.36390 0.37282 0.37541 0.38764 Eigenvalues --- 0.38792 0.39451 0.39455 0.39944 0.39955 Eigenvalues --- 0.74236 0.74363 RFO step: Lambda=-1.79805466D-04 EMin= 1.08160207D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09687508 RMS(Int)= 0.00355140 Iteration 2 RMS(Cart)= 0.00490679 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84950 0.00003 0.00000 0.00060 0.00060 2.85010 R2 2.05368 -0.00003 0.00000 0.00049 0.00049 2.05417 R3 2.05014 -0.00004 0.00000 0.00017 0.00017 2.05031 R4 2.93379 0.00023 0.00000 -0.00368 -0.00368 2.93011 R5 2.48655 -0.00046 0.00000 -0.00032 -0.00032 2.48623 R6 2.03592 -0.00033 0.00000 -0.00099 -0.00099 2.03493 R7 2.02831 -0.00001 0.00000 -0.00011 -0.00011 2.02819 R8 2.03138 -0.00034 0.00000 -0.00067 -0.00067 2.03071 R9 2.84950 0.00003 0.00000 0.00060 0.00060 2.85010 R10 2.05368 -0.00003 0.00000 0.00049 0.00049 2.05417 R11 2.05014 -0.00004 0.00000 0.00017 0.00017 2.05031 R12 2.48655 -0.00046 0.00000 -0.00032 -0.00032 2.48623 R13 2.03592 -0.00033 0.00000 -0.00099 -0.00099 2.03493 R14 2.02831 -0.00001 0.00000 -0.00011 -0.00011 2.02819 R15 2.03138 -0.00034 0.00000 -0.00067 -0.00067 2.03071 A1 1.90824 -0.00018 0.00000 -0.00069 -0.00069 1.90756 A2 1.92159 -0.00029 0.00000 -0.00239 -0.00240 1.91919 A3 1.95094 0.00077 0.00000 0.00519 0.00519 1.95613 A4 1.87671 0.00010 0.00000 -0.00121 -0.00121 1.87550 A5 1.89359 -0.00034 0.00000 -0.00228 -0.00228 1.89131 A6 1.91106 -0.00008 0.00000 0.00112 0.00112 1.91218 A7 2.18245 -0.00005 0.00000 -0.00116 -0.00118 2.18127 A8 2.01146 0.00009 0.00000 0.00116 0.00115 2.01261 A9 2.08925 -0.00004 0.00000 0.00007 0.00005 2.08930 A10 2.12625 0.00007 0.00000 0.00023 0.00023 2.12649 A11 2.12711 -0.00009 0.00000 -0.00017 -0.00017 2.12693 A12 2.02982 0.00002 0.00000 -0.00005 -0.00006 2.02976 A13 1.95094 0.00077 0.00000 0.00519 0.00519 1.95613 A14 1.89359 -0.00034 0.00000 -0.00228 -0.00227 1.89131 A15 1.91106 -0.00008 0.00000 0.00112 0.00112 1.91218 A16 1.90824 -0.00018 0.00000 -0.00069 -0.00069 1.90756 A17 1.92159 -0.00029 0.00000 -0.00239 -0.00240 1.91919 A18 1.87671 0.00010 0.00000 -0.00121 -0.00121 1.87550 A19 2.18245 -0.00005 0.00000 -0.00116 -0.00118 2.18127 A20 2.01146 0.00009 0.00000 0.00116 0.00115 2.01261 A21 2.08925 -0.00004 0.00000 0.00007 0.00005 2.08930 A22 2.12625 0.00007 0.00000 0.00023 0.00023 2.12649 A23 2.12711 -0.00009 0.00000 -0.00017 -0.00017 2.12693 A24 2.02982 0.00002 0.00000 -0.00006 -0.00006 2.02976 D1 2.11221 -0.00022 0.00000 -0.09622 -0.09622 2.01599 D2 -1.03724 -0.00011 0.00000 -0.08650 -0.08650 -1.12374 D3 0.05410 -0.00006 0.00000 -0.09292 -0.09293 -0.03883 D4 -3.09535 0.00005 0.00000 -0.08321 -0.08321 3.10463 D5 -2.07402 -0.00027 0.00000 -0.09621 -0.09621 -2.17023 D6 1.05972 -0.00016 0.00000 -0.08650 -0.08649 0.97322 D7 1.17272 -0.00001 0.00000 -0.05863 -0.05862 1.11410 D8 -3.00494 0.00003 0.00000 -0.05775 -0.05774 -3.06268 D9 -0.96143 -0.00009 0.00000 -0.05986 -0.05986 -1.02130 D10 -3.00494 0.00003 0.00000 -0.05775 -0.05774 -3.06268 D11 -0.89942 0.00006 0.00000 -0.05686 -0.05686 -0.95628 D12 1.14409 -0.00006 0.00000 -0.05898 -0.05898 1.08511 D13 -0.96143 -0.00009 0.00000 -0.05986 -0.05986 -1.02130 D14 1.14409 -0.00006 0.00000 -0.05898 -0.05898 1.08511 D15 -3.09559 -0.00018 0.00000 -0.06110 -0.06110 3.12649 D16 3.13572 0.00007 0.00000 0.00931 0.00931 -3.13815 D17 -0.00177 0.00001 0.00000 0.00811 0.00811 0.00634 D18 0.00231 -0.00004 0.00000 -0.00081 -0.00080 0.00150 D19 -3.13519 -0.00010 0.00000 -0.00201 -0.00201 -3.13719 D20 -2.07402 -0.00027 0.00000 -0.09621 -0.09621 -2.17023 D21 1.05972 -0.00016 0.00000 -0.08650 -0.08649 0.97322 D22 2.11221 -0.00022 0.00000 -0.09622 -0.09622 2.01599 D23 -1.03724 -0.00011 0.00000 -0.08650 -0.08650 -1.12374 D24 0.05410 -0.00006 0.00000 -0.09292 -0.09293 -0.03883 D25 -3.09535 0.00005 0.00000 -0.08321 -0.08321 3.10463 D26 3.13572 0.00007 0.00000 0.00932 0.00931 -3.13815 D27 -0.00177 0.00001 0.00000 0.00811 0.00811 0.00634 D28 0.00231 -0.00004 0.00000 -0.00081 -0.00080 0.00150 D29 -3.13519 -0.00010 0.00000 -0.00201 -0.00201 -3.13719 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.293428 0.001800 NO RMS Displacement 0.095947 0.001200 NO Predicted change in Energy=-1.015578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732178 -1.072589 0.255894 2 6 0 -1.510798 0.113988 -0.254476 3 1 0 -1.212443 -1.988392 -0.079160 4 1 0 -0.737621 -1.080307 1.340831 5 6 0 -2.142813 0.983962 0.503582 6 1 0 -1.530886 0.225445 -1.325340 7 1 0 -2.685429 1.810245 0.085562 8 1 0 -2.142257 0.908242 1.575514 9 6 0 0.731470 -1.073072 -0.255897 10 6 0 1.510873 0.112990 0.254476 11 1 0 1.211129 -1.989192 0.079155 12 1 0 0.736908 -1.080791 -1.340834 13 6 0 2.143463 0.982548 -0.503580 14 1 0 1.531034 0.224431 1.325340 15 1 0 2.686625 1.808471 -0.085558 16 1 0 2.142857 0.906831 -1.575512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508208 0.000000 3 H 1.087019 2.130670 0.000000 4 H 1.084978 2.137556 1.751128 0.000000 5 C 2.506121 1.315655 3.168606 2.633773 0.000000 6 H 2.196162 1.076837 2.560360 3.072902 2.072380 7 H 3.486393 2.091094 4.077557 3.704720 1.073274 8 H 2.766480 2.092473 3.463089 2.445896 1.074603 9 C 1.550548 2.537100 2.155886 2.169752 3.615204 10 C 2.537100 3.064233 3.455946 2.767643 3.764315 11 H 2.155886 3.455946 2.428738 2.493096 4.502079 12 H 2.169752 2.767643 2.493096 3.060321 3.994730 13 C 3.615204 3.764315 4.502079 3.994730 4.403015 14 H 2.819239 3.429396 3.794189 2.617131 3.840486 15 H 4.483895 4.529698 5.442329 4.701605 4.934610 16 H 3.941825 3.965215 4.677544 4.555319 4.763985 6 7 8 9 10 6 H 0.000000 7 H 2.415618 0.000000 8 H 3.042193 1.824446 0.000000 9 C 2.819239 4.483895 3.941825 0.000000 10 C 3.429396 4.529698 3.965215 1.508208 0.000000 11 H 3.794189 5.442328 4.677544 1.087019 2.130670 12 H 2.617131 4.701605 4.555318 1.084978 2.137556 13 C 3.840486 4.934610 4.763985 2.506121 1.315655 14 H 4.049872 4.672304 3.744764 2.196162 1.076837 15 H 4.672304 5.374779 5.185333 3.486393 2.091094 16 H 3.744764 5.185333 5.318944 2.766480 2.092473 11 12 13 14 15 11 H 0.000000 12 H 1.751128 0.000000 13 C 3.168606 2.633773 0.000000 14 H 2.560360 3.072902 2.072380 0.000000 15 H 4.077556 3.704720 1.073274 2.415618 0.000000 16 H 3.463089 2.445896 1.074603 3.042193 1.824446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761019 1.073525 0.147983 2 6 0 1.458529 -0.112795 -0.469122 3 1 0 1.187803 1.989487 -0.252616 4 1 0 0.922441 1.081243 1.220857 5 6 0 2.193283 -0.982561 0.190114 6 1 0 1.324430 -0.224243 -1.531748 7 1 0 2.670407 -1.808664 -0.301641 8 1 0 2.346876 -0.906842 1.250985 9 6 0 -0.761019 1.073525 -0.147983 10 6 0 -1.458529 -0.112795 0.469122 11 1 0 -1.187803 1.989487 0.252616 12 1 0 -0.922441 1.081243 -1.220857 13 6 0 -2.193283 -0.982561 -0.190114 14 1 0 -1.324429 -0.224243 1.531748 15 1 0 -2.670407 -1.808664 0.301641 16 1 0 -2.346876 -0.906842 -1.250985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7640081 2.1797502 1.7806625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7028894648 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chairirc_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000000 -0.009023 0.000000 Ang= -1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722959. 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(RHF) = -231.691666141 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0018 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 -0.000046837 -0.000053611 0.000093063 2 6 -0.000053082 -0.000012375 -0.000123941 3 1 -0.000015472 0.000030682 0.000026569 4 1 0.000021012 -0.000018551 -0.000012151 5 6 0.000019109 0.000019322 0.000023132 6 1 0.000008804 0.000028899 0.000011379 7 1 -0.000006150 -0.000000226 -0.000006415 8 1 0.000014823 0.000005878 -0.000002603 9 6 0.000046805 -0.000053641 -0.000093062 10 6 0.000053074 -0.000012410 0.000123940 11 1 0.000015491 0.000030671 -0.000026569 12 1 -0.000021025 -0.000018537 0.000012150 13 6 -0.000019097 0.000019335 -0.000023133 14 1 -0.000008785 0.000028906 -0.000011378 15 1 0.000006150 -0.000000231 0.000006414 16 1 -0.000014819 0.000005888 0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123941 RMS 0.000039548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105509 RMS 0.000032468 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.74D-05 DEPred=-1.02D-04 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0804D+00 Trust test= 8.60D-01 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00138 0.00220 0.00360 0.02400 0.02470 Eigenvalues --- 0.03670 0.03733 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05347 0.08709 0.09583 Eigenvalues --- 0.12629 0.12726 0.12927 0.13468 0.14032 Eigenvalues --- 0.14430 0.15733 0.16026 0.19395 0.20087 Eigenvalues --- 0.22866 0.24456 0.29946 0.33092 0.33174 Eigenvalues --- 0.36371 0.36391 0.37282 0.37541 0.38743 Eigenvalues --- 0.38792 0.39408 0.39455 0.39944 0.39952 Eigenvalues --- 0.74236 0.74311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.26870468D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90390 0.09610 Iteration 1 RMS(Cart)= 0.00926775 RMS(Int)= 0.00003298 Iteration 2 RMS(Cart)= 0.00004601 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85010 0.00007 -0.00006 0.00024 0.00018 2.85028 R2 2.05417 -0.00003 -0.00005 -0.00008 -0.00013 2.05404 R3 2.05031 -0.00001 -0.00002 -0.00006 -0.00007 2.05024 R4 2.93011 0.00006 0.00035 0.00025 0.00060 2.93071 R5 2.48623 0.00001 0.00003 -0.00003 0.00000 2.48623 R6 2.03493 -0.00001 0.00010 -0.00012 -0.00002 2.03491 R7 2.02819 0.00001 0.00001 0.00001 0.00002 2.02822 R8 2.03071 0.00000 0.00006 -0.00009 -0.00003 2.03068 R9 2.85010 0.00007 -0.00006 0.00024 0.00018 2.85028 R10 2.05417 -0.00003 -0.00005 -0.00008 -0.00013 2.05404 R11 2.05031 -0.00001 -0.00002 -0.00006 -0.00007 2.05024 R12 2.48623 0.00001 0.00003 -0.00003 0.00000 2.48623 R13 2.03493 -0.00001 0.00010 -0.00012 -0.00002 2.03491 R14 2.02819 0.00001 0.00001 0.00001 0.00002 2.02822 R15 2.03071 0.00000 0.00006 -0.00009 -0.00003 2.03068 A1 1.90756 0.00000 0.00007 -0.00012 -0.00005 1.90750 A2 1.91919 0.00007 0.00023 0.00017 0.00040 1.91959 A3 1.95613 -0.00011 -0.00050 -0.00018 -0.00068 1.95545 A4 1.87550 -0.00002 0.00012 -0.00005 0.00006 1.87556 A5 1.89131 0.00007 0.00022 0.00027 0.00048 1.89180 A6 1.91218 -0.00001 -0.00011 -0.00007 -0.00018 1.91200 A7 2.18127 -0.00002 0.00011 -0.00014 -0.00002 2.18125 A8 2.01261 0.00003 -0.00011 0.00017 0.00006 2.01267 A9 2.08930 -0.00001 -0.00001 -0.00003 -0.00004 2.08927 A10 2.12649 0.00000 -0.00002 0.00002 0.00000 2.12648 A11 2.12693 0.00000 0.00002 -0.00006 -0.00004 2.12689 A12 2.02976 0.00001 0.00001 0.00004 0.00005 2.02981 A13 1.95613 -0.00011 -0.00050 -0.00018 -0.00068 1.95545 A14 1.89131 0.00007 0.00022 0.00027 0.00048 1.89180 A15 1.91218 -0.00001 -0.00011 -0.00007 -0.00018 1.91200 A16 1.90756 0.00000 0.00007 -0.00012 -0.00005 1.90750 A17 1.91919 0.00007 0.00023 0.00017 0.00040 1.91959 A18 1.87550 -0.00002 0.00012 -0.00005 0.00006 1.87556 A19 2.18127 -0.00002 0.00011 -0.00014 -0.00002 2.18125 A20 2.01261 0.00003 -0.00011 0.00017 0.00006 2.01267 A21 2.08930 -0.00001 -0.00001 -0.00003 -0.00004 2.08927 A22 2.12649 0.00000 -0.00002 0.00002 0.00000 2.12648 A23 2.12693 0.00000 0.00002 -0.00006 -0.00004 2.12689 A24 2.02976 0.00001 0.00001 0.00004 0.00005 2.02981 D1 2.01599 0.00002 0.00925 -0.00069 0.00855 2.02454 D2 -1.12374 0.00000 0.00831 -0.00101 0.00730 -1.11644 D3 -0.03883 0.00001 0.00893 -0.00066 0.00827 -0.03056 D4 3.10463 -0.00002 0.00800 -0.00098 0.00702 3.11165 D5 -2.17023 0.00004 0.00925 -0.00056 0.00869 -2.16154 D6 0.97322 0.00002 0.00831 -0.00088 0.00743 0.98066 D7 1.11410 0.00003 0.00563 0.00151 0.00714 1.12124 D8 -3.06268 0.00001 0.00555 0.00142 0.00697 -3.05572 D9 -1.02130 0.00002 0.00575 0.00146 0.00722 -1.01408 D10 -3.06268 0.00001 0.00555 0.00142 0.00697 -3.05572 D11 -0.95628 -0.00001 0.00546 0.00133 0.00680 -0.94949 D12 1.08511 0.00000 0.00567 0.00138 0.00704 1.09215 D13 -1.02130 0.00002 0.00575 0.00146 0.00722 -1.01408 D14 1.08511 0.00000 0.00567 0.00138 0.00704 1.09215 D15 3.12649 0.00001 0.00587 0.00142 0.00729 3.13379 D16 -3.13815 -0.00001 -0.00089 0.00005 -0.00084 -3.13899 D17 0.00634 0.00000 -0.00078 0.00006 -0.00072 0.00561 D18 0.00150 0.00002 0.00008 0.00039 0.00046 0.00197 D19 -3.13719 0.00002 0.00019 0.00039 0.00058 -3.13661 D20 -2.17023 0.00004 0.00925 -0.00056 0.00869 -2.16154 D21 0.97322 0.00002 0.00831 -0.00088 0.00743 0.98066 D22 2.01599 0.00002 0.00925 -0.00069 0.00855 2.02454 D23 -1.12374 0.00000 0.00831 -0.00101 0.00730 -1.11644 D24 -0.03883 0.00001 0.00893 -0.00066 0.00827 -0.03056 D25 3.10463 -0.00002 0.00800 -0.00098 0.00702 3.11165 D26 -3.13815 -0.00001 -0.00090 0.00005 -0.00084 -3.13899 D27 0.00634 0.00000 -0.00078 0.00006 -0.00072 0.00561 D28 0.00150 0.00002 0.00008 0.00039 0.00046 0.00197 D29 -3.13719 0.00002 0.00019 0.00039 0.00058 -3.13661 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.027206 0.001800 NO RMS Displacement 0.009278 0.001200 NO Predicted change in Energy=-1.053231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732008 -1.074139 0.256866 2 6 0 -1.511889 0.110197 -0.257059 3 1 0 -1.212078 -1.991346 -0.074389 4 1 0 -0.735883 -1.078130 1.341791 5 6 0 -2.136026 0.987699 0.498844 6 1 0 -1.539028 0.213828 -1.328543 7 1 0 -2.679346 1.812313 0.078419 8 1 0 -2.127861 0.920167 1.571276 9 6 0 0.731299 -1.074622 -0.256868 10 6 0 1.511961 0.109197 0.257059 11 1 0 1.210763 -1.992147 0.074385 12 1 0 0.735171 -1.078613 -1.341794 13 6 0 2.136678 0.986289 -0.498842 14 1 0 1.539170 0.212808 1.328543 15 1 0 2.680542 1.810543 -0.078414 16 1 0 2.128468 0.918765 -1.571274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508305 0.000000 3 H 1.086952 2.130666 0.000000 4 H 1.084940 2.137902 1.751083 0.000000 5 C 2.506192 1.315655 3.171276 2.634124 0.000000 6 H 2.196284 1.076826 2.557849 3.073252 2.072348 7 H 3.486485 2.091101 4.079712 3.705107 1.073286 8 H 2.766466 2.092435 3.467533 2.446110 1.074587 9 C 1.550867 2.536865 2.156477 2.169872 3.611900 10 C 2.536865 3.067244 3.455797 2.763909 3.760058 11 H 2.156477 3.455797 2.427404 2.496232 4.501182 12 H 2.169872 2.763909 2.496232 3.060331 3.987651 13 C 3.611900 3.760058 4.501182 3.987651 4.387639 14 H 2.821874 3.440003 3.794190 2.615829 3.846546 15 H 4.480994 4.527645 5.441220 4.693972 4.920328 16 H 3.936507 3.953877 4.676394 4.547312 4.740892 6 7 8 9 10 6 H 0.000000 7 H 2.415578 0.000000 8 H 3.042136 1.824469 0.000000 9 C 2.821874 4.480994 3.936507 0.000000 10 C 3.440003 4.527645 3.953877 1.508305 0.000000 11 H 3.794190 5.441220 4.676394 1.086952 2.130666 12 H 2.615829 4.693972 4.547312 1.084940 2.137902 13 C 3.846546 4.920328 4.740892 2.506192 1.315655 14 H 4.066375 4.681570 3.742511 2.196284 1.076826 15 H 4.681570 5.362182 5.160910 3.486485 2.091101 16 H 3.742511 5.160910 5.290743 2.766466 2.092435 11 12 13 14 15 11 H 0.000000 12 H 1.751083 0.000000 13 C 3.171276 2.634124 0.000000 14 H 2.557849 3.073252 2.072348 0.000000 15 H 4.079712 3.705107 1.073286 2.415578 0.000000 16 H 3.467533 2.446110 1.074587 3.042136 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256930 0.731631 1.074727 2 6 0 -0.256930 1.511947 -0.109351 3 1 0 -0.074284 1.211427 1.992092 4 1 0 1.341855 0.735412 1.078717 5 6 0 0.499026 2.136309 -0.986648 6 1 0 -1.328411 1.539213 -0.212972 7 1 0 0.078645 2.679937 -1.811083 8 1 0 1.571457 2.128030 -0.919120 9 6 0 -0.256930 -0.731631 1.074727 10 6 0 0.256930 -1.511947 -0.109351 11 1 0 0.074284 -1.211427 1.992092 12 1 0 -1.341855 -0.735412 1.078717 13 6 0 -0.499026 -2.136309 -0.986648 14 1 0 1.328411 -1.539213 -0.212972 15 1 0 -0.078645 -2.679937 -1.811083 16 1 0 -1.571457 -2.128030 -0.919120 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7410620 2.1877607 1.7844352 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7427330396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chairirc_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.534607 -0.534607 -0.462813 -0.462813 Ang=-115.37 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.691666990 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006188 0.000003122 -0.000008365 2 6 0.000006008 0.000001818 0.000010156 3 1 0.000000727 -0.000001916 -0.000002695 4 1 0.000000446 0.000000361 0.000001565 5 6 -0.000003957 -0.000002430 -0.000001681 6 1 0.000000934 -0.000000549 -0.000001334 7 1 0.000000317 -0.000000186 0.000000446 8 1 -0.000001123 -0.000000222 0.000000795 9 6 -0.000006186 0.000003126 0.000008365 10 6 -0.000006007 0.000001822 -0.000010156 11 1 -0.000000728 -0.000001916 0.000002695 12 1 -0.000000446 0.000000361 -0.000001565 13 6 0.000003956 -0.000002432 0.000001681 14 1 -0.000000934 -0.000000548 0.000001334 15 1 -0.000000317 -0.000000186 -0.000000446 16 1 0.000001123 -0.000000223 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010156 RMS 0.000003561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009369 RMS 0.000003052 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= -8.49D-07 DEPred=-1.05D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 8.4853D-01 1.0419D-01 Trust test= 8.06D-01 RLast= 3.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.00220 0.00361 0.02400 0.02469 Eigenvalues --- 0.03670 0.03732 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05273 0.05347 0.08710 0.09583 Eigenvalues --- 0.12629 0.12726 0.12927 0.13471 0.14032 Eigenvalues --- 0.14424 0.15733 0.16020 0.19395 0.20077 Eigenvalues --- 0.22880 0.24456 0.29914 0.33092 0.33182 Eigenvalues --- 0.36371 0.36389 0.37282 0.37541 0.38746 Eigenvalues --- 0.38792 0.39413 0.39455 0.39944 0.39952 Eigenvalues --- 0.74236 0.74315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.30565798D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90951 0.09927 -0.00878 Iteration 1 RMS(Cart)= 0.00172842 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.76D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85028 -0.00001 -0.00001 0.00001 0.00000 2.85028 R2 2.05404 0.00000 0.00002 0.00000 0.00001 2.05406 R3 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R4 2.93071 -0.00001 -0.00009 -0.00001 -0.00010 2.93062 R5 2.48623 0.00000 0.00000 0.00001 0.00000 2.48623 R6 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R7 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R9 2.85028 -0.00001 -0.00001 0.00001 0.00000 2.85028 R10 2.05404 0.00000 0.00002 0.00000 0.00001 2.05406 R11 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R12 2.48623 0.00000 0.00000 0.00001 0.00000 2.48623 R13 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.90750 0.00000 0.00000 0.00000 0.00000 1.90751 A2 1.91959 -0.00001 -0.00006 0.00002 -0.00004 1.91955 A3 1.95545 0.00001 0.00011 -0.00004 0.00007 1.95552 A4 1.87556 0.00000 -0.00002 0.00001 -0.00001 1.87555 A5 1.89180 -0.00001 -0.00006 0.00002 -0.00004 1.89176 A6 1.91200 0.00000 0.00003 -0.00001 0.00002 1.91201 A7 2.18125 0.00000 -0.00001 0.00000 -0.00001 2.18124 A8 2.01267 0.00000 0.00000 0.00000 0.00000 2.01268 A9 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A10 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12648 A11 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 1.95545 0.00001 0.00011 -0.00004 0.00007 1.95552 A14 1.89180 -0.00001 -0.00006 0.00002 -0.00004 1.89176 A15 1.91200 0.00000 0.00003 -0.00001 0.00002 1.91201 A16 1.90750 0.00000 0.00000 0.00000 0.00000 1.90751 A17 1.91959 -0.00001 -0.00006 0.00002 -0.00004 1.91955 A18 1.87556 0.00000 -0.00002 0.00001 -0.00001 1.87555 A19 2.18125 0.00000 -0.00001 0.00000 -0.00001 2.18124 A20 2.01267 0.00000 0.00000 0.00000 0.00000 2.01268 A21 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A22 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12648 A23 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 2.02454 0.00000 -0.00162 -0.00004 -0.00166 2.02288 D2 -1.11644 0.00000 -0.00142 -0.00009 -0.00151 -1.11795 D3 -0.03056 0.00000 -0.00156 -0.00006 -0.00162 -0.03218 D4 3.11165 0.00000 -0.00137 -0.00011 -0.00147 3.11017 D5 -2.16154 0.00000 -0.00163 -0.00003 -0.00166 -2.16321 D6 0.98066 0.00000 -0.00143 -0.00008 -0.00151 0.97914 D7 1.12124 0.00000 -0.00116 -0.00015 -0.00131 1.11993 D8 -3.05572 0.00000 -0.00114 -0.00016 -0.00129 -3.05701 D9 -1.01408 0.00000 -0.00118 -0.00014 -0.00132 -1.01540 D10 -3.05572 0.00000 -0.00114 -0.00016 -0.00129 -3.05701 D11 -0.94949 0.00000 -0.00111 -0.00016 -0.00127 -0.95076 D12 1.09215 0.00000 -0.00116 -0.00015 -0.00130 1.09085 D13 -1.01408 0.00000 -0.00118 -0.00014 -0.00132 -1.01540 D14 1.09215 0.00000 -0.00116 -0.00015 -0.00130 1.09085 D15 3.13379 0.00000 -0.00120 -0.00013 -0.00133 3.13246 D16 -3.13899 0.00000 0.00016 -0.00002 0.00014 -3.13885 D17 0.00561 0.00000 0.00014 -0.00001 0.00013 0.00574 D18 0.00197 0.00000 -0.00005 0.00003 -0.00002 0.00195 D19 -3.13661 0.00000 -0.00007 0.00004 -0.00003 -3.13664 D20 -2.16154 0.00000 -0.00163 -0.00003 -0.00166 -2.16321 D21 0.98066 0.00000 -0.00143 -0.00008 -0.00151 0.97914 D22 2.02454 0.00000 -0.00162 -0.00004 -0.00166 2.02288 D23 -1.11644 0.00000 -0.00142 -0.00009 -0.00151 -1.11795 D24 -0.03056 0.00000 -0.00156 -0.00006 -0.00162 -0.03218 D25 3.11165 0.00000 -0.00137 -0.00011 -0.00147 3.11017 D26 -3.13899 0.00000 0.00016 -0.00002 0.00014 -3.13885 D27 0.00561 0.00000 0.00014 -0.00001 0.00013 0.00574 D28 0.00197 0.00000 -0.00005 0.00003 -0.00002 0.00195 D29 -3.13661 0.00000 -0.00007 0.00004 -0.00003 -3.13664 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005035 0.001800 NO RMS Displacement 0.001728 0.001200 NO Predicted change in Energy=-3.296984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732035 -1.073894 0.256712 2 6 0 -1.511638 0.110897 -0.256584 3 1 0 -1.212199 -1.990818 -0.075212 4 1 0 -0.736145 -1.078563 1.341638 5 6 0 -2.137238 0.987013 0.499723 6 1 0 -1.537368 0.216046 -1.327956 7 1 0 -2.680378 1.811966 0.079734 8 1 0 -2.130525 0.917943 1.572070 9 6 0 0.731326 -1.074376 -0.256714 10 6 0 1.511711 0.109898 0.256584 11 1 0 1.210884 -1.991618 0.075208 12 1 0 0.735432 -1.079046 -1.341641 13 6 0 2.137889 0.985602 -0.499721 14 1 0 1.537511 0.215027 1.327956 15 1 0 2.681574 1.810195 -0.079730 16 1 0 2.131131 0.916539 -1.572068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508304 0.000000 3 H 1.086960 2.130672 0.000000 4 H 1.084944 2.137878 1.751086 0.000000 5 C 2.506189 1.315657 3.170760 2.634101 0.000000 6 H 2.196287 1.076826 2.558387 3.073223 2.072352 7 H 3.486480 2.091100 4.079304 3.705078 1.073285 8 H 2.766470 2.092444 3.466663 2.446106 1.074590 9 C 1.550817 2.536880 2.156408 2.169843 3.612503 10 C 2.536880 3.066591 3.455833 2.764532 3.760754 11 H 2.156408 3.455833 2.427748 2.495683 4.501374 12 H 2.169843 2.764532 2.495683 3.060315 3.988916 13 C 3.612503 3.760754 4.501374 3.988916 4.390398 14 H 2.821297 3.437865 3.794145 2.615927 3.845219 15 H 4.481505 4.527904 5.441433 4.695318 4.922839 16 H 3.937509 3.955922 4.676661 4.548779 4.745129 6 7 8 9 10 6 H 0.000000 7 H 2.415579 0.000000 8 H 3.042144 1.824467 0.000000 9 C 2.821297 4.481505 3.937509 0.000000 10 C 3.437865 4.527904 3.955922 1.508304 0.000000 11 H 3.794145 5.441433 4.676661 1.086960 2.130672 12 H 2.615927 4.695318 4.548779 1.084944 2.137878 13 C 3.845219 4.922839 4.745129 2.506189 1.315657 14 H 4.063096 4.679621 3.742749 2.196287 1.076826 15 H 4.679621 5.364323 5.165351 3.486480 2.091100 16 H 3.742749 5.165351 5.295971 2.766470 2.092444 11 12 13 14 15 11 H 0.000000 12 H 1.751086 0.000000 13 C 3.170760 2.634101 0.000000 14 H 2.558387 3.073223 2.072352 0.000000 15 H 4.079304 3.705078 1.073285 2.415579 0.000000 16 H 3.466663 2.446106 1.074590 3.042144 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128338 0.764714 1.074537 2 6 0 -0.510312 1.445883 -0.109995 3 1 0 -0.280468 1.181028 1.991621 4 1 0 1.196712 0.953552 1.079207 5 6 0 0.128338 2.191444 -0.985905 6 1 0 -1.570417 1.288790 -0.215134 7 1 0 -0.378072 2.655382 -1.810678 8 1 0 1.186163 2.367455 -0.916839 9 6 0 -0.128338 -0.764714 1.074537 10 6 0 0.510312 -1.445883 -0.109995 11 1 0 0.280468 -1.181028 1.991621 12 1 0 -1.196712 -0.953552 1.079207 13 6 0 -0.128338 -2.191444 -0.985905 14 1 0 1.570417 -1.288790 -0.215134 15 1 0 0.378072 -2.655382 -1.810678 16 1 0 -1.186163 -2.367455 -0.916839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451004 2.1863681 1.7837836 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7359194892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chairirc_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996342 0.000000 0.000000 -0.085453 Ang= -9.80 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.691667023 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000370 -0.000000556 0.000000534 2 6 -0.000000304 -0.000000006 -0.000000959 3 1 -0.000000002 0.000000191 0.000000230 4 1 0.000000016 0.000000009 -0.000000086 5 6 0.000000330 0.000000238 0.000000182 6 1 -0.000000077 0.000000109 0.000000168 7 1 -0.000000036 0.000000006 -0.000000034 8 1 0.000000078 0.000000009 -0.000000049 9 6 0.000000369 -0.000000556 -0.000000534 10 6 0.000000304 -0.000000006 0.000000959 11 1 0.000000003 0.000000191 -0.000000230 12 1 -0.000000016 0.000000009 0.000000086 13 6 -0.000000330 0.000000238 -0.000000182 14 1 0.000000077 0.000000109 -0.000000168 15 1 0.000000036 0.000000006 0.000000034 16 1 -0.000000078 0.000000009 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000959 RMS 0.000000296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001052 RMS 0.000000283 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= -3.36D-08 DEPred=-3.30D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.72D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00161 0.00220 0.00362 0.02400 0.02463 Eigenvalues --- 0.03670 0.03730 0.04797 0.05173 0.05205 Eigenvalues --- 0.05230 0.05271 0.05349 0.08709 0.09583 Eigenvalues --- 0.12629 0.12724 0.12927 0.13463 0.14032 Eigenvalues --- 0.14401 0.15733 0.15999 0.19395 0.20063 Eigenvalues --- 0.22809 0.24456 0.29897 0.33092 0.33223 Eigenvalues --- 0.36371 0.36387 0.37282 0.37541 0.38764 Eigenvalues --- 0.38792 0.39450 0.39455 0.39944 0.39955 Eigenvalues --- 0.74236 0.74361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.08341254D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.97155 0.03100 -0.00302 0.00047 Iteration 1 RMS(Cart)= 0.00011651 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.96D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R2 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R3 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R4 2.93062 0.00000 0.00001 0.00000 0.00001 2.93062 R5 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R10 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A2 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A3 1.95552 0.00000 -0.00001 0.00000 -0.00001 1.95551 A4 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A5 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A6 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A7 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A8 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A9 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A10 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A11 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A12 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 A13 1.95552 0.00000 -0.00001 0.00000 -0.00001 1.95551 A14 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A15 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A16 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A17 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A18 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A19 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A20 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A21 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A22 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02981 D1 2.02288 0.00000 0.00011 0.00000 0.00011 2.02300 D2 -1.11795 0.00000 0.00010 0.00000 0.00010 -1.11785 D3 -0.03218 0.00000 0.00011 0.00000 0.00011 -0.03207 D4 3.11017 0.00000 0.00010 0.00000 0.00010 3.11027 D5 -2.16321 0.00000 0.00011 0.00000 0.00012 -2.16309 D6 0.97914 0.00000 0.00010 0.00000 0.00010 0.97925 D7 1.11993 0.00000 0.00008 0.00000 0.00008 1.12001 D8 -3.05701 0.00000 0.00008 0.00000 0.00008 -3.05693 D9 -1.01540 0.00000 0.00008 0.00000 0.00008 -1.01532 D10 -3.05701 0.00000 0.00008 0.00000 0.00008 -3.05693 D11 -0.95076 0.00000 0.00008 0.00000 0.00008 -0.95068 D12 1.09085 0.00000 0.00008 0.00000 0.00008 1.09093 D13 -1.01540 0.00000 0.00008 0.00000 0.00008 -1.01532 D14 1.09085 0.00000 0.00008 0.00000 0.00008 1.09093 D15 3.13246 0.00000 0.00008 0.00000 0.00008 3.13254 D16 -3.13885 0.00000 -0.00001 0.00000 -0.00001 -3.13886 D17 0.00574 0.00000 -0.00001 0.00000 -0.00001 0.00573 D18 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D19 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13664 D20 -2.16321 0.00000 0.00011 0.00000 0.00012 -2.16309 D21 0.97914 0.00000 0.00010 0.00000 0.00010 0.97925 D22 2.02288 0.00000 0.00011 0.00000 0.00011 2.02300 D23 -1.11795 0.00000 0.00010 0.00000 0.00010 -1.11785 D24 -0.03218 0.00000 0.00011 0.00000 0.00011 -0.03207 D25 3.11017 0.00000 0.00010 0.00000 0.00010 3.11027 D26 -3.13885 0.00000 -0.00001 0.00000 -0.00001 -3.13886 D27 0.00574 0.00000 -0.00001 0.00000 -0.00001 0.00573 D28 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D29 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13664 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.586291D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5508 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.5083 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.292 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9824 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.043 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4612 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.3896 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.5504 -DE/DX = 0.0 ! ! A7 A(1,2,5) 124.9757 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.3181 -DE/DX = 0.0 ! ! A9 A(5,2,6) 119.7062 -DE/DX = 0.0 ! ! A10 A(2,5,7) 121.8383 -DE/DX = 0.0 ! ! A11 A(2,5,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(1,9,10) 112.043 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.3896 -DE/DX = 0.0 ! ! A15 A(1,9,12) 109.5504 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.292 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9824 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.4612 -DE/DX = 0.0 ! ! A19 A(9,10,13) 124.9757 -DE/DX = 0.0 ! ! A20 A(9,10,14) 115.3181 -DE/DX = 0.0 ! ! A21 A(13,10,14) 119.7062 -DE/DX = 0.0 ! ! A22 A(10,13,15) 121.8383 -DE/DX = 0.0 ! ! A23 A(10,13,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 115.9027 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.0538 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -1.8437 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 178.1998 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -123.9427 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 56.1008 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 64.1671 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -175.1537 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -58.1782 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -175.1537 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -54.4746 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 62.501 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -58.1782 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 62.501 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 179.4766 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -179.8429 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 0.3291 -DE/DX = 0.0 ! ! D18 D(6,2,5,7) 0.1118 -DE/DX = 0.0 ! ! D19 D(6,2,5,8) -179.7162 -DE/DX = 0.0 ! ! D20 D(1,9,10,13) -123.9427 -DE/DX = 0.0 ! ! D21 D(1,9,10,14) 56.1008 -DE/DX = 0.0 ! ! D22 D(11,9,10,13) 115.9027 -DE/DX = 0.0 ! ! D23 D(11,9,10,14) -64.0538 -DE/DX = 0.0 ! ! D24 D(12,9,10,13) -1.8437 -DE/DX = 0.0 ! ! D25 D(12,9,10,14) 178.1998 -DE/DX = 0.0 ! ! D26 D(9,10,13,15) -179.8429 -DE/DX = 0.0 ! ! D27 D(9,10,13,16) 0.3291 -DE/DX = 0.0 ! ! D28 D(14,10,13,15) 0.1118 -DE/DX = 0.0 ! ! D29 D(14,10,13,16) -179.7162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732035 -1.073894 0.256712 2 6 0 -1.511638 0.110897 -0.256584 3 1 0 -1.212199 -1.990818 -0.075212 4 1 0 -0.736145 -1.078563 1.341638 5 6 0 -2.137238 0.987013 0.499723 6 1 0 -1.537368 0.216046 -1.327956 7 1 0 -2.680378 1.811966 0.079734 8 1 0 -2.130525 0.917943 1.572070 9 6 0 0.731326 -1.074376 -0.256714 10 6 0 1.511711 0.109898 0.256584 11 1 0 1.210884 -1.991618 0.075208 12 1 0 0.735432 -1.079046 -1.341641 13 6 0 2.137889 0.985602 -0.499721 14 1 0 1.537511 0.215027 1.327956 15 1 0 2.681574 1.810195 -0.079730 16 1 0 2.131131 0.916539 -1.572068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508304 0.000000 3 H 1.086960 2.130672 0.000000 4 H 1.084944 2.137878 1.751086 0.000000 5 C 2.506189 1.315657 3.170760 2.634101 0.000000 6 H 2.196287 1.076826 2.558387 3.073223 2.072352 7 H 3.486480 2.091100 4.079304 3.705078 1.073285 8 H 2.766470 2.092444 3.466663 2.446106 1.074590 9 C 1.550817 2.536880 2.156408 2.169843 3.612503 10 C 2.536880 3.066591 3.455833 2.764532 3.760754 11 H 2.156408 3.455833 2.427748 2.495683 4.501374 12 H 2.169843 2.764532 2.495683 3.060315 3.988916 13 C 3.612503 3.760754 4.501374 3.988916 4.390398 14 H 2.821297 3.437865 3.794145 2.615927 3.845219 15 H 4.481505 4.527904 5.441433 4.695318 4.922839 16 H 3.937509 3.955922 4.676661 4.548779 4.745129 6 7 8 9 10 6 H 0.000000 7 H 2.415579 0.000000 8 H 3.042144 1.824467 0.000000 9 C 2.821297 4.481505 3.937509 0.000000 10 C 3.437865 4.527904 3.955922 1.508304 0.000000 11 H 3.794145 5.441433 4.676661 1.086960 2.130672 12 H 2.615927 4.695318 4.548779 1.084944 2.137878 13 C 3.845219 4.922839 4.745129 2.506189 1.315657 14 H 4.063096 4.679621 3.742749 2.196287 1.076826 15 H 4.679621 5.364323 5.165351 3.486480 2.091100 16 H 3.742749 5.165351 5.295971 2.766470 2.092444 11 12 13 14 15 11 H 0.000000 12 H 1.751086 0.000000 13 C 3.170760 2.634101 0.000000 14 H 2.558387 3.073223 2.072352 0.000000 15 H 4.079304 3.705078 1.073285 2.415579 0.000000 16 H 3.466663 2.446106 1.074590 3.042144 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128338 0.764714 1.074537 2 6 0 -0.510312 1.445883 -0.109995 3 1 0 -0.280468 1.181028 1.991621 4 1 0 1.196712 0.953552 1.079207 5 6 0 0.128338 2.191444 -0.985905 6 1 0 -1.570417 1.288790 -0.215134 7 1 0 -0.378072 2.655382 -1.810678 8 1 0 1.186163 2.367455 -0.916839 9 6 0 -0.128338 -0.764714 1.074537 10 6 0 0.510312 -1.445883 -0.109995 11 1 0 0.280468 -1.181028 1.991621 12 1 0 -1.196712 -0.953552 1.079207 13 6 0 -0.128338 -2.191444 -0.985905 14 1 0 1.570417 -1.288790 -0.215134 15 1 0 0.378072 -2.655382 -1.810678 16 1 0 -1.186163 -2.367455 -0.916839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451004 2.1863681 1.7837836 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35709 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62136 1.62820 1.65841 Alpha virt. eigenvalues -- 1.72969 1.76958 1.97846 2.18684 2.25557 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458636 0.267077 0.387701 0.391221 -0.078346 -0.041263 2 C 0.267077 5.266734 -0.048816 -0.050529 0.549013 0.398151 3 H 0.387701 -0.048816 0.503812 -0.023223 0.000532 -0.000154 4 H 0.391221 -0.050529 -0.023223 0.501010 0.001954 0.002267 5 C -0.078346 0.549013 0.000532 0.001954 5.187656 -0.040204 6 H -0.041263 0.398151 -0.000154 0.002267 -0.040204 0.461020 7 H 0.002631 -0.051146 -0.000064 0.000056 0.396373 -0.002165 8 H -0.001964 -0.055068 0.000080 0.002358 0.399978 0.002328 9 C 0.248422 -0.090294 -0.045025 -0.041199 0.000848 -0.000404 10 C -0.090294 0.001764 0.003922 -0.001257 0.000695 0.000186 11 H -0.045025 0.003922 -0.001408 -0.001294 -0.000049 -0.000024 12 H -0.041199 -0.001257 -0.001294 0.002908 0.000080 0.001946 13 C 0.000848 0.000695 -0.000049 0.000080 -0.000064 0.000060 14 H -0.000404 0.000186 -0.000024 0.001946 0.000060 0.000019 15 H -0.000071 0.000006 0.000001 0.000001 0.000004 0.000001 16 H 0.000001 0.000027 0.000000 0.000004 0.000000 0.000028 7 8 9 10 11 12 1 C 0.002631 -0.001964 0.248422 -0.090294 -0.045025 -0.041199 2 C -0.051146 -0.055068 -0.090294 0.001764 0.003922 -0.001257 3 H -0.000064 0.000080 -0.045025 0.003922 -0.001408 -0.001294 4 H 0.000056 0.002358 -0.041199 -0.001257 -0.001294 0.002908 5 C 0.396373 0.399978 0.000848 0.000695 -0.000049 0.000080 6 H -0.002165 0.002328 -0.000404 0.000186 -0.000024 0.001946 7 H 0.467186 -0.021818 -0.000071 0.000006 0.000001 0.000001 8 H -0.021818 0.472002 0.000001 0.000027 0.000000 0.000004 9 C -0.000071 0.000001 5.458636 0.267077 0.387701 0.391221 10 C 0.000006 0.000027 0.267077 5.266734 -0.048816 -0.050529 11 H 0.000001 0.000000 0.387701 -0.048816 0.503812 -0.023223 12 H 0.000001 0.000004 0.391221 -0.050529 -0.023223 0.501010 13 C 0.000004 0.000000 -0.078346 0.549013 0.000532 0.001954 14 H 0.000001 0.000028 -0.041263 0.398151 -0.000154 0.002267 15 H 0.000000 0.000000 0.002631 -0.051146 -0.000064 0.000056 16 H 0.000000 0.000000 -0.001964 -0.055068 0.000080 0.002358 13 14 15 16 1 C 0.000848 -0.000404 -0.000071 0.000001 2 C 0.000695 0.000186 0.000006 0.000027 3 H -0.000049 -0.000024 0.000001 0.000000 4 H 0.000080 0.001946 0.000001 0.000004 5 C -0.000064 0.000060 0.000004 0.000000 6 H 0.000060 0.000019 0.000001 0.000028 7 H 0.000004 0.000001 0.000000 0.000000 8 H 0.000000 0.000028 0.000000 0.000000 9 C -0.078346 -0.041263 0.002631 -0.001964 10 C 0.549013 0.398151 -0.051146 -0.055068 11 H 0.000532 -0.000154 -0.000064 0.000080 12 H 0.001954 0.002267 0.000056 0.002358 13 C 5.187656 -0.040204 0.396373 0.399978 14 H -0.040204 0.461020 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467186 -0.021818 16 H 0.399978 0.002328 -0.021818 0.472002 Mulliken charges: 1 1 C -0.457969 2 C -0.190463 3 H 0.224011 4 H 0.213697 5 C -0.418533 6 H 0.218209 7 H 0.209005 8 H 0.202044 9 C -0.457969 10 C -0.190463 11 H 0.224011 12 H 0.213697 13 C -0.418533 14 H 0.218209 15 H 0.209005 16 H 0.202044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020261 2 C 0.027745 5 C -0.007484 9 C -0.020261 10 C 0.027745 13 C -0.007484 Electronic spatial extent (au): = 735.8571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4082 YY= -41.6939 ZZ= -38.3911 XY= 0.7731 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4229 YY= -2.8628 ZZ= 0.4400 XY= 0.7731 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2397 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1946 XYZ= 0.5211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7670 YYYY= -710.6832 ZZZZ= -250.2801 XXXY= 11.0265 XXXZ= 0.0000 YYYX= 18.4655 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.4001 XXZZ= -59.5081 YYZZ= -136.8333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6530 N-N= 2.187359194892D+02 E-N=-9.757228407472D+02 KE= 2.312792855098D+02 Symmetry A KE= 1.166988745921D+02 Symmetry B KE= 1.145804109177D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|TC1411|24-Oct-2013 |0||# opt=calcfc hf/3-21g geom=connectivity||irc opt||0,1|C,-0.7320352 473,-1.0738935257,0.2567118301|C,-1.5116375507,0.1108970981,-0.2565842 787|H,-1.2121990486,-1.9908178246,-0.0752124549|H,-0.7361447267,-1.078 5633386,1.3416381824|C,-2.1372375016,0.9870125163,0.4997227526|H,-1.53 7368355,0.2160455033,-1.3279555087|H,-2.6803776935,1.8119658576,0.0797 337792|H,-2.1305247866,0.9179433727,1.5720698554|C,0.7313259049,-1.074 3762465,-0.256714399|C,1.5117106521,0.1098979697,0.2565844382|H,1.2108 839263,-1.9916182824,0.0752077735|H,0.7354322996,-1.0790462739,-1.3416 407621|C,2.1378891857,0.9856016983,-0.4997205756|H,1.5375109058,0.2150 268876,1.3279559104|H,2.6815741823,1.8101951207,-0.0797297023|H,2.1311 308493,0.916539474,-1.5720678374||Version=EM64W-G09RevD.01|State=1-A|H F=-231.691667|RMSD=8.944e-009|RMSF=2.956e-007|Dipole=-0.0000494,-0.149 6917,-0.0000002|Quadrupole=-2.2073641,0.3270934,1.8802707,0.0008369,0. 1181188,-0.0000408|PG=C02 [X(C6H10)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 11:26:12 2013.