Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4284. 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 13-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts3_irc_final_631G.chk Default route: MaxDisk=10GB --------------------------------------- # opt rb3lyp/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=-5,116=1/1,2,3; 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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) 0.10324 1.37822 0.37677 H(Iso=1) 0.18953 1.25583 1.45409 H(Iso=1) 0.12585 2.44115 0.16878 C(Iso=12) 1.24613 0.6589 -0.30693 H(Iso=1) 2.02273 1.22992 -0.77898 C(Iso=12) 1.24614 -0.6589 -0.30691 H(Iso=1) 2.02274 -1.22992 -0.77895 C(Iso=12) 0.10324 -1.37821 0.37679 H(Iso=1) 0.1895 -1.25578 1.45411 H(Iso=1) 0.12587 -2.44114 0.16883 C(Iso=12) -1.25251 0.78073 -0.0939 H(Iso=1) -1.44409 1.13749 -1.09829 H(Iso=1) -2.04753 1.15422 0.54093 C(Iso=12) -1.25249 -0.78074 -0.09395 H(Iso=1) -2.04755 -1.1543 0.54079 H(Iso=1) -1.44397 -1.13744 -1.09838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 estimate D2E/DX2 ! ! R2 R(1,3) 1.0833 estimate D2E/DX2 ! ! R3 R(1,4) 1.5136 estimate D2E/DX2 ! ! R4 R(1,11) 1.5545 estimate D2E/DX2 ! ! R5 R(4,5) 1.0733 estimate D2E/DX2 ! ! R6 R(4,6) 1.3178 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.5136 estimate D2E/DX2 ! ! R9 R(8,9) 1.0877 estimate D2E/DX2 ! ! R10 R(8,10) 1.0833 estimate D2E/DX2 ! ! R11 R(8,14) 1.5545 estimate D2E/DX2 ! ! R12 R(11,12) 1.083 estimate D2E/DX2 ! ! R13 R(11,13) 1.0838 estimate D2E/DX2 ! ! R14 R(11,14) 1.5615 estimate D2E/DX2 ! ! R15 R(14,15) 1.0838 estimate D2E/DX2 ! ! R16 R(14,16) 1.083 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.3922 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5127 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.0156 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.3339 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.7054 estimate D2E/DX2 ! ! A6 A(4,1,11) 109.8225 estimate D2E/DX2 ! ! A7 A(1,4,5) 119.483 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.374 estimate D2E/DX2 ! ! A9 A(5,4,6) 122.1418 estimate D2E/DX2 ! ! A10 A(4,6,7) 122.1418 estimate D2E/DX2 ! ! A11 A(4,6,8) 118.3739 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.4831 estimate D2E/DX2 ! ! A13 A(6,8,9) 109.5133 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.3339 estimate D2E/DX2 ! ! A15 A(6,8,14) 109.8214 estimate D2E/DX2 ! ! A16 A(9,8,10) 107.3924 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.016 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.7056 estimate D2E/DX2 ! ! A19 A(1,11,12) 107.9674 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.2663 estimate D2E/DX2 ! ! A21 A(1,11,14) 112.6031 estimate D2E/DX2 ! ! A22 A(12,11,13) 107.4558 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.2324 estimate D2E/DX2 ! ! A24 A(13,11,14) 110.1605 estimate D2E/DX2 ! ! A25 A(8,14,11) 112.6027 estimate D2E/DX2 ! ! A26 A(8,14,15) 109.2668 estimate D2E/DX2 ! ! A27 A(8,14,16) 107.967 estimate D2E/DX2 ! ! A28 A(11,14,15) 110.1605 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.2325 estimate D2E/DX2 ! ! A30 A(15,14,16) 107.4559 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -109.4857 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 70.9074 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 9.1251 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -170.4818 estimate D2E/DX2 ! ! D5 D(11,1,4,5) 130.832 estimate D2E/DX2 ! ! D6 D(11,1,4,6) -48.7748 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 165.1339 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 48.5563 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -74.195 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 47.7942 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -68.7833 estimate D2E/DX2 ! ! D12 D(3,1,11,14) 168.4654 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -74.8809 estimate D2E/DX2 ! ! D14 D(4,1,11,13) 168.5415 estimate D2E/DX2 ! ! D15 D(4,1,11,14) 45.7902 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.5958 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0009 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.0001 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.5949 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -70.9068 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 170.4818 estimate D2E/DX2 ! ! D22 D(4,6,8,14) 48.7755 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 109.4873 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -9.1241 estimate D2E/DX2 ! ! D25 D(7,6,8,14) -130.8304 estimate D2E/DX2 ! ! D26 D(6,8,14,11) -45.7967 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -168.5482 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 74.8741 estimate D2E/DX2 ! ! D29 D(9,8,14,11) 74.1887 estimate D2E/DX2 ! ! D30 D(9,8,14,15) -48.5628 estimate D2E/DX2 ! ! D31 D(9,8,14,16) -165.1405 estimate D2E/DX2 ! ! D32 D(10,8,14,11) -168.4712 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 68.7773 estimate D2E/DX2 ! ! D34 D(10,8,14,16) -47.8004 estimate D2E/DX2 ! ! D35 D(1,11,14,8) 0.0045 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 122.2533 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -119.9377 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 119.9473 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -117.8039 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0052 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -122.2439 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.005 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 117.814 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103240 1.378215 0.376769 2 1 0 0.189529 1.255825 1.454092 3 1 0 0.125848 2.441147 0.168782 4 6 0 1.246131 0.658901 -0.306926 5 1 0 2.022727 1.229919 -0.778984 6 6 0 1.246139 -0.658900 -0.306908 7 1 0 2.022740 -1.229922 -0.778952 8 6 0 0.103243 -1.378207 0.376788 9 1 0 0.189498 -1.255782 1.454110 10 1 0 0.125866 -2.441144 0.168832 11 6 0 -1.252513 0.780734 -0.093896 12 1 0 -1.444093 1.137488 -1.098289 13 1 0 -2.047527 1.154224 0.540933 14 6 0 -1.252491 -0.780745 -0.093946 15 1 0 -2.047550 -1.154297 0.540791 16 1 0 -1.443971 -1.137443 -1.098378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087681 0.000000 3 H 1.083325 1.749590 0.000000 4 C 1.513622 2.138670 2.158178 0.000000 5 H 2.245482 2.889276 2.442024 1.073313 0.000000 6 C 2.433818 2.807796 3.330409 1.317801 2.096088 7 H 3.438394 3.811311 4.239475 2.096088 2.459841 8 C 2.756422 2.847131 3.825080 2.433817 3.438393 9 H 2.847112 2.511608 3.914512 2.807799 3.811319 10 H 3.825082 3.914528 4.882291 3.330408 4.239474 11 C 1.554533 2.168286 2.173902 2.510667 3.376138 12 H 2.151275 3.032718 2.402022 2.844752 3.482721 13 H 2.168622 2.418388 2.553082 3.436917 4.279589 14 C 2.592428 2.936573 3.514175 2.891549 3.903729 15 H 3.326622 3.412818 4.217732 3.854173 4.898311 16 H 3.301281 3.861497 4.108081 3.330150 4.210036 6 7 8 9 10 6 C 0.000000 7 H 1.073313 0.000000 8 C 1.513622 2.245483 0.000000 9 H 2.138678 2.889293 1.087682 0.000000 10 H 2.158178 2.442024 1.083325 1.749592 0.000000 11 C 2.891571 3.903757 2.592420 2.936515 3.514179 12 H 3.330262 4.210171 3.301337 3.861491 4.108160 13 H 3.854152 4.898298 3.326553 3.412668 4.217673 14 C 2.510647 3.376112 1.554530 2.168287 2.173901 15 H 3.436917 4.279568 2.168627 2.418436 2.553050 16 H 2.844665 3.482624 2.151268 3.032725 2.402050 11 12 13 14 15 11 C 0.000000 12 H 1.082951 0.000000 13 H 1.083767 1.746843 0.000000 14 C 1.561479 2.173715 2.186151 0.000000 15 H 2.186151 2.881497 2.308521 1.083767 0.000000 16 H 2.173716 2.274931 2.881554 1.082951 1.746845 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 -0.092723 -1.378305 0.380664 2 1 0 -0.081253 -1.255906 1.461376 3 1 0 -0.133045 -2.441276 0.175576 4 6 0 -1.293502 -0.660143 -0.196765 5 1 0 -2.109092 -1.231944 -0.596588 6 6 0 -1.294773 0.657657 -0.196745 7 1 0 -2.111464 1.227896 -0.596551 8 6 0 -0.095371 1.378115 0.380687 9 1 0 -0.083633 1.255701 1.461395 10 1 0 -0.137747 2.441013 0.175634 11 6 0 1.214284 -0.779568 -0.210793 12 1 0 1.314501 -1.136224 -1.228406 13 1 0 2.063859 -1.152242 0.349462 14 6 0 1.212758 0.781910 -0.210838 15 1 0 2.061651 1.156277 0.349322 16 1 0 1.312186 1.138705 -1.228480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6789590 4.5685016 2.6466649 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 237.3910321215 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= 1.96D-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) = -234.637147782 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 ********************************************************************** 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 -- -10.17609 -10.17608 -10.17432 -10.17415 -10.16849 Alpha occ. eigenvalues -- -10.16750 -0.82403 -0.73155 -0.72905 -0.61698 Alpha occ. eigenvalues -- -0.58644 -0.50006 -0.48992 -0.46786 -0.39594 Alpha occ. eigenvalues -- -0.39486 -0.39056 -0.37285 -0.37043 -0.31912 Alpha occ. eigenvalues -- -0.31209 -0.29668 -0.23684 Alpha virt. eigenvalues -- 0.03314 0.09288 0.11797 0.13565 0.14856 Alpha virt. eigenvalues -- 0.15566 0.17282 0.18660 0.20126 0.21277 Alpha virt. eigenvalues -- 0.21414 0.22901 0.24884 0.25189 0.31607 Alpha virt. eigenvalues -- 0.36154 0.41384 0.50372 0.51487 0.54571 Alpha virt. eigenvalues -- 0.56746 0.58431 0.62050 0.62659 0.62783 Alpha virt. eigenvalues -- 0.64091 0.65552 0.69726 0.71155 0.72040 Alpha virt. eigenvalues -- 0.78250 0.83733 0.85519 0.85664 0.86797 Alpha virt. eigenvalues -- 0.87284 0.88638 0.89777 0.93529 0.93826 Alpha virt. eigenvalues -- 0.95182 0.95583 0.99164 0.99765 1.12237 Alpha virt. eigenvalues -- 1.14381 1.19094 1.34895 1.37344 1.40486 Alpha virt. eigenvalues -- 1.50300 1.52603 1.62558 1.70553 1.72417 Alpha virt. eigenvalues -- 1.72977 1.84222 1.87691 1.90153 1.90754 Alpha virt. eigenvalues -- 1.92531 1.97941 2.01980 2.06953 2.13269 Alpha virt. eigenvalues -- 2.16072 2.19331 2.23759 2.30944 2.32402 Alpha virt. eigenvalues -- 2.39226 2.39607 2.45742 2.47113 2.53072 Alpha virt. eigenvalues -- 2.58540 2.63685 2.67261 2.74877 2.88060 Alpha virt. eigenvalues -- 2.99361 4.12839 4.20970 4.25239 4.40347 Alpha virt. eigenvalues -- 4.47643 4.64773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021579 0.370336 0.369808 0.389096 -0.053840 -0.046817 2 H 0.370336 0.599574 -0.038966 -0.034737 0.003972 -0.011977 3 H 0.369808 -0.038966 0.596893 -0.029788 -0.005650 0.005453 4 C 0.389096 -0.034737 -0.029788 4.862361 0.369509 0.705255 5 H -0.053840 0.003972 -0.005650 0.369509 0.609198 -0.045144 6 C -0.046817 -0.011977 0.005453 0.705255 -0.045144 4.862364 7 H 0.006756 -0.000180 -0.000160 -0.045144 -0.008985 0.369509 8 C -0.022078 0.003623 0.000392 -0.046819 0.006756 0.389095 9 H 0.003623 0.004474 -0.000106 -0.011977 -0.000180 -0.034735 10 H 0.000392 -0.000106 -0.000007 0.005453 -0.000160 -0.029788 11 C 0.376935 -0.039028 -0.031025 -0.038352 0.003618 -0.022704 12 H -0.037960 0.005886 -0.006255 -0.002546 0.000357 0.001695 13 H -0.032652 -0.005235 -0.000177 0.004591 -0.000167 0.000871 14 C -0.042590 -0.005449 0.004761 -0.022703 -0.000102 -0.038352 15 H 0.002091 0.000938 -0.000144 0.000871 0.000015 0.004591 16 H 0.002280 -0.000007 -0.000168 0.001695 -0.000016 -0.002546 7 8 9 10 11 12 1 C 0.006756 -0.022078 0.003623 0.000392 0.376935 -0.037960 2 H -0.000180 0.003623 0.004474 -0.000106 -0.039028 0.005886 3 H -0.000160 0.000392 -0.000106 -0.000007 -0.031025 -0.006255 4 C -0.045144 -0.046819 -0.011977 0.005453 -0.038352 -0.002546 5 H -0.008985 0.006756 -0.000180 -0.000160 0.003618 0.000357 6 C 0.369509 0.389095 -0.034735 -0.029788 -0.022704 0.001695 7 H 0.609197 -0.053840 0.003973 -0.005650 -0.000102 -0.000016 8 C -0.053840 5.021578 0.370334 0.369808 -0.042589 0.002280 9 H 0.003973 0.370334 0.599576 -0.038966 -0.005450 -0.000007 10 H -0.005650 0.369808 -0.038966 0.596893 0.004761 -0.000168 11 C -0.000102 -0.042589 -0.005450 0.004761 5.009476 0.378290 12 H -0.000016 0.002280 -0.000007 -0.000168 0.378290 0.597110 13 H 0.000015 0.002090 0.000939 -0.000144 0.365977 -0.038386 14 C 0.003618 0.376939 -0.039028 -0.031025 0.371078 -0.035037 15 H -0.000167 -0.032652 -0.005234 -0.000178 -0.034553 0.004774 16 H 0.000357 -0.037962 0.005886 -0.006254 -0.035037 -0.010425 13 14 15 16 1 C -0.032652 -0.042590 0.002091 0.002280 2 H -0.005235 -0.005449 0.000938 -0.000007 3 H -0.000177 0.004761 -0.000144 -0.000168 4 C 0.004591 -0.022703 0.000871 0.001695 5 H -0.000167 -0.000102 0.000015 -0.000016 6 C 0.000871 -0.038352 0.004591 -0.002546 7 H 0.000015 0.003618 -0.000167 0.000357 8 C 0.002090 0.376939 -0.032652 -0.037962 9 H 0.000939 -0.039028 -0.005234 0.005886 10 H -0.000144 -0.031025 -0.000178 -0.006254 11 C 0.365977 0.371078 -0.034553 -0.035037 12 H -0.038386 -0.035037 0.004774 -0.010425 13 H 0.609640 -0.034553 -0.009357 0.004775 14 C -0.034553 5.009476 0.365976 0.378290 15 H -0.009357 0.365976 0.609640 -0.038386 16 H 0.004775 0.378290 -0.038386 0.597111 Mulliken charges: 1 1 C -0.306957 2 H 0.146881 3 H 0.135140 4 C -0.106765 5 H 0.120818 6 C -0.106768 7 H 0.120819 8 C -0.306955 9 H 0.146880 10 H 0.135139 11 C -0.261295 12 H 0.140406 13 H 0.131775 14 C -0.261298 15 H 0.131775 16 H 0.140406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024937 4 C 0.014053 6 C 0.014051 8 C -0.024936 11 C 0.010885 14 C 0.010883 Electronic spatial extent (au): = 542.9654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2171 Y= 0.0002 Z= 0.0546 Tot= 0.2238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0931 YY= -36.7547 ZZ= -38.2291 XY= -0.0013 XZ= 0.8945 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4008 YY= 0.9376 ZZ= -0.5368 XY= -0.0013 XZ= 0.8945 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9331 YYY= -0.0053 ZZZ= 1.0931 XYY= -1.8627 XXY= 0.0028 XXZ= -1.7317 XZZ= 1.5103 YZZ= 0.0013 YYZ= -1.2246 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.9236 YYYY= -317.5495 ZZZZ= -88.8016 XXXY= -0.0047 XXXZ= 9.0675 YYYX= -0.0009 YYYZ= 0.0060 ZZZX= -1.5981 ZZZY= -0.0017 XXYY= -106.2170 XXZZ= -70.2441 YYZZ= -69.7585 XXYZ= 0.0051 YYXZ= 1.9761 ZZXY= -0.0005 N-N= 2.373910321215D+02 E-N=-1.017229837900D+03 KE= 2.324662947896D+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 -0.001739998 -0.007947098 -0.011591336 2 1 0.000501791 0.000294038 0.008195514 3 1 0.000330046 0.008151077 -0.000176638 4 6 -0.007704508 0.018451200 0.006455091 5 1 0.007809272 0.005594501 -0.004719908 6 6 -0.007703151 -0.018449790 0.006455721 7 1 0.007809261 -0.005594600 -0.004719898 8 6 -0.001738482 0.007945348 -0.011589097 9 1 0.000501127 -0.000293550 0.008195161 10 1 0.000330162 -0.008151217 -0.000176678 11 6 0.009540140 -0.008473924 0.005000386 12 1 -0.002373278 0.003252014 -0.007222738 13 1 -0.006362713 0.003648916 0.004057261 14 6 0.009534921 0.008473460 0.005003559 15 1 -0.006363041 -0.003649472 0.004056595 16 1 -0.002371548 -0.003250902 -0.007222995 ------------------------------------------------------------------- Cartesian Forces: Max 0.018451200 RMS 0.007120995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022485342 RMS 0.003866434 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00742 0.01274 0.01332 0.01879 Eigenvalues --- 0.02883 0.03122 0.03862 0.04687 0.04817 Eigenvalues --- 0.05209 0.05911 0.06003 0.07519 0.08229 Eigenvalues --- 0.08238 0.08865 0.08889 0.09652 0.11485 Eigenvalues --- 0.12255 0.15999 0.16000 0.18923 0.20197 Eigenvalues --- 0.21850 0.25613 0.25964 0.27171 0.29065 Eigenvalues --- 0.30580 0.35082 0.35082 0.35543 0.35543 Eigenvalues --- 0.35596 0.35596 0.35640 0.35640 0.36814 Eigenvalues --- 0.36814 0.59373 RFO step: Lambda=-3.56835401D-03 EMin= 2.92807803D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380162 RMS(Int)= 0.00029733 Iteration 2 RMS(Cart)= 0.00026337 RMS(Int)= 0.00009513 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05542 0.00812 0.00000 0.02292 0.02292 2.07834 R2 2.04719 0.00804 0.00000 0.02236 0.02236 2.06955 R3 2.86033 -0.00145 0.00000 -0.00232 -0.00231 2.85802 R4 2.93764 -0.00047 0.00000 -0.00379 -0.00380 2.93384 R5 2.02827 0.01070 0.00000 0.02879 0.02879 2.05706 R6 2.49028 0.02249 0.00000 0.03819 0.03821 2.52849 R7 2.02827 0.01070 0.00000 0.02879 0.02879 2.05706 R8 2.86033 -0.00144 0.00000 -0.00231 -0.00230 2.85803 R9 2.05542 0.00812 0.00000 0.02292 0.02292 2.07834 R10 2.04719 0.00804 0.00000 0.02236 0.02236 2.06955 R11 2.93764 -0.00046 0.00000 -0.00378 -0.00379 2.93385 R12 2.04648 0.00819 0.00000 0.02275 0.02275 2.06923 R13 2.04802 0.00830 0.00000 0.02313 0.02313 2.07115 R14 2.95077 0.00049 0.00000 -0.00379 -0.00381 2.94695 R15 2.04802 0.00830 0.00000 0.02313 0.02313 2.07115 R16 2.04648 0.00819 0.00000 0.02275 0.02275 2.06923 A1 1.87435 -0.00070 0.00000 -0.01452 -0.01454 1.85981 A2 1.91136 0.00024 0.00000 -0.00370 -0.00366 1.90770 A3 1.90268 -0.00108 0.00000 -0.00684 -0.00674 1.89594 A4 1.94314 -0.00024 0.00000 0.00512 0.00511 1.94825 A5 1.91472 0.00109 0.00000 0.00582 0.00574 1.92046 A6 1.91676 0.00064 0.00000 0.01321 0.01292 1.92968 A7 2.08537 0.00101 0.00000 -0.00208 -0.00195 2.08342 A8 2.06602 -0.00178 0.00000 0.00556 0.00523 2.07125 A9 2.13178 0.00076 0.00000 -0.00356 -0.00343 2.12834 A10 2.13178 0.00076 0.00000 -0.00357 -0.00344 2.12834 A11 2.06601 -0.00178 0.00000 0.00557 0.00524 2.07125 A12 2.08537 0.00101 0.00000 -0.00208 -0.00195 2.08342 A13 1.91137 0.00024 0.00000 -0.00370 -0.00366 1.90771 A14 1.94314 -0.00024 0.00000 0.00512 0.00510 1.94825 A15 1.91674 0.00064 0.00000 0.01321 0.01292 1.92966 A16 1.87435 -0.00070 0.00000 -0.01452 -0.01453 1.85982 A17 1.90269 -0.00108 0.00000 -0.00684 -0.00674 1.89594 A18 1.91472 0.00109 0.00000 0.00581 0.00574 1.92046 A19 1.88439 -0.00048 0.00000 -0.00170 -0.00164 1.88274 A20 1.90706 -0.00082 0.00000 -0.00170 -0.00172 1.90534 A21 1.96529 0.00221 0.00000 0.01304 0.01278 1.97807 A22 1.87546 -0.00027 0.00000 -0.01283 -0.01287 1.86259 A23 1.90647 -0.00034 0.00000 -0.00266 -0.00266 1.90381 A24 1.92266 -0.00041 0.00000 0.00449 0.00457 1.92723 A25 1.96529 0.00221 0.00000 0.01303 0.01278 1.97806 A26 1.90707 -0.00082 0.00000 -0.00169 -0.00171 1.90535 A27 1.88438 -0.00048 0.00000 -0.00170 -0.00165 1.88273 A28 1.92266 -0.00041 0.00000 0.00449 0.00458 1.92724 A29 1.90647 -0.00034 0.00000 -0.00267 -0.00267 1.90380 A30 1.87546 -0.00027 0.00000 -0.01282 -0.01286 1.86260 D1 -1.91089 0.00041 0.00000 0.02304 0.02300 -1.88788 D2 1.23757 0.00145 0.00000 0.03572 0.03567 1.27324 D3 0.15926 -0.00046 0.00000 0.00586 0.00583 0.16509 D4 -2.97547 0.00059 0.00000 0.01854 0.01850 -2.95697 D5 2.28345 0.00119 0.00000 0.02561 0.02564 2.30909 D6 -0.85128 0.00224 0.00000 0.03829 0.03831 -0.81297 D7 2.88213 -0.00072 0.00000 -0.03493 -0.03489 2.84724 D8 0.84747 0.00030 0.00000 -0.01784 -0.01783 0.82963 D9 -1.29495 -0.00010 0.00000 -0.03127 -0.03132 -1.32626 D10 0.83417 0.00013 0.00000 -0.01676 -0.01674 0.81743 D11 -1.20050 0.00115 0.00000 0.00033 0.00032 -1.20018 D12 2.94028 0.00075 0.00000 -0.01310 -0.01316 2.92711 D13 -1.30692 -0.00071 0.00000 -0.03566 -0.03574 -1.34266 D14 2.94160 0.00032 0.00000 -0.01857 -0.01869 2.92292 D15 0.79919 -0.00008 0.00000 -0.03200 -0.03217 0.76702 D16 3.13454 -0.00108 0.00000 -0.01303 -0.01301 3.12153 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 -3.13452 0.00108 0.00000 0.01303 0.01300 -3.12152 D20 -1.23756 -0.00145 0.00000 -0.03572 -0.03567 -1.27323 D21 2.97547 -0.00059 0.00000 -0.01855 -0.01851 2.95696 D22 0.85129 -0.00224 0.00000 -0.03829 -0.03832 0.81298 D23 1.91091 -0.00041 0.00000 -0.02304 -0.02300 1.88791 D24 -0.15924 0.00046 0.00000 -0.00586 -0.00583 -0.16508 D25 -2.28342 -0.00119 0.00000 -0.02561 -0.02564 -2.30906 D26 -0.79930 0.00008 0.00000 0.03201 0.03218 -0.76712 D27 -2.94172 -0.00032 0.00000 0.01857 0.01869 -2.92303 D28 1.30680 0.00071 0.00000 0.03565 0.03574 1.34254 D29 1.29484 0.00010 0.00000 0.03129 0.03133 1.32617 D30 -0.84758 -0.00030 0.00000 0.01784 0.01784 -0.82974 D31 -2.88225 0.00072 0.00000 0.03493 0.03489 -2.84736 D32 -2.94038 -0.00075 0.00000 0.01312 0.01318 -2.92720 D33 1.20039 -0.00115 0.00000 -0.00032 -0.00031 1.20008 D34 -0.83427 -0.00013 0.00000 0.01676 0.01673 -0.81754 D35 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D36 2.13372 0.00019 0.00000 0.01015 0.01021 2.14394 D37 -2.09331 -0.00058 0.00000 -0.00441 -0.00434 -2.09765 D38 2.09348 0.00058 0.00000 0.00442 0.00435 2.09782 D39 -2.05607 0.00077 0.00000 0.01457 0.01457 -2.04150 D40 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D41 -2.13356 -0.00019 0.00000 -0.01015 -0.01021 -2.14377 D42 0.00009 0.00000 0.00000 0.00001 0.00001 0.00009 D43 2.05624 -0.00077 0.00000 -0.01456 -0.01455 2.04169 Item Value Threshold Converged? Maximum Force 0.022485 0.000450 NO RMS Force 0.003866 0.000300 NO Maximum Displacement 0.087563 0.001800 NO RMS Displacement 0.023731 0.001200 NO Predicted change in Energy=-1.841920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101585 1.394699 0.360074 2 1 0 0.186254 1.302155 1.452710 3 1 0 0.119122 2.466399 0.135308 4 6 0 1.256060 0.669012 -0.294079 5 1 0 2.050409 1.244968 -0.765487 6 6 0 1.256068 -0.669008 -0.294057 7 1 0 2.050422 -1.244967 -0.765453 8 6 0 0.101588 -1.394693 0.360098 9 1 0 0.186220 -1.302119 1.452734 10 1 0 0.119142 -2.466398 0.135355 11 6 0 -1.252255 0.779724 -0.086305 12 1 0 -1.466440 1.137691 -1.098721 13 1 0 -2.051386 1.162132 0.558970 14 6 0 -1.252239 -0.779736 -0.086349 15 1 0 -2.051420 -1.162205 0.558828 16 1 0 -1.466314 -1.137643 -1.098809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099813 0.000000 3 H 1.095157 1.759408 0.000000 4 C 1.512398 2.143974 2.169700 0.000000 5 H 2.255487 2.898058 2.456256 1.088550 0.000000 6 C 2.453488 2.842742 3.362703 1.338020 2.125212 7 H 3.468806 3.857875 4.279664 2.125211 2.489935 8 C 2.789391 2.911006 3.867669 2.453493 3.468811 9 H 2.910995 2.604274 3.992723 2.842757 3.857895 10 H 3.867670 3.992733 4.932797 3.362706 4.279666 11 C 1.552524 2.170440 2.185100 2.519340 3.403723 12 H 2.157044 3.044380 2.408797 2.877346 3.534230 13 H 2.174610 2.413589 2.567432 3.451095 4.311121 14 C 2.600058 2.961797 3.530886 2.904064 3.932956 15 H 3.348536 3.446634 4.249399 3.875594 4.936932 16 H 3.316534 3.897929 4.126229 3.364954 4.260901 6 7 8 9 10 6 C 0.000000 7 H 1.088550 0.000000 8 C 1.512403 2.255490 0.000000 9 H 2.143987 2.898080 1.099812 0.000000 10 H 2.169702 2.456256 1.095157 1.759412 0.000000 11 C 2.904078 3.932975 2.600049 2.961743 3.530888 12 H 3.365070 4.261039 3.316600 3.897933 4.126315 13 H 3.875562 4.936907 3.348462 3.446480 4.249338 14 C 2.519327 3.403703 1.552525 2.170443 2.185101 15 H 3.451106 4.311111 2.174623 2.413644 2.567408 16 H 2.877257 3.534130 2.157035 3.044387 2.408822 11 12 13 14 15 11 C 0.000000 12 H 1.094990 0.000000 13 H 1.096004 1.758038 0.000000 14 C 1.559461 2.178832 2.196799 0.000000 15 H 2.196805 2.894684 2.324338 1.096004 0.000000 16 H 2.178826 2.275334 2.894738 1.094989 1.758043 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 1.394691 -0.092734 0.362786 2 1 0 1.302148 -0.079626 1.458619 3 1 0 2.466389 -0.130325 0.140480 4 6 0 0.668914 -1.300887 -0.185813 5 1 0 1.244807 -2.134152 -0.584509 6 6 0 -0.669106 -1.300792 -0.185792 7 1 0 -1.245128 -2.133974 -0.584476 8 6 0 -1.394700 -0.092524 0.362808 9 1 0 -1.302126 -0.079393 1.458638 10 1 0 -2.466408 -0.129968 0.140525 11 6 0 0.779816 1.215955 -0.202540 12 1 0 1.137793 1.338980 -1.230022 13 1 0 1.162288 2.069413 0.368904 14 6 0 -0.779645 1.216053 -0.202584 15 1 0 -1.162050 2.069610 0.368758 16 1 0 -1.137541 1.339018 -1.230101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6169599 4.5514405 2.6066624 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 236.0820091701 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= 2.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts3_irc_final_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707473 -0.000043 0.000044 -0.706740 Ang= -89.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638991796 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186543 -0.002959407 -0.002198148 2 1 0.000274636 0.000753273 0.000950011 3 1 0.000080791 0.000169959 0.000168591 4 6 -0.001264754 0.000470584 0.000287578 5 1 0.000379860 -0.000711928 0.000417270 6 6 -0.001265944 -0.000471993 0.000287836 7 1 0.000379808 0.000711782 0.000417484 8 6 -0.000186959 0.002960441 -0.002200386 9 1 0.000275035 -0.000753207 0.000950436 10 1 0.000080829 -0.000169581 0.000168982 11 6 0.001633551 -0.001693101 0.000711121 12 1 -0.000657746 0.000306080 -0.000219624 13 1 -0.000261005 0.000331788 -0.000115467 14 6 0.001637180 0.001693756 0.000709484 15 1 -0.000260484 -0.000331342 -0.000115568 16 1 -0.000658256 -0.000307103 -0.000219603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960441 RMS 0.001016260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742638 RMS 0.000489130 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-03 DEPred=-1.84D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1969D-01 Trust test= 1.00D+00 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00696 0.01265 0.01334 0.01872 Eigenvalues --- 0.02853 0.03039 0.03743 0.04508 0.04782 Eigenvalues --- 0.05147 0.05875 0.05887 0.07632 0.08377 Eigenvalues --- 0.08390 0.08979 0.09024 0.09795 0.11614 Eigenvalues --- 0.12334 0.15955 0.15995 0.19105 0.20323 Eigenvalues --- 0.21740 0.25359 0.26003 0.27117 0.29162 Eigenvalues --- 0.29877 0.34551 0.35082 0.35543 0.35557 Eigenvalues --- 0.35596 0.35598 0.35640 0.35742 0.36814 Eigenvalues --- 0.37728 0.62529 RFO step: Lambda=-1.94777876D-04 EMin= 2.88063647D-03 Quartic linear search produced a step of 0.05284. Iteration 1 RMS(Cart)= 0.01364740 RMS(Int)= 0.00011532 Iteration 2 RMS(Cart)= 0.00012212 RMS(Int)= 0.00002319 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07834 0.00090 0.00121 0.00241 0.00362 2.08197 R2 2.06955 0.00013 0.00118 0.00011 0.00129 2.07083 R3 2.85802 -0.00163 -0.00012 -0.00543 -0.00555 2.85247 R4 2.93384 -0.00100 -0.00020 -0.00388 -0.00408 2.92976 R5 2.05706 -0.00028 0.00152 -0.00117 0.00035 2.05741 R6 2.52849 -0.00159 0.00202 -0.00311 -0.00108 2.52741 R7 2.05706 -0.00028 0.00152 -0.00117 0.00035 2.05741 R8 2.85803 -0.00163 -0.00012 -0.00544 -0.00556 2.85247 R9 2.07834 0.00090 0.00121 0.00241 0.00362 2.08197 R10 2.06955 0.00013 0.00118 0.00011 0.00129 2.07083 R11 2.93385 -0.00101 -0.00020 -0.00389 -0.00409 2.92976 R12 2.06923 0.00043 0.00120 0.00098 0.00219 2.07142 R13 2.07115 0.00024 0.00122 0.00041 0.00163 2.07278 R14 2.94695 -0.00174 -0.00020 -0.00697 -0.00717 2.93978 R15 2.07115 0.00024 0.00122 0.00041 0.00163 2.07278 R16 2.06923 0.00043 0.00120 0.00098 0.00219 2.07142 A1 1.85981 -0.00024 -0.00077 -0.00671 -0.00749 1.85232 A2 1.90770 -0.00020 -0.00019 0.00088 0.00066 1.90836 A3 1.89594 0.00003 -0.00036 0.00277 0.00241 1.89834 A4 1.94825 -0.00025 0.00027 -0.00306 -0.00278 1.94547 A5 1.92046 -0.00008 0.00030 -0.00157 -0.00125 1.91922 A6 1.92968 0.00071 0.00068 0.00735 0.00796 1.93764 A7 2.08342 0.00080 -0.00010 0.00370 0.00360 2.08702 A8 2.07125 -0.00022 0.00028 0.00189 0.00208 2.07333 A9 2.12834 -0.00058 -0.00018 -0.00534 -0.00552 2.12282 A10 2.12834 -0.00058 -0.00018 -0.00534 -0.00552 2.12282 A11 2.07125 -0.00022 0.00028 0.00189 0.00208 2.07333 A12 2.08342 0.00080 -0.00010 0.00370 0.00360 2.08702 A13 1.90771 -0.00020 -0.00019 0.00088 0.00066 1.90837 A14 1.94825 -0.00025 0.00027 -0.00306 -0.00278 1.94547 A15 1.92966 0.00071 0.00068 0.00735 0.00796 1.93762 A16 1.85982 -0.00024 -0.00077 -0.00671 -0.00749 1.85233 A17 1.89594 0.00003 -0.00036 0.00277 0.00241 1.89835 A18 1.92046 -0.00008 0.00030 -0.00156 -0.00124 1.91922 A19 1.88274 0.00033 -0.00009 0.00312 0.00305 1.88579 A20 1.90534 -0.00001 -0.00009 -0.00142 -0.00150 1.90384 A21 1.97807 -0.00032 0.00068 0.00207 0.00268 1.98075 A22 1.86259 -0.00031 -0.00068 -0.00542 -0.00611 1.85648 A23 1.90381 0.00001 -0.00014 0.00064 0.00050 1.90431 A24 1.92723 0.00029 0.00024 0.00060 0.00087 1.92810 A25 1.97806 -0.00032 0.00068 0.00208 0.00268 1.98075 A26 1.90535 -0.00001 -0.00009 -0.00143 -0.00150 1.90385 A27 1.88273 0.00033 -0.00009 0.00313 0.00305 1.88578 A28 1.92724 0.00029 0.00024 0.00059 0.00086 1.92810 A29 1.90380 0.00001 -0.00014 0.00065 0.00051 1.90431 A30 1.86260 -0.00031 -0.00068 -0.00543 -0.00612 1.85648 D1 -1.88788 0.00057 0.00122 0.03619 0.03742 -1.85047 D2 1.27324 0.00042 0.00188 0.02178 0.02365 1.29689 D3 0.16509 0.00000 0.00031 0.02662 0.02695 0.19204 D4 -2.95697 -0.00016 0.00098 0.01221 0.01319 -2.94379 D5 2.30909 0.00023 0.00135 0.02770 0.02908 2.33817 D6 -0.81297 0.00007 0.00202 0.01329 0.01531 -0.79766 D7 2.84724 -0.00032 -0.00184 -0.02382 -0.02566 2.82158 D8 0.82963 -0.00013 -0.00094 -0.01835 -0.01930 0.81033 D9 -1.32626 -0.00029 -0.00165 -0.01953 -0.02119 -1.34745 D10 0.81743 0.00000 -0.00088 -0.01648 -0.01736 0.80007 D11 -1.20018 0.00018 0.00002 -0.01101 -0.01100 -1.21117 D12 2.92711 0.00003 -0.00070 -0.01218 -0.01288 2.91423 D13 -1.34266 -0.00012 -0.00189 -0.01656 -0.01845 -1.36111 D14 2.92292 0.00007 -0.00099 -0.01109 -0.01209 2.91083 D15 0.76702 -0.00008 -0.00170 -0.01227 -0.01397 0.75305 D16 3.12153 0.00018 -0.00069 0.01491 0.01417 3.13570 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.12152 -0.00018 0.00069 -0.01491 -0.01417 -3.13569 D20 -1.27323 -0.00042 -0.00188 -0.02178 -0.02365 -1.29688 D21 2.95696 0.00016 -0.00098 -0.01220 -0.01318 2.94379 D22 0.81298 -0.00007 -0.00202 -0.01329 -0.01531 0.79767 D23 1.88791 -0.00057 -0.00122 -0.03619 -0.03742 1.85050 D24 -0.16508 0.00000 -0.00031 -0.02662 -0.02695 -0.19203 D25 -2.30906 -0.00023 -0.00135 -0.02770 -0.02908 -2.33814 D26 -0.76712 0.00008 0.00170 0.01225 0.01396 -0.75316 D27 -2.92303 -0.00007 0.00099 0.01109 0.01209 -2.91094 D28 1.34254 0.00012 0.00189 0.01656 0.01845 1.36099 D29 1.32617 0.00028 0.00166 0.01951 0.02117 1.34734 D30 -0.82974 0.00013 0.00094 0.01835 0.01930 -0.81044 D31 -2.84736 0.00032 0.00184 0.02382 0.02567 -2.82169 D32 -2.92720 -0.00003 0.00070 0.01216 0.01286 -2.91433 D33 1.20008 -0.00018 -0.00002 0.01101 0.01099 1.21107 D34 -0.81754 0.00000 0.00088 0.01648 0.01736 -0.80018 D35 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D36 2.14394 -0.00002 0.00054 0.00009 0.00063 2.14456 D37 -2.09765 -0.00022 -0.00023 -0.00577 -0.00599 -2.10364 D38 2.09782 0.00022 0.00023 0.00577 0.00599 2.10381 D39 -2.04150 0.00020 0.00077 0.00585 0.00661 -2.03489 D40 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D41 -2.14377 0.00002 -0.00054 -0.00008 -0.00063 -2.14440 D42 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D43 2.04169 -0.00020 -0.00077 -0.00586 -0.00662 2.03507 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.044616 0.001800 NO RMS Displacement 0.013625 0.001200 NO Predicted change in Energy=-9.951022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100436 1.395759 0.350103 2 1 0 0.187532 1.325091 1.446108 3 1 0 0.117103 2.465220 0.111698 4 6 0 1.257400 0.668723 -0.291243 5 1 0 2.065516 1.239666 -0.745467 6 6 0 1.257407 -0.668723 -0.291224 7 1 0 2.065528 -1.239672 -0.745433 8 6 0 0.100440 -1.395751 0.350123 9 1 0 0.187502 -1.325047 1.446128 10 1 0 0.117122 -2.465219 0.111749 11 6 0 -1.253729 0.777828 -0.083520 12 1 0 -1.482849 1.136695 -1.093596 13 1 0 -2.048068 1.161423 0.568398 14 6 0 -1.253707 -0.777837 -0.083571 15 1 0 -2.048093 -1.161494 0.568253 16 1 0 -1.482723 -1.136649 -1.093691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101729 0.000000 3 H 1.095838 1.756560 0.000000 4 C 1.509461 2.143320 2.165650 0.000000 5 H 2.255256 2.887407 2.456222 1.088736 0.000000 6 C 2.451932 2.852762 3.359203 1.337447 2.121633 7 H 3.465152 3.861053 4.272851 2.121634 2.479338 8 C 2.791510 2.934579 3.868362 2.451930 3.465150 9 H 2.934559 2.650139 4.018929 2.852764 3.861060 10 H 3.868364 4.018945 4.930439 3.359200 4.272848 11 C 1.550364 2.171749 2.182792 2.522066 3.415970 12 H 2.158280 3.045614 2.403656 2.893395 3.566889 13 H 2.172242 2.407295 2.568351 3.450776 4.319020 14 C 2.597363 2.973113 3.526283 2.905396 3.940263 15 H 3.347134 3.457131 4.248479 3.874882 4.940973 16 H 3.317232 3.911585 4.121392 3.378101 4.284640 6 7 8 9 10 6 C 0.000000 7 H 1.088736 0.000000 8 C 1.509460 2.255255 0.000000 9 H 2.143327 2.887423 1.101729 0.000000 10 H 2.165648 2.456219 1.095838 1.756563 0.000000 11 C 2.905418 3.940291 2.597357 2.973055 3.526289 12 H 3.378216 4.284777 3.317290 3.911579 4.121474 13 H 3.874861 4.940959 3.347069 3.456981 4.248424 14 C 2.522047 3.415944 1.550362 2.171751 2.182791 15 H 3.450776 4.318999 2.172245 2.407342 2.568317 16 H 2.893306 3.566789 2.158272 3.045624 2.403682 11 12 13 14 15 11 C 0.000000 12 H 1.096146 0.000000 13 H 1.096867 1.755651 0.000000 14 C 1.555666 2.176716 2.194722 0.000000 15 H 2.194720 2.891871 2.322917 1.096866 0.000000 16 H 2.176720 2.273345 2.891936 1.096146 1.755653 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 1.395710 -0.093757 0.353596 2 1 0 1.325049 -0.084175 1.453015 3 1 0 2.465152 -0.131867 0.117577 4 6 0 0.668043 -1.302221 -0.183606 5 1 0 1.238544 -2.147422 -0.565064 6 6 0 -0.669404 -1.301528 -0.183584 7 1 0 -1.240794 -2.146136 -0.565027 8 6 0 -1.395799 -0.092301 0.353620 9 1 0 -1.325089 -0.082758 1.453036 10 1 0 -2.465287 -0.129307 0.117635 11 6 0 0.778464 1.217389 -0.197339 12 1 0 1.137402 1.356681 -1.223641 13 1 0 1.162503 2.065739 0.382259 14 6 0 -0.777202 1.218176 -0.197386 15 1 0 -1.160414 2.066965 0.382115 16 1 0 -1.135942 1.357735 -1.223722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6280461 4.5503902 2.6010271 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 236.1327910746 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= 2.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts3_irc_final_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000680 0.000000 0.000224 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639122124 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160362 -0.000312730 -0.000428650 2 1 0.000167597 0.000220092 -0.000097729 3 1 -0.000081404 -0.000061998 0.000039936 4 6 -0.000077051 -0.000114367 -0.000069693 5 1 -0.000105587 -0.000307844 0.000334870 6 6 -0.000077628 0.000113715 -0.000069593 7 1 -0.000105477 0.000308032 0.000334796 8 6 -0.000160428 0.000313426 -0.000429708 9 1 0.000167265 -0.000220056 -0.000097401 10 1 -0.000081756 0.000062043 0.000040129 11 6 0.000075115 0.000003985 0.000188013 12 1 0.000001859 0.000028336 0.000234537 13 1 0.000179710 0.000039151 -0.000201047 14 6 0.000076927 -0.000003873 0.000188061 15 1 0.000179379 -0.000039422 -0.000201102 16 1 0.000001843 -0.000028490 0.000234579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429708 RMS 0.000184745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505411 RMS 0.000137654 Search for a local minimum. Step number 3 out of a maximum of 99 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= -1.30D-04 DEPred=-9.95D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6263D-01 Trust test= 1.31D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00286 0.00465 0.01257 0.01278 0.01861 Eigenvalues --- 0.02839 0.02986 0.03708 0.04314 0.04768 Eigenvalues --- 0.05127 0.05839 0.06013 0.07679 0.08424 Eigenvalues --- 0.08428 0.09023 0.09108 0.09828 0.11674 Eigenvalues --- 0.12415 0.15968 0.16000 0.19162 0.20389 Eigenvalues --- 0.22034 0.25984 0.26010 0.26959 0.29191 Eigenvalues --- 0.30527 0.35082 0.35126 0.35543 0.35578 Eigenvalues --- 0.35596 0.35640 0.35702 0.36109 0.36814 Eigenvalues --- 0.38505 0.62322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.03301076D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44145 -0.44145 Iteration 1 RMS(Cart)= 0.01137451 RMS(Int)= 0.00007052 Iteration 2 RMS(Cart)= 0.00008119 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08197 -0.00010 0.00160 -0.00114 0.00045 2.08242 R2 2.07083 -0.00007 0.00057 -0.00029 0.00028 2.07111 R3 2.85247 -0.00029 -0.00245 0.00045 -0.00200 2.85047 R4 2.92976 -0.00031 -0.00180 -0.00046 -0.00227 2.92750 R5 2.05741 -0.00038 0.00016 -0.00106 -0.00091 2.05651 R6 2.52741 -0.00051 -0.00048 -0.00006 -0.00053 2.52688 R7 2.05741 -0.00038 0.00016 -0.00106 -0.00091 2.05651 R8 2.85247 -0.00029 -0.00246 0.00045 -0.00200 2.85046 R9 2.08197 -0.00010 0.00160 -0.00114 0.00046 2.08242 R10 2.07083 -0.00007 0.00057 -0.00029 0.00028 2.07111 R11 2.92976 -0.00032 -0.00180 -0.00047 -0.00227 2.92748 R12 2.07142 -0.00021 0.00096 -0.00112 -0.00015 2.07126 R13 2.07278 -0.00024 0.00072 -0.00105 -0.00033 2.07245 R14 2.93978 0.00000 -0.00317 0.00208 -0.00109 2.93869 R15 2.07278 -0.00024 0.00072 -0.00105 -0.00033 2.07245 R16 2.07142 -0.00021 0.00097 -0.00112 -0.00015 2.07126 A1 1.85232 -0.00007 -0.00331 -0.00027 -0.00358 1.84874 A2 1.90836 -0.00014 0.00029 -0.00182 -0.00154 1.90682 A3 1.89834 0.00008 0.00106 0.00058 0.00164 1.89999 A4 1.94547 0.00007 -0.00123 0.00094 -0.00027 1.94520 A5 1.91922 -0.00003 -0.00055 -0.00082 -0.00134 1.91787 A6 1.93764 0.00009 0.00351 0.00129 0.00474 1.94237 A7 2.08702 0.00010 0.00159 -0.00162 -0.00003 2.08699 A8 2.07333 0.00006 0.00092 0.00271 0.00355 2.07688 A9 2.12282 -0.00017 -0.00244 -0.00107 -0.00351 2.11931 A10 2.12282 -0.00017 -0.00244 -0.00108 -0.00351 2.11931 A11 2.07333 0.00006 0.00092 0.00271 0.00355 2.07688 A12 2.08702 0.00010 0.00159 -0.00162 -0.00003 2.08699 A13 1.90837 -0.00014 0.00029 -0.00181 -0.00153 1.90684 A14 1.94547 0.00007 -0.00123 0.00094 -0.00027 1.94520 A15 1.93762 0.00009 0.00351 0.00129 0.00473 1.94235 A16 1.85233 -0.00007 -0.00331 -0.00027 -0.00358 1.84874 A17 1.89835 0.00008 0.00106 0.00058 0.00164 1.89999 A18 1.91922 -0.00003 -0.00055 -0.00082 -0.00135 1.91787 A19 1.88579 -0.00001 0.00135 -0.00233 -0.00097 1.88482 A20 1.90384 -0.00004 -0.00066 -0.00051 -0.00115 1.90269 A21 1.98075 -0.00004 0.00118 0.00228 0.00338 1.98413 A22 1.85648 -0.00006 -0.00270 -0.00025 -0.00295 1.85352 A23 1.90431 0.00001 0.00022 -0.00046 -0.00023 1.90408 A24 1.92810 0.00013 0.00038 0.00104 0.00145 1.92955 A25 1.98075 -0.00004 0.00118 0.00228 0.00339 1.98413 A26 1.90385 -0.00004 -0.00066 -0.00051 -0.00116 1.90269 A27 1.88578 -0.00001 0.00135 -0.00233 -0.00097 1.88482 A28 1.92810 0.00013 0.00038 0.00104 0.00145 1.92954 A29 1.90431 0.00001 0.00023 -0.00047 -0.00023 1.90408 A30 1.85648 -0.00006 -0.00270 -0.00025 -0.00296 1.85352 D1 -1.85047 0.00020 0.01652 0.01115 0.02767 -1.82279 D2 1.29689 0.00017 0.01044 0.00831 0.01874 1.31563 D3 0.19204 0.00007 0.01190 0.01025 0.02217 0.21421 D4 -2.94379 0.00004 0.00582 0.00741 0.01323 -2.93055 D5 2.33817 0.00013 0.01284 0.01079 0.02365 2.36182 D6 -0.79766 0.00010 0.00676 0.00795 0.01471 -0.78295 D7 2.82158 -0.00006 -0.01133 -0.00591 -0.01724 2.80434 D8 0.81033 0.00004 -0.00852 -0.00411 -0.01264 0.79769 D9 -1.34745 -0.00008 -0.00935 -0.00668 -0.01604 -1.36349 D10 0.80007 -0.00001 -0.00766 -0.00547 -0.01313 0.78694 D11 -1.21117 0.00009 -0.00485 -0.00366 -0.00853 -1.21970 D12 2.91423 -0.00003 -0.00569 -0.00624 -0.01193 2.90230 D13 -1.36111 -0.00013 -0.00814 -0.00699 -0.01513 -1.37624 D14 2.91083 -0.00003 -0.00534 -0.00518 -0.01053 2.90030 D15 0.75305 -0.00014 -0.00617 -0.00775 -0.01393 0.73912 D16 3.13570 0.00003 0.00626 0.00290 0.00912 -3.13836 D17 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13569 -0.00003 -0.00626 -0.00290 -0.00912 3.13838 D20 -1.29688 -0.00017 -0.01044 -0.00830 -0.01873 -1.31561 D21 2.94379 -0.00004 -0.00582 -0.00741 -0.01323 2.93056 D22 0.79767 -0.00010 -0.00676 -0.00795 -0.01471 0.78296 D23 1.85050 -0.00020 -0.01652 -0.01114 -0.02766 1.82283 D24 -0.19203 -0.00007 -0.01190 -0.01025 -0.02216 -0.21419 D25 -2.33814 -0.00013 -0.01284 -0.01079 -0.02364 -2.36178 D26 -0.75316 0.00014 0.00616 0.00773 0.01389 -0.73927 D27 -2.91094 0.00003 0.00534 0.00515 0.01049 -2.90045 D28 1.36099 0.00013 0.00815 0.00696 0.01510 1.37609 D29 1.34734 0.00008 0.00935 0.00665 0.01600 1.36334 D30 -0.81044 -0.00004 0.00852 0.00408 0.01260 -0.79784 D31 -2.82169 0.00006 0.01133 0.00588 0.01721 -2.80448 D32 -2.91433 0.00002 0.00568 0.00621 0.01189 -2.90244 D33 1.21107 -0.00009 0.00485 0.00363 0.00849 1.21956 D34 -0.80018 0.00001 0.00766 0.00544 0.01310 -0.78708 D35 0.00008 0.00000 0.00000 0.00002 0.00002 0.00011 D36 2.14456 0.00002 0.00028 0.00180 0.00208 2.14664 D37 -2.10364 0.00003 -0.00264 0.00182 -0.00081 -2.10445 D38 2.10381 -0.00003 0.00264 -0.00178 0.00086 2.10467 D39 -2.03489 -0.00001 0.00292 0.00000 0.00291 -2.03198 D40 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D41 -2.14440 -0.00002 -0.00028 -0.00175 -0.00203 -2.14643 D42 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D43 2.03507 0.00001 -0.00292 0.00005 -0.00287 2.03220 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.040052 0.001800 NO RMS Displacement 0.011362 0.001200 NO Predicted change in Energy=-2.526158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099293 1.399798 0.342243 2 1 0 0.189220 1.346286 1.439232 3 1 0 0.113985 2.466496 0.090996 4 6 0 1.258302 0.668580 -0.288074 5 1 0 2.075501 1.236016 -0.729104 6 6 0 1.258310 -0.668586 -0.288051 7 1 0 2.075513 -1.236029 -0.729061 8 6 0 0.099295 -1.399788 0.342267 9 1 0 0.189174 -1.346225 1.439259 10 1 0 0.113999 -2.466495 0.091065 11 6 0 -1.255061 0.777541 -0.080170 12 1 0 -1.492664 1.136150 -1.088288 13 1 0 -2.045239 1.162553 0.575664 14 6 0 -1.255033 -0.777550 -0.080235 15 1 0 -2.045269 -1.162643 0.575481 16 1 0 -1.492509 -1.136091 -1.088408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101969 0.000000 3 H 1.095986 1.754500 0.000000 4 C 1.508404 2.141451 2.164639 0.000000 5 H 2.253887 2.876090 2.456459 1.088257 0.000000 6 C 2.453325 2.861148 3.358853 1.337166 2.118923 7 H 3.464206 3.863670 4.269517 2.118924 2.472045 8 C 2.799586 2.958435 3.874468 2.453319 3.464201 9 H 2.958406 2.692511 4.044788 2.861146 3.863676 10 H 3.874472 4.044813 4.932992 3.358850 4.269515 11 C 1.549165 2.172096 2.180861 2.524300 3.424026 12 H 2.156445 3.043230 2.396217 2.902892 3.587588 13 H 2.170204 2.402564 2.568544 3.450136 4.322998 14 C 2.598755 2.984179 3.525246 2.907119 3.945621 15 H 3.349575 3.468967 4.250618 3.874621 4.943304 16 H 3.318332 3.921654 4.117092 3.385902 4.299614 6 7 8 9 10 6 C 0.000000 7 H 1.088257 0.000000 8 C 1.508401 2.253886 0.000000 9 H 2.141458 2.876114 1.101970 0.000000 10 H 2.164638 2.456460 1.095985 1.754503 0.000000 11 C 2.907151 3.945662 2.598748 2.984101 3.525254 12 H 3.386046 4.299786 3.318403 3.921639 4.117195 13 H 3.874598 4.943289 3.349491 3.468770 4.250546 14 C 2.524272 3.423991 1.549158 2.172093 2.180855 15 H 3.450133 4.322969 2.170203 2.402613 2.568488 16 H 2.902781 3.587464 2.156433 3.043240 2.396247 11 12 13 14 15 11 C 0.000000 12 H 1.096065 0.000000 13 H 1.096692 1.753503 0.000000 14 C 1.555090 2.175979 2.195138 0.000000 15 H 2.195135 2.891011 2.325196 1.096692 0.000000 16 H 2.175985 2.272241 2.891092 1.096065 1.753503 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 1.399746 -0.093988 0.345905 2 1 0 1.346239 -0.088108 1.446559 3 1 0 2.466423 -0.131085 0.096887 4 6 0 0.667844 -1.303027 -0.181189 5 1 0 1.234797 -2.155816 -0.549452 6 6 0 -0.669322 -1.302277 -0.181162 7 1 0 -1.237247 -2.154428 -0.549404 8 6 0 -1.399839 -0.092406 0.345935 9 1 0 -1.346271 -0.086539 1.446586 10 1 0 -2.466568 -0.128306 0.096967 11 6 0 0.778229 1.218833 -0.192731 12 1 0 1.136920 1.367628 -1.217699 13 1 0 1.163720 2.062853 0.391871 14 6 0 -0.776861 1.219677 -0.192791 15 1 0 -1.161476 2.064181 0.391690 16 1 0 -1.135320 1.368746 -1.217800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6247417 4.5521812 2.5928551 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 236.0824689162 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= 2.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts3_irc_final_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000472 0.000000 0.000021 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639150710 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035204 0.000282627 0.000351916 2 1 0.000093379 0.000000049 -0.000142183 3 1 -0.000032144 -0.000086104 -0.000100763 4 6 0.000102414 -0.000365709 -0.000124298 5 1 -0.000010436 0.000044850 0.000083262 6 6 0.000102558 0.000365794 -0.000124532 7 1 -0.000010431 -0.000044765 0.000083149 8 6 -0.000035282 -0.000282763 0.000352682 9 1 0.000093285 -0.000000002 -0.000142288 10 1 -0.000032215 0.000085965 -0.000100786 11 6 -0.000274653 0.000247091 -0.000095630 12 1 0.000074804 -0.000122824 0.000041401 13 1 0.000082085 -0.000122730 -0.000013769 14 6 -0.000275007 -0.000247222 -0.000095395 15 1 0.000081719 0.000122697 -0.000013967 16 1 0.000075130 0.000123045 0.000041202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365794 RMS 0.000159654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175010 RMS 0.000062361 Search for a local minimum. Step number 4 out of a maximum of 99 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= -2.86D-05 DEPred=-2.53D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 8.4853D-01 2.8107D-01 Trust test= 1.13D+00 RLast= 9.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00285 0.00359 0.01251 0.01252 0.01855 Eigenvalues --- 0.02831 0.02946 0.03678 0.04535 0.04759 Eigenvalues --- 0.05112 0.05820 0.06120 0.07720 0.08468 Eigenvalues --- 0.08632 0.09014 0.09157 0.09830 0.11713 Eigenvalues --- 0.12455 0.16000 0.16269 0.19235 0.20448 Eigenvalues --- 0.22173 0.26024 0.26125 0.27377 0.29224 Eigenvalues --- 0.31496 0.34803 0.35082 0.35543 0.35547 Eigenvalues --- 0.35595 0.35596 0.35640 0.35760 0.36814 Eigenvalues --- 0.37453 0.62178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.47489199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25472 -0.30816 0.05345 Iteration 1 RMS(Cart)= 0.00368003 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08242 -0.00013 -0.00008 -0.00020 -0.00028 2.08214 R2 2.07111 -0.00006 0.00000 -0.00012 -0.00012 2.07099 R3 2.85047 0.00016 -0.00021 0.00048 0.00027 2.85074 R4 2.92750 0.00014 -0.00036 0.00067 0.00031 2.92781 R5 2.05651 -0.00002 -0.00025 0.00016 -0.00009 2.05642 R6 2.52688 -0.00018 -0.00008 -0.00032 -0.00040 2.52648 R7 2.05651 -0.00002 -0.00025 0.00016 -0.00009 2.05642 R8 2.85046 0.00016 -0.00021 0.00048 0.00027 2.85073 R9 2.08242 -0.00013 -0.00008 -0.00020 -0.00028 2.08214 R10 2.07111 -0.00006 0.00000 -0.00012 -0.00012 2.07099 R11 2.92748 0.00014 -0.00036 0.00067 0.00031 2.92780 R12 2.07126 -0.00010 -0.00016 -0.00008 -0.00024 2.07102 R13 2.07245 -0.00011 -0.00017 -0.00015 -0.00032 2.07212 R14 2.93869 0.00005 0.00011 -0.00022 -0.00011 2.93858 R15 2.07245 -0.00011 -0.00017 -0.00015 -0.00032 2.07212 R16 2.07126 -0.00010 -0.00016 -0.00008 -0.00024 2.07102 A1 1.84874 0.00003 -0.00051 0.00067 0.00016 1.84889 A2 1.90682 -0.00005 -0.00043 -0.00022 -0.00064 1.90618 A3 1.89999 0.00009 0.00029 0.00116 0.00145 1.90143 A4 1.94520 0.00002 0.00008 -0.00085 -0.00077 1.94442 A5 1.91787 -0.00002 -0.00028 -0.00076 -0.00103 1.91684 A6 1.94237 -0.00005 0.00078 0.00008 0.00086 1.94323 A7 2.08699 -0.00009 -0.00020 -0.00063 -0.00083 2.08616 A8 2.07688 0.00005 0.00079 0.00046 0.00125 2.07813 A9 2.11931 0.00004 -0.00060 0.00017 -0.00043 2.11888 A10 2.11931 0.00004 -0.00060 0.00017 -0.00043 2.11888 A11 2.07688 0.00005 0.00079 0.00046 0.00124 2.07813 A12 2.08699 -0.00009 -0.00020 -0.00063 -0.00083 2.08616 A13 1.90684 -0.00005 -0.00043 -0.00022 -0.00064 1.90620 A14 1.94520 0.00002 0.00008 -0.00086 -0.00077 1.94443 A15 1.94235 -0.00005 0.00078 0.00008 0.00085 1.94321 A16 1.84874 0.00003 -0.00051 0.00067 0.00016 1.84890 A17 1.89999 0.00009 0.00029 0.00116 0.00145 1.90144 A18 1.91787 -0.00002 -0.00028 -0.00076 -0.00103 1.91684 A19 1.88482 0.00001 -0.00041 0.00028 -0.00012 1.88470 A20 1.90269 0.00003 -0.00021 0.00040 0.00019 1.90287 A21 1.98413 0.00001 0.00072 0.00040 0.00111 1.98524 A22 1.85352 0.00005 -0.00043 0.00095 0.00052 1.85405 A23 1.90408 -0.00006 -0.00009 -0.00112 -0.00120 1.90287 A24 1.92955 -0.00004 0.00032 -0.00084 -0.00051 1.92903 A25 1.98413 0.00001 0.00072 0.00039 0.00110 1.98524 A26 1.90269 0.00003 -0.00021 0.00040 0.00019 1.90288 A27 1.88482 0.00001 -0.00041 0.00028 -0.00013 1.88469 A28 1.92954 -0.00004 0.00032 -0.00084 -0.00051 1.92903 A29 1.90408 -0.00006 -0.00009 -0.00112 -0.00121 1.90288 A30 1.85352 0.00005 -0.00043 0.00095 0.00052 1.85405 D1 -1.82279 0.00005 0.00505 0.00398 0.00903 -1.81377 D2 1.31563 0.00005 0.00351 0.00259 0.00609 1.32172 D3 0.21421 0.00006 0.00421 0.00416 0.00837 0.22258 D4 -2.93055 0.00006 0.00267 0.00277 0.00544 -2.92512 D5 2.36182 0.00001 0.00447 0.00263 0.00710 2.36892 D6 -0.78295 0.00001 0.00293 0.00124 0.00417 -0.77878 D7 2.80434 0.00008 -0.00302 -0.00079 -0.00381 2.80053 D8 0.79769 0.00000 -0.00219 -0.00227 -0.00445 0.79324 D9 -1.36349 0.00002 -0.00295 -0.00176 -0.00471 -1.36820 D10 0.78694 0.00001 -0.00242 -0.00183 -0.00424 0.78270 D11 -1.21970 -0.00007 -0.00158 -0.00331 -0.00489 -1.22459 D12 2.90230 -0.00005 -0.00235 -0.00280 -0.00515 2.89715 D13 -1.37624 0.00003 -0.00287 -0.00025 -0.00312 -1.37936 D14 2.90030 -0.00005 -0.00204 -0.00173 -0.00377 2.89653 D15 0.73912 -0.00003 -0.00280 -0.00122 -0.00402 0.73509 D16 -3.13836 0.00000 0.00157 0.00142 0.00299 -3.13537 D17 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13838 0.00000 -0.00156 -0.00142 -0.00298 3.13540 D20 -1.31561 -0.00005 -0.00351 -0.00258 -0.00609 -1.32170 D21 2.93056 -0.00006 -0.00267 -0.00277 -0.00544 2.92512 D22 0.78296 -0.00001 -0.00293 -0.00123 -0.00416 0.77880 D23 1.82283 -0.00005 -0.00505 -0.00397 -0.00901 1.81382 D24 -0.21419 -0.00006 -0.00420 -0.00416 -0.00836 -0.22255 D25 -2.36178 -0.00001 -0.00447 -0.00262 -0.00709 -2.36887 D26 -0.73927 0.00003 0.00279 0.00119 0.00399 -0.73528 D27 -2.90045 0.00005 0.00203 0.00170 0.00373 -2.89673 D28 1.37609 -0.00003 0.00286 0.00022 0.00308 1.37917 D29 1.36334 -0.00002 0.00294 0.00173 0.00467 1.36801 D30 -0.79784 0.00000 0.00218 0.00223 0.00441 -0.79343 D31 -2.80448 -0.00008 0.00301 0.00075 0.00376 -2.80072 D32 -2.90244 0.00005 0.00234 0.00277 0.00511 -2.89733 D33 1.21956 0.00007 0.00157 0.00328 0.00485 1.22441 D34 -0.78708 -0.00001 0.00241 0.00180 0.00420 -0.78288 D35 0.00011 0.00000 0.00001 0.00002 0.00003 0.00013 D36 2.14664 0.00002 0.00050 0.00020 0.00069 2.14733 D37 -2.10445 0.00002 0.00011 0.00021 0.00032 -2.10413 D38 2.10467 -0.00002 -0.00010 -0.00016 -0.00026 2.10441 D39 -2.03198 0.00000 0.00039 0.00002 0.00040 -2.03158 D40 0.00011 0.00000 0.00001 0.00003 0.00003 0.00015 D41 -2.14643 -0.00001 -0.00048 -0.00015 -0.00063 -2.14706 D42 0.00011 0.00000 0.00001 0.00003 0.00003 0.00014 D43 2.03220 0.00000 -0.00038 0.00004 -0.00034 2.03186 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.013842 0.001800 NO RMS Displacement 0.003679 0.001200 NO Predicted change in Energy=-2.548292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098974 1.401405 0.340461 2 1 0 0.190500 1.353449 1.437426 3 1 0 0.112982 2.466724 0.083672 4 6 0 1.258612 0.668472 -0.287040 5 1 0 2.078223 1.235482 -0.724003 6 6 0 1.258620 -0.668483 -0.287009 7 1 0 2.078236 -1.235504 -0.723948 8 6 0 0.098973 -1.401393 0.340495 9 1 0 0.190440 -1.353372 1.437463 10 1 0 0.112995 -2.466726 0.083763 11 6 0 -1.255735 0.777511 -0.078994 12 1 0 -1.495208 1.134840 -1.086988 13 1 0 -2.045018 1.161926 0.577981 14 6 0 -1.255703 -0.777521 -0.079075 15 1 0 -2.045063 -1.162036 0.577750 16 1 0 -1.495014 -1.134762 -1.087138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101821 0.000000 3 H 1.095921 1.754435 0.000000 4 C 1.508545 2.140991 2.164164 0.000000 5 H 2.253450 2.872140 2.455700 1.088209 0.000000 6 C 2.454166 2.864047 3.358484 1.336954 2.118442 7 H 3.464640 3.864940 4.268602 2.118442 2.470986 8 C 2.802797 2.966613 3.876659 2.454160 3.464635 9 H 2.966577 2.706822 4.053627 2.864045 3.864949 10 H 3.876664 4.053658 4.933450 3.358481 4.268600 11 C 1.549330 2.173208 2.180204 2.525295 3.426522 12 H 2.156404 3.043364 2.393874 2.905329 3.593228 13 H 2.170361 2.402680 2.569787 3.450468 4.324545 14 C 2.599784 2.988698 3.524899 2.907907 3.947553 15 H 3.350288 3.473392 4.250785 3.874647 4.944101 16 H 3.318280 3.924994 4.114262 3.387368 4.303248 6 7 8 9 10 6 C 0.000000 7 H 1.088209 0.000000 8 C 1.508542 2.253451 0.000000 9 H 2.141001 2.872171 1.101822 0.000000 10 H 2.164164 2.455703 1.095921 1.754439 0.000000 11 C 2.907946 3.947602 2.599774 2.988600 3.524909 12 H 3.387551 4.303467 3.318372 3.924979 4.114395 13 H 3.874613 4.944079 3.350179 3.473141 4.250692 14 C 2.525262 3.426480 1.549323 2.173205 2.180198 15 H 3.450467 4.324513 2.170362 2.402746 2.569719 16 H 2.905189 3.593073 2.156391 3.043379 2.393915 11 12 13 14 15 11 C 0.000000 12 H 1.095939 0.000000 13 H 1.096521 1.753609 0.000000 14 C 1.555032 2.174942 2.194583 0.000000 15 H 2.194582 2.889520 2.323961 1.096521 0.000000 16 H 2.174947 2.269602 2.889620 1.095939 1.753610 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 1.401347 -0.094178 0.343994 2 1 0 1.353396 -0.090233 1.444764 3 1 0 2.466643 -0.131064 0.089384 4 6 0 0.667653 -1.303388 -0.180614 5 1 0 1.234126 -2.158149 -0.544880 6 6 0 -0.669301 -1.302553 -0.180581 7 1 0 -1.236859 -2.156605 -0.544821 8 6 0 -1.401450 -0.092413 0.344032 9 1 0 -1.353426 -0.088469 1.444799 10 1 0 -2.466806 -0.127969 0.089484 11 6 0 0.778278 1.219461 -0.191321 12 1 0 1.135700 1.370423 -1.216280 13 1 0 1.163223 2.062483 0.394757 14 6 0 -0.776754 1.220399 -0.191397 15 1 0 -1.160737 2.063969 0.394526 16 1 0 -1.133901 1.371643 -1.216410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6222884 4.5514295 2.5898448 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 236.0396815260 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= 2.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts3_irc_final_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 0.000000 0.000032 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.639153924 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0102 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 -0.000060605 0.000175172 0.000130043 2 1 -0.000001250 -0.000023232 -0.000062970 3 1 -0.000001926 -0.000009256 -0.000042812 4 6 0.000047768 -0.000174150 -0.000041111 5 1 0.000002410 0.000060653 0.000009132 6 6 0.000047682 0.000174200 -0.000041375 7 1 0.000002362 -0.000060674 0.000009089 8 6 -0.000060865 -0.000175336 0.000130533 9 1 -0.000001379 0.000023326 -0.000063033 10 1 -0.000002006 0.000009240 -0.000042804 11 6 -0.000062988 0.000154652 -0.000018117 12 1 0.000052789 -0.000001066 0.000015212 13 1 0.000023885 -0.000020902 0.000010880 14 6 -0.000062828 -0.000154649 -0.000018381 15 1 0.000023675 0.000021023 0.000010608 16 1 0.000053276 0.000001002 0.000015108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175336 RMS 0.000073106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165643 RMS 0.000032691 Search for a local minimum. Step number 5 out of a maximum of 99 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 5 DE= -3.21D-06 DEPred=-2.55D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 8.4853D-01 9.1974D-02 Trust test= 1.26D+00 RLast= 3.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00284 0.00303 0.01252 0.01261 0.01855 Eigenvalues --- 0.02830 0.02925 0.03673 0.04404 0.04760 Eigenvalues --- 0.05108 0.05784 0.05814 0.07730 0.08477 Eigenvalues --- 0.08743 0.09166 0.09187 0.09976 0.11719 Eigenvalues --- 0.12409 0.16000 0.16022 0.19259 0.20466 Eigenvalues --- 0.21930 0.25702 0.26029 0.27987 0.29235 Eigenvalues --- 0.30013 0.34603 0.35082 0.35543 0.35549 Eigenvalues --- 0.35596 0.35629 0.35640 0.35851 0.36814 Eigenvalues --- 0.38386 0.63589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.21847500D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23051 -0.14469 -0.15697 0.07115 Iteration 1 RMS(Cart)= 0.00115326 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 -0.00006 -0.00028 0.00006 -0.00023 2.08191 R2 2.07099 0.00000 -0.00010 0.00007 -0.00002 2.07097 R3 2.85074 0.00011 0.00029 0.00009 0.00038 2.85112 R4 2.92781 0.00000 0.00017 -0.00016 0.00001 2.92782 R5 2.05642 0.00003 -0.00012 0.00019 0.00007 2.05649 R6 2.52648 0.00000 -0.00006 -0.00007 -0.00014 2.52634 R7 2.05642 0.00003 -0.00012 0.00019 0.00007 2.05649 R8 2.85073 0.00011 0.00029 0.00009 0.00038 2.85111 R9 2.08214 -0.00006 -0.00028 0.00006 -0.00023 2.08191 R10 2.07099 0.00000 -0.00010 0.00007 -0.00002 2.07097 R11 2.92780 0.00000 0.00017 -0.00016 0.00001 2.92781 R12 2.07102 -0.00003 -0.00022 0.00011 -0.00011 2.07091 R13 2.07212 -0.00002 -0.00022 0.00012 -0.00010 2.07202 R14 2.93858 0.00017 0.00039 0.00027 0.00066 2.93924 R15 2.07212 -0.00002 -0.00022 0.00012 -0.00010 2.07202 R16 2.07102 -0.00003 -0.00022 0.00011 -0.00011 2.07091 A1 1.84889 0.00001 0.00026 0.00016 0.00042 1.84932 A2 1.90618 0.00000 -0.00033 0.00022 -0.00011 1.90607 A3 1.90143 0.00001 0.00030 -0.00002 0.00028 1.90172 A4 1.94442 0.00002 0.00000 -0.00031 -0.00031 1.94411 A5 1.91684 0.00001 -0.00026 0.00002 -0.00025 1.91659 A6 1.94323 -0.00005 0.00004 -0.00005 0.00000 1.94323 A7 2.08616 -0.00007 -0.00045 -0.00022 -0.00067 2.08549 A8 2.07813 0.00003 0.00044 0.00011 0.00056 2.07869 A9 2.11888 0.00004 -0.00001 0.00011 0.00010 2.11899 A10 2.11888 0.00004 -0.00001 0.00011 0.00011 2.11899 A11 2.07813 0.00003 0.00044 0.00011 0.00056 2.07869 A12 2.08616 -0.00007 -0.00045 -0.00022 -0.00067 2.08549 A13 1.90620 0.00000 -0.00033 0.00022 -0.00010 1.90609 A14 1.94443 0.00002 0.00000 -0.00031 -0.00031 1.94411 A15 1.94321 -0.00005 0.00004 -0.00005 -0.00001 1.94320 A16 1.84890 0.00001 0.00026 0.00016 0.00042 1.84932 A17 1.90144 0.00001 0.00030 -0.00002 0.00029 1.90172 A18 1.91684 0.00001 -0.00026 0.00002 -0.00025 1.91659 A19 1.88470 -0.00003 -0.00033 -0.00012 -0.00045 1.88424 A20 1.90287 0.00000 0.00005 -0.00010 -0.00005 1.90282 A21 1.98524 0.00002 0.00036 0.00008 0.00044 1.98568 A22 1.85405 0.00002 0.00030 0.00009 0.00039 1.85443 A23 1.90287 0.00000 -0.00033 0.00018 -0.00016 1.90271 A24 1.92903 -0.00001 -0.00006 -0.00012 -0.00018 1.92886 A25 1.98524 0.00002 0.00035 0.00008 0.00044 1.98568 A26 1.90288 0.00000 0.00005 -0.00010 -0.00005 1.90283 A27 1.88469 -0.00003 -0.00033 -0.00013 -0.00046 1.88423 A28 1.92903 -0.00001 -0.00006 -0.00012 -0.00018 1.92886 A29 1.90288 0.00000 -0.00033 0.00018 -0.00015 1.90272 A30 1.85405 0.00002 0.00030 0.00009 0.00039 1.85444 D1 -1.81377 -0.00001 0.00179 0.00040 0.00219 -1.81158 D2 1.32172 -0.00001 0.00133 0.00028 0.00162 1.32334 D3 0.22258 0.00002 0.00191 0.00055 0.00246 0.22504 D4 -2.92512 0.00002 0.00145 0.00043 0.00188 -2.92323 D5 2.36892 0.00000 0.00160 0.00031 0.00191 2.37083 D6 -0.77878 0.00001 0.00113 0.00020 0.00133 -0.77744 D7 2.80053 0.00001 -0.00053 -0.00064 -0.00117 2.79936 D8 0.79324 0.00001 -0.00074 -0.00062 -0.00136 0.79188 D9 -1.36820 0.00001 -0.00095 -0.00045 -0.00140 -1.36960 D10 0.78270 -0.00001 -0.00087 -0.00082 -0.00169 0.78100 D11 -1.22459 -0.00002 -0.00108 -0.00081 -0.00188 -1.22648 D12 2.89715 -0.00002 -0.00129 -0.00064 -0.00193 2.89522 D13 -1.37936 -0.00001 -0.00071 -0.00041 -0.00111 -1.38048 D14 2.89653 -0.00001 -0.00091 -0.00039 -0.00130 2.89523 D15 0.73509 -0.00001 -0.00113 -0.00022 -0.00135 0.73374 D16 -3.13537 0.00000 0.00046 0.00012 0.00059 -3.13479 D17 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13540 0.00000 -0.00046 -0.00011 -0.00058 3.13482 D20 -1.32170 0.00001 -0.00133 -0.00028 -0.00161 -1.32331 D21 2.92512 -0.00002 -0.00145 -0.00043 -0.00188 2.92324 D22 0.77880 -0.00001 -0.00113 -0.00019 -0.00133 0.77747 D23 1.81382 0.00001 -0.00179 -0.00039 -0.00218 1.81165 D24 -0.22255 -0.00002 -0.00191 -0.00054 -0.00245 -0.22499 D25 -2.36887 0.00000 -0.00159 -0.00030 -0.00189 -2.37076 D26 -0.73528 0.00001 0.00112 0.00018 0.00130 -0.73398 D27 -2.89673 0.00001 0.00090 0.00035 0.00125 -2.89547 D28 1.37917 0.00001 0.00069 0.00037 0.00106 1.38023 D29 1.36801 -0.00001 0.00094 0.00041 0.00135 1.36937 D30 -0.79343 -0.00001 0.00073 0.00058 0.00131 -0.79212 D31 -2.80072 -0.00001 0.00052 0.00060 0.00112 -2.79960 D32 -2.89733 0.00002 0.00128 0.00060 0.00188 -2.89545 D33 1.22441 0.00002 0.00107 0.00077 0.00184 1.22625 D34 -0.78288 0.00001 0.00086 0.00079 0.00165 -0.78123 D35 0.00013 0.00000 0.00001 0.00003 0.00004 0.00017 D36 2.14733 0.00001 0.00029 -0.00013 0.00016 2.14749 D37 -2.10413 0.00003 0.00043 0.00001 0.00044 -2.10369 D38 2.10441 -0.00003 -0.00041 0.00005 -0.00036 2.10404 D39 -2.03158 -0.00002 -0.00013 -0.00011 -0.00024 -2.03182 D40 0.00015 0.00000 0.00001 0.00003 0.00004 0.00019 D41 -2.14706 -0.00001 -0.00028 0.00019 -0.00009 -2.14715 D42 0.00014 0.00000 0.00001 0.00003 0.00004 0.00018 D43 2.03186 0.00002 0.00015 0.00017 0.00032 2.03218 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004653 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-3.794412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098826 1.402208 0.340019 2 1 0 0.190645 1.355876 1.436909 3 1 0 0.112732 2.467027 0.081209 4 6 0 1.258635 0.668433 -0.286661 5 1 0 2.078743 1.235557 -0.722635 6 6 0 1.258644 -0.668450 -0.286620 7 1 0 2.078757 -1.235591 -0.722564 8 6 0 0.098821 -1.402193 0.340065 9 1 0 0.190566 -1.355777 1.436958 10 1 0 0.112744 -2.467030 0.081329 11 6 0 -1.255869 0.777685 -0.078572 12 1 0 -1.495528 1.134844 -1.086516 13 1 0 -2.044863 1.161889 0.578783 14 6 0 -1.255830 -0.777696 -0.078674 15 1 0 -2.044923 -1.162023 0.578491 16 1 0 -1.495284 -1.134745 -1.086705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101701 0.000000 3 H 1.095909 1.754609 0.000000 4 C 1.508745 2.140998 2.164108 0.000000 5 H 2.253237 2.871066 2.455174 1.088246 0.000000 6 C 2.454686 2.865148 3.358516 1.336883 2.118470 7 H 3.465140 3.865746 4.268569 2.118470 2.471148 8 C 2.804401 2.969586 3.877895 2.454678 3.465133 9 H 2.969541 2.711653 4.056839 2.865146 3.865756 10 H 3.877901 4.056880 4.934057 3.358513 4.268567 11 C 1.549337 2.173336 2.180017 2.525464 3.426966 12 H 2.156026 3.042977 2.392654 2.905636 3.594157 13 H 2.170291 2.402396 2.570249 3.450448 4.324724 14 C 2.600457 2.990219 3.525160 2.908107 3.948069 15 H 3.350793 3.474833 4.251209 3.874604 4.944284 16 H 3.318563 3.926089 4.113697 3.387564 4.304015 6 7 8 9 10 6 C 0.000000 7 H 1.088246 0.000000 8 C 1.508742 2.253238 0.000000 9 H 2.141012 2.871105 1.101702 0.000000 10 H 2.164108 2.455177 1.095908 1.754614 0.000000 11 C 2.908155 3.948130 2.600444 2.990094 3.525173 12 H 3.387797 4.304292 3.318680 3.926070 4.113866 13 H 3.874561 4.944255 3.350655 3.474514 4.251092 14 C 2.525422 3.426913 1.549328 2.173333 2.180010 15 H 3.450448 4.324684 2.170293 2.402481 2.570164 16 H 2.905458 3.593958 2.156008 3.042995 2.392706 11 12 13 14 15 11 C 0.000000 12 H 1.095878 0.000000 13 H 1.096467 1.753773 0.000000 14 C 1.555381 2.175089 2.194724 0.000000 15 H 2.194722 2.889582 2.323913 1.096468 0.000000 16 H 2.175095 2.269589 2.889709 1.095879 1.753775 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 1.402144 -0.094250 0.343465 2 1 0 1.355815 -0.090636 1.444186 3 1 0 2.466937 -0.131284 0.086833 4 6 0 0.667514 -1.303486 -0.180348 5 1 0 1.234035 -2.158689 -0.543613 6 6 0 -0.669368 -1.302548 -0.180305 7 1 0 -1.237112 -2.156954 -0.543538 8 6 0 -1.402257 -0.092263 0.343513 9 1 0 -1.355837 -0.088639 1.444231 10 1 0 -2.467120 -0.127804 0.086959 11 6 0 0.778546 1.219513 -0.190947 12 1 0 1.135811 1.370671 -1.215868 13 1 0 1.163346 2.062234 0.395561 14 6 0 -0.776834 1.220564 -0.191043 15 1 0 -1.160566 2.063909 0.395268 16 1 0 -1.133777 1.372014 -1.216033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200166 4.5517754 2.5886588 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 236.0162732036 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= 2.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts3_irc_final_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000000 0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.639154327 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012288 0.000008771 0.000009934 2 1 -0.000000327 -0.000002594 -0.000001446 3 1 0.000005463 0.000004985 -0.000002372 4 6 0.000010008 -0.000024341 0.000001404 5 1 0.000002818 0.000015606 -0.000002131 6 6 0.000009825 0.000024349 0.000001197 7 1 0.000002783 -0.000015608 -0.000002176 8 6 -0.000012576 -0.000008883 0.000010229 9 1 -0.000000473 0.000002660 -0.000001402 10 1 0.000005331 -0.000004981 -0.000002303 11 6 0.000009497 0.000003775 0.000001855 12 1 -0.000003465 -0.000004074 -0.000006912 13 1 -0.000011612 -0.000003688 -0.000000115 14 6 0.000009918 -0.000003767 0.000001686 15 1 -0.000011951 0.000003752 -0.000000435 16 1 -0.000002953 0.000004039 -0.000007011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024349 RMS 0.000008394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015384 RMS 0.000004823 Search for a local minimum. Step number 6 out of a maximum of 99 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 5 6 DE= -4.03D-07 DEPred=-3.79D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.45D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00284 0.00300 0.01252 0.01259 0.01855 Eigenvalues --- 0.02831 0.02901 0.03672 0.04269 0.04760 Eigenvalues --- 0.05118 0.05577 0.05813 0.07733 0.08480 Eigenvalues --- 0.08820 0.09165 0.09246 0.09993 0.11719 Eigenvalues --- 0.12389 0.15238 0.15999 0.19268 0.20471 Eigenvalues --- 0.21822 0.25587 0.26032 0.28608 0.29238 Eigenvalues --- 0.29315 0.34810 0.35082 0.35543 0.35566 Eigenvalues --- 0.35596 0.35640 0.35693 0.35893 0.36814 Eigenvalues --- 0.38126 0.63221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01888 0.00001 -0.03692 0.01994 -0.00191 Iteration 1 RMS(Cart)= 0.00008193 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08191 0.00000 -0.00001 0.00000 -0.00001 2.08190 R2 2.07097 0.00001 -0.00001 0.00002 0.00001 2.07098 R3 2.85112 0.00002 0.00004 0.00002 0.00006 2.85118 R4 2.92782 0.00001 0.00004 -0.00001 0.00003 2.92785 R5 2.05649 0.00001 0.00002 0.00001 0.00003 2.05652 R6 2.52634 0.00000 0.00000 0.00000 -0.00001 2.52634 R7 2.05649 0.00001 0.00002 0.00001 0.00003 2.05652 R8 2.85111 0.00002 0.00004 0.00002 0.00006 2.85117 R9 2.08191 0.00000 -0.00001 0.00000 -0.00001 2.08190 R10 2.07097 0.00001 -0.00001 0.00002 0.00001 2.07098 R11 2.92781 0.00001 0.00004 -0.00002 0.00002 2.92783 R12 2.07091 0.00000 0.00000 0.00001 0.00001 2.07092 R13 2.07202 0.00001 0.00000 0.00002 0.00002 2.07204 R14 2.93924 0.00000 0.00002 0.00000 0.00001 2.93926 R15 2.07202 0.00001 0.00000 0.00002 0.00002 2.07204 R16 2.07091 0.00000 0.00000 0.00001 0.00001 2.07092 A1 1.84932 0.00000 0.00006 -0.00002 0.00004 1.84936 A2 1.90607 0.00000 0.00001 -0.00003 -0.00001 1.90606 A3 1.90172 0.00000 0.00001 -0.00001 0.00000 1.90171 A4 1.94411 0.00000 -0.00002 -0.00002 -0.00004 1.94407 A5 1.91659 0.00000 0.00000 0.00005 0.00005 1.91664 A6 1.94323 0.00000 -0.00005 0.00002 -0.00003 1.94320 A7 2.08549 -0.00001 -0.00002 -0.00006 -0.00008 2.08541 A8 2.07869 0.00000 -0.00003 0.00001 -0.00001 2.07868 A9 2.11899 0.00001 0.00005 0.00005 0.00009 2.11908 A10 2.11899 0.00001 0.00005 0.00005 0.00009 2.11908 A11 2.07869 0.00000 -0.00003 0.00001 -0.00001 2.07867 A12 2.08549 -0.00001 -0.00002 -0.00006 -0.00008 2.08541 A13 1.90609 0.00000 0.00001 -0.00002 -0.00001 1.90609 A14 1.94411 0.00000 -0.00002 -0.00002 -0.00004 1.94408 A15 1.94320 0.00000 -0.00005 0.00002 -0.00004 1.94316 A16 1.84932 0.00000 0.00006 -0.00002 0.00004 1.84937 A17 1.90172 0.00000 0.00001 -0.00001 0.00000 1.90172 A18 1.91659 0.00000 0.00000 0.00005 0.00005 1.91664 A19 1.88424 0.00000 0.00001 0.00002 0.00003 1.88428 A20 1.90282 0.00001 0.00002 0.00006 0.00008 1.90290 A21 1.98568 0.00000 -0.00003 0.00002 -0.00001 1.98568 A22 1.85443 0.00000 0.00006 -0.00006 0.00000 1.85444 A23 1.90271 0.00000 -0.00002 -0.00003 -0.00005 1.90266 A24 1.92886 -0.00001 -0.00004 -0.00001 -0.00005 1.92881 A25 1.98568 0.00000 -0.00003 0.00002 -0.00001 1.98567 A26 1.90283 0.00001 0.00002 0.00006 0.00008 1.90292 A27 1.88423 0.00000 0.00001 0.00002 0.00003 1.88426 A28 1.92886 -0.00001 -0.00004 -0.00001 -0.00005 1.92880 A29 1.90272 0.00000 -0.00002 -0.00003 -0.00005 1.90267 A30 1.85444 0.00000 0.00006 -0.00005 0.00000 1.85444 D1 -1.81158 0.00000 -0.00022 0.00000 -0.00022 -1.81180 D2 1.32334 0.00000 -0.00015 0.00005 -0.00010 1.32324 D3 0.22504 0.00000 -0.00014 -0.00006 -0.00020 0.22484 D4 -2.92323 0.00000 -0.00008 0.00000 -0.00008 -2.92331 D5 2.37083 0.00000 -0.00020 0.00001 -0.00019 2.37064 D6 -0.77744 0.00000 -0.00013 0.00007 -0.00007 -0.77751 D7 2.79936 0.00000 0.00017 -0.00004 0.00013 2.79949 D8 0.79188 0.00000 0.00008 -0.00002 0.00006 0.79195 D9 -1.36960 0.00000 0.00013 -0.00005 0.00008 -1.36952 D10 0.78100 0.00000 0.00009 -0.00004 0.00005 0.78106 D11 -1.22648 0.00000 0.00000 -0.00001 -0.00001 -1.22648 D12 2.89522 0.00000 0.00006 -0.00005 0.00001 2.89523 D13 -1.38048 0.00000 0.00016 -0.00007 0.00009 -1.38039 D14 2.89523 0.00000 0.00007 -0.00004 0.00003 2.89526 D15 0.73374 0.00000 0.00012 -0.00008 0.00004 0.73378 D16 -3.13479 0.00000 -0.00007 -0.00006 -0.00013 -3.13491 D17 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D18 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D19 3.13482 0.00000 0.00007 0.00006 0.00013 3.13495 D20 -1.32331 0.00000 0.00015 -0.00005 0.00010 -1.32321 D21 2.92324 0.00000 0.00008 0.00000 0.00008 2.92332 D22 0.77747 0.00000 0.00013 -0.00006 0.00007 0.77754 D23 1.81165 0.00000 0.00022 0.00002 0.00023 1.81188 D24 -0.22499 0.00000 0.00014 0.00007 0.00021 -0.22478 D25 -2.37076 0.00000 0.00020 0.00000 0.00020 -2.37056 D26 -0.73398 0.00000 -0.00012 0.00004 -0.00009 -0.73407 D27 -2.89547 0.00000 -0.00007 0.00000 -0.00007 -2.89555 D28 1.38023 0.00000 -0.00016 0.00002 -0.00014 1.38009 D29 1.36937 0.00000 -0.00013 0.00001 -0.00012 1.36924 D30 -0.79212 0.00000 -0.00008 -0.00003 -0.00011 -0.79223 D31 -2.79960 0.00000 -0.00017 0.00000 -0.00017 -2.79977 D32 -2.89545 0.00000 -0.00006 0.00001 -0.00005 -2.89550 D33 1.22625 0.00000 -0.00001 -0.00003 -0.00003 1.22622 D34 -0.78123 0.00000 -0.00009 0.00000 -0.00010 -0.78133 D35 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020 D36 2.14749 0.00000 -0.00002 0.00011 0.00009 2.14758 D37 -2.10369 0.00000 0.00002 0.00002 0.00004 -2.10365 D38 2.10404 0.00000 -0.00002 0.00005 0.00003 2.10407 D39 -2.03182 0.00001 -0.00004 0.00013 0.00009 -2.03173 D40 0.00019 0.00000 0.00000 0.00003 0.00004 0.00022 D41 -2.14715 0.00000 0.00002 -0.00005 -0.00003 -2.14717 D42 0.00018 0.00000 0.00000 0.00003 0.00003 0.00021 D43 2.03218 -0.00001 0.00004 -0.00006 -0.00002 2.03216 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-7.468903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1017 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5087 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5493 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0882 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3369 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0882 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5087 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1017 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0959 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5493 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0959 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0965 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5554 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0965 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9581 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2099 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.9604 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.3894 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.8127 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.3391 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.4895 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.1004 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.409 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.409 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.1 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.4899 -DE/DX = 0.0 ! ! A13 A(6,8,9) 109.2111 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.3896 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.337 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9585 -DE/DX = 0.0 ! ! A17 A(9,8,14) 108.9608 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.8127 -DE/DX = 0.0 ! ! A19 A(1,11,12) 107.9593 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.0237 -DE/DX = 0.0 ! ! A21 A(1,11,14) 113.7713 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.2512 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.0175 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.5154 -DE/DX = 0.0 ! ! A25 A(8,14,11) 113.7709 -DE/DX = 0.0 ! ! A26 A(8,14,15) 109.0244 -DE/DX = 0.0 ! ! A27 A(8,14,16) 107.9585 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.5153 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.018 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.2513 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -103.7958 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 75.8216 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 12.8937 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -167.489 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 135.8384 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -44.5443 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 160.3917 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 45.3716 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -78.4725 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 44.7482 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -70.2719 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 165.884 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -79.0956 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 165.8843 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 42.0402 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.61 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.002 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0003 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.6117 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -75.8199 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 167.4892 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 44.5459 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 103.7997 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -12.8912 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -135.8346 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -42.0542 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -165.8984 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 79.0814 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 78.4589 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -45.3853 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -160.4055 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -165.8968 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 70.259 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -44.7612 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0097 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 123.0424 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -120.5325 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 120.5528 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -116.4145 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0106 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -123.0224 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0102 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 116.4354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098826 1.402208 0.340019 2 1 0 0.190645 1.355876 1.436909 3 1 0 0.112732 2.467027 0.081209 4 6 0 1.258635 0.668433 -0.286661 5 1 0 2.078743 1.235557 -0.722635 6 6 0 1.258644 -0.668450 -0.286620 7 1 0 2.078757 -1.235591 -0.722564 8 6 0 0.098821 -1.402193 0.340065 9 1 0 0.190566 -1.355777 1.436958 10 1 0 0.112744 -2.467030 0.081329 11 6 0 -1.255869 0.777685 -0.078572 12 1 0 -1.495528 1.134844 -1.086516 13 1 0 -2.044863 1.161889 0.578783 14 6 0 -1.255830 -0.777696 -0.078674 15 1 0 -2.044923 -1.162023 0.578491 16 1 0 -1.495284 -1.134745 -1.086705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101701 0.000000 3 H 1.095909 1.754609 0.000000 4 C 1.508745 2.140998 2.164108 0.000000 5 H 2.253237 2.871066 2.455174 1.088246 0.000000 6 C 2.454686 2.865148 3.358516 1.336883 2.118470 7 H 3.465140 3.865746 4.268569 2.118470 2.471148 8 C 2.804401 2.969586 3.877895 2.454678 3.465133 9 H 2.969541 2.711653 4.056839 2.865146 3.865756 10 H 3.877901 4.056880 4.934057 3.358513 4.268567 11 C 1.549337 2.173336 2.180017 2.525464 3.426966 12 H 2.156026 3.042977 2.392654 2.905636 3.594157 13 H 2.170291 2.402396 2.570249 3.450448 4.324724 14 C 2.600457 2.990219 3.525160 2.908107 3.948069 15 H 3.350793 3.474833 4.251209 3.874604 4.944284 16 H 3.318563 3.926089 4.113697 3.387564 4.304015 6 7 8 9 10 6 C 0.000000 7 H 1.088246 0.000000 8 C 1.508742 2.253238 0.000000 9 H 2.141012 2.871105 1.101702 0.000000 10 H 2.164108 2.455177 1.095908 1.754614 0.000000 11 C 2.908155 3.948130 2.600444 2.990094 3.525173 12 H 3.387797 4.304292 3.318680 3.926070 4.113866 13 H 3.874561 4.944255 3.350655 3.474514 4.251092 14 C 2.525422 3.426913 1.549328 2.173333 2.180010 15 H 3.450448 4.324684 2.170293 2.402481 2.570164 16 H 2.905458 3.593958 2.156008 3.042995 2.392706 11 12 13 14 15 11 C 0.000000 12 H 1.095878 0.000000 13 H 1.096467 1.753773 0.000000 14 C 1.555381 2.175089 2.194724 0.000000 15 H 2.194722 2.889582 2.323913 1.096468 0.000000 16 H 2.175095 2.269589 2.889709 1.095879 1.753775 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 1.402144 -0.094250 0.343465 2 1 0 1.355815 -0.090636 1.444186 3 1 0 2.466937 -0.131284 0.086833 4 6 0 0.667514 -1.303486 -0.180348 5 1 0 1.234035 -2.158689 -0.543613 6 6 0 -0.669368 -1.302548 -0.180305 7 1 0 -1.237112 -2.156954 -0.543538 8 6 0 -1.402257 -0.092263 0.343513 9 1 0 -1.355837 -0.088639 1.444231 10 1 0 -2.467120 -0.127804 0.086959 11 6 0 0.778546 1.219513 -0.190947 12 1 0 1.135811 1.370671 -1.215868 13 1 0 1.163346 2.062234 0.395561 14 6 0 -0.776834 1.220564 -0.191043 15 1 0 -1.160566 2.063909 0.395268 16 1 0 -1.133777 1.372014 -1.216033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200166 4.5517754 2.5886588 ********************************************************************** 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 -- -10.17951 -10.17950 -10.17752 -10.17734 -10.17297 Alpha occ. eigenvalues -- -10.17211 -0.82167 -0.73025 -0.73001 -0.61400 Alpha occ. eigenvalues -- -0.58691 -0.49539 -0.48652 -0.46511 -0.39639 Alpha occ. eigenvalues -- -0.39453 -0.39065 -0.37140 -0.37038 -0.31781 Alpha occ. eigenvalues -- -0.31249 -0.29693 -0.23357 Alpha virt. eigenvalues -- 0.02885 0.08809 0.11449 0.13070 0.14817 Alpha virt. eigenvalues -- 0.15030 0.16914 0.18707 0.19085 0.20892 Alpha virt. eigenvalues -- 0.21391 0.23458 0.24790 0.25111 0.31143 Alpha virt. eigenvalues -- 0.36796 0.41913 0.50310 0.51532 0.54794 Alpha virt. eigenvalues -- 0.56721 0.58884 0.61785 0.62635 0.63000 Alpha virt. eigenvalues -- 0.64488 0.65836 0.69566 0.71073 0.72106 Alpha virt. eigenvalues -- 0.77823 0.81934 0.85082 0.85545 0.86040 Alpha virt. eigenvalues -- 0.86277 0.87888 0.88669 0.92461 0.92633 Alpha virt. eigenvalues -- 0.93704 0.94531 0.97867 0.98886 1.11768 Alpha virt. eigenvalues -- 1.14054 1.17618 1.35423 1.37771 1.39372 Alpha virt. eigenvalues -- 1.50188 1.52922 1.60445 1.65833 1.72729 Alpha virt. eigenvalues -- 1.73173 1.83067 1.88131 1.88169 1.89432 Alpha virt. eigenvalues -- 1.92157 1.97080 1.99780 2.06335 2.11752 Alpha virt. eigenvalues -- 2.17678 2.19377 2.20731 2.30403 2.30980 Alpha virt. eigenvalues -- 2.37391 2.38151 2.43689 2.47489 2.51320 Alpha virt. eigenvalues -- 2.57232 2.63339 2.66447 2.73262 2.87963 Alpha virt. eigenvalues -- 2.98668 4.11205 4.20013 4.24384 4.40019 Alpha virt. eigenvalues -- 4.46053 4.64241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024882 0.368926 0.368614 0.387173 -0.052775 -0.045821 2 H 0.368926 0.605565 -0.040121 -0.036235 0.003684 -0.010834 3 H 0.368614 -0.040121 0.600417 -0.029885 -0.005579 0.004983 4 C 0.387173 -0.036235 -0.029885 4.870633 0.366926 0.697317 5 H -0.052775 0.003684 -0.005579 0.366926 0.607717 -0.042666 6 C -0.045821 -0.010834 0.004983 0.697317 -0.042666 4.870637 7 H 0.006284 -0.000167 -0.000147 -0.042665 -0.008385 0.366927 8 C -0.022112 0.003078 0.000312 -0.045825 0.006284 0.387171 9 H 0.003078 0.003511 -0.000100 -0.010834 -0.000167 -0.036233 10 H 0.000312 -0.000100 -0.000001 0.004983 -0.000147 -0.029886 11 C 0.374129 -0.039281 -0.030560 -0.038450 0.003743 -0.020148 12 H -0.038095 0.005807 -0.007104 -0.002352 0.000203 0.001670 13 H -0.032349 -0.005890 0.000089 0.004476 -0.000150 0.000679 14 C -0.041674 -0.004189 0.004535 -0.020145 -0.000083 -0.038453 15 H 0.002199 0.000784 -0.000139 0.000679 0.000012 0.004477 16 H 0.002253 -0.000016 -0.000169 0.001671 -0.000010 -0.002353 7 8 9 10 11 12 1 C 0.006284 -0.022112 0.003078 0.000312 0.374129 -0.038095 2 H -0.000167 0.003078 0.003511 -0.000100 -0.039281 0.005807 3 H -0.000147 0.000312 -0.000100 -0.000001 -0.030560 -0.007104 4 C -0.042665 -0.045825 -0.010834 0.004983 -0.038450 -0.002352 5 H -0.008385 0.006284 -0.000167 -0.000147 0.003743 0.000203 6 C 0.366927 0.387171 -0.036233 -0.029886 -0.020148 0.001670 7 H 0.607716 -0.052775 0.003684 -0.005579 -0.000082 -0.000009 8 C -0.052775 5.024881 0.368922 0.368614 -0.041672 0.002255 9 H 0.003684 0.368922 0.605568 -0.040121 -0.004191 -0.000016 10 H -0.005579 0.368614 -0.040121 0.600418 0.004536 -0.000169 11 C -0.000082 -0.041672 -0.004191 0.004536 5.008783 0.377403 12 H -0.000009 0.002255 -0.000016 -0.000169 0.377403 0.601235 13 H 0.000012 0.002197 0.000784 -0.000139 0.365390 -0.038810 14 C 0.003743 0.374139 -0.039282 -0.030559 0.369035 -0.035063 15 H -0.000150 -0.032350 -0.005888 0.000087 -0.034444 0.004750 16 H 0.000203 -0.038099 0.005807 -0.007102 -0.035064 -0.010857 13 14 15 16 1 C -0.032349 -0.041674 0.002199 0.002253 2 H -0.005890 -0.004189 0.000784 -0.000016 3 H 0.000089 0.004535 -0.000139 -0.000169 4 C 0.004476 -0.020145 0.000679 0.001671 5 H -0.000150 -0.000083 0.000012 -0.000010 6 C 0.000679 -0.038453 0.004477 -0.002353 7 H 0.000012 0.003743 -0.000150 0.000203 8 C 0.002197 0.374139 -0.032350 -0.038099 9 H 0.000784 -0.039282 -0.005888 0.005807 10 H -0.000139 -0.030559 0.000087 -0.007102 11 C 0.365390 0.369035 -0.034444 -0.035064 12 H -0.038810 -0.035063 0.004750 -0.010857 13 H 0.612412 -0.034444 -0.009746 0.004751 14 C -0.034444 5.008773 0.365388 0.377403 15 H -0.009746 0.365388 0.612413 -0.038809 16 H 0.004751 0.377403 -0.038809 0.601238 Mulliken charges: 1 1 C -0.305024 2 H 0.145480 3 H 0.134856 4 C -0.107467 5 H 0.121392 6 C -0.107467 7 H 0.121392 8 C -0.305020 9 H 0.145476 10 H 0.134855 11 C -0.259127 12 H 0.139153 13 H 0.130738 14 C -0.259125 15 H 0.130737 16 H 0.139152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024689 4 C 0.013925 6 C 0.013925 8 C -0.024689 11 C 0.010764 14 C 0.010764 Electronic spatial extent (au): = 550.8412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.2308 Z= 0.0764 Tot= 0.2432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7686 YY= -38.0725 ZZ= -38.4780 XY= -0.0009 XZ= 0.0005 YZ= 0.7907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0044 YY= -0.2995 ZZ= -0.7049 XY= -0.0009 XZ= 0.0005 YZ= 0.7907 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -1.3415 ZZZ= 1.1886 XYY= 0.0015 XXY= -1.8126 XXZ= -1.1228 XZZ= 0.0015 YZZ= 1.8125 YYZ= -1.7003 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.2789 YYYY= -329.6620 ZZZZ= -85.8986 XXXY= 0.0003 XXXZ= 0.0033 YYYX= -0.0035 YYYZ= 8.7465 ZZZX= -0.0010 ZZZY= -1.8654 XXYY= -108.6594 XXZZ= -70.6320 YYZZ= -71.1520 XXYZ= 1.8192 YYXZ= 0.0033 ZZXY= -0.0004 N-N= 2.360162732036D+02 E-N=-1.014303905912D+03 KE= 2.322583114121D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C6H10|JC6613|13-Oc t-2015|0||# opt rb3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,0.098825569,1.4022081464,0.3400190691|H,0.1906446596,1.3558755 775,1.4369092557|H,0.112731812,2.4670272891,0.0812092261|C,1.258635304 8,0.6684327874,-0.28666055|H,2.0787426201,1.2355574192,-0.7226345625|C ,1.2586443826,-0.6684501473,-0.2866202894|H,2.0787568126,-1.2355906566 ,-0.7225639245|C,0.0988212387,-1.4021933504,0.3400645875|H,0.190565612 ,-1.3557771701,1.4369579393|H,0.1127438619,-2.4670300849,0.0813287288| C,-1.2558686736,0.77768461,-0.0785721255|H,-1.4955277857,1.1348438753, -1.0865157247|H,-2.0448628439,1.1618892602,0.5787829244|C,-1.255830135 4,-0.777696172,-0.0786735406|H,-2.0449234525,-1.1620233363,0.578491252 4|H,-1.4952839522,-1.1347450176,-1.0867053561||Version=EM64W-G09RevD.0 1|State=1-A|HF=-234.6391543|RMSD=3.821e-009|RMSF=8.394e-006|Dipole=-0. 0878756,0.0000072,0.0378086|Quadrupole=-0.3264273,0.7467648,-0.4203375 ,-0.0000213,-0.6050585,-0.0000292|PG=C01 [X(C6H10)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 16:42:49 2015.